!BIOSYM forcefield 1 #version cff93.frc 2.1 14-Oct-93 #define cff91 > This is the class II cff91 forcefield !Ver Ref Function Label !---- --- --------------------------------- ------ 1.0 1 atom_types cff91 1.0 1 equivalence cff91 1.0 1 quartic_bond cff91 1.0 1 quartic_angle cff91 1.0 1 bond-bond cff91 1.0 1 bond-angle cff91 1.0 1 torsion_3 cff91 1.0 1 angle-angle-torsion_1 cff91 1.0 1 end_bond-torsion_3 cff91 1.0 1 middle_bond-torsion_3 cff91 1.0 1 angle-torsion_3 cff91 2.0 2 wilson_out_of_plane cff91 cff91_auto 1.0 1 angle-angle cff91 1.0 1 bond-bond_1_3 cff91 2.0 2 auto_equivalence cff91_auto 2.0 2 quadratic_bond cff91_auto 2.0 2 quadratic_angle cff91_auto 2.0 2 torsion_1 cff91_auto 2.0 2 nonbond(9-6) cff91 2.0 2 bond_increments cff91 #atom_types cff91 > Atom type definitions for any variant of cff91 > Those with "*" in the comment field are the original cff91 atom types > Masses from CRC 1973/74 pages B-250. !Ver Ref Type Mass Element Connection ID # Comment !---- --- ---- ---------- ------- ----------------------------------------- 1.0 1 c 12.01115 C 4 1 generic SP3 carbon* 1.0 1 c3 12.01115 C 4 2 sp3 carbon with 3 hHs 1 heavy 1.0 1 c2 12.01115 C 4 3 sp3 carbon with 2 H's, 2 Heavy's 1.0 1 co 12.01115 C 4 4 sp3 carbon in acetals* 1.0 1 c3m 12.01115 C 4 5 sp3 carbon in 3-membered ring 1.0 1 c4m 12.01115 C 4 6 sp3 carbon in 4-membered ring 2.0 1 coh 12.01115 C 4 7 sp3 carbon in acetals with hydrogen 2.0 2 c3h 12.01115 C 4 8 sp3 carbon in 3-membered ring with hydrogens 2.0 2 c4h 12.01115 C 4 9 sp3 carbon in 4-membered ring with hydrogens 1.0 1 c1 12.01115 C 4 10 sp3 carbon with 1 H 3 heavies 1.0 1 ca 12.01115 C 4 11 general amino acid alpha carbon (sp3) 1.0 1 cg 12.01115 C 4 12 sp3 alpha carbon in glycine 1.0 1 c= 12.01115 C 3 13 non aromatic doubly bonded carbon* 2.0 3 c=1 12.01115 C 3 14 non aromatic, next to end doubly bonded carbon 2.0 3 c=2 12.01115 C 3 15 non aromatic doubly bonded carbon 2.0 4 c* 12.01115 C 3 16 carbon in carbonyl group of aldehydes/ketones (same as c") 1.0 1 c" 12.01115 C 3 17 carbon in carbonyl group of aldehydes/ketones* 1.0 1 c' 12.01115 C 3 18 carbon in carbonyl group of amides* 1.0 1 cp 12.01115 C 3 19 sp2 aromatic carbon in 5 or 6 membered ring* 1.0 1 c5 12.01115 C 3 20 sp2 aromatic carbon in 5-membered ring 1.0 1 c- 12.01115 C 3 21 C in charged carboxylate* 1.0 1 cr 12.01115 C 3 22 C in neutral arginine* 1.0 1 c+ 12.01115 C 3 23 C in guanidinium group* 1.0 1 cs 12.01115 C 3 24 sp2 aromatic carbon in 5 membered ring next to S 1.0 1 ci 12.01115 C 3 25 sp2 aromatic carbon in charged imidazole ring (His+) 1.0 1 ct 12.01115 C 2 26 sp carbon involved in a triple bond 1.0 1 na 14.00670 N 3 28 sp3 nitrogen in amines* 1.0 1 n3m 14.00670 N 3 29 sp3 nitrogen in 3- membered ring 1.0 1 n4m 14.00670 N 3 30 sp3 nitrogen in 4- membered ring 2.0 2 n3n 14.00670 N 3 31 sp2 nitrogen in 3- membered ring 2.0 2 n4n 14.00670 N 3 32 sp2 nitrogen in 4- membered ring 1.0 1 nb 14.00670 N 3 33 sp2 nitrogen in aromatic amines 1.0 1 nn 14.00670 N 3 34 sp2 nitrogen in aromatic amines* 1.0 1 n 14.00670 N 3 35 generic sp2 nitrogen (in amides)* 1.0 1 np 14.00670 N 2 36 sp2 nitrogen in 5- or 6- membered ring* 2.0 2 npc 14.00670 N 3 37 sp2 nitrogen in 5- or 6- membered ring bonded to a heavy atom 1.0 1 nh 14.00670 N 3 38 sp2 nitrogen in 5-or 6- membered ring with 3 connections* 2.0 2 nho 14.00670 N 3 39 sp2 nitrogen in 6- membered ring next to a carbonyl group and with a hydrogen 2.0 2 nh+ 14.00670 N 3 40 protonated nitrogen in 6- membered ring with hydrogen attached 1.0 1 n+ 14.00670 N 4 41 sp3 nitrogen in protonated amines* 1.0 1 n4 14.00670 N 4 42 sp3 nitrogen in protonated amines 1.0 1 nr 14.00670 N 3 43 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)* 1.0 1 n= 14.00670 N 2 44 non aromatic doubly bonded nitrogen 2.0 3 n=1 14.00670 N 2 45 non aromatic, next to end doubly bonded carbon 2.0 3 n=2 14.00670 N 2 46 non aromatic doubly bonded nitrogen 1.0 1 ni 14.00670 N 3 47 nitrogen in charged imidazole ring 1.0 1 n1 14.00670 N 3 48 sp2 nitrogen in charged arginine 1.0 1 n2 14.00670 N 3 49 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) 1.0 1 nt 14.00670 N 1 50 sp nitrogen involved in a triple bond 1.0 1 nz 14.00670 N 1 51 sp nitrogen in N2 1.0 1 o 15.99940 O 2 52 generic SP3 oxygen* 1.0 1 oh 15.99940 O 2 53 oxygen bonded to hydrogen 1.0 1 oc 15.99940 O 2 54 sp3 oxygen in ether or acetals 1.0 1 oe 15.99940 O 2 55 sp3 oxygen in ester 1.0 1 o3e 15.99940 O 2 56 sp3 oxygen in three membered ring 1.0 1 o4e 15.99940 O 2 57 sp3 oxygen in four membered ring 1.0 1 o' 15.99940 O 1 58 oxygen in carbonyl group* 1.0 1 op 15.99940 O 2 59 sp2 aromatic in an aromatic ring (e.g. furan)* 1.0 1 o* 15.99940 O 2 60 oxygen in water* 1.0 1 o- 15.99940 O 1 61 partial double oxygen carboxylate anion* 1.0 1 h 1.007970 H 1 62 generic hydrogen bound to C or S* 1.0 1 h* 1.007970 H 1 63 hydrogen bonded to nitrogen, Oxygen* 1.0 1 h+ 1.007970 H 1 64 charged hydrogen in cations* 1.0 1 hs 1.007970 H 1 65 hydrogen bonded to sulfur 1.0 1 hc 1.007970 H 1 66 hydrogen bonded to carbon 1.0 1 hp 1.007970 H 1 67 hydrogen bonded to phosphorus 1.0 1 ho 1.007970 H 1 68 hydrogen bonded to oxygen 1.0 1 hn 1.007970 H 1 69 hydrogen bonded to nitrogen 1.0 1 hi 1.007970 H 1 70 Hydrogen in charged imidazole ring 1.0 1 hw 1.007970 H 1 71 hydrogen in water 1.0 1 dw 2.014000 D 1 72 deuterium in heivy water 1.0 1 s 32.06400 S 2 73 sp3 sulfur* 1.0 1 sc 32.06400 S 2 74 sp3 sulfur in methionines (C-S-C) group 2.0 2 s3e 32.06400 S 2 75 sulfur in three membered ring 2.0 2 s4e 32.06400 S 2 76 sulfur in four membered ring 1.0 1 s1 32.06400 S 2 77 sp3 sulfur involved in (S-S) group of disulfides 1.0 1 sh 32.06400 S 2 78 sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine) 1.0 1 sp 32.06400 S 2 79 sulfur in an aromatic ring (e.g. thiophene)* 2.0 1 s' 32.06400 S 1 80 S in thioketone and sulfoxide group* 2.0 5 s* 32.06400 S 1 99 S in sulfone group (equivalent to s") 2.0 5 s" 32.06400 S 1 100 S in sulfone group 1.0 1 s- 32.06400 S 1 81 partial double sulfur bonded to something then bonded to another ! partial double oxygen or sulfur 2.0 1 p 30.97380 P 4 82 general phosphorous atom* 1.0 1 si 28.08600 Si 4 83 silicon atom 1.0 1 ca+ 40.08000 Ca 0 84 calcium ion 1.0 1 f 18.99840 F 1 85 fluorine atom 1.0 1 cl 35.45300 Cl 1 86 chlorine atom 1.0 1 Cl 35.45300 Cl 0 87 chlorine ion 1.0 1 br 79.90900 Br 1 88 bromine atom 1.0 1 Br 79.90900 Br 0 89 bromine ion 1.0 1 i 126.9044 I 0 90 iodine atom 1.0 1 Na 22.98980 Na 0 91 sodium ion 1.0 1 lp 1.000000 L 1 92 lone pair 1.0 1 ar 39.94800 Ar 0 93 Argon atom #equivalence cff91 ! Equivalences ! ----------------------------------------- !Ver Ref Type NonB Bond Angle Torsion OOP !---- --- ---- ---- ---- ----- ------- ---- 1.0 1 h h h h h h 1.0 1 hs h h h h h 1.0 1 hc h h h h h 1.0 1 hp h h h h h 1.0 1 h* h* h* h* h* h* 1.0 1 hn h* h* h* h* h* 1.0 1 hi h* hi h* h* h* 1.0 1 ho h* h* h* h* h* 1.0 1 hw h* h* h* h* h* 1.0 1 h+ h+ h+ h+ h+ h+ 1.0 1 dw h* h* h* h* h* 1.0 1 c c c c c c 1.0 1 c3 c c c c c 1.0 1 c2 c c c c c 1.0 1 co co co co co co 1.0 1 c3m c c c c c 1.0 1 c4m c c c c c 2.0 2 coh c c c c c 2.0 2 c3h c c c c c 2.0 2 c4h c c c c c 1.0 1 c1 c c c c c 1.0 1 ca c c c c c 1.0 1 cg c c c c c 1.0 1 c= c= c= c= c= c= 2.0 3 c=1 c= c=1 c= c=1 c= 2.0 3 c=2 c= c=2 c= c=2 c= 2.0 4 c* c" c" c" c" c" 2.0 4 c" c" c" c" c" c" 1.0 1 c' c' c' c' c' c' 1.0 1 cp cp cp cp cp cp 1.0 1 c5 cp cp cp cp cp 1.0 1 cs cp cp cp cp cp 1.0 1 ci cp cp cp cp cp 1.0 1 cr cr cr cr cr cr 1.0 1 c+ c+ c+ c+ c+ c+ 1.0 1 c- c- c- c- c- c- 1.0 1 ct ct ct ct ct ct 1.0 1 n n n n n n 2.0 2 n3n n n n n n 2.0 2 n4n n n n n n 1.0 1 na na na na na na 1.0 1 n3m na na na na na 1.0 1 n4m na na na na na 1.0 1 nn nn nn nn nn nn 1.0 1 nb nn nn nn nn nn 1.0 1 n+ n+ n+ n+ n+ n+ 1.0 1 n4 n+ n+ n+ n+ n+ 1.0 1 np np np np np np 2.0 2 npc nh nh nh nh nh 1.0 1 nh nh nh nh nh nh 2.0 2 nho nh nh nh nh nh 2.0 2 nh+ nh nh+ nh nh nh 1.0 1 nr nr nr nr nr nr 1.0 1 n2 nr nr nr nr nr 1.0 1 n= n= n= n= n= n= 1.0 1 n=1 n= n=1 n= n=1 n= 1.0 1 n=2 n= n=2 n= n=2 n= 1.0 1 n1 nr nr nr nr nr 1.0 1 ni nh nh nh nh nh 1.0 1 nt nt nt nt nt nt 1.0 1 nz nz nz nz nz nz 1.0 1 o' o' o' o' o' o' 1.0 1 op op op op op op 1.0 1 o o o o o o 1.0 1 oc o o o o o 1.0 1 oe o o o o o 1.0 1 o3e o o o o o 1.0 1 o4e o o o o o 1.0 1 o- o- o- o- o- o- 1.0 1 o* o* o* o* o* o* 1.0 1 oh o o o o o 1.0 1 s s s s s s 1.0 1 sc s s s s s 2.0 2 s3e s s s s s 2.0 2 s4e s s s s s 1.0 1 s1 s s s s s 1.0 1 sh s s s s s 1.0 1 sp sp sp sp sp sp 1.0 5 s' s' s' s' s' s' 2.0 5 s* s" s" s" s" s" 2.0 5 s" s" s" s" s" s" 1.0 1 s- s- s- s- s- s- 1.0 1 p p p p p p 1.0 1 pz p p p p p 1.0 1 f f f f f f 1.0 1 i i i i i i 1.0 1 cl cl cl cl cl cl 1.0 1 br br br br br br 1.0 1 si si si si si si 1.0 1 sz sz sz sz sz sz 1.0 1 nu nu nu nu nu nu 1.0 1 Cl Cl Cl Cl Cl Cl 1.0 1 Br Br Br Br Br Br 1.0 1 Na Na Na Na Na Na 1.0 1 ar ar ar ar ar ar #auto_equivalence cff91_auto ! Equivalences ! ----------------------------------------- !Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP ! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom !---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- ----------- 2.0 2 h h h h_ h_ h_ h_ h_ h_ h_ 2.0 2 d h h h_ h_ h_ h_ h_ h_ h_ 2.0 2 hc h h h_ h_ h_ h_ h_ h_ h_ 2.0 2 hn h* h* h_ h_ h_ h_ h_ h_ h_ 2.0 2 ho h* h* h_ h_ h_ h_ h_ h_ h_ 2.0 2 hp h h h_ h_ h_ h_ h_ h_ h_ 2.0 2 hs h h h_ h_ h_ h_ h_ h_ h_ 2.0 2 h* h* h* h_ h_ h_ h_ h_ h_ h_ 2.0 2 hw h* h* h_ h_ h_ h_ h_ h_ h_ 2.0 2 hi h* hi h_ h_ h_ h_ h_ h_ h_ 2.0 2 h+ h+ h+ h_ h_ h_ h_ h_ h_ h_ 2.0 2 dw h* h* h_ h_ h_ h_ h_ h_ h_ 2.0 2 c c c c_ c_ c_ c_ c_ c_ c_ 2.0 2 cg c c c_ c_ c_ c_ c_ c_ c_ 2.0 2 ca c c c_ c_ c_ c_ c_ c_ c_ 2.0 2 c3 c c c_ c_ c_ c_ c_ c_ c_ 2.0 2 cn c c c_ c_ c_ c_ c_ c_ c_ 2.0 2 c2 c c c_ c_ c_ c_ c_ c_ c_ 2.0 2 c1 c c c_ c_ c_ c_ c_ c_ c_ 2.0 2 co c c c_ c_ c_ c_ c_ c_ c_ 2.0 2 c3m c c c3m_ c3m_ c3m_ c_ c_ c_ c_ 2.0 2 c4m c c c4m_ c4m_ c4m_ c_ c_ c_ c_ 2.0 2 coh c c c_ c_ c_ c_ c_ c_ c_ 2.0 2 c3h c c c3m_ c3m_ c3m_ c_ c_ c_ c_ 2.0 2 c4h c c c4m_ c4m_ c4m_ c_ c_ c_ c_ 2.0 2 cp cp cp cp_ c_ cp_ c_ cp_ c_ cp_ 2.0 2 c5 cp cp cp_ c_ cp_ c_ cp_ c_ cp_ 2.0 2 cs cp cp cp_ c_ cp_ c_ cp_ c_ cp_ 2.0 2 ci cp ci ci_ c_ cp_ c_ cp_ c_ cp_ 2.0 4 c* c" c" c'_ c_ c'_ c_ c'_ c_ c'_ 2.0 4 c" c" c" c'_ c_ c'_ c_ c'_ c_ c'_ 2.0 2 c' c' c' c'_ c_ c'_ c_ c'_ c_ c'_ 2.0 2 cr cr cr cr_ c_ c'_ c_ c=_3 c_ c'_ 2.0 2 c- c- c- c'_ c_ c'_ c_ c'_ c_ c'_ 2.0 2 c+ c+ c+ cr_ c_ c'_ c_ c+_ c_ c'_ 2.0 2 c= c= c= c=_3 c_ c=_ c_ c=_3 c_ c=_ 2.0 2 c=1 c= c= c=_1 c_ c=_ c_ c=_1 c_ c=_ 2.0 2 c=2 c= c= c=_2 c_ c=_ c_ c=_2 c_ c=_ 2.0 2 ct ct ct ct_ c_ ct_ c_ ct_ c_ ct_ 2.0 2 na na na na_ n_ na_ n_ na_ n_ na_ 2.0 2 n3m na na n3m_ n3m_ n3m_ n_ na_ n_ na_ 2.0 2 n4m na na n4m_ n4m_ n4m_ n_ na_ n_ na_ 2.0 2 np np np np_ n_ np_ n_ np_ n_ np_ 2.0 2 npc nh nh np_ n_ np_ n_ np_ n_ np_ 2.0 2 nh nh nh np_ n_ np_ n_ np_ n_ np_ 2.0 2 nho nh nh np_ n_ np_ n_ np_ n_ np_ 2.0 2 nh+ nh nh+ np_ n_ np_ n_ np_ n_ np_ 2.0 2 ni nh nh ni_ n_ np_ n_ np_ n_ np_ 2.0 2 nn nn nn na_ n_ n_ n_ n_ n_ n_ 2.0 2 nb nn nn np_ n_ n_ n_ n_ n_ n_ 2.0 2 n+ n+ n+ n+_ n_ na_ n_ na_ n_ na_ 2.0 2 n4 n+ n+ n+_ n_ na_ n_ na_ n_ na_ 2.0 2 n n n n_ n_ n_ n_ n_ n_ n_ 2.0 2 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_ 2.0 2 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_ 2.0 2 nr nr nr n_ n_ n_ n_ n_ n_ nr_ 2.0 2 n2 nr nr n_ n_ n_ n_ n_ n_ nr_ 2.0 2 n1 nr nr n_ n_ n_ n_ n_ n_ nr_ 2.0 2 n= n= n= n=_3 n_ n_ n_ n=_3 n_ n=_ 2.0 2 n=1 n= n= n=_1 n_ n_ n_ n=_1 n_ n=_ 2.0 2 n=2 n= n= n=_2 n_ n_ n_ n=_2 n_ n=_ 2.0 2 nt nt nt nt_ n_ nt_ n_ nt_ n_ nt_ 2.0 2 nz nz nz nz_ n_ nz_ n_ nz_ n_ nz_ 2.0 2 o o o o_ o_ o_ o_ o_ o_ o_ 2.0 2 o* o* o* o_ o_ o*_ o_ o_ o_ o_ 2.0 2 oh o o o_ o_ o_ o_ o_ o_ o_ 2.0 2 oc o o o_ o_ o_ o_ o_ o_ o_ 2.0 2 oe o o o_ o_ o_ o_ o_ o_ o_ 2.0 2 o3e o o o3e_ o3e_ o3e_ o_ o_ o_ o_ 2.0 2 o4e o o o4e_ o4e_ o4e_ o_ o_ o_ o_ 2.0 2 op op op op_ o_ op_ o_ o_ o_ op_ 2.0 2 o' o' o' o'_ o'_ o_ o_ o_ o_ o_ 2.0 2 o- o- o- o-_ o'_ o_ o_ o_ o_ o_ 2.0 2 s s s s_ s_ s_ s_ s_ s_ s_ 2.0 2 s' s s' s'_ s'_ s_ s_ s_ s_ s_ 2.0 2 s* s s' s'_ s'_ s_ s_ s_ s_ s_ 2.0 2 s" s s' s'_ s'_ s_ s_ s_ s_ s_ 2.0 2 s- s s- s-_ s'_ s_ s_ s_ s_ s_ 2.0 2 sc s s s_ s_ s_ s_ s_ s_ s_ 2.0 2 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_ 2.0 2 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_ 2.0 2 s1 s s s_ s_ s_ s_ s_ s_ s_ 2.0 2 sh s s s_ s_ s_ s_ s_ s_ s_ 2.0 2 sp sp sp sp_ s_ sp_ s_ sp_ s_ sp_ 2.0 2 p p p p_ p_ p_ p_ p_ p_ p_ 2.0 2 pz p p p_ p_ p_ p_ p_ p_ p_ 2.0 2 f f f f_ f_ f_ f_ f_ f_ f_ 2.0 2 i i i i_ f_ i_ i_ i_ i_ i_ 2.0 2 cl cl cl cl_ f_ cl_ c_ cl_ cl_ cl_ 2.0 2 br br br br_ f_ br_ br_ br_ br_ br_ 2.0 2 si si si si_ si_ si_ si_ si_ si_ si_ 2.0 2 sz sz sz sz_ sz_ sz_ sz_ sz_ sz_ sz_ 2.0 2 nu nu nu nu_ nu_ nu_ nu_ nu_ nu_ nu_ 2.0 2 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ 2.0 2 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_ 2.0 2 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_ 2.0 2 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_ #quartic_bond cff91 > E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4 !Ver Ref I J R0 K2 K3 K4 !---- --- ---- ---- ------- -------- --------- -------- 2.1 1 c h 1.1010 341.0000 -691.8900 844.6000 2.1 1 c c 1.5330 299.6700 -501.7700 679.8100 2.1 1 c= c= 1.3521 545.2663 -1005.6330 1225.7415 2.1 1 c c= 1.5060 312.3517 -582.1861 339.8971 2.1 1 c= h 1.0883 365.7679 -725.5404 781.6621 2.1 1 c o 1.4200 400.3954 -835.1951 1313.0142 2.1 1 h* o 0.9650 532.5062 -1282.9050 2004.7658 2.1 1 c na 1.4570 365.8052 -699.6368 998.4842 2.1 1 h* na 1.0060 466.7400 -1073.6018 1251.1056 2.1 1 c s 1.8300 225.2768 -327.7057 488.9722 2.1 1 h s 1.3261 275.1123 -531.3181 562.9630 2.1 1 s s 2.0559 197.6560 -196.1366 644.4103 2.1 1 c c" 1.5140 312.3719 -465.8290 473.8300 2.1 1 c" h 1.1220 304.8631 -623.3705 700.2828 2.1 1 c" o' 1.2160 823.7948 -1878.7940 2303.5311 2.1 1 c" o 1.3649 368.7309 -832.4784 1274.0231 2.1 1 c' o' 1.2195 820.7018 -1875.1000 2303.7600 2.1 1 c' n 1.4160 359.1591 -558.4730 1146.3810 2.1 1 c c' 1.5202 253.7067 -423.0370 396.9000 2.1 1 c n 1.4520 327.1657 -547.8990 526.5000 2.1 1 h* n 1.0100 462.7500 -1053.6300 1545.7570 2.1 1 c' h 1.1110 325.5717 -632.1990 726.0003 2.1 1 c c- 1.5483 253.0800 -449.0300 457.3200 2.1 1 c- o- 1.2339 711.3500 -1543.9000 1858.6000 2.1 1 c- h 1.1331 241.0600 -574.7800 853.7500 2.1 1 c+ nr 1.3834 380.4600 -814.4300 1153.3000 2.1 1 h* nr 1.0023 462.3900 -1044.6000 1468.7000 2.1 1 c nr 1.4695 340.2400 -589.4800 854.5300 2.1 1 o* h* 0.9700 563.2800 -1428.2200 1902.1200 2.1 1 co o 1.4000 382.1362 -675.7497 717.9513 2.1 1 co h 1.0950 346.4590 -724.8431 903.9541 2.1 1 c co 1.5230 320.2731 -361.3125 235.6712 2.1 1 o- p 1.4900 594.3445 -1248.8468 1738.9524 2.1 1 o p 1.5850 349.1523 -686.4057 2480.2598 2.1 1 c n+ 1.5185 312.4135 -550.6634 594.7474 2.1 1 h+ n+ 1.0119 451.3232 -974.3520 1271.9950 2.1 1 c" n 1.4160 359.1591 -558.4730 1146.3810 2.1 1 c' o 1.3649 368.7309 -832.4784 1274.0231 2.1 1 c' cp 1.4056 487.8888 -892.4069 1019.1754 2.1 1 c' nh 1.4176 383.9860 -653.3692 1398.8610 2.1 1 c' np 1.4253 370.2848 -563.9669 1392.5564 2.1 1 c cp 1.5182 333.9231 -532.3681 541.2731 2.1 1 c nh 1.4684 367.6843 -611.8339 574.1627 2.1 1 cp cp 1.4422 360.9911 -594.0915 1154.7317 2.1 1 cp h 1.1009 383.7559 -809.8476 906.9551 2.1 1 cp nh 1.3714 489.8301 -923.6583 982.7275 2.1 1 cp nn 1.4074 402.1404 -423.8432 1406.8396 2.1 1 cp np 1.3501 470.0096 -939.3394 953.0667 2.1 1 cp o 1.3643 478.2606 -911.2268 1365.0897 2.1 1 cp op 1.3383 577.6206 -845.1745 541.9502 2.1 1 cp sp 1.7046 389.0632 -506.4778 397.3705 2.1 1 h* nh 1.0322 477.7461 -1081.3607 1541.7123 2.1 1 h* nn 1.0315 458.1415 -1222.7994 1175.5053 2.1 1 nh np 1.2968 758.1615 -2396.1568 8817.8376 2.1 1 np np 1.2841 576.1309 -1052.3104 1475.5377 2.1 1 co nh 1.4684 367.6843 -611.8339 574.1627 2.1 1 h+ nh 1.0322 495.2246 -1120.9227 1598.1164 1.1 1 c+ n 1.3834 380.4600 -814.4300 1153.3000 1.1 7 nr cr 1.3200 388.0000 0.0000 0.0000 1.1 7 n= cr 1.2600 560.0000 0.0000 0.0000 1.1 7 n= c 1.4750 336.0000 0.0000 0.0000 #quartic_angle cff91 > Delta = Theta - Theta0 > E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4 !Ver Ref I J K Theta0 K2 K3 K4 !---- --- ---- ---- ---- -------- ------- -------- -------- 2.1 1 h c h 107.6600 39.6410 -12.9210 -2.4318 2.1 1 c c h 110.7700 41.4530 -10.6040 5.1290 2.1 1 c c c 112.6700 39.5160 -7.4430 -9.5583 2.1 1 c c= c= 126.2600 43.8250 -27.7266 1.0056 2.1 1 c= c= h 124.8800 35.2766 -17.7740 -1.6215 2.1 1 c c= h 117.2700 30.0944 -8.0826 -7.0163 2.1 1 c c c= 111.7600 45.7026 -10.6396 -9.9121 2.1 1 c= c h 110.0600 41.2784 -14.2963 5.2229 2.1 1 h c= h 115.4900 29.6363 -12.4853 -3.3724 2.1 1 c c= c 121.0100 29.2704 -10.1175 -6.7906 2.1 1 c= c c= 113.0100 44.2251 -10.2683 -9.5886 2.1 1 c o c 104.5000 35.7454 -10.0067 -4.5976 2.1 1 h c o 108.7280 58.5446 -10.8088 -12.4006 2.1 1 c c o 111.2700 54.5381 -8.3642 -13.0838 2.1 1 c o h* 105.8000 52.7061 -12.1090 -9.8681 2.1 1 c na c 112.4436 47.2337 -10.6612 -10.2062 2.1 1 c na h* 110.9538 50.8652 -4.4522 -10.0298 2.1 1 h* na h* 107.0671 45.2520 -7.5558 -9.5120 2.1 1 c c na 111.9100 60.7147 -13.3366 -13.0785 2.1 1 h c na 110.6204 51.3137 -6.7198 -2.6003 2.1 1 c s h 96.8479 56.7336 14.2713 0.0000 2.1 1 c c s 112.5642 47.0276 -10.6790 -10.1687 2.1 1 h c s 107.8522 51.4949 -13.5270 7.0260 2.1 1 c s c 97.5000 57.6938 -5.0559 -11.8206 2.1 1 c s s 100.3000 57.2900 -6.5301 -11.8204 2.1 1 s c s 111.5000 27.9677 0.0000 0.0000 2.1 1 h s s 97.2876 54.4281 0.0000 0.0000 2.1 1 h s h 94.3711 54.9676 0.0000 0.0000 2.1 1 c c c" 108.4000 43.9594 -8.3924 -9.3379 2.1 1 c" c h 107.8594 38.0833 -17.5074 0.0000 2.1 1 c c" h 106.2000 27.4878 -1.9350 14.5545 2.1 1 c c" o' 119.3000 65.1016 -17.9766 0.0000 2.1 1 h c" o' 116.5000 59.6420 -21.9179 0.0000 2.1 1 c c" c 110.5884 34.6214 -7.0939 -7.4032 2.1 1 h c" h 108.6000 40.0764 -6.8139 -8.4349 2.1 1 o c" o' 118.9855 98.6813 -22.2485 10.3673 2.1 1 c c" o 100.3182 38.8631 -3.8323 -7.9802 2.1 1 c" o h* 111.2537 53.5303 -11.8454 -11.5405 2.1 1 c" c o 106.1764 74.4143 -12.6018 -15.5829 2.1 1 c o c" 102.9695 38.9739 -6.2595 -8.1710 2.1 1 h c" o 94.5209 32.3751 -0.6174 -6.5639 2.1 1 n c' o' 125.5420 92.5720 -34.4800 -11.1871 2.1 1 c c' o' 123.1451 55.5431 -17.2123 0.1348 2.1 1 c c' n 116.9257 39.4193 -10.9945 -8.7733 2.1 1 c n c' 111.0372 31.8958 -6.6942 -6.8370 2.1 1 c' n h* 117.9607 37.4964 -8.1837 0.0000 2.1 1 c n h* 113.8683 45.9271 -20.0824 0.0000 2.1 1 c' c n 100.5663 52.0966 -5.2642 -10.7045 2.1 1 c c n 114.3018 42.6589 -10.5464 -9.3243 2.1 1 h c n 108.9372 57.4010 2.9374 0.0000 2.1 1 c c c' 108.5295 51.9747 -9.4851 -10.9985 2.1 1 c' c h 107.7336 40.6099 -28.8121 4.3689 2.1 1 h c' o' 117.8326 45.9187 -22.5264 0.0000 2.1 1 h c' n 110.3935 52.1647 -18.4845 0.0000 2.1 1 h* n h* 116.9402 37.5749 -8.6676 0.0000 2.1 1 c n c 111.5635 39.6084 -8.5459 -8.5152 2.1 1 n c' n 122.5292 104.0857 -36.7315 -24.2616 2.1 1 c' n c' 121.9556 76.3105 -26.3166 -17.6944 2.1 1 c- c h 109.6700 37.9190 -7.3877 -8.0694 2.1 1 c c- o- 115.0600 59.0960 -15.1430 -12.9820 2.1 1 o- c- o- 130.0100 111.2900 -52.3390 -28.1070 2.1 1 c c c- 104.4900 31.3750 -4.4023 -6.5271 2.1 1 h c- o- 112.7500 61.1530 -14.0190 -13.2380 2.1 1 c+ nr h* 119.0700 45.8110 0.0000 0.0000 2.1 1 h* nr h* 110.9100 31.0910 0.0000 0.0000 2.1 1 nr c+ nr 117.4500 83.9840 0.0000 0.0000 2.1 1 c c nr 117.3500 55.0400 0.0000 0.0000 2.1 1 h c nr 107.5000 62.6790 0.0000 0.0000 2.1 1 c nr c+ 117.0900 31.4400 0.0000 0.0000 2.1 1 c nr h* 117.2000 37.2620 0.0000 0.0000 2.1 1 h* o* h* 103.7000 49.8400 -11.6000 -8.0000 2.1 1 c o co 114.9000 75.9520 -12.7574 -14.2975 2.1 1 o co o 110.3400 92.9986 -18.8476 -19.8167 2.1 1 h co o 109.1630 64.6993 -12.5581 -13.7525 2.1 1 h co h 112.0000 51.7025 -9.2552 -9.7747 2.1 1 co o co 106.0000 62.4620 -11.3990 -12.4813 2.1 1 co o h* 105.8000 52.3685 -10.4390 -11.2092 2.1 1 c co o 109.9250 60.8340 -11.7141 -11.6465 2.1 1 c co h 110.7700 41.4537 -10.6040 5.1291 2.1 1 co c o 110.2700 55.4096 -4.4497 -13.3004 2.1 1 co c h 110.7700 41.4537 -10.6040 5.1291 2.1 1 c c co 112.6700 39.5160 -7.4430 -9.5586 2.1 1 c co c 112.6700 39.5160 -7.4430 -9.5586 2.1 1 o- p o- 120.2317 102.3780 -30.8356 -18.8050 2.1 1 o p o- 109.4923 102.3780 -15.1567 -16.7069 2.1 1 o p o 101.5436 72.4462 -6.0210 -15.1418 2.1 1 c o p 112.3804 35.4713 -5.6271 -6.3366 2.1 1 c c n+ 110.1684 56.9654 -13.0376 -11.1516 2.1 1 c n+ c 114.4226 52.7178 -9.4040 -9.4318 2.1 1 c n+ h+ 110.2779 36.6978 -9.3329 -6.6391 2.1 1 h+ n+ h+ 108.0830 41.5038 -7.8032 -9.2717 2.1 1 h c n+ 105.8500 72.2630 -28.1923 0.0000 2.1 1 c c' h 106.2000 27.4878 -1.9350 14.5545 2.1 1 c c' c 110.5884 34.6214 -7.0939 -7.4032 2.1 1 h c' h 108.6000 40.0764 -6.8139 -8.4349 2.1 1 n c" o' 125.5420 92.5720 -34.4800 -11.1871 2.1 1 c c" n 116.9257 39.4193 -10.9945 -8.7733 2.1 1 c n c" 111.0372 31.8958 -6.6942 -6.8370 2.1 1 c" n h* 117.9607 37.4964 -8.1837 0.0000 2.1 1 c" c n 100.5663 52.0966 -5.2642 -10.7045 2.1 1 h c" n 110.3935 52.1647 -18.4845 0.0000 2.1 1 n c" n 122.5292 104.0857 -36.7315 -24.2616 2.1 1 c" n c" 121.9556 76.3105 -26.3166 -17.6944 2.1 1 o c o 110.3400 92.9986 -18.8476 -19.8167 2.1 1 o c' o' 118.9855 98.6813 -22.2485 10.3673 2.1 1 c c' o 100.3182 38.8631 -3.8323 -7.9802 2.1 1 c' o h* 111.2537 53.5303 -11.8454 -11.5405 2.1 1 c' c o 106.1764 74.4143 -12.6018 -15.5829 2.1 1 c o c' 102.9695 38.9739 -6.2595 -8.1710 2.1 1 h c' o 94.5209 32.3751 -0.6174 -6.5639 2.1 1 cp c' nh 112.8171 40.6309 -9.3442 -8.7991 2.1 1 cp c' o' 130.8460 52.1293 -25.2914 -13.3039 2.1 1 nh c' nh 117.1865 87.8982 -31.8468 -22.9410 2.1 1 nh c' np 116.5321 66.2721 -18.1620 -14.7078 2.1 1 nh c' o' 124.1795 83.5207 -31.4614 -19.7772 2.1 1 np c' o' 118.5745 84.9348 -25.4557 -19.1408 2.1 1 c c cp 109.8385 52.7222 -10.3684 -11.2294 2.1 1 c c nh 110.0785 47.2822 -9.4227 -10.0832 2.1 1 cp c h 109.7307 41.3695 -8.0871 -8.8065 2.1 1 h c nh 107.8364 56.1304 -9.8284 -11.8394 2.1 1 nh c o 107.6367 86.8424 -15.0221 -18.3007 2.1 1 c' cp cp 116.1329 44.4642 -11.9681 -9.8399 2.1 1 c' cp h 120.0000 35.4375 0.0000 0.0000 2.1 1 c' cp np 119.9742 44.4531 -14.1347 -10.1319 2.1 1 c cp c' 117.2915 48.2215 -13.6690 -10.7613 2.1 1 c cp cp 118.0997 53.1429 -15.6051 -11.9322 2.1 1 c cp nh 119.8473 39.7596 -12.5755 -9.0526 2.1 1 cp cp cp 116.2348 47.1652 -12.7538 -10.4452 2.1 1 cp cp h 122.8114 32.4512 -11.5816 -7.5840 2.1 1 cp cp nh 120.2462 74.1050 -23.8310 -16.9288 2.1 1 cp cp nn 124.0408 60.0912 -22.5131 -14.2099 2.1 1 cp cp np 119.7348 45.5151 -14.3283 -10.3534 2.1 1 cp cp o 122.2823 76.5384 -26.7444 -17.8001 2.1 1 cp cp op 120.1712 84.2685 -27.0152 -19.2384 2.1 1 cp cp sp 121.0342 64.5422 -21.4406 -14.8440 2.1 1 h cp nh 117.8983 42.1538 -12.2706 -9.4502 2.1 1 h cp np 117.6257 38.9811 -11.2130 -8.7209 2.1 1 h cp op 117.3913 45.0400 -12.8234 -10.0587 2.1 1 h cp sp 121.9652 30.2701 -10.4431 -7.0195 2.1 1 nh cp nh 117.8524 108.8846 -31.6321 -24.4016 2.1 1 nh cp nn 122.9243 74.3709 -26.6619 -17.3992 2.1 1 nh cp np 118.8349 59.1809 -17.9355 -13.3644 2.1 1 nn cp np 114.0724 65.8677 -16.1067 -14.3761 2.1 1 np cp np 119.1507 84.6386 -25.9972 -19.1616 2.1 1 np cp op 120.6191 93.7535 -30.6181 -21.4852 2.1 1 np cp sp 121.4701 68.4124 -23.1338 -15.7944 2.1 1 c' nh c' 119.5472 71.2822 -22.2640 -16.1898 2.1 1 c' nh cp 117.3888 75.3288 -21.4445 -16.8228 2.1 1 c' nh h* 116.3302 35.7811 -4.5754 0.0000 2.1 1 c nh c' 111.5274 35.6937 -7.6868 -7.6720 2.1 1 c nh cp 111.7680 37.0921 -8.0883 -7.9835 2.1 1 cp nh cp 120.2364 106.9228 -34.3707 -24.4238 2.1 1 cp nh h* 120.3264 38.2308 -12.3354 -8.7395 2.1 1 cp nh np 118.9391 126.6349 -38.5489 -28.6207 2.1 1 h* nh np 109.7268 43.7443 -8.5494 -9.3118 2.1 1 cp nn h* 113.9956 41.1206 -10.0182 -8.9704 2.1 1 h* nn h* 111.1507 47.3600 -9.9997 -10.1582 2.1 1 c' np cp 121.2725 83.9129 -28.1481 -19.3393 2.1 1 cp np cp 121.2961 71.0959 -23.8716 -16.3888 2.1 1 cp np nh 120.2854 117.9932 -38.0065 -26.9637 2.1 1 cp np np 122.7778 71.3576 -25.4330 -16.6714 2.1 1 cp o h* 110.4971 63.9697 -13.0429 -13.6721 2.1 1 cp op cp 121.0518 155.7427 -51.7743 -35.8246 2.1 1 cp sp cp 90.7361 201.3505 -1.3980 -40.8049 2.1 1 c co nh 110.0785 47.2822 -9.4227 -10.0832 2.1 1 h co nh 107.8364 56.1304 -9.8284 -11.8394 2.1 1 nh co o 107.6367 86.8424 -15.0221 -18.3007 2.1 1 co nh c' 111.5274 35.6937 -7.6868 -7.6720 2.1 1 co nh cp 111.7680 37.0921 -8.0883 -7.9835 2.1 1 c' nh h+ 116.3302 36.2229 -4.6319 0.0000 2.1 1 cp nh h+ 120.3264 38.7028 -12.4877 -8.8474 2.1 1 h+ nh np 109.7268 44.2843 -8.6550 -9.4268 1.1 1 cr nr h* 122.9480 40.482 -16.2028 0.0 1.1 1 n= cr nr 125.532 101.8765 -41.8094 0.0 1.1 1 nr cr nr 122.5292 104.0857 -36.7315 -24.2616 1.1 1 c n= cr 117.0900 31.6888 0.0000 0.0000 1.1 1 n= c h 107.4989 62.7484 0.0000 0.0000 1.1 1 c c n= 117.2847 55.4431 0.0000 0.0000 1.1 1 c' c n+ 100.5663 52.0966 -5.2642 -10.7045 1.1 1 c' c na 100.5663 52.0966 -5.2642 -10.7045 1.1 1 c c cp 108.4000 43.9594 -8.3924 -9.3379 1.1 1 c cp np 120.0500 44.7148 -22.7352 0.0000 1.1 1 c- c n 100.5663 52.0966 -5.2642 -10.7045 1.1 1 c+ n h* 119.0700 45.8110 0.0000 0.0000 1.1 1 n c+ n 117.4500 83.9840 0.0000 0.0000 1.1 1 nr c+ n 117.4500 83.9840 0.0000 0.0000 1.1 1 c n c+ 117.0900 31.4400 0.0000 0.0000 #bond-bond cff91 > E = K(b,b') * (R - R0) * (R' - R0') !Ver Ref I J K K(b,b') !---- --- ---- ---- ---- ------- 2.1 1 h c h 5.3316 2.1 1 c c h 3.3872 2.1 1 c c c 0.0000 2.1 1 c c= c= 17.7913 2.1 1 c= c= h 10.1047 2.1 1 c c= h 3.4394 2.1 1 c c c= 7.7827 2.1 1 c= c h 9.9922 2.1 1 h c= h 4.8506 2.1 1 c c= c 3.3730 2.1 1 c= c c= 3.3730 2.1 1 c o c -7.1131 2.1 1 h c o 23.1979 2.1 1 c c o 11.4318 2.1 1 c o h* -9.6879 2.1 1 c na c -2.1113 2.1 1 c na h* -6.4168 2.1 1 h* na h* -1.8749 2.1 1 c c na 4.6217 2.1 1 h c na 12.4260 2.1 1 c s h -0.5700 2.1 1 c c s 10.9186 2.1 1 h c s 7.0463 2.1 1 c s c -22.3144 2.1 1 c s s -3.6612 2.1 1 s c s -22.3144 2.1 1 h s s -0.0556 2.1 1 h s h -0.9847 2.1 1 c c c" 16.1683 2.1 1 c" c h 2.2522 2.1 1 c c" h -6.8198 2.1 1 c c" o' 77.5201 2.1 1 h c" o' 72.7273 2.1 1 c c" c -7.1992 2.1 1 h c" h -1.1646 2.1 1 o c" o' 210.1813 2.1 1 c c" o 19.1069 2.1 1 c" o h* -6.2138 2.1 1 c" c o 6.2211 2.1 1 c o c" 26.1360 2.1 1 h c" o 33.1111 2.1 1 n c' o' 138.4954 2.1 1 c c' o' 46.0685 2.1 1 c c' n -6.4788 2.1 1 c n c' 12.1186 2.1 1 c' n h* -4.3126 2.1 1 c n h* -3.4710 2.1 1 c' c n -3.8353 2.1 1 c c n 3.5446 2.1 1 h c n 15.2994 2.1 1 c c c' 5.4199 2.1 1 c' c h 0.7115 2.1 1 h c' o' 42.1741 2.1 1 h c' n 2.8000 2.1 1 h* n h* -0.5655 2.1 1 c n c -1.4980 2.1 1 n c' n 25.9530 2.1 1 c' n c' 25.9530 2.1 1 c- c h -1.1701 2.1 1 c c- o- 57.8750 2.1 1 o- c- o- 166.5900 2.1 1 c c c- 16.4650 2.1 1 h c- o- 55.5960 2.1 1 c+ nr h* 15.7970 2.1 1 h* nr h* 1.4574 2.1 1 nr c+ nr 88.8170 2.1 1 c c nr 22.7100 2.1 1 h c nr 5.6638 2.1 1 c nr c+ 48.6960 2.1 1 c nr h* 12.5630 2.1 1 h* o* h* -9.5000 2.1 1 c o co 31.6531 2.1 1 o co o 77.6433 2.1 1 h co o 30.4012 2.1 1 h co h 8.0415 2.1 1 co o co 77.6433 2.1 1 co o h* 2.3110 2.1 1 c co o 29.1154 2.1 1 c co h 4.7092 2.1 1 co c o 42.4303 2.1 1 co c h 9.6434 2.1 1 c c co 23.8918 2.1 1 c co c 17.8582 2.1 1 o- p o- 22.0031 2.1 1 o p o- 42.9705 2.1 1 o p o 43.9603 2.1 1 c o p 57.0178 2.1 1 c c n+ 35.2778 2.1 1 c n+ c 57.1104 2.1 1 c n+ h+ 23.5852 2.1 1 h+ n+ h+ 8.0796 2.1 1 h c n+ -1.4797 2.1 1 c c' h -6.8198 2.1 1 c c' c -7.1992 2.1 1 h c' h -1.1646 2.1 1 n c" o' 138.4954 2.1 1 c c" n -6.4788 2.1 1 c n c" 12.1186 2.1 1 c" n h* -4.3126 2.1 1 c" c n -3.8353 2.1 1 h c" n 2.8000 2.1 1 n c" n 25.9530 2.1 1 c" n c" 25.9530 2.1 1 o c o -7.1131 2.1 1 o c' o' 210.1813 2.1 1 c c' o 19.1069 2.1 1 c' o h* -6.2138 2.1 1 c' c o 6.2211 2.1 1 c o c' 26.1360 2.1 1 h c' o 33.1111 2.1 1 cp c' nh 7.4609 2.1 1 cp c' o' 109.0782 2.1 1 nh c' nh 75.3464 2.1 1 nh c' np 59.4423 2.1 1 nh c' o' 170.7973 2.1 1 np c' o' 165.2418 2.1 1 c c cp 12.8722 2.1 1 c c nh 35.1903 2.1 1 cp c h 5.1053 2.1 1 h c nh 4.4589 2.1 1 nh c o 85.4245 2.1 1 c' cp cp 78.2947 2.1 1 c' cp h 11.1569 2.1 1 c' cp np 48.3338 2.1 1 c cp c' 33.3230 2.1 1 c cp cp 31.8309 2.1 1 c cp nh 28.1948 2.1 1 cp cp cp 111.5652 2.1 1 cp cp h 10.1123 2.1 1 cp cp nh 112.1925 2.1 1 cp cp nn 71.1306 2.1 1 cp cp np 93.8852 2.1 1 cp cp o 67.5968 2.1 1 cp cp op 119.0806 2.1 1 cp cp sp 108.4343 2.1 1 h cp nh 15.4831 2.1 1 h cp np 28.4319 2.1 1 h cp op 19.1937 2.1 1 h cp sp 8.2636 2.1 1 nh cp nh 135.5447 2.1 1 nh cp nn 82.3303 2.1 1 nh cp np 123.9269 2.1 1 nn cp np 128.4682 2.1 1 np cp np 131.9219 2.1 1 np cp op 168.2376 2.1 1 np cp sp 146.3511 2.1 1 c' nh c' 75.3464 2.1 1 c' nh cp 118.7703 2.1 1 c' nh h* 10.3027 2.1 1 c nh c' 68.0779 2.1 1 c nh cp 41.3497 2.1 1 cp nh cp 135.5447 2.1 1 cp nh h* 1.6696 2.1 1 cp nh np 127.8745 2.1 1 h* nh np 19.7486 2.1 1 cp nn h* -27.0390 2.1 1 h* nn h* -20.1960 2.1 1 c' np cp 156.7167 2.1 1 cp np cp 131.9219 2.1 1 cp np nh 149.4082 2.1 1 cp np np 160.7912 2.1 1 cp o h* 0.0000 2.1 1 cp op cp 175.6976 2.1 1 cp sp cp 30.5919 2.1 1 c co nh 35.1903 2.1 1 h co nh 4.4589 2.1 1 nh co o 85.4245 2.1 1 co nh c' 68.0779 2.1 1 co nh cp 41.3497 2.1 1 c' nh h+ 10.7992 2.1 1 cp nh h+ 1.7501 2.1 1 h+ nh np 20.7004 1.1 1 c+ n h* 15.7970 1.1 1 n c+ n 88.8170 1.1 1 c n c+ 48.6960 #bond-angle cff91 > E = K * (R - R0) * (Theta - Theta0) !Ver Ref I J K K(b,theta) K(b',theta) !---- --- ---- ---- ---- ---------- ----------- 2.1 1 h c h 18.1030 2.1 1 c c h 20.7540 11.4210 2.1 1 c c c 8.0160 2.1 1 c c= c= 31.5885 24.2252 2.1 1 c= c= h 23.3588 19.0592 2.1 1 c c= h 17.6452 15.3492 2.1 1 c c c= 15.9818 18.9779 2.1 1 c= c h 20.8767 14.2741 2.1 1 h c= h 17.9795 2.1 1 c c= c 4.9578 2.1 1 c= c c= 8.2266 2.1 1 c o c -2.8112 2.1 1 h c o 4.6189 55.3270 2.1 1 c c o 2.6868 20.4033 2.1 1 c o h* 28.5800 18.9277 2.1 1 c na c -7.2229 2.1 1 c na h* 31.8096 20.5799 2.1 1 h* na h* 28.0322 2.1 1 c c na 6.0876 16.5702 2.1 1 h c na 13.4582 42.4332 2.1 1 c s h 10.7325 5.1221 2.1 1 c c s -3.5621 22.3865 2.1 1 h c s 9.3225 44.9874 2.1 1 c s c -13.0015 2.1 1 c s s -5.3481 13.1766 2.1 1 s c s -20.1517 2.1 1 h s s -4.4794 15.8741 2.1 1 h s h 7.8128 2.1 1 c c c" 17.6996 13.7504 2.1 1 c" c h 15.5988 14.6287 2.1 1 c c" h 10.1404 4.8798 2.1 1 c c" o' 31.8455 46.6613 2.1 1 h c" o' 12.4733 63.9355 2.1 1 c c" c 13.7595 2.1 1 h c" h 9.2776 2.1 1 o c" o' 57.0987 79.4497 2.1 1 c c" o 1.3435 4.6978 2.1 1 c" o h* 29.8208 22.5219 2.1 1 c" c o -12.1485 6.5577 2.1 1 c o c" -16.6748 21.5366 2.1 1 h c" o 7.7210 19.8871 2.1 1 n c' o' 62.7124 52.4045 2.1 1 c c' o' 34.9982 37.1298 2.1 1 c c' n 25.3712 6.0803 2.1 1 c n c' 3.7812 14.8633 2.1 1 c' n h* 29.5743 10.8422 2.1 1 c n h* 11.8828 5.9339 2.1 1 c' c n -5.1640 17.3942 2.1 1 c c n -5.4790 4.6031 2.1 1 h c n 10.6917 34.8907 2.1 1 c c c' 18.1678 15.8758 2.1 1 c' c h 12.4632 9.1765 2.1 1 h c' o' 15.2461 49.0551 2.1 1 h c' n 22.3253 31.3099 2.1 1 h* n h* 19.8125 2.1 1 c n c -2.0497 2.1 1 n c' n 68.0739 2.1 1 c' n c' 20.0533 2.1 1 c- c h 11.8650 14.9650 2.1 1 c c- o- 51.5840 62.0560 2.1 1 o- c- o- 73.3500 2.1 1 c c c- 23.0840 19.1590 2.1 1 h c- o- 36.5860 60.2920 2.1 1 c+ nr h* 27.0330 7.9962 2.1 1 h* nr h* 8.4895 2.1 1 nr c+ nr 60.9880 2.1 1 c c nr 19.2440 59.4220 2.1 1 h c nr 6.4066 46.3730 2.1 1 c nr c+ 5.7957 39.5260 2.1 1 c nr h* 18.4860 7.8369 2.1 1 h* o* h* 22.3500 2.1 1 c o co 50.9212 55.5195 2.1 1 o co o 62.5837 2.1 1 h co o 16.0468 73.9890 2.1 1 h co h 18.8968 2.1 1 co o co 45.8223 2.1 1 co o h* 41.7606 23.4830 2.1 1 c co o 34.7476 64.4672 2.1 1 c co h 13.3311 12.3831 2.1 1 co c o 39.2291 57.9292 2.1 1 co c h 32.9980 14.6798 2.1 1 c c co 25.2032 30.7043 2.1 1 c co c 27.5441 2.1 1 o- p o- 34.9458 2.1 1 o p o- 73.6550 43.6944 2.1 1 o p o 23.6615 2.1 1 c o p 51.1476 9.8283 2.1 1 c c n+ 4.6293 69.6733 2.1 1 c n+ c 43.7224 2.1 1 c n+ h+ 34.3998 1.7056 2.1 1 h+ n+ h+ 12.6913 2.1 1 h c n+ 15.8820 50.0180 2.1 1 c c' h 10.1404 4.8798 2.1 1 c c' c 13.7595 2.1 1 h c' h 9.2776 2.1 1 n c" o' 62.7124 52.4045 2.1 1 c c" n 25.3712 6.0803 2.1 1 c n c" 3.7812 14.8633 2.1 1 c" n h* 29.5743 10.8422 2.1 1 c" c n -5.1640 17.3942 2.1 1 h c" n 22.3253 31.3099 2.1 1 n c" n 68.0739 2.1 1 c" n c" 20.0533 2.1 1 o c o 62.5837 2.1 1 o c' o' 57.0987 79.4497 2.1 1 c c' o 1.3435 4.6978 2.1 1 c' o h* 29.8208 22.5219 2.1 1 c' c o -12.1485 6.5577 2.1 1 c o c' -16.6748 21.5366 2.1 1 h c' o 7.7210 19.8871 2.1 1 cp c' nh 23.6374 37.3257 2.1 1 cp c' o' 37.0119 93.6845 2.1 1 nh c' nh 60.7172 2.1 1 nh c' np 55.1476 40.6953 2.1 1 nh c' o' 97.5861 120.1330 2.1 1 np c' o' 142.7540 104.0021 2.1 1 c c cp 0.0000 31.0577 2.1 1 c c nh 21.5998 78.6741 2.1 1 cp c h 30.1355 13.1065 2.1 1 h c nh 0.0000 60.1066 2.1 1 nh c o 55.3822 58.4262 2.1 1 c' cp cp 8.4851 16.6917 2.1 1 c' cp h 9.7596 20.7280 2.1 1 c' cp np -23.7633 -28.9403 2.1 1 c cp c' 46.0332 4.5176 2.1 1 c cp cp 48.9246 36.3920 2.1 1 c cp nh 31.2388 30.9793 2.1 1 cp cp cp 47.2482 2.1 1 cp cp h 22.1118 22.4601 2.1 1 cp cp nh 71.3708 92.5229 2.1 1 cp cp nn 31.8490 59.6736 2.1 1 cp cp np 37.8963 28.5656 2.1 1 cp cp o 57.7474 104.7523 2.1 1 cp cp op 92.9152 184.2595 2.1 1 cp cp sp 74.0983 129.9275 2.1 1 h cp nh 20.7455 36.2155 2.1 1 h cp np 19.6264 52.2219 2.1 1 h cp op 21.4101 48.5753 2.1 1 h cp sp 19.0760 20.0484 2.1 1 nh cp nh 150.1693 2.1 1 nh cp nn 56.1085 80.7873 2.1 1 nh cp np 54.1360 48.8922 2.1 1 nn cp np 65.2498 87.1494 2.1 1 np cp np 54.2691 2.1 1 np cp op 97.3568 191.9648 2.1 1 np cp sp 75.4763 139.0793 2.1 1 c' nh c' 12.0442 2.1 1 c' nh cp 17.9819 30.6697 2.1 1 c' nh h* 13.7308 37.0130 2.1 1 c nh c' 12.5587 12.5586 2.1 1 c nh cp 19.5621 0.0000 2.1 1 cp nh cp 102.8689 2.1 1 cp nh h* 6.0489 26.4927 2.1 1 cp nh np 126.7223 185.6599 2.1 1 h* nh np 36.6519 29.5734 2.1 1 cp nn h* 42.8895 17.9791 2.1 1 h* nn h* 20.0662 2.1 1 c' np cp 56.0388 68.2345 2.1 1 cp np cp 86.2787 2.1 1 cp np nh 121.7931 192.3699 2.1 1 cp np np 83.7799 70.6613 2.1 1 cp o h* 57.4767 27.7818 2.1 1 cp op cp 243.6043 2.1 1 cp sp cp 194.7802 2.1 1 c co nh 21.5998 78.6741 2.1 1 h co nh 0.0000 60.1066 2.1 1 nh co o 55.3822 58.4262 2.1 1 co nh c' 12.5587 12.5586 2.1 1 co nh cp 19.5621 0.0000 2.1 1 c' nh h+ 14.3926 38.7967 2.1 1 cp nh h+ 6.3404 27.7694 2.1 1 h+ nh np 38.4182 30.9987 1.1 1 c+ n h* 27.0330 7.9962 1.1 1 n c+ n 60.9880 1.1 1 c n c+ 5.7957 39.5260 #torsion_3 cff91 > E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] } !Ver Ref I J K L V1 Phi0 V2 Phi0 V3 Phi0 !---- --- ---- ---- ---- ---- ------- ------ ------- ------ ------- ------ 2.1 1 h c c h -0.2432 0.0 0.0617 0.0 -0.1383 0.0 2.1 1 c c c h 0.0000 0.0 0.0316 0.0 -0.1781 0.0 2.1 1 c c c c 0.1223 0.0 0.0514 0.0 -0.2230 0.0 2.1 1 c c= c= c 0.0860 0.0 5.1995 0.0 0.0000 0.0 2.1 1 c c= c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0 2.1 1 h c= c= h 0.0000 0.0 4.8974 0.0 0.0000 0.0 2.1 1 c c c= c= 0.2433 0.0 0.0000 0.0 0.1040 0.0 2.1 1 h c c= c= 0.1143 0.0 0.0000 0.0 0.1854 0.0 2.1 1 c c c= h -0.2433 0.0 0.0000 0.0 -0.3281 0.0 2.1 1 h c c= h -0.1143 0.0 0.0000 0.0 -0.1349 0.0 2.1 1 c c c c= 0.0883 0.0 0.0000 0.0 -0.0198 0.0 2.1 1 c= c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0 2.1 1 h c c= c -0.1143 0.0 0.0000 0.0 -0.1682 0.0 2.1 1 c c c= c -0.0871 0.0 0.0619 0.0 -0.7371 0.0 2.1 1 c= c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0 2.1 1 c= c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0 2.1 1 c= c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0 2.1 1 h c o c 0.5302 0.0 0.0000 0.0 -0.2836 0.0 2.1 1 c c o c -0.5203 0.0 -0.3028 0.0 -0.3450 0.0 2.1 1 h c c o -0.1435 0.0 0.2530 0.0 -0.0905 0.0 2.1 1 c c c o 0.7137 0.0 0.2660 0.0 -0.2545 0.0 2.1 1 o c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0 2.1 1 h c o h* 0.1863 0.0 -0.4338 0.0 -0.2121 0.0 2.1 1 c c o h* -0.6732 0.0 -0.4778 0.0 -0.1670 0.0 2.1 1 h c na c 0.1904 0.0 -0.1342 0.0 -0.2460 0.0 2.1 1 h c na h* -0.5187 0.0 -0.4837 0.0 -0.1692 0.0 2.1 1 c c na h* -1.1506 0.0 -0.6344 0.0 -0.1845 0.0 2.1 1 c c na c -0.1406 0.0 0.4168 0.0 0.0150 0.0 2.1 1 h c c na -0.2428 0.0 0.4065 0.0 -0.3079 0.0 2.1 1 c c c na 0.1764 0.0 0.1766 0.0 -0.5206 0.0 2.1 1 na c c na 0.3805 0.0 0.3547 0.0 -0.1102 0.0 2.1 1 c c s h -0.4871 0.0 -0.4514 0.0 -0.1428 0.0 2.1 1 h c s h -0.5374 0.0 -0.5091 0.0 -0.1361 0.0 2.1 1 s c c s -1.2002 0.0 -1.2999 0.0 -0.1626 0.0 2.1 1 h c c s -0.2078 0.0 -0.1060 0.0 -0.3595 0.0 2.1 1 c c s c -1.4542 0.0 0.0443 0.0 -0.1924 0.0 2.1 1 h c s c -0.3338 0.0 -0.0684 0.0 -0.1706 0.0 2.1 1 c s s c -1.5977 0.0 -3.2956 0.0 -0.3844 0.0 2.1 1 c c s s -0.6269 0.0 -0.9598 0.0 -0.4957 0.0 2.1 1 h c s s -0.0610 0.0 -0.6387 0.0 -0.3072 0.0 2.1 1 s c s c -1.9835 0.0 -1.9213 0.0 -0.3816 0.0 2.1 1 c c c s -0.7017 0.0 0.0201 0.0 0.1040 0.0 2.1 1 c s s h -0.4262 0.0 -2.9757 0.0 -0.2134 0.0 2.1 1 h s s h -0.0454 0.0 -3.0247 0.0 -0.2059 0.0 2.1 1 s c s h -0.0887 0.0 -0.9353 0.0 -0.1182 0.0 2.1 1 c c c c" 0.0929 0.0 0.0689 0.0 -0.2466 0.0 2.1 1 c" c c h -0.1569 0.0 -0.2030 0.0 -0.1599 0.0 2.1 1 c c c" h 0.3055 0.0 0.6703 0.0 -0.2816 0.0 2.1 1 c c c" o' 0.6989 0.0 1.2089 0.0 -0.0445 0.0 2.1 1 h c c" h -0.5265 0.0 0.3627 0.0 -0.1792 0.0 2.1 1 h c c" o' -0.9975 0.0 0.9060 0.0 -0.0195 0.0 2.1 1 c c c" c 0.2904 0.0 1.0177 0.0 -0.1085 0.0 2.1 1 h c c" c -0.4768 0.0 0.6051 0.0 -0.1205 0.0 2.1 1 c" c c c" -1.2352 0.0 -0.2551 0.0 -0.1335 0.0 2.1 1 h c c" o -0.6359 0.0 1.4807 0.0 -0.0438 0.0 2.1 1 o' c" o h* -2.7332 0.0 2.9646 0.0 -0.0155 0.0 2.1 1 c c" o h* -2.9126 0.0 1.0199 0.0 -0.2077 0.0 2.1 1 o c c" o' 0.6444 0.0 0.7897 0.0 1.0604 0.0 2.1 1 o' c" o c 0.8905 0.0 3.2644 0.0 0.2646 0.0 2.1 1 h c o c" 0.9513 0.0 0.1155 0.0 0.0720 0.0 2.1 1 c c" o c -2.5594 0.0 2.2013 0.0 0.0325 0.0 2.1 1 c c c" o 1.8341 0.0 2.0603 0.0 -0.0195 0.0 2.1 1 c c o c" 0.1302 0.0 -0.3250 0.0 0.1134 0.0 2.1 1 h c" o c -0.9993 0.0 0.2131 0.0 -0.4274 0.0 2.1 1 c" c o c" -1.8534 0.0 0.1981 0.0 0.2423 0.0 2.1 1 o c c" h -0.0390 0.0 1.4052 0.0 0.0757 0.0 2.1 1 h c" o h* -1.4540 0.0 0.8387 0.0 -0.4912 0.0 2.1 1 c" c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0 2.1 1 o' c' n c 0.8297 0.0 3.7234 0.0 -0.0495 0.0 2.1 1 o' c' n h* -1.6938 0.0 2.7386 0.0 -0.3360 0.0 2.1 1 c c' n c -0.7532 0.0 2.7392 0.0 0.0907 0.0 2.1 1 c c' n h* -0.8236 0.0 2.1467 0.0 -0.2142 0.0 2.1 1 h c c' o' -0.1804 0.0 0.0012 0.0 0.0371 0.0 2.1 1 h c c' n 0.1693 0.0 -0.0090 0.0 -0.0687 0.0 2.1 1 c' c n c' -0.0688 0.0 0.0762 0.0 -0.0618 0.0 2.1 1 c c n c' 0.0143 0.0 -0.0132 0.0 0.0091 0.0 2.1 1 h c n c' 0.0219 0.0 -0.0260 0.0 0.0714 0.0 2.1 1 c' c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0 2.1 1 c c n h* -0.0483 0.0 -0.0077 0.0 -0.0014 0.0 2.1 1 h c n h* -0.0148 0.0 -0.0791 0.0 -0.0148 0.0 2.1 1 n c c' o' 0.0899 0.0 0.1220 0.0 0.0905 0.0 2.1 1 n c c' n -0.0892 0.0 0.1259 0.0 -0.0884 0.0 2.1 1 c c c' o' 0.0442 0.0 0.0292 0.0 0.0562 0.0 2.1 1 c c c' n -0.0368 0.0 0.0389 0.0 -0.0529 0.0 2.1 1 h c c n -0.0228 0.0 0.0280 0.0 -0.1863 0.0 2.1 1 c' c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0 2.1 1 h c' n c 0.3345 0.0 2.5838 0.0 -0.4006 0.0 2.1 1 h c' n h* -0.0078 0.0 2.6186 0.0 -0.0900 0.0 2.1 1 c c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 2.1 1 c c c c' 0.0972 0.0 0.0722 0.0 -0.2581 0.0 2.1 1 c c n c -0.0017 0.0 -0.0072 0.0 0.0008 0.0 2.1 1 h c n c 0.0406 0.0 0.0354 0.0 -0.1649 0.0 2.1 1 c' c c c' 0.0972 0.0 0.0722 0.0 -0.2581 0.0 2.1 1 c' c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 2.1 1 c' c n c -0.0036 0.0 0.0049 0.0 0.0039 0.0 2.1 1 n c' n h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0 2.1 1 o' c' n c' -0.4066 0.0 1.2513 0.0 -0.7507 0.0 2.1 1 h c' n c' 0.1907 0.0 1.1212 0.0 0.0426 0.0 2.1 1 h c c- o- -2.5999 0.0 1.0488 0.0 -0.2089 0.0 2.1 1 c c c c- -0.4054 0.0 0.4825 0.0 0.4345 0.0 2.1 1 c- c c h -1.2767 0.0 0.5949 0.0 0.2379 0.0 2.1 1 c c c- o- 1.7311 0.0 1.8510 0.0 -0.1933 0.0 2.1 1 nr c+ nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0 2.1 1 h c c nr -0.5336 0.0 -0.0444 0.0 -0.1432 0.0 2.1 1 c c nr c+ -5.4418 0.0 -0.0437 0.0 0.8035 0.0 2.1 1 c c nr h* -5.0724 0.0 -0.4980 0.0 -0.4381 0.0 2.1 1 h c nr c+ 2.8272 0.0 -0.3930 0.0 -0.3847 0.0 2.1 1 h c nr h* 1.2659 0.0 -0.7739 0.0 0.0378 0.0 2.1 1 nr c+ nr c -0.6197 0.0 3.0539 0.0 0.1861 0.0 2.1 1 h c o co 0.7568 0.0 -0.1288 0.0 -0.1990 0.0 2.1 1 o co o c 2.0826 0.0 0.7340 0.0 -0.3951 0.0 2.1 1 h co o c 0.0634 0.0 0.4988 0.0 -0.2537 0.0 2.1 1 c c o co -0.4544 0.0 -0.0225 0.0 -0.3651 0.0 2.1 1 o co o co 1.9956 0.0 0.9646 0.0 -0.3751 0.0 2.1 1 h co o co -0.8375 0.0 0.9443 0.0 -0.0718 0.0 2.1 1 o co o h* 0.6654 0.0 0.0227 0.0 -0.2264 0.0 2.1 1 h co o h* 0.6908 0.0 0.9581 0.0 -0.1316 0.0 2.1 1 o c co o 0.7087 0.0 0.7108 0.0 -0.3227 0.0 2.1 1 h c co o -0.9627 0.0 0.3843 0.0 -0.0626 0.0 2.1 1 o c co h -0.4312 0.0 0.0158 0.0 -0.0626 0.0 2.1 1 h c co h -0.6612 0.0 0.5090 0.0 -0.1383 0.0 2.1 1 c co o h* -0.2363 0.0 0.8246 0.0 -0.1565 0.0 2.1 1 co c o h* -0.9316 0.0 -1.0196 0.0 -0.1565 0.0 2.1 1 c co o c -0.4138 0.0 0.8094 0.0 -0.3651 0.0 2.1 1 c c co o 0.8765 0.0 0.5389 0.0 -0.2714 0.0 2.1 1 c c co h 0.7718 0.0 0.6039 0.0 -0.1782 0.0 2.1 1 c c c co 0.1223 0.0 0.0514 0.0 -0.2230 0.0 2.1 1 co c c h 0.1977 0.0 -0.1821 0.0 -0.1782 0.0 2.1 1 co c c o 0.6604 0.0 -0.1214 0.0 -0.2714 0.0 2.1 1 c co o co -0.6154 0.0 0.9560 0.0 -0.3531 0.0 2.1 1 co c o co 1.1237 0.0 -0.7871 0.0 -0.3651 0.0 2.1 1 o c co c 0.6319 0.0 0.2292 0.0 -0.2714 0.0 2.1 1 h c co c -0.7310 0.0 -0.1259 0.0 -0.1782 0.0 2.1 1 c c co c 0.6596 0.0 0.1716 0.0 -0.2230 0.0 2.1 1 c o p o- 0.0256 0.0 0.4666 0.0 -0.0342 0.0 2.1 1 c o p o 0.2154 0.0 -0.0756 0.0 -0.0882 0.0 2.1 1 h c o p 0.1006 0.0 0.1657 0.0 -0.1362 0.0 2.1 1 c c o p -0.1649 0.0 -0.0706 0.0 -0.1013 0.0 2.1 1 n+ c c o 0.2818 0.0 -0.4640 0.0 -0.1837 0.0 2.1 1 h c c n+ -0.2836 0.0 0.2153 0.0 -0.4268 0.0 2.1 1 c c n+ c 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-0.0368 0.0 0.0389 0.0 -0.0529 0.0 2.1 1 h c" n c 0.3345 0.0 2.5838 0.0 -0.4006 0.0 2.1 1 h c" n h* -0.0078 0.0 2.6186 0.0 -0.0900 0.0 2.1 1 c" c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 2.1 1 c" c n c -0.0036 0.0 0.0049 0.0 0.0039 0.0 2.1 1 n c" n h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0 2.1 1 o' c" n c" -0.4066 0.0 1.2513 0.0 -0.7507 0.0 2.1 1 h c" n c" 0.1907 0.0 1.1212 0.0 0.0426 0.0 2.1 1 o c o c 2.0826 0.0 0.7340 0.0 -0.3951 0.0 2.1 1 o c o h* 0.6654 0.0 0.0227 0.0 -0.2264 0.0 2.1 1 h c c' o -0.6359 0.0 1.4807 0.0 -0.0438 0.0 2.1 1 o' c' o h* -2.7332 0.0 2.9646 0.0 -0.0155 0.0 2.1 1 c c' o h* -2.9126 0.0 1.0199 0.0 -0.2077 0.0 2.1 1 o c c' o' 0.6444 0.0 0.7897 0.0 1.0604 0.0 2.1 1 o' c' o c 0.8905 0.0 3.2644 0.0 0.2646 0.0 2.1 1 h c o c' 0.9513 0.0 0.1155 0.0 0.0720 0.0 2.1 1 c c' o c -2.5594 0.0 2.2013 0.0 0.0325 0.0 2.1 1 c c c' o 1.8341 0.0 2.0603 0.0 -0.0195 0.0 2.1 1 c c o c' 0.1302 0.0 -0.3250 0.0 0.1134 0.0 2.1 1 h c' o c -0.9993 0.0 0.2131 0.0 -0.4274 0.0 2.1 1 c' c o c' -1.8534 0.0 0.1981 0.0 0.2423 0.0 2.1 1 o c c' h -0.0390 0.0 1.4052 0.0 0.0757 0.0 2.1 1 h c' o h* -1.4540 0.0 0.8387 0.0 -0.4912 0.0 2.1 1 c' c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0 2.1 1 nh c' cp c 0.0000 0.0 3.0717 0.0 0.0000 0.0 2.1 1 nh c' cp cp 0.0000 0.0 2.9610 0.0 0.0000 0.0 2.1 1 nh c' cp h 0.0000 0.0 2.2222 0.0 0.0000 0.0 2.1 1 nh c' cp np 0.0000 0.0 2.5461 0.0 0.0000 0.0 2.1 1 o' c' cp c 0.0000 0.0 2.4118 0.0 0.0000 0.0 2.1 1 o' c' cp cp 0.0000 0.0 2.6740 0.0 0.0000 0.0 2.1 1 o' c' cp h 0.0000 0.0 2.5081 0.0 0.0000 0.0 2.1 1 o' c' cp np 0.0000 0.0 1.8088 0.0 0.0000 0.0 2.1 1 cp c' nh c' 0.0000 0.0 0.6545 0.0 0.0000 0.0 2.1 1 cp c' nh cp 0.0000 0.0 1.9698 0.0 0.0000 0.0 2.1 1 cp c' nh h* 0.0000 0.0 1.6094 0.0 0.0000 0.0 2.1 1 nh c' nh c 0.0000 0.0 2.6545 0.0 0.0000 0.0 2.1 1 nh c' nh c' 0.0000 0.0 0.0144 0.0 0.0000 0.0 2.1 1 nh c' nh cp 0.0000 0.0 2.2312 0.0 0.0000 0.0 2.1 1 nh c' nh h* -2.1002 0.0 0.9648 0.0 -1.0768 0.0 2.1 1 np c' nh c 0.0000 0.0 2.6510 0.0 0.0000 0.0 2.1 1 np c' nh cp 0.0000 0.0 0.4600 0.0 0.0000 0.0 2.1 1 np c' nh h* 0.0000 0.0 2.3015 0.0 0.0000 0.0 2.1 1 o' c' nh c 0.8962 0.0 3.3318 0.0 -0.0109 0.0 2.1 1 o' c' nh c' -0.8562 0.0 1.7183 0.0 -0.7404 0.0 2.1 1 o' c' nh cp 0.0000 0.0 0.1544 0.0 0.0000 0.0 2.1 1 o' c' nh h* -3.1440 0.0 2.7477 0.0 -0.1953 0.0 2.1 1 nh c' np cp 0.0000 0.0 0.4600 0.0 0.0000 0.0 2.1 1 o' c' np cp 0.0000 0.0 0.4600 0.0 0.0000 0.0 2.1 1 c c c nh 0.5269 0.0 -0.0350 0.0 0.1868 0.0 2.1 1 cp c c h 0.0000 0.0 0.0000 0.0 -0.2072 0.0 2.1 1 h c c nh 0.0000 0.0 0.5125 0.0 0.0000 0.0 2.1 1 nh c c o 0.0973 0.0 -0.3307 0.0 -0.7534 0.0 2.1 1 c c cp cp 0.0000 0.0 0.2936 0.0 0.0000 0.0 2.1 1 c c cp nh 0.0000 0.0 0.0388 0.0 0.0000 0.0 2.1 1 h c cp c' 0.0000 0.0 0.1871 0.0 -0.1696 0.0 2.1 1 h c cp cp 0.0000 0.0 0.3068 0.0 0.0000 0.0 2.1 1 h c cp nh 0.0000 0.0 0.0065 0.0 0.0000 0.0 2.1 1 c c nh c' 0.0000 0.0 0.2451 0.0 0.0000 0.0 2.1 1 c c nh cp 0.0000 0.0 0.1388 0.0 0.0000 0.0 2.1 1 h c nh c' -0.1207 0.0 0.1590 0.0 0.0000 0.0 2.1 1 h c nh cp 0.0000 0.0 0.2442 0.0 0.0000 0.0 2.1 1 o c nh c' 0.0000 0.0 0.0352 0.0 0.0000 0.0 2.1 1 o c nh cp 0.2025 0.0 0.9194 0.0 0.0915 0.0 2.1 1 nh c o c 1.7010 0.0 -0.2418 0.0 -0.9220 0.0 2.1 1 nh c o h* -0.1898 0.0 0.0000 0.0 -0.2351 0.0 2.1 1 c' cp cp h 0.0000 0.0 3.1920 0.0 0.0000 0.0 2.1 1 c' cp cp nh 0.0000 0.0 4.6907 0.0 -0.8309 0.0 2.1 1 c' cp cp np 0.0000 0.0 0.4600 0.0 0.0000 0.0 2.1 1 c cp cp cp 0.0000 0.0 4.5127 0.0 0.0000 0.0 2.1 1 c cp cp h 0.0000 0.0 1.4852 0.0 0.0000 0.0 2.1 1 c cp cp nh 0.0000 0.0 2.7671 0.0 -0.0629 0.0 2.1 1 c cp cp np 0.0000 0.0 3.6384 0.0 0.0000 0.0 2.1 1 cp cp cp cp 1.4140 0.0 1.7338 0.0 0.4072 0.0 2.1 1 cp cp cp h 0.0000 0.0 2.4381 0.0 -0.6019 0.0 2.1 1 cp cp cp nh 0.0000 0.0 3.3502 0.0 0.0000 0.0 2.1 1 cp cp cp nn 0.0000 0.0 2.5659 0.0 0.0000 0.0 2.1 1 cp cp cp np 0.0000 0.0 3.7902 0.0 0.0000 0.0 2.1 1 cp cp cp o 0.0000 0.0 4.5685 0.0 0.0000 0.0 2.1 1 cp cp cp op 0.0000 0.0 3.1324 0.0 0.0000 0.0 2.1 1 cp cp cp sp 0.0000 0.0 2.4594 0.0 0.0000 0.0 2.1 1 h cp cp h 0.0000 0.0 1.5610 0.0 0.0000 0.0 2.1 1 h cp cp nh 0.0000 0.0 2.6631 0.0 -0.3754 0.0 2.1 1 h cp cp nn 0.0000 0.0 0.8987 0.0 0.0000 0.0 2.1 1 h cp cp np 0.0000 0.0 3.5104 0.0 0.0000 0.0 2.1 1 h cp cp o 0.0000 0.0 2.7107 0.0 -0.2212 0.0 2.1 1 h cp cp op 0.0000 0.0 2.6166 0.0 0.0000 0.0 2.1 1 h cp cp sp 0.0000 0.0 2.3869 0.0 0.0000 0.0 2.1 1 nh cp cp nh 0.0000 0.0 4.6860 0.0 0.0000 0.0 2.1 1 nh cp cp np 0.0000 0.0 0.3118 0.0 0.0000 0.0 2.1 1 nn cp cp np 0.0000 0.0 3.4338 0.0 -1.2719 0.0 2.1 1 np cp cp np 0.0000 0.0 4.5713 0.0 0.3428 0.0 2.1 1 np cp cp op 0.0000 0.0 2.5677 0.0 0.0000 0.0 2.1 1 np cp cp sp 0.0000 0.0 3.1937 0.0 0.0000 0.0 2.1 1 c cp nh cp 0.0000 0.0 2.8659 0.0 0.0000 0.0 2.1 1 c cp nh h* 0.0000 0.0 2.4709 0.0 0.0000 0.0 2.1 1 cp cp nh c 0.0000 0.0 0.0500 0.0 0.0000 0.0 2.1 1 cp cp nh c' 0.0000 0.0 0.4600 0.0 0.0000 0.0 2.1 1 cp cp nh cp 0.0000 0.0 1.6363 0.0 2.8983 0.0 2.1 1 cp cp nh h* 0.0000 0.0 2.1268 0.0 0.0000 0.0 2.1 1 cp cp nh np 0.0000 0.0 2.0248 0.0 0.0000 0.0 2.1 1 h cp nh c 0.0000 0.0 2.6739 0.0 -0.2208 0.0 2.1 1 h cp nh c' 0.0000 0.0 0.0367 0.0 0.0000 0.0 2.1 1 h cp nh cp 0.0000 0.0 4.1400 0.0 0.0000 0.0 2.1 1 h cp nh h* 0.0000 0.0 1.3482 0.0 0.0000 0.0 2.1 1 h cp nh np 0.0000 0.0 2.8939 0.0 0.0000 0.0 2.1 1 nh cp nh cp 0.0000 0.0 1.8725 0.0 0.0000 0.0 2.1 1 nh cp nh h* 0.0000 0.0 4.3693 0.0 0.0000 0.0 2.1 1 nn cp nh c' 0.0000 0.0 1.9935 0.0 0.0000 0.0 2.1 1 nn cp nh h* 0.0000 0.0 1.6465 0.0 0.0000 0.0 2.1 1 np cp nh c 0.0000 0.0 4.4829 0.0 0.0000 0.0 2.1 1 np cp nh c' 0.0000 0.0 1.3764 0.0 0.0000 0.0 2.1 1 np cp nh cp 0.7693 0.0 1.5963 0.0 0.0000 0.0 2.1 1 np cp nh h* 0.0000 0.0 3.0263 0.0 -0.4543 0.0 2.1 1 cp cp nn h* -1.8766 0.0 0.9312 0.0 0.0700 0.0 2.1 1 nh cp nn h* -0.8464 0.0 -0.4941 0.0 0.4461 0.0 2.1 1 np cp nn h* -1.7228 0.0 4.0727 0.0 0.1482 0.0 2.1 1 c' cp np cp 0.0000 0.0 6.6073 0.0 0.0000 0.0 2.1 1 cp cp np c' 0.0000 0.0 6.1782 0.0 0.0000 0.0 2.1 1 cp cp np cp 0.0000 0.0 4.3890 0.0 -0.3367 0.0 2.1 1 cp cp np nh 0.0000 0.0 2.8275 0.0 0.0000 0.0 2.1 1 cp cp np np 0.0000 0.0 7.2146 0.0 0.0000 0.0 2.1 1 h cp np cp 0.0000 0.0 4.1911 0.0 0.0000 0.0 2.1 1 h cp np nh 0.0000 0.0 2.6501 0.0 0.0000 0.0 2.1 1 h cp np np 0.0000 0.0 4.4257 0.0 0.0000 0.0 2.1 1 nh cp np cp 0.0000 0.0 4.6809 0.0 0.0000 0.0 2.1 1 nn cp np c' 0.0000 0.0 3.7823 0.0 0.0000 0.0 2.1 1 nn cp np cp 0.0000 0.0 0.4600 0.0 0.0000 0.0 2.1 1 np cp np cp 0.0000 0.0 3.8145 0.0 0.0000 0.0 2.1 1 op cp np cp 0.0000 0.0 1.8218 0.0 0.0000 0.0 2.1 1 op cp np np 0.0000 0.0 2.2574 0.0 0.0000 0.0 2.1 1 sp cp np cp 0.0000 0.0 1.1944 0.0 0.0000 0.0 2.1 1 sp cp np np 0.0000 0.0 1.8720 0.0 0.0000 0.0 2.1 1 cp cp o h* 0.0000 0.0 1.5861 0.0 0.0000 0.0 2.1 1 cp cp op cp 0.0000 0.0 2.5007 0.0 0.0000 0.0 2.1 1 h cp op cp 0.0000 0.0 2.3733 0.0 0.0000 0.0 2.1 1 np cp op cp 0.0000 0.0 3.2979 0.0 0.0000 0.0 2.1 1 cp cp sp cp 0.0000 0.0 3.6731 0.0 0.0000 0.0 2.1 1 h cp sp cp 0.0000 0.0 2.5930 0.0 0.0000 0.0 2.1 1 np cp sp cp 0.0000 0.0 4.4247 0.0 0.0000 0.0 2.1 1 cp nh np cp 0.0000 0.0 2.2057 0.0 0.0000 0.0 2.1 1 h* nh np cp 0.0000 0.0 2.6590 0.0 0.0000 0.0 2.1 1 cp np np cp 0.0000 0.0 6.1786 0.0 0.0000 0.0 2.1 1 o' c' nh co 0.8962 0.0 3.3318 0.0 -0.0109 0.0 2.1 1 np c' nh co 0.0000 0.0 2.6510 0.0 0.0000 0.0 2.1 1 c c co nh 0.5269 0.0 -0.0350 0.0 0.1868 0.0 2.1 1 h c co nh 0.0000 0.0 0.5125 0.0 0.0000 0.0 2.1 1 nh co c o 0.0973 0.0 -0.3307 0.0 -0.7534 0.0 2.1 1 c co nh c' 0.0000 0.0 0.2451 0.0 0.0000 0.0 2.1 1 c co nh cp 0.0000 0.0 0.1388 0.0 0.0000 0.0 2.1 1 h co nh c' -0.1207 0.0 0.1590 0.0 0.0000 0.0 2.1 1 h co nh cp 0.0000 0.0 0.2442 0.0 0.0000 0.0 2.1 1 o co nh c' 0.0000 0.0 0.0352 0.0 0.0000 0.0 2.1 1 o co nh cp 0.2025 0.0 0.9194 0.0 0.0915 0.0 2.1 1 nh co o c 1.7010 0.0 -0.2418 0.0 -0.9220 0.0 2.1 1 nh co o h* -0.1898 0.0 0.0000 0.0 -0.2351 0.0 2.1 1 cp cp nh co 0.0000 0.0 0.0500 0.0 0.0000 0.0 2.1 1 h cp nh co 0.0000 0.0 2.6739 0.0 -0.2208 0.0 2.1 1 np cp nh co 0.0000 0.0 4.4829 0.0 0.0000 0.0 2.1 1 cp c' nh co 0.0000 0.0 0.0000 0.0 0.0000 0.0 2.1 1 co nh c' nh 0.0000 0.0 0.0000 0.0 0.0000 0.0 2.1 1 cp c' nh h+ 0.0000 0.0 1.4695 0.0 0.0000 0.0 2.1 1 nh c' nh h+ -1.9176 0.0 0.8809 0.0 -0.9832 0.0 2.1 1 np c' nh h+ 0.0000 0.0 2.1014 0.0 0.0000 0.0 2.1 1 o' c' nh h+ -2.8706 0.0 2.5088 0.0 -0.1783 0.0 2.1 1 c cp nh h+ 0.0000 0.0 2.2561 0.0 0.0000 0.0 2.1 1 cp cp nh h+ 0.0000 0.0 1.9418 0.0 0.0000 0.0 2.1 1 h cp nh h+ 0.0000 0.0 1.2310 0.0 0.0000 0.0 2.1 1 nh cp nh h+ 0.0000 0.0 3.9893 0.0 0.0000 0.0 2.1 1 nn cp nh h+ 0.0000 0.0 1.5034 0.0 0.0000 0.0 2.1 1 np cp nh h+ 0.0000 0.0 2.7631 0.0 -0.4148 0.0 2.1 1 cp np nh h+ 0.0000 0.0 0.0000 0.0 0.0000 0.0 1.1 1 h c n= cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0 1.1 1 c n= cr nr -7.3589 0.0 0.4643 0.0 -0.1098 0.0 1.1 1 c c n= cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0 1.1 1 h c c n= -0.0228 0.0 0.0280 0.0 -0.1863 0.0 1.1 1 h* nr cr n= -0.7358 0.0 0.4643 0.0 -1.1098 0.0 1.1 1 n= c c c 0.0972 0.0 0.0722 0.0 -0.2581 0.0 1.1 1 nr cr nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0 1.1 1 c' c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0 1.1 1 c" c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0 1.1 1 n+ c c' o' 0.0899 0.0 0.1220 0.0 0.0905 0.0 1.1 1 na c c' o' 0.0899 0.0 0.1220 0.0 0.0905 0.0 1.1 1 n c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0 1.1 1 na c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0 1.1 1 cp c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 1.1 1 cp c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0 1.1 1 c' c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0 1.1 1 c c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 1.1 1 c c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 1.1 1 h c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 1.1 1 c cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0 1.1 1 c cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0 1.1 1 c- c n c' -0.0688 0.0 0.0762 0.0 -0.0618 0.0 1.1 1 c- c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0 1.1 1 n c c- o- 0.0899 0.0 0.1220 0.0 0.0905 0.0 1.1 1 c- c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0 1.1 1 n+ c c' n -0.0892 0.0 0.1259 0.0 -0.0884 0.0 1.1 1 na c c' n -0.0892 0.0 0.1259 0.0 -0.0884 0.0 1.1 1 c' c c c- 0.0972 0.0 0.0722 0.0 -0.2581 0.0 1.1 1 s c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 1.1 1 c' c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0 1.1 1 c- c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 1.1 1 c' c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0 1.1 1 c" c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0 1.1 1 c" c c c' -1.2352 0.0 -0.2551 0.0 -0.1335 0.0 1.1 1 c c c nr 0.0972 0.0 0.0722 0.0 -0.2581 0.0 1.1 1 n c c' o -0.0892 0.0 0.1259 0.0 -0.0884 0.0 1.1 1 c' c na h* -1.1506 0.0 -0.6344 0.0 -0.1845 0.0 1.1 1 n c+ n h* -7.2378 0.0 1.9150 0.0 0.1436 0.0 1.1 1 nr c+ n h* -7.2378 0.0 1.9150 0.0 0.1436 0.0 1.1 1 n c+ nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0 1.1 1 c c n c+ -5.4418 0.0 -0.0437 0.0 0.8035 0.0 1.1 1 h c n c+ 2.8272 0.0 -0.3930 0.0 -0.3847 0.0 1.1 1 n c+ n c -0.6197 0.0 3.0539 0.0 0.1861 0.0 1.1 1 n c+ nr c -0.6197 0.0 3.0539 0.0 0.1861 0.0 1.1 1 nr c+ n c -0.6197 0.0 3.0539 0.0 0.1861 0.0 #angle-angle-torsion_1 cff91 > E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi) !Ver Ref I J K L K(Ang,Ang,Tor) !---- --- ---- ---- ---- ---- -------------- 2.1 1 h c c h -12.5640 2.1 1 c c c h -16.1640 2.1 1 c c c c -22.0450 2.1 1 c c= c= c -5.5205 2.1 1 c c= c= h -7.6912 2.1 1 h c= c= h -7.0058 2.1 1 c c c= c= -20.3707 2.1 1 h c c= c= -13.6826 2.1 1 c c c= h -16.8993 2.1 1 h c c= h -10.9512 2.1 1 c c c c= -27.9127 2.1 1 c= c c h -18.3717 2.1 1 h c c= c -12.8653 2.1 1 c c c= c -2.1072 2.1 1 c= c c= c= -20.1370 2.1 1 c= c c= h -8.3551 2.1 1 c= c c c= -9.6558 2.1 1 h c o c -16.4438 2.1 1 c c o c -19.0059 2.1 1 h c c o -20.2006 2.1 1 c c c o -29.0420 2.1 1 o c c o -14.0484 2.1 1 h c o h* -10.5093 2.1 1 c c o h* -12.1038 2.1 1 h c na c -12.5567 2.1 1 h c na h* -10.4258 2.1 1 c c na h* -7.5499 2.1 1 c c na c -24.3818 2.1 1 h c c na -15.7572 2.1 1 c c c na -27.3953 2.1 1 na c c na -11.2307 2.1 1 c c s h -28.1728 2.1 1 h c s h -18.6334 2.1 1 s c c s -13.9674 2.1 1 h c c s -13.1026 2.1 1 c c s c -32.8949 2.1 1 h c s c -26.4900 2.1 1 c s s c -16.7205 2.1 1 c c s s -24.3566 2.1 1 h c s s -19.9315 2.1 1 s c s c -16.2487 2.1 1 c c c s -26.7100 2.1 1 c s s h -28.2282 2.1 1 h s s h -20.9653 2.1 1 s c s h -7.5707 2.1 1 c c c c" -20.3304 2.1 1 c" c c h -14.3155 2.1 1 c c c" h -9.8926 2.1 1 c c c" o' -24.7000 2.1 1 h c c" h -9.3256 2.1 1 h c c" o' -23.1923 2.1 1 c c c" c -10.3309 2.1 1 h c c" c -12.8684 2.1 1 c" c c c" -4.2783 2.1 1 h c c" o -13.9734 2.1 1 o' c" o h* -16.1882 2.1 1 c c" o h* -10.5663 2.1 1 o c c" o' -23.6140 2.1 1 o' c" o c -32.9368 2.1 1 h c o c" -13.1500 2.1 1 c c" o c -12.2070 2.1 1 c c c" o -0.8819 2.1 1 c c o c" -15.7082 2.1 1 h c" o c -9.5860 2.1 1 c" c o c" -4.2319 2.1 1 o c c" h -2.0131 2.1 1 h c" o h* -6.2388 2.1 1 c" c c o -32.4436 2.1 1 o' c' n c -15.5547 2.1 1 o' c' n h* -7.3186 2.1 1 c c' n c -6.5335 2.1 1 c c' n h* -1.3234 2.1 1 h c c' o' -15.3496 2.1 1 h c c' n -12.2417 2.1 1 c' c n c' -9.2222 2.1 1 c c n c' -7.4314 2.1 1 h c n c' -8.1335 2.1 1 c' c n h* -0.9915 2.1 1 c c n h* -4.6337 2.1 1 h c n h* -6.6590 2.1 1 n c c' o' -6.5339 2.1 1 n c c' n -1.7888 2.1 1 c c c' o' -8.0190 2.1 1 c c c' n -5.4514 2.1 1 h c c n -12.7974 2.1 1 c' c c h -5.3624 2.1 1 h c' n c -5.5930 2.1 1 h c' n h* -5.3514 2.1 1 c c c n -1.0631 2.1 1 c c c c' -0.3801 2.1 1 c c n c -1.7549 2.1 1 h c n c -12.2367 2.1 1 c' c c c' 0.1398 2.1 1 c' c c n 0.3510 2.1 1 c' c n c 0.1586 2.1 1 n c' n h* -1.5159 2.1 1 o' c' n c' -3.3556 2.1 1 h c' n c' -0.7515 2.1 1 h c c- o- -19.4570 2.1 1 c c c c- -34.6290 2.1 1 c- c c h -15.6070 2.1 1 c c c- o- -28.7420 2.1 1 nr c+ nr h* -4.4896 2.1 1 h c c nr -27.5064 2.1 1 c c nr c+ -28.6245 2.1 1 c c nr h* -8.8981 2.1 1 h c nr c+ -8.0135 2.1 1 h c nr h* -9.6278 2.1 1 nr c+ nr c -14.5350 2.1 1 h c o co -8.8198 2.1 1 o co o c -12.2542 2.1 1 h co o c -8.6206 2.1 1 c c o co -16.5810 2.1 1 o co o co -39.7343 2.1 1 h co o co -9.9056 2.1 1 o co o h* -11.7817 2.1 1 h co o h* -11.5556 2.1 1 o c co o -45.1784 2.1 1 h c co o -21.9706 2.1 1 o c co h -20.8666 2.1 1 h c co h -12.2560 2.1 1 c co o h* -14.6234 2.1 1 co c o h* -12.6380 2.1 1 c co o c -16.8646 2.1 1 c c co o -28.0469 2.1 1 c c co h -16.8745 2.1 1 c c c co -26.5326 2.1 1 co c c h -16.4618 2.1 1 co c c o -34.2226 2.1 1 c co o co -10.3063 2.1 1 co c o co -17.7832 2.1 1 o c co c -31.0347 2.1 1 h c co c -16.7610 2.1 1 c c co c -20.8909 2.1 1 c o p o- -9.0226 2.1 1 c o p o -9.0226 2.1 1 h c o p -9.0226 2.1 1 c c o p -9.0226 2.1 1 n+ c c o -0.6501 2.1 1 h c c n+ -16.3598 2.1 1 c c n+ c -11.2537 2.1 1 c c n+ h+ -11.8724 2.1 1 c c c n+ -2.3430 2.1 1 h c n+ h+ -9.0674 2.1 1 h c n+ c -14.0443 2.1 1 c c c' h -9.8926 2.1 1 h c c' h -9.3256 2.1 1 c c c' c -10.3309 2.1 1 h c c' c -12.8684 2.1 1 o' c" n c -15.5547 2.1 1 o' c" n h* -7.3186 2.1 1 c c" n c -6.5335 2.1 1 c c" n h* -1.3234 2.1 1 h c c" n -12.2417 2.1 1 c" c n c" -9.2222 2.1 1 c c n c" -7.4314 2.1 1 h c n c" -8.1335 2.1 1 c" c n h* -0.9915 2.1 1 n c c" o' -6.5339 2.1 1 n c c" n -1.7888 2.1 1 c c c" n -5.4514 2.1 1 h c" n c -5.5930 2.1 1 h c" n h* -5.3514 2.1 1 c" c c n 0.3510 2.1 1 c" c n c 0.1586 2.1 1 n c" n h* -1.5159 2.1 1 o' c" n c" -3.3556 2.1 1 h c" n c" -0.7515 2.1 1 o c o c -12.2542 2.1 1 o c o h* -11.7817 2.1 1 h c c' o -13.9734 2.1 1 o' c' o h* -16.1882 2.1 1 c c' o h* -10.5663 2.1 1 o c c' o' -23.6140 2.1 1 o' c' o c -32.9368 2.1 1 h c o c' -13.1500 2.1 1 c c' o c -12.2070 2.1 1 c c c' o -0.8819 2.1 1 c c o c' -15.7082 2.1 1 h c' o c -9.5860 2.1 1 c' c o c' -4.2319 2.1 1 o c c' h -2.0131 2.1 1 h c' o h* -6.2388 2.1 1 c' c c o -32.4436 2.1 1 nh c' cp c 0.0000 2.1 1 nh c' cp cp 0.0000 2.1 1 nh c' cp h 0.0000 2.1 1 nh c' cp np 0.0000 2.1 1 o' c' cp c 0.0000 2.1 1 o' c' cp cp 0.0000 2.1 1 o' c' cp h 0.0000 2.1 1 o' c' cp np 0.0000 2.1 1 cp c' nh c' 0.0000 2.1 1 cp c' nh cp 0.0000 2.1 1 cp c' nh h* 0.0000 2.1 1 nh c' nh c 0.0000 2.1 1 nh c' nh c' 0.0000 2.1 1 nh c' nh cp 0.0000 2.1 1 nh c' nh h* -0.9975 2.1 1 np c' nh c 0.0000 2.1 1 np c' nh cp 0.0000 2.1 1 np c' nh h* 0.0000 2.1 1 o' c' nh c -19.9039 2.1 1 o' c' nh c' -5.7302 2.1 1 o' c' nh cp 0.0000 2.1 1 o' c' nh h* -18.8186 2.1 1 nh c' np cp 0.0000 2.1 1 o' c' np cp 0.0000 2.1 1 c c c nh -1.5589 2.1 1 cp c c h -9.7260 2.1 1 h c c nh -21.0681 2.1 1 nh c c o -3.7690 2.1 1 c c cp cp -3.1267 2.1 1 c c cp nh -4.1141 2.1 1 h c cp c' -5.7919 2.1 1 h c cp cp -12.5927 2.1 1 h c cp nh -5.8300 2.1 1 c c nh c' -6.8299 2.1 1 c c nh cp -12.2370 2.1 1 h c nh c' -7.7082 2.1 1 h c nh cp -9.9724 2.1 1 o c nh c' -2.6070 2.1 1 o c nh cp -13.8845 2.1 1 nh c o c -13.5714 2.1 1 nh c o h* -3.0460 2.1 1 c' cp cp h 0.0000 2.1 1 c' cp cp nh -23.1401 2.1 1 c' cp cp np 0.0000 2.1 1 c cp cp cp 0.0000 2.1 1 c cp cp h 0.0000 2.1 1 c cp cp nh -11.4573 2.1 1 c cp cp np 0.0000 2.1 1 cp cp cp cp -16.9228 2.1 1 cp cp cp h -5.1538 2.1 1 cp cp cp nh -12.3164 2.1 1 cp cp cp nn 0.0000 2.1 1 cp cp cp np -23.9731 2.1 1 cp cp cp o 0.0000 2.1 1 cp cp cp op 0.0000 2.1 1 cp cp cp sp 0.0000 2.1 1 h cp cp h 0.0000 2.1 1 h cp cp nh -11.5136 2.1 1 h cp cp nn 0.0000 2.1 1 h cp cp np 0.0000 2.1 1 h cp cp o -5.4056 2.1 1 h cp cp op 0.0000 2.1 1 h cp cp sp 0.0000 2.1 1 nh cp cp nh 0.0000 2.1 1 nh cp cp np 0.0000 2.1 1 nn cp cp np 0.0000 2.1 1 np cp cp np -17.8252 2.1 1 np cp cp op 0.0000 2.1 1 np cp cp sp 0.0000 2.1 1 c cp nh cp 0.0000 2.1 1 c cp nh h* 0.0000 2.1 1 cp cp nh c 0.0000 2.1 1 cp cp nh c' 0.0000 2.1 1 cp cp nh cp 0.0000 2.1 1 cp cp nh h* 1.4974 2.1 1 cp cp nh np 0.0000 2.1 1 h cp nh c -2.5234 2.1 1 h cp nh c' 0.0000 2.1 1 h cp nh cp 0.0000 2.1 1 h cp nh h* 0.0000 2.1 1 h cp nh np 0.0000 2.1 1 nh cp nh cp 0.0000 2.1 1 nh cp nh h* 0.0000 2.1 1 nn cp nh c' 0.0000 2.1 1 nn cp nh h* 0.0000 2.1 1 np cp nh c 0.0000 2.1 1 np cp nh c' 0.0000 2.1 1 np cp nh cp -16.6531 2.1 1 np cp nh h* 0.0000 2.1 1 cp cp nn h* -2.1154 2.1 1 nh cp nn h* -4.3530 2.1 1 np cp nn h* -17.7731 2.1 1 c' cp np cp 0.0000 2.1 1 cp cp np c' 0.0000 2.1 1 cp cp np cp -18.1941 2.1 1 cp cp np nh 0.0000 2.1 1 cp cp np np 0.0000 2.1 1 h cp np cp 0.0000 2.1 1 h cp np nh 0.0000 2.1 1 h cp np np 0.0000 2.1 1 nh cp np cp -24.9997 2.1 1 nn cp np c' 0.0000 2.1 1 nn cp np cp 0.0000 2.1 1 np cp np cp 0.0000 2.1 1 op cp np cp 0.0000 2.1 1 op cp np np 0.0000 2.1 1 sp cp np cp 0.0000 2.1 1 sp cp np np 0.0000 2.1 1 cp cp o h* -1.6666 2.1 1 cp cp op cp 0.0000 2.1 1 h cp op cp 0.0000 2.1 1 np cp op cp 0.0000 2.1 1 cp cp sp cp 0.0000 2.1 1 h cp sp cp 0.0000 2.1 1 np cp sp cp 0.0000 2.1 1 cp nh np cp 0.0000 2.1 1 h* nh np cp 0.0000 2.1 1 cp np np cp 0.0000 2.1 1 o' c' nh co -19.9039 2.1 1 np c' nh co 0.0000 2.1 1 c c co nh -1.5589 2.1 1 h c co nh -21.0681 2.1 1 nh co c o -3.7690 2.1 1 c co nh c' -6.8299 2.1 1 c co nh cp -12.2370 2.1 1 h co nh c' -7.7082 2.1 1 h co nh cp -9.9724 2.1 1 o co nh c' -2.6070 2.1 1 o co nh cp -13.8845 2.1 1 nh co o c -13.5714 2.1 1 nh co o h* -3.0460 2.1 1 cp cp nh co 0.0000 2.1 1 h cp nh co -2.5234 2.1 1 np cp nh co 0.0000 2.1 1 cp c' nh co 0.0000 2.1 1 co nh c' nh 0.0000 2.1 1 cp c' nh h+ 0.0000 2.1 1 nh c' nh h+ -1.0456 2.1 1 np c' nh h+ 0.0000 2.1 1 o' c' nh h+ -19.7255 2.1 1 c cp nh h+ 0.0000 2.1 1 cp cp nh h+ 1.5695 2.1 1 h cp nh h+ 0.0000 2.1 1 nh cp nh h+ 0.0000 2.1 1 nn cp nh h+ 0.0000 2.1 1 np cp nh h+ 0.0000 2.1 1 cp np nh h+ 0.0000 1.1 1 n c+ n h* -4.4896 1.1 1 c c n c+ -28.6245 1.1 1 h c n c+ -8.0135 1.1 1 n c+ n c -14.5350 #end_bond-torsion_3 cff91 > E = (R - R0) * SUM { V(n) * cos[n*phi] } ! LEFT RIGHT ! ------------------------------- ------------------------------- !Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) !---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- 2.1 1 h c c h 0.2130 0.3120 0.0777 2.1 1 c c c h 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 2.1 1 c c c c -0.0732 0.0000 0.0000 2.1 1 c c= c= c -0.5916 0.0000 -0.5440 2.1 1 c c= c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000 2.1 1 h c= c= h 0.7129 0.5161 0.0000 2.1 1 c c c= c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394 2.1 1 h c c= c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811 2.1 1 c c c= h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582 2.1 1 h c c= h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424 2.1 1 c c c c= -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506 2.1 1 c= c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871 2.1 1 h c c= c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440 2.1 1 c c c= c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720 2.1 1 c= c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830 2.1 1 c= c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431 2.1 1 c= c c c= 1.0166 0.0000 0.0446 2.1 1 h c o c -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408 2.1 1 c c o c -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 2.1 1 h c c o 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 2.1 1 c c c o -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 2.1 1 o c c o 1.0165 0.7553 -0.4609 2.1 1 h c o h* -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 2.1 1 c c o h* -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 2.1 1 h c na c -0.5892 0.7140 0.3505 0.0628 0.0873 -0.0882 2.1 1 h c na h* -1.1685 0.9266 -0.0993 0.0850 0.3061 0.2104 2.1 1 c c na h* -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112 2.1 1 c c na c 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079 2.1 1 h c c na 0.1960 0.7056 0.1120 0.1022 0.2090 0.6433 2.1 1 c c c na 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906 2.1 1 na c c na 0.0286 0.0566 -0.0493 2.1 1 c c s h 0.1026 0.0936 -0.0404 -0.3008 0.0606 0.4501 2.1 1 h c s h 0.4376 0.2001 -1.0696 0.2902 0.0695 0.1726 2.1 1 s c c s -0.3252 0.5008 0.5191 2.1 1 h c c s -0.1526 -0.3710 0.1048 1.0661 0.3298 0.4250 2.1 1 c c s c -0.2542 -0.7984 -0.6525 -0.3047 -0.0109 -0.3763 2.1 1 h c s c -0.4100 0.0668 0.4187 0.2592 -0.0166 0.1306 2.1 1 c s s c -0.0160 0.0642 -0.0775 2.1 1 c c s s -0.0989 -0.1548 -0.1585 0.1090 -0.4514 -0.2840 2.1 1 h c s s 0.0538 -0.3336 0.3458 0.0339 0.7691 -0.2377 2.1 1 s c s c 0.1282 -0.1663 0.1418 0.1282 -0.1663 0.1418 2.1 1 c c c s -0.1586 -0.7244 -0.2608 -0.7991 -0.9590 0.5855 2.1 1 c s s h 0.2475 0.6411 0.2772 0.0526 0.2152 0.0004 2.1 1 h s s h -0.0171 0.5036 0.0749 2.1 1 s c s h -0.0051 -0.0077 0.0332 0.0477 -0.0121 0.0282 2.1 1 c c c c" -1.9497 -1.4949 0.1225 -1.5243 -1.0182 -0.2416 2.1 1 c" c c h 0.2217 0.4780 -0.0817 0.0870 0.5143 -0.2448 2.1 1 c c c" h 0.9339 1.2459 0.1801 -0.3141 -0.5118 0.3186 2.1 1 c c c" o' 1.5188 0.8667 0.2685 0.4883 -0.3582 0.3711 2.1 1 h c c" h 0.7414 0.6431 0.3941 0.2593 -0.0896 0.1890 2.1 1 h c c" o' 2.9036 0.5307 0.1439 0.0536 -0.2775 0.1463 2.1 1 c c c" c -0.3054 0.5117 0.1196 0.0055 -0.2149 0.1461 2.1 1 h c c" c 1.2635 0.7301 0.4455 0.1069 -0.4290 -0.0369 2.1 1 c" c c c" 0.8618 0.7987 0.3127 2.1 1 h c c" o 0.7800 1.3339 0.3268 0.4160 -0.1140 0.7099 2.1 1 o' c" o h* -8.0054 3.3904 1.6447 1.7711 -2.7508 -2.6099 2.1 1 c c" o h* -2.0773 0.1649 0.3832 -0.4052 -3.0652 1.3562 2.1 1 o c c" o' 0.8761 0.3895 -0.5940 3.0121 -2.8208 1.7493 2.1 1 o' c" o c -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426 2.1 1 h c o c" 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473 2.1 1 c c" o c 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 2.1 1 c c c" o 0.8660 0.2340 0.2903 2.4127 -1.0894 0.1203 2.1 1 c c o c" -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728 2.1 1 h c" o c -1.6774 1.7552 0.8319 1.5173 -1.5292 1.4230 2.1 1 c" c o c" -0.2051 -0.3586 0.5647 0.0112 1.3736 0.6835 2.1 1 o c c" h 0.1839 0.3790 -0.4879 0.6210 -1.1876 -0.3059 2.1 1 h c" o h* -1.8839 1.7260 -0.3706 -0.4431 -0.0596 0.3788 2.1 1 c" c c o -2.5523 -5.9240 -2.4224 -4.8427 -2.4399 -3.2517 2.1 1 o' c' n c 0.1226 -2.1326 0.5581 0.1598 0.7253 -0.1007 2.1 1 o' c' n h* -0.7604 -2.6431 1.2467 0.1214 0.1936 0.0816 2.1 1 c c' n c 0.0933 -0.4631 0.2883 0.2299 -0.1141 -0.1424 2.1 1 c c' n h* -0.6979 0.5619 0.4212 0.6413 0.1676 0.1440 2.1 1 h c c' o' 1.2143 0.2831 0.3916 -0.2298 0.0354 0.3853 2.1 1 h c c' n -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834 2.1 1 c' c n c' -0.1788 0.2144 -0.2799 -0.4449 0.4259 -0.4353 2.1 1 c c n c' -0.2033 0.0035 0.0560 -0.1245 -0.9369 0.7781 2.1 1 h c n c' -0.3667 0.8197 0.1335 0.2292 1.1732 -0.0580 2.1 1 c' c n h* 0.1092 0.3359 0.0922 0.9007 0.2966 0.0585 2.1 1 c c n h* 0.1320 0.0015 0.1324 -0.0992 -0.0727 -0.4139 2.1 1 h c n h* -0.8983 0.2826 0.0881 -0.4894 0.1644 0.3105 2.1 1 n c c' o' -0.0762 0.2614 0.1618 1.0046 -0.3307 0.6519 2.1 1 n c c' n -0.1738 0.0719 -0.5968 -0.0127 0.0194 -0.9570 2.1 1 c c c' o' 0.2654 0.0503 0.1046 -0.2810 0.0816 -0.1522 2.1 1 c c c' n -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767 2.1 1 h c c n -0.0601 -0.3763 -0.1876 0.3022 0.2513 0.4641 2.1 1 c' c c h -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755 2.1 1 h c' n c -0.5926 -0.0045 0.1486 -0.5331 0.5728 -0.0646 2.1 1 h c' n h* -0.2569 0.4785 0.3565 0.0984 0.5577 0.1172 2.1 1 c c c n 0.0742 0.0105 0.0518 -0.0797 -0.0406 0.0255 2.1 1 c c c c' 0.0062 -0.0002 0.0036 0.0055 0.0060 -0.0009 2.1 1 c c n c -0.1252 -0.1130 -0.0771 -0.0819 -0.0073 -0.0932 2.1 1 h c n c -1.3479 0.7998 0.6752 0.1251 0.3245 -0.0745 2.1 1 c' c c c' 0.0054 -0.0005 -0.0045 2.1 1 c' c c n -0.1317 -0.1114 -0.1157 -0.1685 -0.1479 -0.1479 2.1 1 c' c n c 0.0667 -0.0791 -0.0926 0.0182 -0.0906 -0.0804 2.1 1 n c' n h* 0.0769 -0.5294 -0.0042 -0.4880 -0.7127 0.1319 2.1 1 o' c' n c' -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666 2.1 1 h c' n c' 0.1143 0.1475 0.1538 -0.2108 -0.4200 -0.2274 2.1 1 h c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c c c c- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c- c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nr c+ nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h c c nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nr c+ nr c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h c o co -1.3065 0.9640 0.1694 -0.3957 0.6610 -2.7012 2.1 1 o co o c -1.4231 2.6098 -0.9589 0.9505 0.4133 -0.0855 2.1 1 h co o c -1.4443 1.5817 0.6617 -0.5172 0.9379 -0.7659 2.1 1 c c o co -1.1297 0.5386 -1.0479 2.6424 3.0352 2.2134 2.1 1 o co o co -0.8408 -0.6054 0.6949 -0.8408 -0.6054 0.6949 2.1 1 h co o co -1.8051 1.1174 0.2268 -0.9836 0.3371 -0.8127 2.1 1 o co o h* -3.7746 2.8919 1.7775 -0.3244 0.9765 0.7842 2.1 1 h co o h* -2.0412 1.0130 0.2454 0.4233 0.8609 0.1181 2.1 1 o c co o 6.5700 2.6047 -0.2123 5.9757 2.7675 -1.0693 2.1 1 h c co o 1.3893 1.7936 -0.1689 3.0534 0.6720 0.8766 2.1 1 o c co h 1.8788 2.0056 0.6010 1.2056 0.3465 0.0542 2.1 1 h c co h 0.4462 0.5039 -0.1535 0.3186 0.9335 -0.2557 2.1 1 c co o h* -1.2351 1.3339 0.0783 1.2135 1.1865 1.9751 2.1 1 co c o h* 0.5061 0.6124 0.2470 2.2884 0.3337 0.8635 2.1 1 c co o c -0.7784 1.6040 -0.9654 0.9248 2.0818 0.7481 2.1 1 c c co o 0.0153 0.5749 -0.2366 3.2967 0.9115 -1.0460 2.1 1 c c co h 0.3045 0.7578 0.5695 -0.0684 -0.1384 0.6240 2.1 1 c c c co 1.2536 1.9274 -0.6435 -0.2378 0.2107 -0.4319 2.1 1 co c c h 0.6904 0.3837 0.6096 -0.7529 -0.5395 -0.4135 2.1 1 co c c o -0.5123 0.4634 -0.6686 2.6194 -0.1074 -1.1032 2.1 1 c co o co -1.6586 1.1890 -1.2853 0.8388 0.9978 0.0868 2.1 1 co c o co -1.5185 1.1708 -0.9757 0.7974 3.1031 2.2823 2.1 1 o c co c 4.2893 1.1770 0.3428 0.9348 0.4992 -2.5249 2.1 1 h c co c 1.2948 -0.1714 0.0640 -0.0330 0.7192 1.1163 2.1 1 c c co c -0.2374 -0.3665 -0.5499 -0.5333 -0.1260 -0.0826 2.1 1 c o p o- 0.0000 0.0000 0.0000 -4.5331 1.4046 -0.0078 2.1 1 c o p o 0.0000 0.0000 0.0000 -2.9563 2.1340 1.4126 2.1 1 h c o p 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c c o p 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 n+ c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c c c' h 0.9339 1.2459 0.1801 -0.3141 -0.5118 0.3186 2.1 1 h c c' h 0.7414 0.6431 0.3941 0.2593 -0.0896 0.1890 2.1 1 c c c' c -0.3054 0.5117 0.1196 0.0055 -0.2149 0.1461 2.1 1 h c c' c 1.2635 0.7301 0.4455 0.1069 -0.4290 -0.0369 2.1 1 o' c" n c 0.1226 -2.1326 0.5581 0.1598 0.7253 -0.1007 2.1 1 o' c" n h* -0.7604 -2.6431 1.2467 0.1214 0.1936 0.0816 2.1 1 c c" n c 0.0933 -0.4631 0.2883 0.2299 -0.1141 -0.1424 2.1 1 c c" n h* -0.6979 0.5619 0.4212 0.6413 0.1676 0.1440 2.1 1 h c c" n -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834 2.1 1 c" c n c" -0.1788 0.2144 -0.2799 -0.4449 0.4259 -0.4353 2.1 1 c c n c" -0.2033 0.0035 0.0560 -0.1245 -0.9369 0.7781 2.1 1 h c n c" -0.3667 0.8197 0.1335 0.2292 1.1732 -0.0580 2.1 1 c" c n h* 0.1092 0.3359 0.0922 0.9007 0.2966 0.0585 2.1 1 n c c" o' -0.0762 0.2614 0.1618 1.0046 -0.3307 0.6519 2.1 1 n c c" n -0.1738 0.0719 -0.5968 -0.0127 0.0194 -0.9570 2.1 1 c c c" n -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767 2.1 1 h c" n c -0.5926 -0.0045 0.1486 -0.5331 0.5728 -0.0646 2.1 1 h c" n h* -0.2569 0.4785 0.3565 0.0984 0.5577 0.1172 2.1 1 c" c c n -0.1317 -0.1114 -0.1157 -0.1685 -0.1479 -0.1479 2.1 1 c" c n c 0.0667 -0.0791 -0.0926 0.0182 -0.0906 -0.0804 2.1 1 n c" n h* 0.0769 -0.5294 -0.0042 -0.4880 -0.7127 0.1319 2.1 1 o' c" n c" -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666 2.1 1 h c" n c" 0.1143 0.1475 0.1538 -0.2108 -0.4200 -0.2274 2.1 1 o c o c 0.9505 0.4133 -0.0855 0.9505 0.4133 -0.0855 2.1 1 o c o h* -3.7746 2.8919 1.7775 -0.3244 0.9765 0.7842 2.1 1 h c c' o 0.7800 1.3339 0.3268 0.4160 -0.1140 0.7099 2.1 1 o' c' o h* -8.0054 3.3904 1.6447 1.7711 -2.7508 -2.6099 2.1 1 c c' o h* -2.0773 0.1649 0.3832 -0.4052 -3.0652 1.3562 2.1 1 o c c' o' 0.8761 0.3895 -0.5940 3.0121 -2.8208 1.7493 2.1 1 o' c' o c -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426 2.1 1 h c o c' 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473 2.1 1 c c' o c 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 2.1 1 c c c' o 0.8660 0.2340 0.2903 2.4127 -1.0894 0.1203 2.1 1 c c o c' -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728 2.1 1 h c' o c -1.6774 1.7552 0.8319 1.5173 -1.5292 1.4230 2.1 1 c' c o c' -0.2051 -0.3586 0.5647 0.0112 1.3736 0.6835 2.1 1 o c c' h 0.1839 0.3790 -0.4879 0.6210 -1.1876 -0.3059 2.1 1 h c' o h* -1.8839 1.7260 -0.3706 -0.4431 -0.0596 0.3788 2.1 1 c' c c o -2.5523 -5.9240 -2.4224 -4.8427 -2.4399 -3.2517 2.1 1 nh c' cp c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh c' cp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh c' cp h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh c' cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 o' c' cp c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 o' c' cp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 o' c' cp h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 o' c' cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp c' nh c' 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp c' nh cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp c' nh h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh c' nh c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh c' nh c' 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh c' nh cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh c' nh h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np c' nh c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np c' nh cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np c' nh h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 o' c' nh c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 o' c' nh c' 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 o' c' nh cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 o' c' nh h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh c' np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 o' c' np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c c c nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h c c nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh c c o 1.2008 1.5947 -0.4250 1.2008 1.5947 -0.4250 2.1 1 c c cp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c c cp nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h c cp c' 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h c cp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h c cp nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c c nh c' 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c c nh cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h c nh c' 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h c nh cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 o c nh c' 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 o c nh cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh c o c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh c o h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c' cp cp h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c' cp cp nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c' cp cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c cp cp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c cp cp h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c cp cp nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c cp cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp cp cp 0.0000 0.0000 0.0000 2.1 1 cp cp cp h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp cp nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp cp nn 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp cp o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp cp op 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp cp sp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp cp h 0.0000 0.0000 0.0000 2.1 1 h cp cp nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp cp nn 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp cp o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp cp op 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp cp sp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh cp cp nh 0.0000 0.0000 0.0000 2.1 1 nh cp cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nn cp cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np cp cp np 0.0000 0.0000 0.0000 2.1 1 np cp cp op 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np cp cp sp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c cp nh cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c cp nh h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp nh c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp nh c' 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp nh cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp nh h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp nh np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp nh c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp nh c' 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp nh cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp nh h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp nh np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh cp nh cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh cp nh h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nn cp nh c' 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nn cp nh h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np cp nh c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np cp nh c' 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np cp nh cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np cp nh h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp nn h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh cp nn h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np cp nn h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c' cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp np c' 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp np nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp np np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp np nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp np np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nn cp np c' 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nn cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 op cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 op cp np np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 sp cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 sp cp np np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp o h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp op cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp op cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np cp op cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp sp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp sp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np cp sp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp nh np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h* nh np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp np np cp 0.0000 0.0000 0.0000 2.1 1 o' c' nh co 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np c' nh co 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c c co nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h c co nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh co c o 1.2008 1.5947 -0.4250 1.2008 1.5947 -0.4250 2.1 1 c co nh c' 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c co nh cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h co nh c' 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h co nh cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 o co nh c' 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 o co nh cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh co o c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh co o h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp nh co 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp nh co 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np cp nh co 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp c' nh co 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 co nh c' nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp c' nh h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh c' nh h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np c' nh h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 o' c' nh h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c cp nh h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp nh h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp nh h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh cp nh h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nn cp nh h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np cp nh h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp np nh h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 #middle_bond-torsion_3 cff91 > E = (R - R0) * > { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } !Ver Ref I J K L F(1) F(2) F(3) !---- --- ---- ---- ---- ---- -------- ------- ------- 2.1 1 h c c h -14.2610 -0.5322 -0.4864 2.1 1 c c c h -14.8790 -3.6581 -0.3138 2.1 1 c c c c -17.7870 -7.1877 0.0000 2.1 1 c c= c= c -0.1899 5.5768 0.0000 2.1 1 c c= c= h 1.1220 6.0669 0.0000 2.1 1 h c= c= h 0.8558 6.3911 0.0000 2.1 1 c c c= c= -2.1444 0.0000 -0.1038 2.1 1 h c c= c= -1.5727 0.0000 0.6565 2.1 1 c c c= h 1.2814 0.0000 -1.1022 2.1 1 h c c= h 1.8730 0.0000 -0.3702 2.1 1 c c c c= -2.2408 0.0000 -5.4870 2.1 1 c= c c h -5.0113 0.0000 0.5895 2.1 1 h c c= c 1.8427 0.0000 -0.2743 2.1 1 c c c= c 0.5332 0.0000 -3.2287 2.1 1 c= c c= c= -1.6681 0.0000 -0.9939 2.1 1 c= c c= h 2.9454 0.0000 -0.2084 2.1 1 c= c c c= -0.3546 0.0000 0.0483 2.1 1 h c o c -6.8007 -4.6546 -1.4101 2.1 1 c c o c -5.9288 -2.7007 -0.3175 2.1 1 h c c o -16.7975 -1.2296 -0.2750 2.1 1 c c c o -21.8842 -7.6764 -0.6868 2.1 1 o c c o -17.2585 -3.6157 -0.8364 2.1 1 h c o h* 0.0000 0.9241 -0.5889 2.1 1 c c o h* 1.2472 0.0000 0.7485 2.1 1 h c na c -6.4529 -6.8122 -1.1632 2.1 1 h c na h* -3.4611 1.6996 -0.6007 2.1 1 c c na h* -2.2208 0.5479 -0.3527 2.1 1 c c na c -8.0036 -7.7321 -3.0640 2.1 1 h c c na -10.4959 -0.7647 -0.0545 2.1 1 c c c na -15.4174 -7.3055 -1.0749 2.1 1 na c c na -3.3497 1.0143 -3.0062 2.1 1 c c s h 0.5020 -1.0204 -0.9177 2.1 1 h c s h -0.3729 0.5373 -0.7035 2.1 1 s c c s 1.7001 -3.3479 -0.8067 2.1 1 h c c s -5.7537 -2.0104 0.2813 2.1 1 c c s c -2.5172 -2.0107 -2.8547 2.1 1 h c s c -0.6955 -2.9427 -1.2372 2.1 1 c s s c -0.2540 -4.3405 -0.5273 2.1 1 c c s s -0.3126 -0.7601 -0.9170 2.1 1 h c s s -0.2656 -2.0225 -0.6959 2.1 1 s c s c 1.0855 -2.3500 0.7030 2.1 1 c c c s -4.2593 -5.6468 -3.3835 2.1 1 c s s h -0.3517 -5.2531 -0.0775 2.1 1 h s s h -0.7575 -5.2517 -0.6380 2.1 1 s c s h 0.4519 -0.5196 0.2959 2.1 1 c c c c" -11.4432 -4.0489 -1.6027 2.1 1 c" c c h -10.0179 -2.8145 0.1665 2.1 1 c c c" h -21.9419 -7.2083 -2.8155 2.1 1 c c c" o' -24.0688 11.6419 -2.4192 2.1 1 h c c" h -15.5201 -4.9674 0.8183 2.1 1 h c c" o' -17.9965 9.9861 1.0989 2.1 1 c c c" c -23.1690 -7.7081 -2.7448 2.1 1 h c c" c -16.9266 -6.1382 0.9282 2.1 1 c" c c c" -1.9504 -1.9061 1.9001 2.1 1 h c c" o -13.7686 -2.5959 1.1934 2.1 1 o' c" o h* 5.2742 3.3850 -7.9263 2.1 1 c c" o h* 2.1452 0.5482 -2.3693 2.1 1 o c c" o' -5.3484 7.4360 -6.7454 2.1 1 o' c" o c 0.4552 7.3091 0.2842 2.1 1 h c o c" 7.7147 4.2557 -1.0118 2.1 1 c c" o c 1.3445 3.5515 -4.9202 2.1 1 c c c" o -17.3280 -5.7900 -3.2114 2.1 1 c c o c" 9.9416 2.6421 2.2333 2.1 1 h c" o c 0.1687 3.5065 -2.0722 2.1 1 c" c o c" 0.2579 3.9647 2.0421 2.1 1 o c c" h -0.5846 2.8755 3.8323 2.1 1 h c" o h* -1.8538 2.5766 -0.6194 2.1 1 c" c c o -13.0271 -8.7622 -5.6084 2.1 1 o' c' n c -8.8301 14.3079 -1.7716 2.1 1 o' c' n h* -0.9084 6.1447 -0.4852 2.1 1 c c' n c -9.2512 3.4093 -2.8365 2.1 1 c c' n h* -0.5298 4.7356 -1.0637 2.1 1 h c c' o' 0.2359 0.9139 0.9594 2.1 1 h c c' n 0.2296 -0.4149 0.8003 2.1 1 c' c n c' -4.7439 -5.1049 -5.4294 2.1 1 c c n c' -3.9501 -0.4002 -0.6798 2.1 1 h c n c' -0.6899 -2.2646 1.1579 2.1 1 c' c n h* -1.4517 4.0426 -0.5276 2.1 1 c c n h* -3.5406 -3.3866 0.0352 2.1 1 h c n h* -1.1752 2.8058 0.8083 2.1 1 n c c' o' -4.5035 4.8982 0.4274 2.1 1 n c c' n -4.3657 -2.2332 -5.4979 2.1 1 c c c' o' 0.3388 -0.1096 0.1219 2.1 1 c c c' n -2.0061 -1.5432 1.9095 2.1 1 h c c n -4.1028 -0.5941 -0.0470 2.1 1 c' c c h -3.5039 1.2458 -0.7610 2.1 1 h c' n c -11.7253 3.2050 -3.0119 2.1 1 h c' n h* -0.9656 5.2038 -2.3087 2.1 1 c c c n -4.2324 -3.3023 -1.3244 2.1 1 c c c c' -1.5945 0.2267 -0.6911 2.1 1 c c n c -4.7070 -1.0555 -2.9844 2.1 1 h c n c -2.2930 0.3254 0.9658 2.1 1 c' c c c' 1.4759 0.5852 -0.1863 2.1 1 c' c c n -1.2216 -4.0706 -3.3973 2.1 1 c' c n c 1.2610 -3.5631 -3.0902 2.1 1 n c' n h* -1.2443 -4.4363 2.2089 2.1 1 o' c' n c' -0.1118 -1.1990 0.6784 2.1 1 h c' n c' -0.4825 -0.0591 -0.8262 2.1 1 h c c- o- -5.7009 0.7758 -0.4090 2.1 1 c c c c- -15.9260 -5.9318 -2.5361 2.1 1 c- c c h -13.6420 -0.8843 0.2118 2.1 1 c c c- o- 0.6798 0.9388 -1.8478 2.1 1 nr c+ nr h* 1.5296 4.9027 1.1466 2.1 1 h c c nr -3.5152 -2.2975 -1.2765 2.1 1 c c nr c+ -1.4041 0.0273 3.4079 2.1 1 c c nr h* -2.3795 2.5294 -0.7295 2.1 1 h c nr c+ 5.1711 0.3481 -1.7808 2.1 1 h c nr h* -0.4138 -2.8616 0.0071 2.1 1 nr c+ nr c -0.1366 8.6368 -3.9926 2.1 1 h c o co -5.1062 -1.4917 -2.1882 2.1 1 o co o c 3.0899 -1.4816 -1.2325 2.1 1 h co o c -5.5421 1.4552 -3.2504 2.1 1 c c o co -3.4134 0.5923 0.0014 2.1 1 o co o co 3.6730 0.3278 -2.0938 2.1 1 h co o co -4.1702 1.9956 -0.5756 2.1 1 o co o h* 2.9633 -0.9202 0.5870 2.1 1 h co o h* -1.1605 2.7369 -1.8053 2.1 1 o c co o -32.1330 -0.4102 -2.6731 2.1 1 h c co o -23.0881 -1.1766 0.8650 2.1 1 o c co h -25.1474 -2.2653 2.4428 2.1 1 h c co h -14.1258 -1.9771 -1.1248 2.1 1 c co o h* 1.2722 1.2544 3.1834 2.1 1 co c o h* 6.5744 3.3543 -8.6678 2.1 1 c co o c -0.2143 6.0012 -4.0809 2.1 1 c c co o -26.7728 -4.4622 -3.2547 2.1 1 c c co h -16.0468 -3.8155 -0.3507 2.1 1 c c c co -16.0387 -4.0401 -2.0284 2.1 1 co c c h -16.1683 -4.9477 -2.1413 2.1 1 co c c o -28.0465 -6.0476 -1.6739 2.1 1 c co o co -3.4718 0.4492 -3.1833 2.1 1 co c o co -5.3314 0.2284 -0.6168 2.1 1 o c co c -25.9926 -4.2030 -5.1258 2.1 1 h c co c -17.3922 -5.0785 0.5726 2.1 1 c c co c -18.9104 -7.0538 -0.3345 2.1 1 c o p o- -1.2411 0.0009 -0.1339 2.1 1 c o p o 0.8387 -0.4576 1.4243 2.1 1 h c o p 1.1186 0.0000 -0.0882 2.1 1 c c o p -1.5845 0.0000 -0.3270 2.1 1 n+ c c o 0.3581 0.0000 0.9733 2.1 1 h c c n+ -0.9681 0.0000 0.0778 2.1 1 c c n+ c -0.4085 0.0000 1.1786 2.1 1 c c n+ h+ 0.1946 0.0000 1.7432 2.1 1 c c c n+ -0.8519 0.0000 -0.6322 2.1 1 h c n+ h+ -0.6980 0.8910 -0.1895 2.1 1 h c n+ c 0.7630 2.6303 -2.5974 2.1 1 c c c' h -21.9419 -7.2083 -2.8155 2.1 1 h c c' h -15.5201 -4.9674 0.8183 2.1 1 c c c' c -23.1690 -7.7081 -2.7448 2.1 1 h c c' c -16.9266 -6.1382 0.9282 2.1 1 o' c" n c -8.8301 14.3079 -1.7716 2.1 1 o' c" n h* -0.9084 6.1447 -0.4852 2.1 1 c c" n c -9.2512 3.4093 -2.8365 2.1 1 c c" n h* -0.5298 4.7356 -1.0637 2.1 1 h c c" n 0.2296 -0.4149 0.8003 2.1 1 c" c n c" -4.7439 -5.1049 -5.4294 2.1 1 c c n c" -3.9501 -0.4002 -0.6798 2.1 1 h c n c" -0.6899 -2.2646 1.1579 2.1 1 c" c n h* -1.4517 4.0426 -0.5276 2.1 1 n c c" o' -4.5035 4.8982 0.4274 2.1 1 n c c" n -4.3657 -2.2332 -5.4979 2.1 1 c c c" n -2.0061 -1.5432 1.9095 2.1 1 h c" n c -11.7253 3.2050 -3.0119 2.1 1 h c" n h* -0.9656 5.2038 -2.3087 2.1 1 c" c c n -1.2216 -4.0706 -3.3973 2.1 1 c" c n c 1.2610 -3.5631 -3.0902 2.1 1 n c" n h* -1.2443 -4.4363 2.2089 2.1 1 o' c" n c" -0.1118 -1.1990 0.6784 2.1 1 h c" n c" -0.4825 -0.0591 -0.8262 2.1 1 o c o c 3.0899 -1.4816 -1.2325 2.1 1 o c o h* 2.9633 -0.9202 0.5870 2.1 1 h c c' o -13.7686 -2.5959 1.1934 2.1 1 o' c' o h* 5.2742 3.3850 -7.9263 2.1 1 c c' o h* 2.1452 0.5482 -2.3693 2.1 1 o c c' o' -5.3484 7.4360 -6.7454 2.1 1 o' c' o c 0.4552 7.3091 0.2842 2.1 1 h c o c' 7.7147 4.2557 -1.0118 2.1 1 c c' o c 1.3445 3.5515 -4.9202 2.1 1 c c c' o -17.3280 -5.7900 -3.2114 2.1 1 c c o c' 9.9416 2.6421 2.2333 2.1 1 h c' o c 0.1687 3.5065 -2.0722 2.1 1 c' c o c' 0.2579 3.9647 2.0421 2.1 1 o c c' h -0.5846 2.8755 3.8323 2.1 1 h c' o h* -1.8538 2.5766 -0.6194 2.1 1 c' c c o -13.0271 -8.7622 -5.6084 2.1 1 nh c' cp c 0.0000 2.4236 0.0000 2.1 1 nh c' cp cp 0.0000 -2.6625 0.0000 2.1 1 nh c' cp h 0.0000 0.0000 0.0000 2.1 1 nh c' cp np 0.0000 -16.3287 0.0000 2.1 1 o' c' cp c 0.0000 0.0000 0.0000 2.1 1 o' c' cp cp 0.0000 -12.8647 0.0000 2.1 1 o' c' cp h 0.0000 0.0000 0.0000 2.1 1 o' c' cp np 0.0000 0.0000 0.0000 2.1 1 cp c' nh c' 0.0000 15.5030 0.0000 2.1 1 cp c' nh cp 0.0000 3.0262 0.0000 2.1 1 cp c' nh h* 0.0000 2.5545 0.0000 2.1 1 nh c' nh c 0.0000 11.7200 0.0000 2.1 1 nh c' nh c' 0.0000 30.0307 0.0000 2.1 1 nh c' nh cp 0.0000 11.1560 0.0000 2.1 1 nh c' nh h* -2.9124 -7.1981 6.6350 2.1 1 np c' nh c 0.0000 -8.3307 0.0000 2.1 1 np c' nh cp 0.0000 -11.0237 0.0000 2.1 1 np c' nh h* 0.0000 -8.6834 0.0000 2.1 1 o' c' nh c -15.3186 15.1899 0.3525 2.1 1 o' c' nh c' -0.9795 -2.1755 2.0752 2.1 1 o' c' nh cp 0.0000 -4.4803 0.0000 2.1 1 o' c' nh h* -4.9200 8.1129 0.7084 2.1 1 nh c' np cp 0.0000 13.2656 0.0000 2.1 1 o' c' np cp 0.0000 21.7843 0.0000 2.1 1 c c c nh -10.2841 -9.5353 -1.3770 2.1 1 cp c c h -3.4604 0.0000 -0.7419 2.1 1 h c c nh -8.9852 -3.3319 -0.9068 2.1 1 nh c c o -6.1797 -0.7752 -3.4121 2.1 1 c c cp cp 0.0000 0.0000 -0.9154 2.1 1 c c cp nh 0.0000 0.0000 0.0000 2.1 1 h c cp c' 0.0000 1.5669 0.0000 2.1 1 h c cp cp 0.0000 0.8842 0.4912 2.1 1 h c cp nh 0.0000 0.0000 0.0000 2.1 1 c c nh c' -12.4840 0.0000 -4.1661 2.1 1 c c nh cp -5.6401 0.0000 0.0000 2.1 1 h c nh c' -4.6845 -1.8865 2.9376 2.1 1 h c nh cp -2.2175 2.1463 0.0000 2.1 1 o c nh c' 0.0000 0.0000 -3.9794 2.1 1 o c nh cp 2.3112 0.0000 0.0000 2.1 1 nh c o c -15.6965 -16.3026 -11.8004 2.1 1 nh c o h* 2.1025 0.0000 3.6870 2.1 1 c' cp cp h 0.0000 13.1447 0.0000 2.1 1 c' cp cp nh 0.0000 24.0174 2.7487 2.1 1 c' cp cp np 0.0000 6.1952 0.0000 2.1 1 c cp cp cp 0.0000 0.4870 0.0000 2.1 1 c cp cp h 0.0000 21.3118 0.0000 2.1 1 c cp cp nh 0.0000 20.6925 -2.9403 2.1 1 c cp cp np 0.0000 6.7866 0.0000 2.1 1 cp cp cp cp -4.3370 -2.6106 2.3821 2.1 1 cp cp cp h -17.8171 2.1431 1.6565 2.1 1 cp cp cp nh -4.7976 16.7140 0.0000 2.1 1 cp cp cp nn 0.0000 19.7174 0.0000 2.1 1 cp cp cp np 0.0000 -5.4803 -2.4199 2.1 1 cp cp cp o 0.0000 13.9485 0.0000 2.1 1 cp cp cp op 0.0000 26.8188 0.0000 2.1 1 cp cp cp sp 0.0000 26.8689 0.0000 2.1 1 h cp cp h 0.0000 5.9336 0.0000 2.1 1 h cp cp nh -35.0569 7.9027 2.8696 2.1 1 h cp cp nn 0.0000 0.0000 0.0000 2.1 1 h cp cp np 0.0000 21.4833 0.0000 2.1 1 h cp cp o 7.3571 4.7744 0.0000 2.1 1 h cp cp op 0.0000 44.1176 0.0000 2.1 1 h cp cp sp 0.0000 35.2864 0.0000 2.1 1 nh cp cp nh 0.0000 5.4392 0.0000 2.1 1 nh cp cp np 0.0000 27.6555 0.0000 2.1 1 nn cp cp np 8.0864 7.5808 -4.0743 2.1 1 np cp cp np -7.0046 -3.4489 3.2362 2.1 1 np cp cp op 0.0000 26.8561 0.0000 2.1 1 np cp cp sp 0.0000 23.1327 0.0000 2.1 1 c cp nh cp 0.0000 7.5857 0.0000 2.1 1 c cp nh h* 0.0000 9.7466 0.0000 2.1 1 cp cp nh c 0.0000 7.8459 0.0000 2.1 1 cp cp nh c' 0.0000 -15.6427 0.0000 2.1 1 cp cp nh cp -5.0188 8.3798 0.0000 2.1 1 cp cp nh h* 0.0000 7.9889 0.0000 2.1 1 cp cp nh np 0.0000 13.7381 0.0000 2.1 1 h cp nh c 0.0000 4.0739 6.7691 2.1 1 h cp nh c' 0.0000 -13.2537 0.0000 2.1 1 h cp nh cp 0.0000 12.1643 0.0000 2.1 1 h cp nh h* 0.0000 9.4139 0.0000 2.1 1 h cp nh np 0.0000 15.4910 0.0000 2.1 1 nh cp nh cp 0.0000 48.1223 0.0000 2.1 1 nh cp nh h* 0.0000 32.1000 0.0000 2.1 1 nn cp nh c' 0.0000 8.4580 0.0000 2.1 1 nn cp nh h* 0.0000 7.1520 0.0000 2.1 1 np cp nh c 0.0000 0.0000 0.0000 2.1 1 np cp nh c' 0.0000 0.0000 0.0000 2.1 1 np cp nh cp -8.7442 5.4069 0.0000 2.1 1 np cp nh h* 14.9271 5.8386 -3.8468 2.1 1 cp cp nn h* 0.0000 4.6932 -0.7902 2.1 1 nh cp nn h* 6.8906 0.0000 2.9264 2.1 1 np cp nn h* 7.9366 10.7103 2.5131 2.1 1 c' cp np cp 0.0000 22.6704 0.0000 2.1 1 cp cp np c' 0.0000 37.7103 0.0000 2.1 1 cp cp np cp -6.0266 2.1595 5.8589 2.1 1 cp cp np nh 0.0000 31.0759 0.0000 2.1 1 cp cp np np 0.0000 -8.5062 0.0000 2.1 1 h cp np cp 0.0000 28.4161 0.0000 2.1 1 h cp np nh 0.0000 30.8487 0.0000 2.1 1 h cp np np 0.0000 43.9278 0.0000 2.1 1 nh cp np cp 22.1923 15.2121 -6.7309 2.1 1 nn cp np c' 0.0000 35.2051 0.0000 2.1 1 nn cp np cp 0.0000 30.9429 0.0000 2.1 1 np cp np cp 0.0000 -1.3248 0.0000 2.1 1 op cp np cp 0.0000 75.7865 0.0000 2.1 1 op cp np np 0.0000 51.5264 0.0000 2.1 1 sp cp np cp 0.0000 65.1585 0.0000 2.1 1 sp cp np np 0.0000 38.1405 0.0000 2.1 1 cp cp o h* 0.0000 7.4749 -4.0736 2.1 1 cp cp op cp 0.0000 20.9355 0.0000 2.1 1 h cp op cp 0.0000 46.1498 0.0000 2.1 1 np cp op cp 0.0000 33.7623 0.0000 2.1 1 cp cp sp cp 0.0000 -7.1909 0.0000 2.1 1 h cp sp cp 0.0000 -3.4144 0.0000 2.1 1 np cp sp cp 0.0000 0.0000 0.0000 2.1 1 cp nh np cp 0.0000 9.3888 0.0000 2.1 1 h* nh np cp 0.0000 10.6724 0.0000 2.1 1 cp np np cp 0.0000 -8.4310 0.0000 2.1 1 o' c' nh co -15.3186 15.1899 0.3525 2.1 1 np c' nh co 0.0000 -8.3307 0.0000 2.1 1 c c co nh -10.2841 -9.5353 -1.3770 2.1 1 h c co nh -8.9852 -3.3319 -0.9068 2.1 1 nh co c o -6.1797 -0.7752 -3.4121 2.1 1 c co nh c' -12.4840 0.0000 -4.1661 2.1 1 c co nh cp -5.6401 0.0000 0.0000 2.1 1 h co nh c' -4.6845 -1.8865 2.9376 2.1 1 h co nh cp -2.2175 2.1463 0.0000 2.1 1 o co nh c' 0.0000 0.0000 -3.9794 2.1 1 o co nh cp 2.3112 0.0000 0.0000 2.1 1 nh co o c -15.6965 -16.3026 -11.8004 2.1 1 nh co o h* 2.1025 0.0000 3.6870 2.1 1 cp cp nh co 0.0000 7.8459 0.0000 2.1 1 h cp nh co 0.0000 4.0739 6.7691 2.1 1 np cp nh co 0.0000 0.0000 0.0000 2.1 1 cp c' nh co 0.0000 2.6776 0.0000 2.1 1 co nh c' nh 0.0000 11.7200 0.0000 2.1 1 cp c' nh h+ 0.0000 2.6776 0.0000 2.1 1 nh c' nh h+ -3.0528 -7.5450 6.9548 2.1 1 np c' nh h+ 0.0000 -9.1019 0.0000 2.1 1 o' c' nh h+ -5.1571 8.5039 0.7426 2.1 1 c cp nh h+ 0.0000 10.2163 0.0000 2.1 1 cp cp nh h+ 0.0000 8.3739 0.0000 2.1 1 h cp nh h+ 0.0000 9.8676 0.0000 2.1 1 nh cp nh h+ 0.0000 33.6470 0.0000 2.1 1 nn cp nh h+ 0.0000 7.4967 0.0000 2.1 1 np cp nh h+ 15.6465 6.1199 -4.0322 2.1 1 cp np nh h+ 0.0000 11.1867 0.0000 1.1 1 n c+ n h* 1.5296 4.9027 1.1466 1.1 1 c c n c+ -1.4041 0.0273 3.4079 1.1 1 h c n c+ 5.1711 0.3481 -1.7808 1.1 1 n c+ n c -0.1366 8.6368 -3.9926 #angle-torsion_3 cff91 > E = (Theta - Theta0) * > { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } ! LEFT RIGHT ! ------------------------------- ------------------------------- !Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) !---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- 2.1 1 h c c h -0.8085 0.5569 -0.2466 2.1 1 c c c h -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 2.1 1 c c c c 0.3886 -0.3139 0.1389 2.1 1 c c= c= c -4.3970 2.5810 0.0000 2.1 1 c c= c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000 2.1 1 h c= c= h -1.8911 3.2540 0.0000 2.1 1 c c c= c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000 2.1 1 h c c= c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000 2.1 1 c c c= h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000 2.1 1 h c c= h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000 2.1 1 c c c c= 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900 2.1 1 c= c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000 2.1 1 h c c= c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000 2.1 1 c c c= c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000 2.1 1 c= c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900 2.1 1 c= c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000 2.1 1 c= c c c= -0.4053 0.0000 0.4300 2.1 1 h c o c -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653 2.1 1 c c o c -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 2.1 1 h c c o 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 2.1 1 c c c o 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 2.1 1 o c c o 0.5511 0.9737 -0.6673 2.1 1 h c o h* -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 2.1 1 c c o h* -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 2.1 1 h c na c -2.6321 0.9353 -0.8398 -1.3582 0.1465 -0.5729 2.1 1 h c na h* -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 2.1 1 c c na h* -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960 2.1 1 c c na c -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 2.1 1 h c c na 0.5111 1.6328 -1.0155 -1.1075 0.2820 0.8318 2.1 1 c c c na -1.9225 -1.3450 0.2210 2.0125 0.9440 -2.7612 2.1 1 na c c na 1.3673 0.4528 -2.7700 2.1 1 c c s h -0.6045 3.8941 0.8885 1.0193 -0.6016 0.2097 2.1 1 h c s h -2.2533 2.6948 -0.1723 1.4340 -0.1915 -0.2611 2.1 1 s c c s -5.0565 -0.6355 0.6015 2.1 1 h c c s -2.0382 0.2102 -0.9023 0.3322 -0.0519 -0.3553 2.1 1 c c s c 5.1289 2.0927 -2.4004 -4.5489 0.0886 0.6237 2.1 1 h c s c 0.5962 3.3479 0.2265 -1.0888 -0.2000 -0.0909 2.1 1 c s s c -5.9573 3.1622 -1.3506 2.1 1 c c s s -0.8964 3.3999 -0.2082 -5.9560 6.3297 -4.2261 2.1 1 h c s s -3.5098 2.3035 -0.5033 -0.2723 0.8581 -0.4014 2.1 1 s c s c -0.8600 0.8600 0.8600 -6.9151 -2.3017 1.1372 2.1 1 c c c s -2.0927 -0.1498 -1.7848 1.1179 0.3638 0.9423 2.1 1 c s s h -2.6305 6.8180 -0.0319 -1.4706 3.8645 0.0227 2.1 1 h s s h -2.7059 3.6628 -0.2319 2.1 1 s c s h -0.8600 1.2900 1.2900 2.3096 -1.2955 -0.1262 2.1 1 c c c c" -0.7456 -0.9583 0.8454 -2.5845 -1.2743 1.7141 2.1 1 c" c c h -1.6930 -0.6252 -0.2148 0.0492 0.7162 -0.2277 2.1 1 c c c" h 10.6088 -1.1324 -0.0338 1.1057 0.2554 -0.3863 2.1 1 c c c" o' 11.5375 -0.4216 -0.0784 0.6781 1.4473 -0.1388 2.1 1 h c c" h 12.6652 -1.0089 -0.0067 -0.5230 0.4954 -0.0989 2.1 1 h c c" o' 14.4728 0.3339 0.0800 -2.0667 0.9622 -0.2932 2.1 1 c c c" c 11.8711 0.4675 -0.9932 3.3047 1.6116 0.6520 2.1 1 h c c" c 13.8143 0.1133 0.1601 1.8624 0.6555 0.1809 2.1 1 c" c c c" -1.2721 1.3999 2.1186 2.1 1 h c c" o 13.2959 0.8005 -0.0071 -0.0241 1.4427 0.1212 2.1 1 o' c" o h* -4.2614 -2.1352 -1.7658 -0.4555 0.2043 -1.0606 2.1 1 c c" o h* -1.5224 -1.2931 -0.1378 2.2044 0.2483 -1.9797 2.1 1 o c c" o' 1.1337 -1.1729 1.3341 0.9678 -0.1998 -0.3288 2.1 1 o' c" o c 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327 2.1 1 h c o c" -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971 2.1 1 c c" o c 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 2.1 1 c c c" o 10.6972 2.7324 -1.1886 5.2514 1.9751 0.1040 2.1 1 c c o c" -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229 2.1 1 h c" o c 3.4954 -3.1904 0.4900 -0.2532 0.4695 0.8187 2.1 1 c" c o c" -0.3879 0.1303 0.0515 0.6985 -0.4001 -0.4257 2.1 1 o c c" h -0.1859 0.8282 -0.3060 0.4929 -0.3498 -0.2581 2.1 1 h c" o h* -0.8264 -1.1986 -1.0607 0.0916 0.8164 -1.3148 2.1 1 c" c c o -1.5208 -0.2517 -1.4935 0.1954 2.8739 0.2244 2.1 1 o' c' n c 4.4466 4.0317 1.7129 7.4427 2.1505 -0.2206 2.1 1 o' c' n h* -2.6238 0.3606 0.5474 2.3848 0.7030 0.1399 2.1 1 c c' n c 4.2133 2.9302 3.2903 5.9160 1.7856 0.4052 2.1 1 c c' n h* -2.2134 1.2909 0.9726 1.9306 0.2105 0.0557 2.1 1 h c c' o' 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083 2.1 1 h c c' n 7.0950 0.0075 0.6910 2.0013 0.5068 0.8406 2.1 1 c' c n c' 4.7811 1.8407 1.2990 -2.4085 0.8761 -1.1066 2.1 1 c c n c' -0.7555 0.0564 1.2177 -1.5230 1.1296 0.7167 2.1 1 h c n c' -1.5157 2.0781 0.5364 0.0372 -0.3418 -0.0775 2.1 1 c' c n h* -3.6735 2.0320 0.3780 0.0619 -0.3167 -1.4636 2.1 1 c c n h* -2.8967 2.7084 -0.0375 -0.5807 0.2041 -0.1384 2.1 1 h c n h* -3.7022 1.3876 0.2393 -0.3868 0.2041 0.0445 2.1 1 n c c' o' -1.8188 -2.8142 2.3527 0.9836 3.7792 5.5095 2.1 1 n c c' n -0.8197 -0.8239 2.4591 -0.0446 0.6377 -6.3639 2.1 1 c c c' o' 0.0885 -1.3703 -0.5452 0.6750 0.5965 0.6725 2.1 1 c c c' n 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767 2.1 1 h c c n -1.2469 1.6933 -1.2081 -1.9820 0.2325 -0.3928 2.1 1 c' c c h -0.7466 -0.9448 -0.6321 0.0162 1.4211 -1.4092 2.1 1 h c' n c 0.1359 3.1321 0.2142 6.1827 -0.3528 -0.2149 2.1 1 h c' n h* -2.1825 2.0443 -0.1457 2.2206 0.5706 -0.0180 2.1 1 c c c n -0.5501 -1.6982 0.2485 0.2039 0.1602 -0.7946 2.1 1 c c c c' -0.2607 0.3203 -0.2283 0.0515 -0.0674 -0.0474 2.1 1 c c n c -0.2874 1.7740 0.2737 1.2928 2.0632 -0.1540 2.1 1 h c n c -1.7530 1.2998 0.5059 0.3543 -0.3981 -0.1951 2.1 1 c' c c c' 3.4514 1.2507 -0.0448 2.1 1 c' c c n -1.3514 -2.3795 -0.2640 -1.5812 -0.8296 -1.6076 2.1 1 c' c n c 3.4989 -3.5786 -2.2092 -0.4487 2.5120 2.5692 2.1 1 n c' n h* -2.6748 1.5760 0.0730 0.4592 -0.4613 0.3508 2.1 1 o' c' n c' -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188 2.1 1 h c' n c' -2.5789 2.4858 1.0054 1.6253 -1.2644 0.5926 2.1 1 h c c- o- 12.0720 0.2388 -0.0426 -4.2825 1.1254 -0.1481 2.1 1 c c c c- 16.6010 0.1267 3.1777 -0.7732 2.4204 -1.5184 2.1 1 c- c c h 1.6575 -0.4577 0.3610 3.9318 2.2235 0.3670 2.1 1 c c c- o- 13.2220 1.3271 -0.3941 2.9333 2.2593 -0.5573 2.1 1 nr c+ nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 2.1 1 h c c nr -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667 2.1 1 c c nr c+ -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 2.1 1 c c nr h* -2.5229 2.8479 2.0585 -3.6916 4.0605 -1.5440 2.1 1 h c nr c+ -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 2.1 1 h c nr h* -1.8945 1.2211 -0.7455 0.1095 0.0654 0.1086 2.1 1 nr c+ nr c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 2.1 1 h c o co -3.1557 0.9211 -0.6124 -2.5847 -1.7668 -3.8408 2.1 1 o co o c 1.1159 2.6490 -0.7699 4.2173 1.7805 -0.8465 2.1 1 h co o c -3.5231 2.5303 -1.3985 -4.4694 0.0406 -1.7441 2.1 1 c c o co -4.8239 2.9488 1.3960 3.0817 2.6907 4.5344 2.1 1 o co o co 10.6346 5.3237 -0.2050 3.0208 3.5200 -1.0329 2.1 1 h co o co -0.3229 2.1812 -0.9266 -4.6342 1.0665 -0.2251 2.1 1 o co o h* -5.6916 4.5218 2.0749 1.9821 0.0865 -0.1082 2.1 1 h co o h* -4.2511 2.0264 -0.1219 0.0389 0.2243 -1.3177 2.1 1 o c co o 7.1855 3.1067 -0.3715 4.9139 1.3998 -2.3840 2.1 1 h c co o 3.4852 2.1778 -1.0612 -0.4790 1.3715 2.5464 2.1 1 o c co h -3.4427 3.9083 -0.2053 1.6872 1.1416 -2.6756 2.1 1 h c co h -1.2795 -0.2775 -0.5379 -0.2617 0.2123 1.1407 2.1 1 c co o h* -7.4684 2.5059 -1.7112 0.5841 -1.4167 0.8509 2.1 1 co c o h* -2.6276 0.2669 -7.3248 -2.7522 -0.4158 -1.3013 2.1 1 c co o c -6.3210 0.2649 -0.8620 -0.6980 3.3299 -1.6962 2.1 1 c c co o 2.8549 0.7409 -0.5523 0.1653 1.4500 -3.0420 2.1 1 c c co h -1.0796 0.5467 1.1150 0.4254 0.4996 -2.2915 2.1 1 c c c co -1.2546 2.2187 0.0558 -0.7862 -1.0349 -0.2427 2.1 1 co c c h 0.0352 -1.4111 -1.3239 -2.1606 0.4231 -1.8489 2.1 1 co c c o 3.1378 -0.4039 -0.6377 2.0753 3.2835 -1.3624 2.1 1 c co o co -2.4173 3.3868 -0.4698 -0.0037 0.7126 -1.9950 2.1 1 co c o co -5.5704 -0.0352 0.8852 -1.3539 1.9308 4.6923 2.1 1 o c co c 4.3256 -0.9305 -1.4094 2.2088 -0.8628 -1.6299 2.1 1 h c co c 1.2262 -0.3102 1.2088 -1.5803 1.2456 -0.0483 2.1 1 c c co c 0.1215 -1.5375 -1.9290 0.5491 -1.6083 -2.5550 2.1 1 c o p o- 0.2105 0.0000 -0.1282 0.8793 2.3984 -0.0391 2.1 1 c o p o -0.6557 0.0000 -0.1649 0.6042 1.2798 0.5950 2.1 1 h c o p -1.8869 0.0000 -0.0726 0.0303 0.0000 -0.4676 2.1 1 c c o p -2.4003 0.0000 -1.5054 0.1494 0.0000 0.0126 2.1 1 n+ c c o -0.7661 0.0000 0.4972 0.0155 0.0000 0.1207 2.1 1 h c c n+ -2.1741 0.0000 -1.4268 0.7439 0.0000 -0.0701 2.1 1 c c n+ c 0.1206 0.0000 1.2592 -0.2710 0.0000 -0.6129 2.1 1 c c n+ h+ -0.3459 0.0000 -1.2741 -0.5021 0.0000 1.2456 2.1 1 c c c n+ -0.1860 0.0000 0.0336 0.3004 0.0000 0.1060 2.1 1 h c n+ h+ -2.4112 -0.4658 -0.0738 -1.7705 -0.8407 -0.2881 2.1 1 h c n+ c -0.0839 1.5477 -0.2284 1.6840 0.4087 0.4293 2.1 1 c c c' h 10.6088 -1.1324 -0.0338 1.1057 0.2554 -0.3863 2.1 1 h c c' h 12.6652 -1.0089 -0.0067 -0.5230 0.4954 -0.0989 2.1 1 c c c' c 11.8711 0.4675 -0.9932 3.3047 1.6116 0.6520 2.1 1 h c c' c 13.8143 0.1133 0.1601 1.8624 0.6555 0.1809 2.1 1 o' c" n c 4.4466 4.0317 1.7129 7.4427 2.1505 -0.2206 2.1 1 o' c" n h* -2.6238 0.3606 0.5474 2.3848 0.7030 0.1399 2.1 1 c c" n c 4.2133 2.9302 3.2903 5.9160 1.7856 0.4052 2.1 1 c c" n h* -2.2134 1.2909 0.9726 1.9306 0.2105 0.0557 2.1 1 h c c" n 7.0950 0.0075 0.6910 2.0013 0.5068 0.8406 2.1 1 c" c n c" 4.7811 1.8407 1.2990 -2.4085 0.8761 -1.1066 2.1 1 c c n c" -0.7555 0.0564 1.2177 -1.5230 1.1296 0.7167 2.1 1 h c n c" -1.5157 2.0781 0.5364 0.0372 -0.3418 -0.0775 2.1 1 c" c n h* -3.6735 2.0320 0.3780 0.0619 -0.3167 -1.4636 2.1 1 n c c" o' -1.8188 -2.8142 2.3527 0.9836 3.7792 5.5095 2.1 1 n c c" n -0.8197 -0.8239 2.4591 -0.0446 0.6377 -6.3639 2.1 1 c c c" n 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767 2.1 1 h c" n c 0.1359 3.1321 0.2142 6.1827 -0.3528 -0.2149 2.1 1 h c" n h* -2.1825 2.0443 -0.1457 2.2206 0.5706 -0.0180 2.1 1 c" c c n -1.3514 -2.3795 -0.2640 -1.5812 -0.8296 -1.6076 2.1 1 c" c n c 3.4989 -3.5786 -2.2092 -0.4487 2.5120 2.5692 2.1 1 n c" n h* -2.6748 1.5760 0.0730 0.4592 -0.4613 0.3508 2.1 1 o' c" n c" -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188 2.1 1 h c" n c" -2.5789 2.4858 1.0054 1.6253 -1.2644 0.5926 2.1 1 o c o c 1.1159 2.6490 -0.7699 4.2173 1.7805 -0.8465 2.1 1 o c o h* -5.6916 4.5218 2.0749 1.9821 0.0865 -0.1082 2.1 1 h c c' o 13.2959 0.8005 -0.0071 -0.0241 1.4427 0.1212 2.1 1 o' c' o h* -4.2614 -2.1352 -1.7658 -0.4555 0.2043 -1.0606 2.1 1 c c' o h* -1.5224 -1.2931 -0.1378 2.2044 0.2483 -1.9797 2.1 1 o c c' o' 1.1337 -1.1729 1.3341 0.9678 -0.1998 -0.3288 2.1 1 o' c' o c 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327 2.1 1 h c o c' -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971 2.1 1 c c' o c 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 2.1 1 c c c' o 10.6972 2.7324 -1.1886 5.2514 1.9751 0.1040 2.1 1 c c o c' -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229 2.1 1 h c' o c 3.4954 -3.1904 0.4900 -0.2532 0.4695 0.8187 2.1 1 c' c o c' -0.3879 0.1303 0.0515 0.6985 -0.4001 -0.4257 2.1 1 o c c' h -0.1859 0.8282 -0.3060 0.4929 -0.3498 -0.2581 2.1 1 h c' o h* -0.8264 -1.1986 -1.0607 0.0916 0.8164 -1.3148 2.1 1 c' c c o -1.5208 -0.2517 -1.4935 0.1954 2.8739 0.2244 2.1 1 nh c' cp c 0.0000 16.8370 0.0000 0.0000 4.0654 0.0000 2.1 1 nh c' cp cp 0.0000 -12.0673 0.0000 0.0000 11.7877 0.0000 2.1 1 nh c' cp h 0.0000 13.5784 0.0000 0.0000 0.0000 0.0000 2.1 1 nh c' cp np 0.0000 0.0000 0.0000 0.0000 -3.5308 0.0000 2.1 1 o' c' cp c 0.0000 7.2473 0.0000 0.0000 7.9083 0.0000 2.1 1 o' c' cp cp 0.0000 4.6822 0.0000 0.0000 6.7850 0.0000 2.1 1 o' c' cp h 0.0000 0.0000 0.0000 0.0000 13.7694 0.0000 2.1 1 o' c' cp np 0.0000 -4.6741 0.0000 0.0000 5.3157 0.0000 2.1 1 cp c' nh c' 0.0000 16.8258 0.0000 0.0000 -6.7252 0.0000 2.1 1 cp c' nh cp 0.0000 -7.5161 0.0000 0.0000 0.0000 0.0000 2.1 1 cp c' nh h* 0.0000 10.9017 0.0000 0.0000 -5.9837 0.0000 2.1 1 nh c' nh c 0.0000 14.6929 0.0000 0.0000 -5.1331 0.0000 2.1 1 nh c' nh c' 0.0000 -6.0805 0.0000 0.0000 0.0000 0.0000 2.1 1 nh c' nh cp 0.0000 0.0000 0.0000 0.0000 44.0390 0.0000 2.1 1 nh c' nh h* -2.9344 1.3897 1.0469 2.7301 -2.0035 1.0140 2.1 1 np c' nh c 0.0000 -2.3485 0.0000 0.0000 -9.8216 0.0000 2.1 1 np c' nh cp 0.0000 -9.6530 0.0000 0.0000 11.8602 0.0000 2.1 1 np c' nh h* 0.0000 -5.5393 0.0000 0.0000 -6.3693 0.0000 2.1 1 o' c' nh c 5.3828 5.1488 1.7218 10.1962 2.1913 -0.0948 2.1 1 o' c' nh c' -1.2385 3.7759 -0.9842 -0.7917 -0.8194 0.6638 2.1 1 o' c' nh cp 0.0000 8.3700 0.0000 0.0000 -26.4157 0.0000 2.1 1 o' c' nh h* -3.8077 0.3103 0.8383 6.5447 1.8952 0.2330 2.1 1 nh c' np cp 0.0000 -7.1320 0.0000 0.0000 0.0000 0.0000 2.1 1 o' c' np cp 0.0000 -16.0454 0.0000 0.0000 0.0000 0.0000 2.1 1 c c c nh -0.8791 1.2828 -7.4445 -1.0833 -0.6465 -1.3473 2.1 1 cp c c h 0.0000 0.0000 0.0000 1.9219 0.6120 0.0000 2.1 1 h c c nh 0.7576 1.9785 -1.7558 -4.6289 3.6394 -0.5614 2.1 1 nh c c o 1.4337 2.0435 -1.5402 1.4337 2.0435 -1.5402 2.1 1 c c cp cp 0.0000 0.4388 0.0000 0.0000 -3.3641 0.0000 2.1 1 c c cp nh 0.0000 0.0000 0.0000 0.0000 -0.3057 0.0000 2.1 1 h c cp c' 0.5700 1.3922 0.4638 -1.9459 -1.7328 0.0000 2.1 1 h c cp cp 1.6756 0.5159 0.0000 -1.3111 0.0000 0.0000 2.1 1 h c cp nh -1.4237 1.4132 0.0000 0.0000 1.4223 0.0000 2.1 1 c c nh c' 0.0000 2.0023 3.1847 0.0000 0.0000 -2.7777 2.1 1 c c nh cp 0.0000 2.6363 0.0000 2.4461 -2.5843 0.0000 2.1 1 h c nh c' -2.4722 1.0418 2.3196 0.0000 -1.4797 0.0000 2.1 1 h c nh cp 0.0000 2.4294 0.0000 1.5205 -2.0660 -0.6211 2.1 1 o c nh c' 0.0000 0.0000 4.0520 8.7998 3.8403 -2.2273 2.1 1 o c nh cp -1.8049 4.7650 0.0000 4.0740 -0.3714 0.5336 2.1 1 nh c o c 1.7256 1.3473 -1.8424 0.0000 -1.8128 -2.1879 2.1 1 nh c o h* 2.1738 7.5324 2.9739 0.0000 2.2016 0.0000 2.1 1 c' cp cp h 0.0000 0.0000 0.0000 0.0000 6.0932 0.0000 2.1 1 c' cp cp nh 24.6732 -5.8339 -6.9199 -4.6884 17.9886 8.6014 2.1 1 c' cp cp np 0.0000 -6.7592 0.0000 0.0000 -4.5668 0.0000 2.1 1 c cp cp cp 0.0000 -7.1702 0.0000 0.0000 -1.0360 0.0000 2.1 1 c cp cp h 0.0000 2.6308 0.0000 0.0000 4.3535 0.0000 2.1 1 c cp cp nh 5.9266 8.3832 4.0579 23.6060 6.8693 1.0580 2.1 1 c cp cp np 0.0000 -5.8099 0.0000 0.0000 6.2777 0.0000 2.1 1 cp cp cp cp -5.0193 -5.7701 5.1990 2.1 1 cp cp cp h 0.0000 -1.7203 0.4012 -1.0978 6.8576 1.3574 2.1 1 cp cp cp nh 10.5795 16.4100 3.8768 -2.9508 13.4386 0.0000 2.1 1 cp cp cp nn 0.0000 2.7856 0.0000 0.0000 -3.8948 0.0000 2.1 1 cp cp cp np 0.3513 0.0000 0.0000 -11.3061 0.0000 0.0000 2.1 1 cp cp cp o 0.0000 5.5937 0.0000 0.0000 4.5446 0.0000 2.1 1 cp cp cp op 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp cp sp 0.0000 12.0158 0.0000 0.0000 7.2067 0.0000 2.1 1 h cp cp h 0.0000 3.8883 0.0000 2.1 1 h cp cp nh -1.5178 12.8536 3.0085 19.8202 -4.4783 -5.2244 2.1 1 h cp cp nn 0.0000 5.5514 0.0000 0.0000 7.0800 0.0000 2.1 1 h cp cp np 0.0000 7.8492 0.0000 0.0000 4.2178 0.0000 2.1 1 h cp cp o 4.0447 2.0989 0.0000 -11.4693 8.8069 -2.2558 2.1 1 h cp cp op 0.0000 9.0899 0.0000 0.0000 -5.7881 0.0000 2.1 1 h cp cp sp 0.0000 8.7490 0.0000 0.0000 0.0000 0.0000 2.1 1 nh cp cp nh 0.0000 7.5241 0.0000 2.1 1 nh cp cp np 0.0000 17.5624 0.0000 0.0000 22.8556 0.0000 2.1 1 nn cp cp np -9.5039 0.0000 -1.9973 7.4984 0.0000 0.0000 2.1 1 np cp cp np -2.1917 0.0000 0.0000 2.1 1 np cp cp op 0.0000 -6.9528 0.0000 0.0000 0.0000 0.0000 2.1 1 np cp cp sp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 c cp nh cp 0.0000 0.0000 0.0000 0.0000 -4.4908 0.0000 2.1 1 c cp nh h* 0.0000 10.4873 0.0000 0.0000 -2.0087 0.0000 2.1 1 cp cp nh c 0.0000 16.2930 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp nh c' 0.0000 -29.0411 0.0000 0.0000 0.0000 0.0000 2.1 1 cp cp nh cp 15.4168 8.4688 0.0000 18.1729 21.7387 -20.9178 2.1 1 cp cp nh h* -18.1225 0.0000 0.0000 -1.6802 6.6427 0.0000 2.1 1 cp cp nh np 0.0000 34.3016 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp nh c 6.5290 -6.7907 3.6193 -2.4206 0.0000 2.3658 2.1 1 h cp nh c' 0.0000 11.3637 0.0000 0.0000 -46.6341 0.0000 2.1 1 h cp nh cp 0.0000 11.9300 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp nh h* 0.0000 1.7677 0.0000 0.0000 1.9249 0.0000 2.1 1 h cp nh np 0.0000 11.3934 0.0000 0.0000 18.6323 0.0000 2.1 1 nh cp nh cp 0.0000 17.7740 0.0000 0.0000 28.4286 0.0000 2.1 1 nh cp nh h* 0.0000 16.1802 0.0000 0.0000 11.1289 0.0000 2.1 1 nn cp nh c' 0.0000 -3.7639 0.0000 0.0000 5.2493 0.0000 2.1 1 nn cp nh h* 0.0000 -9.9975 0.0000 0.0000 0.0000 0.0000 2.1 1 np cp nh c 0.0000 -4.7115 0.0000 0.0000 0.0000 0.0000 2.1 1 np cp nh c' 0.0000 0.0000 0.0000 0.0000 0.2168 0.0000 2.1 1 np cp nh cp 0.0000 6.3888 -1.9084 -15.9665 10.9390 6.4664 2.1 1 np cp nh h* 4.5069 0.0000 1.1232 -5.2698 2.4000 0.7507 2.1 1 cp cp nn h* -5.1658 1.9382 -0.3633 12.3899 0.8535 1.4808 2.1 1 nh cp nn h* -5.3144 1.6324 -1.4862 12.6313 0.0000 1.3584 2.1 1 np cp nn h* -1.5197 2.2723 0.0000 15.1001 3.1596 1.2013 2.1 1 c' cp np cp 0.0000 12.7429 0.0000 0.0000 -6.1604 0.0000 2.1 1 cp cp np c' 0.0000 32.3823 0.0000 0.0000 34.3106 0.0000 2.1 1 cp cp np cp -5.3979 3.1731 3.4583 -1.8201 -4.7661 5.1174 2.1 1 cp cp np nh 0.0000 32.0748 0.0000 0.0000 31.5549 0.0000 2.1 1 cp cp np np 0.0000 14.9174 0.0000 0.0000 22.9057 0.0000 2.1 1 h cp np cp 0.0000 9.5883 0.0000 0.0000 10.4981 0.0000 2.1 1 h cp np nh 0.0000 11.8830 0.0000 0.0000 11.1862 0.0000 2.1 1 h cp np np 0.0000 10.9549 0.0000 0.0000 12.5665 0.0000 2.1 1 nh cp np cp -19.6519 -2.7027 5.5224 7.2948 4.1692 3.5390 2.1 1 nn cp np c' 0.0000 -17.2850 0.0000 0.0000 0.0000 0.0000 2.1 1 nn cp np cp 0.0000 -38.5309 0.0000 0.0000 26.1510 0.0000 2.1 1 np cp np cp 0.0000 -6.4130 0.0000 0.0000 0.0000 0.0000 2.1 1 op cp np cp 0.0000 -7.0366 0.0000 0.0000 6.2318 0.0000 2.1 1 op cp np np 0.0000 -14.0227 0.0000 0.0000 0.0000 0.0000 2.1 1 sp cp np cp 0.0000 0.0000 0.0000 0.0000 17.1074 0.0000 2.1 1 sp cp np np 0.0000 -12.8252 0.0000 0.0000 8.5732 0.0000 2.1 1 cp cp o h* -5.4155 8.0240 0.7696 0.0000 0.3959 -0.7337 2.1 1 cp cp op cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp op cp 0.0000 19.2857 0.0000 0.0000 4.1754 0.0000 2.1 1 np cp op cp 0.0000 0.0000 0.0000 0.0000 4.3894 0.0000 2.1 1 cp cp sp cp 0.0000 -9.2766 0.0000 0.0000 -21.4980 0.0000 2.1 1 h cp sp cp 0.0000 14.0508 0.0000 0.0000 -18.4733 0.0000 2.1 1 np cp sp cp 0.0000 5.2858 0.0000 0.0000 -13.0610 0.0000 2.1 1 cp nh np cp 0.0000 16.5714 0.0000 0.0000 13.1960 0.0000 2.1 1 h* nh np cp 0.0000 3.7083 0.0000 0.0000 13.7406 0.0000 2.1 1 cp np np cp 0.0000 7.8100 0.0000 2.1 1 o' c' nh co 5.3828 5.1488 1.7218 10.1962 2.1913 -0.0948 2.1 1 np c' nh co 0.0000 -2.3485 0.0000 0.0000 -9.8216 0.0000 2.1 1 c c co nh -0.8791 1.2828 -7.4445 -1.0833 -0.6465 -1.3473 2.1 1 h c co nh 0.7576 1.9785 -1.7558 -4.6289 3.6394 -0.5614 2.1 1 nh co c o 1.4337 2.0435 -1.5402 1.4337 2.0435 -1.5402 2.1 1 c co nh c' 0.0000 2.0023 3.1847 0.0000 0.0000 -2.7777 2.1 1 c co nh cp 0.0000 2.6363 0.0000 2.4461 -2.5843 0.0000 2.1 1 h co nh c' -2.4722 1.0418 2.3196 0.0000 -1.4797 0.0000 2.1 1 h co nh cp 0.0000 2.4294 0.0000 1.5205 -2.0660 -0.6211 2.1 1 o co nh c' 0.0000 0.0000 4.0520 8.7998 3.8403 -2.2273 2.1 1 o co nh cp -1.8049 4.7650 0.0000 4.0740 -0.3714 0.5336 2.1 1 nh co o c 1.7256 1.3473 -1.8424 0.0000 -1.8128 -2.1879 2.1 1 nh co o h* 2.1738 7.5324 2.9739 0.0000 2.2016 0.0000 2.1 1 cp cp nh co 0.0000 16.2930 0.0000 0.0000 0.0000 0.0000 2.1 1 h cp nh co 6.5290 -6.7907 3.6193 -2.4206 0.0000 2.3658 2.1 1 np cp nh co 0.0000 -4.7115 0.0000 0.0000 0.0000 0.0000 2.1 1 cp c' nh co 0.0000 11.4271 0.0000 0.0000 -6.2720 0.0000 2.1 1 co nh c' nh 0.0000 -5.1331 0.0000 0.0000 14.6929 0.0000 2.1 1 cp c' nh h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 nh c' nh h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 np c' nh h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.1 1 o' c' nh h+ -3.9912 0.3253 0.8787 6.8601 1.9865 0.2442 2.1 1 c cp nh h+ 0.0000 10.9927 0.0000 0.0000 -2.1055 0.0000 2.1 1 cp cp nh h+ -18.9958 0.0000 0.0000 -1.7611 6.9628 0.0000 2.1 1 h cp nh h+ 0.0000 1.8529 0.0000 0.0000 2.0176 0.0000 2.1 1 nh cp nh h+ 0.0000 16.9599 0.0000 0.0000 11.6652 0.0000 2.1 1 nn cp nh h+ 0.0000 -10.4793 0.0000 0.0000 0.0000 0.0000 2.1 1 np cp nh h+ 4.7241 0.0000 1.1774 -5.5238 2.5157 0.7869 2.1 1 cp np nh h+ 0.0000 14.4028 0.0000 0.0000 3.8870 0.0000 1.1 1 n c+ n h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573 1.1 1 c c n c+ -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281 1.1 1 h c n c+ -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410 1.1 1 n c+ n c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286 #wilson_out_of_plane cff91 > E = K * (Chi - Chi0)^2 !Ver Ref I J K L K Chi0 !---- --- ---- ---- ---- ---- ------- ---- 2.1 1 c c= c= h 2.0765 0.0 2.1 1 c= c= h h 2.8561 0.0 2.1 1 c c= c c= 2.0568 0.0 2.1 1 c na c h* 0.0000 0.0 2.1 1 c na h* h* 0.0000 0.0 2.1 1 c na c c 0.0000 0.0 2.1 1 c c" h o' 38.4069 0.0 2.1 1 c c" c o' 38.7949 0.0 2.1 1 h c" h o' 37.8733 0.0 2.1 1 c c" o o' 46.9264 0.0 2.1 1 h c" o o' 45.3800 0.0 2.1 1 c c' n o' 24.3329 0.0 2.1 1 c n c' h* 0.0000 0.0 2.1 1 h c' n o' 23.1691 0.0 2.1 1 c' n h* h* 0.0000 0.0 2.1 1 c n c c' 0.0000 0.0 2.1 1 n c' n o' 27.0615 0.0 2.1 1 c' n c' h* 0.0000 0.0 2.1 1 c c- o- o- 44.1500 0.0 2.1 1 h c- o- o- 45.7520 0.0 2.1 1 c+ nr h* h* 1.0035 0.0 2.1 1 nr c+ nr nr 54.4060 0.0 2.1 1 c nr c+ h* 0.3176 0.0 2.1 1 c c' h o' 38.4069 0.0 2.1 1 c c' c o' 38.7949 0.0 2.1 1 h c' h o' 37.8733 0.0 2.1 1 c c" n o' 24.3329 0.0 2.1 1 c n c" h* 0.0000 0.0 2.1 1 h c" n o' 23.1691 0.0 2.1 1 c" n h* h* 0.0000 0.0 2.1 1 c n c c" 0.0000 0.0 2.1 1 n c" n o' 27.0615 0.0 2.1 1 c" n c" h* 0.0000 0.0 2.1 1 c c' o o' 46.9264 0.0 2.1 1 h c' o o' 45.3800 0.0 2.1 1 cp c' nh o' 17.4961 0.0 2.1 1 nh c' nh o' 21.8415 0.0 2.1 1 nh c' np o' 19.4648 0.0 2.1 1 c' cp cp h 4.2052 0.0 2.1 1 c' cp cp np 0.0000 0.0 2.1 1 c cp c' cp 4.9827 0.0 2.1 1 c cp cp cp 6.3993 0.0 2.1 1 c cp cp nh 8.8961 0.0 2.1 1 cp cp cp cp 0.0000 0.0 2.1 1 cp cp cp h 4.7871 0.0 2.1 1 cp cp cp nh 1.1398 0.0 2.1 1 cp cp cp nn 6.1383 0.0 2.1 1 cp cp cp np 2.9511 0.0 2.1 1 cp cp cp o 7.7295 0.0 2.1 1 cp cp h nh 7.2533 0.0 2.1 1 cp cp h np 8.2219 0.0 2.1 1 cp cp h op 7.6750 0.0 2.1 1 cp cp h sp 5.1929 0.0 2.1 1 cp cp nh np 12.2897 0.0 2.1 1 cp cp nn np 8.4173 0.0 2.1 1 h cp nh nh 9.5600 0.0 2.1 1 h cp nh np 7.8713 0.0 2.1 1 h cp np np 11.8249 0.0 2.1 1 h cp np op 8.0593 0.0 2.1 1 h cp np sp 8.0908 0.0 2.1 1 nh cp nn np 3.8152 0.0 2.1 1 nn cp np np 0.3236 0.0 2.1 1 c' nh c' h* 0.8856 0.0 2.1 1 c' nh cp h* 0.0000 0.0 2.1 1 c nh c' cp 1.7806 0.0 2.1 1 c nh cp cp 2.4192 0.0 2.1 1 cp nh cp h* 0.0000 0.0 2.1 1 cp nh h* np 0.0000 0.0 2.1 1 cp nn h* h* 0.0000 0.0 2.1 1 co nh c' cp 1.7806 0.0 2.1 1 co nh cp cp 2.4192 0.0 2.1 1 c' nh c' co 0.0000 0.0 2.1 1 c' nh c' h+ 0.9741 0.0 2.1 1 c' nh cp h+ 0.0000 0.0 2.1 1 cp nh cp h+ 0.0000 0.0 2.1 1 cp nh h+ np 0.0000 0.0 1.1 1 c cp cp np 6.3993 0.0 1.1 1 c- cp cp cp 17.0526 0.0 1.1 1 cr nr h* h* 1.0035 0.0 1.1 1 nr cr nr n= 54.4060 0.0 1.1 1 c+ n h* h* 1.0035 0.0 1.1 1 n c+ n n 54.4060 0.0 1.1 1 nr c+ n n 54.4060 0.0 1.1 1 n c+ nr nr 54.4060 0.0 1.1 1 c n c+ h* 0.3176 0.0 #angle-angle cff91 > E = K * (Theta - Theta0) * (Theta' - Theta0') ! J' I' K' !Ver Ref I J K K !---- --- ---- ---- ---- ---- ------- 2.1 1 h c h h -0.3157 2.1 1 h c c h -0.4825 2.1 1 c c h h 0.2738 2.1 1 c c c h -1.3199 2.1 1 c c h c 0.1184 2.1 1 c c c c -0.1729 2.1 1 c c= c= h 0.0000 2.1 1 c= c= c h 0.0000 2.1 1 c c= h c= 0.0000 2.1 1 c c c= h 0.9747 2.1 1 c= c c h -1.4639 2.1 1 h c c= h -8.2464 2.1 1 c c h c= 4.1941 2.1 1 c= c h h -0.1141 2.1 1 h c= c= h 0.0000 2.1 1 c= c= h h 0.0000 2.1 1 c c= c= c 0.0000 2.1 1 c c= c c= 0.0000 2.1 1 c= c c= h -6.5349 2.1 1 c= c h c= 0.4530 2.1 1 h c o h 2.1283 2.1 1 h c h o 2.4259 2.1 1 c c o h 0.1689 2.1 1 h c c o 2.5926 2.1 1 c c h o 3.9177 2.1 1 c c c o -0.8330 2.1 1 c c o c -3.5744 2.1 1 c na c h* -10.1289 2.1 1 c na h* c -1.6152 2.1 1 c na c c 0.4261 2.1 1 h* na c h* -9.9147 2.1 1 c na h* h* -6.1569 2.1 1 c c c na 2.1001 2.1 1 c c na c 5.9412 2.1 1 c c na h -2.5301 2.1 1 h c c na 0.5381 2.1 1 h c na h -3.5496 2.1 1 c c h na 2.4286 2.1 1 h c h na 2.4321 2.1 1 c c s h -0.0668 2.1 1 h c c s -3.0031 2.1 1 h c s h -0.0640 2.1 1 c c h s 2.7985 2.1 1 h c h s 0.5086 2.1 1 h c s s -1.3396 2.1 1 s c h s 0.4976 2.1 1 c c s c -0.8766 2.1 1 c c c s -0.2564 2.1 1 c c c c" -0.4167 2.1 1 c" c c h -4.5020 2.1 1 c c c" c -2.2400 2.1 1 c c c" h 0.8378 2.1 1 c c h c" 1.0992 2.1 1 h c" c o' 0.0000 2.1 1 c c" h o' 0.0000 2.1 1 c c" o' h 0.0000 2.1 1 h c c" h -0.3879 2.1 1 c" c h h -1.7653 2.1 1 c c" c o' 0.0000 2.1 1 c c" o' c 0.0000 2.1 1 h c" o' h 0.0000 2.1 1 h c" h o' 0.0000 2.1 1 c c" o' o 0.0000 2.1 1 o c" c o' 0.0000 2.1 1 c c" o o' 0.0000 2.1 1 h c c" o 4.7955 2.1 1 c" c o h -2.9540 2.1 1 c" c h o -0.4690 2.1 1 h c" o' o 0.0000 2.1 1 h c" o o' 0.0000 2.1 1 o c" h o' 0.0000 2.1 1 c c' o' n 0.0000 2.1 1 c c' n o' 0.0000 2.1 1 n c' c o' 0.0000 2.1 1 c n c' h* -1.4745 2.1 1 c' n c h* -3.4515 2.1 1 c n h* c' -4.1671 2.1 1 c c n c' 3.9738 2.1 1 c' c n h 3.0270 2.1 1 c c c' n 5.6826 2.1 1 h c c' n 0.0575 2.1 1 c c n h -0.6931 2.1 1 c' c c n -0.8489 2.1 1 h c c n -3.3697 2.1 1 c' c h n -1.6511 2.1 1 c c h n -0.8896 2.1 1 c c c' h 2.0403 2.1 1 c' c c h -1.8202 2.1 1 c c h c' 1.0827 2.1 1 h c c' h -3.4976 2.1 1 c' c h h -3.3867 2.1 1 h c n h 2.5621 2.1 1 h c h n 4.2659 2.1 1 h c' o' n 0.0000 2.1 1 h c' n o' 0.0000 2.1 1 n c' h o' 0.0000 2.1 1 h* n c' h* -5.8763 2.1 1 c' n h* h* -2.9106 2.1 1 c n c' c 3.7692 2.1 1 c n c c' -5.1828 2.1 1 c c n c -0.5000 2.1 1 c c c n 0.1524 2.1 1 n c' n o' 0.0000 2.1 1 n c' o' n 0.0000 2.1 1 c' n c' h* 0.1551 2.1 1 c' n h* c' -1.1643 2.1 1 c- c h h 2.7254 2.1 1 h c c- h -1.8086 2.1 1 o- c- c o- 0.0000 2.1 1 c c- o- o- 0.0000 2.1 1 c- c c h -1.0033 2.1 1 c c c- h -0.0414 2.1 1 c c h c- 2.4594 2.1 1 c c c c- -7.2391 2.1 1 c c c- c -13.2630 2.1 1 h c- o- o- 0.0000 2.1 1 o- c- h o- 0.0000 2.1 1 h* nr c+ h* 0.0000 2.1 1 c+ nr h* h* 0.0000 2.1 1 nr c+ nr nr 0.0000 2.1 1 h c c nr 1.0909 2.1 1 c c nr h -1.3055 2.1 1 c c h nr 2.7533 2.1 1 h c nr h -2.9474 2.1 1 h c h nr 1.7680 2.1 1 c+ nr c h* 0.0000 2.1 1 c nr c+ h* 0.0000 2.1 1 c nr h* c+ 0.0000 2.1 1 h co o o -0.9021 2.1 1 h co o h 13.1022 2.1 1 o co h o 31.6155 2.1 1 h co h o 18.9746 2.1 1 o co c o 4.0077 2.1 1 h co c o -4.7846 2.1 1 c co o o 6.4485 2.1 1 c co o h -1.2372 2.1 1 c co h o 15.7154 2.1 1 h c co o -3.0061 2.1 1 co c o h -7.7426 2.1 1 h c co h 0.6383 2.1 1 co c h o 8.9301 2.1 1 co c h h 3.5422 2.1 1 c c co h -3.5939 2.1 1 co c c h -4.5804 2.1 1 c c h co 3.8732 2.1 1 c co c o 1.4303 2.1 1 c co o c -10.9686 2.1 1 c c co o 2.2471 2.1 1 co c c o -1.2431 2.1 1 c c o co -6.6289 2.1 1 o p o- o- 23.6898 2.1 1 o p o- o -3.1756 2.1 1 o- p o o- 10.7087 2.1 1 o p o o- 19.7969 2.1 1 c n+ c c 3.1637 2.1 1 h+ n+ c h+ -4.2150 2.1 1 c n+ h+ h+ -1.7871 2.1 1 h+ n+ h+ h+ -0.7834 2.1 1 c c n+ c -6.4694 2.1 1 c c c n+ -1.3780 2.1 1 c n+ c h+ -1.9144 2.1 1 c n+ h+ c -2.5352 2.1 1 c c n+ h 7.0292 2.1 1 h c c n+ 6.0274 2.1 1 h c n+ h 7.3365 2.1 1 c c h n+ 4.2440 2.1 1 h c h n+ 3.5475 2.1 1 c c c c' -0.4167 2.1 1 c c c' c -2.2400 2.1 1 h c' c o' 0.0000 2.1 1 c c' h o' 0.0000 2.1 1 c c' o' h 0.0000 2.1 1 c c' c o' 0.0000 2.1 1 c c' o' c 0.0000 2.1 1 h c' o' h 0.0000 2.1 1 h c' h o' 0.0000 2.1 1 c c" o' n 0.0000 2.1 1 c c" n o' 0.0000 2.1 1 n c" c o' 0.0000 2.1 1 c n c" h* -1.4745 2.1 1 c" n c h* -3.4515 2.1 1 c n h* c" -4.1671 2.1 1 c c n c" 3.9738 2.1 1 c" c n h 3.0270 2.1 1 c c c" n 5.6826 2.1 1 h c c" n 0.0575 2.1 1 c" c c n -0.8489 2.1 1 c" c h n -1.6511 2.1 1 h c" o' n 0.0000 2.1 1 h c" n o' 0.0000 2.1 1 n c" h o' 0.0000 2.1 1 h* n c" h* -5.8763 2.1 1 c" n h* h* -2.9106 2.1 1 c n c" c 3.7692 2.1 1 c n c c" -5.1828 2.1 1 n c" n o' 0.0000 2.1 1 n c" o' n 0.0000 2.1 1 c" n c" h* 0.1551 2.1 1 c" n h* c" -1.1643 2.1 1 h c o o -0.9021 2.1 1 o c h o 31.6155 2.1 1 o c c o 4.0077 2.1 1 c c o o 6.4485 2.1 1 c c' o' o 0.0000 2.1 1 o c' c o' 0.0000 2.1 1 c c' o o' 0.0000 2.1 1 h c c' o 4.7955 2.1 1 c' c o h -2.9540 2.1 1 c' c h o -0.4690 2.1 1 h c' o' o 0.0000 2.1 1 h c' o o' 0.0000 2.1 1 o c' h o' 0.0000 2.1 1 nh c' cp o' 0.0000 2.1 1 cp c' nh o' 0.0000 2.1 1 nh c' nh o' 0.0000 2.1 1 np c' nh o' 0.0000 2.1 1 nh c' np o' 0.0000 2.1 1 cp c' o' nh 0.0000 2.1 1 nh c' o' nh 0.0000 2.1 1 nh c' o' np 0.0000 2.1 1 cp c c h 0.0000 2.1 1 h c c nh -7.2793 2.1 1 nh c c o 3.1181 2.1 1 c c cp h 0.0000 2.1 1 h c cp h -1.8300 2.1 1 c c h cp 0.0000 2.1 1 c c h nh 4.2867 2.1 1 cp c h h 2.1872 2.1 1 h c h nh 2.8253 2.1 1 nh c h o 7.9181 2.1 1 c c nh h -7.0361 2.1 1 c c nh o 0.0000 2.1 1 h c nh h 2.8460 2.1 1 h c nh o 0.0000 2.1 1 c c o nh 0.0000 2.1 1 h c o nh 4.5925 2.1 1 c cp c' cp 0.0000 2.1 1 cp cp c' h 0.0000 2.1 1 cp cp c' np 0.0000 2.1 1 c' cp c cp 0.0000 2.1 1 cp cp c cp 0.0000 2.1 1 cp cp c nh 0.0000 2.1 1 c' cp cp h 0.0000 2.1 1 c' cp cp np 0.0000 2.1 1 c cp cp c' 0.0000 2.1 1 c cp cp cp 0.0000 2.1 1 c cp cp nh 0.0000 2.1 1 cp cp cp cp 0.0000 2.1 1 cp cp cp h 0.0000 2.1 1 cp cp cp nh 0.0000 2.1 1 cp cp cp nn 0.0000 2.1 1 cp cp cp np 0.0000 2.1 1 cp cp cp o 0.0000 2.1 1 h cp cp nh 0.0000 2.1 1 h cp cp np 0.0000 2.1 1 h cp cp op 0.0000 2.1 1 h cp cp sp 0.0000 2.1 1 nh cp cp np 0.0000 2.1 1 nn cp cp np 0.0000 2.1 1 c' cp h cp 0.0000 2.1 1 cp cp h cp 0.0000 2.1 1 cp cp h nh 0.0000 2.1 1 cp cp h np 0.0000 2.1 1 cp cp h op 0.0000 2.1 1 cp cp h sp 0.0000 2.1 1 nh cp h nh 0.0000 2.1 1 nh cp h np 0.0000 2.1 1 np cp h np 0.0000 2.1 1 np cp h op 0.0000 2.1 1 np cp h sp 0.0000 2.1 1 c cp nh cp 0.0000 2.1 1 cp cp nh cp 0.0000 2.1 1 cp cp nh h 0.0000 2.1 1 cp cp nh np 0.0000 2.1 1 h cp nh nh 0.0000 2.1 1 h cp nh np 0.0000 2.1 1 nn cp nh np 0.0000 2.1 1 cp cp nn cp 0.0000 2.1 1 cp cp nn np 0.0000 2.1 1 nh cp nn np 0.0000 2.1 1 np cp nn np 0.0000 2.1 1 c' cp np cp 0.0000 2.1 1 cp cp np cp 0.0000 2.1 1 cp cp np h 0.0000 2.1 1 cp cp np nh 0.0000 2.1 1 cp cp np nn 0.0000 2.1 1 h cp np nh 0.0000 2.1 1 h cp np np 0.0000 2.1 1 h cp np op 0.0000 2.1 1 h cp np sp 0.0000 2.1 1 nh cp np nn 0.0000 2.1 1 nn cp np np 0.0000 2.1 1 cp cp o cp 0.0000 2.1 1 cp cp op h 0.0000 2.1 1 h cp op np 0.0000 2.1 1 cp cp sp h 0.0000 2.1 1 h cp sp np 0.0000 2.1 1 c' nh c' h* 0.0000 2.1 1 c nh c' cp 0.0000 2.1 1 cp nh c' h* 0.0000 2.1 1 c' nh c cp 0.0000 2.1 1 cp nh c cp 0.0000 2.1 1 c' nh cp h* 0.0000 2.1 1 c nh cp c' 0.0000 2.1 1 c nh cp cp 0.0000 2.1 1 cp nh cp h* 0.0000 2.1 1 h* nh cp np 0.0000 2.1 1 c' nh h* c' 0.0000 2.1 1 c' nh h* cp 0.0000 2.1 1 cp nh h* cp 0.0000 2.1 1 cp nh h* np 0.0000 2.1 1 cp nh np h* 0.0000 2.1 1 h* nn cp h* 0.0000 2.1 1 cp nn h* h* -1.1526 2.1 1 h co c nh -7.2793 2.1 1 nh co c o 3.1181 2.1 1 c co h nh 4.2867 2.1 1 h co h nh 2.8253 2.1 1 nh co h o 7.9181 2.1 1 c co nh h -7.0361 2.1 1 c co nh o 0.0000 2.1 1 h co nh h 2.8460 2.1 1 h co nh o 0.0000 2.1 1 c co o nh 0.0000 2.1 1 h co o nh 4.5925 2.1 1 co nh c' cp 0.0000 2.1 1 c' nh co cp 0.0000 2.1 1 cp nh co cp 0.0000 2.1 1 co nh cp c' 0.0000 2.1 1 co nh cp cp 0.0000 2.1 1 c' nh c' h+ 0.0000 2.1 1 cp nh c' h+ 0.0000 2.1 1 c' nh cp h+ 0.0000 2.1 1 cp nh cp h+ 0.0000 2.1 1 h+ nh cp np 0.0000 2.1 1 c' nh h+ c' 0.0000 2.1 1 c' nh h+ cp 0.0000 2.1 1 cp nh h+ cp 0.0000 2.1 1 cp nh h+ np 0.0000 2.1 1 cp nh np h+ 0.0000 #bond-bond_1_3 cff91 > E = K(b,b') * (R - R0) * (R' - R0') !Ver Ref I J I' J' K !---- --- ---- ---- ---- ---- ------- 2.1 1 nh c' cp cp -50.6727 2.1 1 nh c' cp np -57.9821 2.1 1 cp c' nh c' -29.2621 2.1 1 cp c' nh cp -38.0267 2.1 1 nh c' nh c' -39.5401 2.1 1 nh c' nh cp -26.8663 2.1 1 np c' nh cp -69.4994 2.1 1 nh c' np cp -57.9821 2.1 1 c' cp cp nh -38.0267 2.1 1 c' cp cp np -67.2635 2.1 1 cp cp cp cp -108.3959 2.1 1 cp cp cp nh -48.9110 2.1 1 cp cp cp np -106.3014 2.1 1 cp cp cp op -55.2070 2.1 1 cp cp cp sp -37.9353 2.1 1 nh cp cp nh -53.9354 2.1 1 nh cp cp np -32.2034 2.1 1 np cp cp np -92.8544 2.1 1 np cp cp op -84.9584 2.1 1 np cp cp sp -62.1440 2.1 1 cp cp nh c' -50.6727 2.1 1 cp cp nh cp -48.9110 2.1 1 cp cp nh np -44.9497 2.1 1 nh cp nh cp -53.9354 2.1 1 np cp nh c' -57.9821 2.1 1 np cp nh cp -32.2034 2.1 1 c' cp np cp -67.2635 2.1 1 cp cp np c' -35.9482 2.1 1 cp cp np cp -106.3014 2.1 1 cp cp np nh -44.9497 2.1 1 cp cp np np -176.6234 2.1 1 nh cp np cp -32.2034 2.1 1 np cp np cp -92.8544 2.1 1 op cp np cp -84.9584 2.1 1 op cp np np -52.1542 2.1 1 sp cp np cp -62.1440 2.1 1 sp cp np np -54.1272 2.1 1 cp cp op cp -55.2070 2.1 1 np cp op cp -84.9584 2.1 1 cp cp sp cp -37.9353 2.1 1 np cp sp cp -62.1440 2.1 1 cp nh np cp -32.2034 2.1 1 cp np np cp -92.8544 #quadratic_bond cff91_auto > E = K2 * (R - R0)^2 !Ver Ref I J R0 K2 !---- --- ---- ---- ------- -------- 2.0 2 c3m_ c3m_ 1.5100 322.7158 2.0 2 c3m_ c4m_ 1.5260 322.7158 2.0 2 c3m_ c_ 1.5260 322.7158 2.0 2 c3m_ c'_ 1.5200 283.0924 2.0 2 c3m_ cp_ 1.5100 283.0924 2.0 2 c3m_ c=_ 1.5000 322.8000 2.0 3 c3m_ c=_1 1.5000 322.8000 2.0 3 c3m_ c=_2 1.5000 322.8000 2.0 3 c3m_ c=_3 1.5000 322.8000 2.0 2 c3m_ ct_ 1.4000 340.0000 2.0 2 c3m_ na_ 1.4700 356.5988 2.0 2 c3m_ n3m_ 1.4850 356.5988 2.0 2 c3m_ n4m_ 1.4700 356.5988 2.0 2 c3m_ n_ 1.4600 377.5752 2.0 2 c3m_ np_ 1.4750 336.8000 2.0 2 c3m_ n=_ 1.4750 336.8000 2.0 3 c3m_ n=_1 1.4750 336.8000 2.0 3 c3m_ n=_2 1.4750 336.8000 2.0 3 c3m_ n=_3 1.4750 336.8000 2.0 2 c3m_ n+_ 1.4620 270.8836 2.0 2 c3m_ o_ 1.4250 273.2000 2.0 2 c3m_ o'_ 1.3800 318.9484 2.0 2 c3m_ o3e_ 1.4340 273.2000 2.0 2 c3m_ o4e_ 1.4250 273.2000 2.0 2 c3m_ op_ 1.3800 346.5484 2.0 2 c3m_ s_ 1.8000 228.0000 2.0 2 c3m_ sp_ 1.7700 242.5324 2.0 2 c3m_ s'_ 1.7700 257.3324 2.0 2 c3m_ s3e_ 1.8000 228.0000 2.0 2 c3m_ s4e_ 1.8000 228.0000 2.0 2 c3m_ h_ 1.1050 340.6175 2.0 2 c3m_ p_ 1.7500 249.1344 2.0 2 c3m_ f_ 1.3630 496.0000 2.0 2 c3m_ cl_ 1.7610 314.0000 2.0 2 c3m_ br_ 1.9200 223.6000 2.0 2 c3m_ si_ 1.8090 238.0000 2.0 2 c3m_ i_ 2.1200 200.0000 2.0 2 c4m_ c4m_ 1.5520 322.7158 2.0 2 c4m_ c_ 1.5260 322.7158 2.0 2 c4m_ c'_ 1.5200 283.0924 2.0 2 c4m_ cp_ 1.5100 283.0924 2.0 2 c4m_ c=_ 1.5000 322.8000 2.0 3 c4m_ c=_1 1.5000 322.8000 2.0 3 c4m_ c=_2 1.5000 322.8000 2.0 3 c4m_ c=_3 1.5000 322.8000 2.0 2 c4m_ ct_ 1.4000 340.0000 2.0 2 c4m_ na_ 1.4700 356.5988 2.0 2 c4m_ n3m_ 1.4700 356.5988 2.0 2 c4m_ n4m_ 1.4670 356.5988 2.0 2 c4m_ n_ 1.4600 377.5752 2.0 2 c4m_ np_ 1.4750 336.8000 2.0 2 c4m_ n=_ 1.4750 336.8000 2.0 3 c4m_ n=_1 1.4750 336.8000 2.0 3 c4m_ n=_2 1.4750 336.8000 2.0 3 c4m_ n=_3 1.4750 336.8000 2.0 2 c4m_ n+_ 1.4620 270.8836 2.0 2 c4m_ o_ 1.4250 273.2000 2.0 2 c4m_ o'_ 1.3800 318.9484 2.0 2 c4m_ o3e_ 1.4250 273.2000 2.0 2 c4m_ o4e_ 1.4462 273.2000 2.0 2 c4m_ op_ 1.3800 346.5484 2.0 2 c4m_ s_ 1.8000 228.0000 2.0 2 c4m_ sp_ 1.7700 242.5324 2.0 2 c4m_ s'_ 1.7700 257.3324 2.0 2 c4m_ s3e_ 1.8000 228.0000 2.0 2 c4m_ s4e_ 1.8470 228.0000 2.0 2 c4m_ h_ 1.1050 340.6175 2.0 2 c4m_ p_ 1.7500 249.1344 2.0 2 c4m_ f_ 1.3630 496.0000 2.0 2 c4m_ cl_ 1.7610 314.0000 2.0 2 c4m_ br_ 1.9200 223.6000 2.0 2 c4m_ si_ 1.8090 238.0000 2.0 2 c4m_ i_ 2.1200 200.0000 2.0 2 c_ n3m_ 1.4700 356.5988 2.0 2 c_ n4m_ 1.4700 356.5988 2.0 2 c'_ n3m_ 1.4460 272.0000 2.0 2 c'_ n4m_ 1.4000 332.0000 2.0 2 c'_ s3e_ 1.7700 175.0035 2.0 2 c'_ s4e_ 1.7700 175.0035 2.0 2 cp_ n3m_ 1.4200 280.0000 2.0 2 cp_ n4m_ 1.4200 280.0000 2.0 2 cp_ s3e 1.7300 228.0000 2.0 2 cp_ s4e 1.7300 228.0000 2.0 2 c=_ n3m_ 1.4370 273.7168 2.0 2 c=_ n4m_ 1.4370 273.7168 2.0 3 c=_1 n3m_ 1.4370 273.7168 2.0 3 c=_1 n4m_ 1.4370 273.7168 2.0 3 c=_2 n3m_ 1.4370 273.7168 2.0 3 c=_2 n4m_ 1.4370 273.7168 2.0 3 c=_3 n3m_ 1.4370 273.7168 2.0 3 c=_3 n4m_ 1.4370 273.7168 2.0 2 c=_ s3e_ 1.7750 254.9440 2.0 2 c=_ s4e_ 1.7750 254.9440 2.0 3 c=_1 s3e_ 1.7750 254.9440 2.0 3 c=_1 s4e_ 1.7750 254.9440 2.0 3 c=_2 s3e_ 1.7750 254.9440 2.0 3 c=_2 s4e_ 1.7750 254.9440 2.0 3 c=_3 s3e_ 1.7750 254.9440 2.0 3 c=_3 s4e_ 1.7750 254.9440 2.0 2 ct_ n3m_ 1.3820 286.8096 2.0 2 ct_ n4m_ 1.3820 286.8096 2.0 2 ct_ s3e_ 1.7200 271.4328 2.0 2 ct_ s4e_ 1.7200 271.4328 2.0 2 na_ n3m_ 1.3940 220.8000 2.0 2 na_ n4m_ 1.3940 220.8000 2.0 2 na_ s3e_ 1.7320 206.9404 2.0 2 na_ s4e_ 1.7320 206.9404 2.0 2 n3m_ n3m_ 1.3940 220.8000 2.0 2 n3m_ n4m_ 1.3940 220.8000 2.0 2 n3m_ n_ 1.3670 221.6968 2.0 2 n3m_ np_ 1.3670 274.4968 2.0 2 n3m_ n=_ 1.3670 274.4968 2.0 3 n3m_ n=_1 1.3670 274.4968 2.0 3 n3m_ n=_2 1.3670 274.4968 2.0 3 n3m_ n=_3 1.3670 274.4968 2.0 2 n3m_ n+_ 1.3940 211.1592 2.0 2 n3m_ o_ 1.3250 301.3500 2.0 2 n3m_ op_ 1.3120 274.1760 2.0 2 n3m_ o'_ 1.3120 246.5760 2.0 2 n3m_ s_ 1.7320 206.9404 2.0 2 n3m_ sp_ 1.7020 190.9752 2.0 2 n3m_ s'_ 1.7020 205.7752 2.0 2 n3m_ s3e_ 1.7320 206.9404 2.0 2 n3m_ s4e_ 1.7320 206.9404 2.0 2 n3m_ p_ 1.6820 210.5400 2.0 2 n3m_ h_ 1.0260 457.4592 2.0 2 n3m_ f_ 1.3520 200.9852 2.0 2 n3m_ cl_ 1.6890 226.4260 2.0 2 n3m_ br_ 1.8370 203.8340 2.0 2 n3m_ i_ 2.0230 184.0104 2.0 2 n3m_ si_ 1.7920 204.4236 2.0 2 n4m_ n4m_ 1.3940 220.8000 2.0 2 n4m_ n_ 1.3670 221.6968 2.0 2 n4m_ np_ 1.3670 274.4968 2.0 2 n4m_ n=_ 1.3670 274.4968 2.0 3 n4m_ n=_1 1.3670 274.4968 2.0 3 n4m_ n=_2 1.3670 274.4968 2.0 3 n4m_ n=_3 1.3670 274.4968 2.0 2 n4m_ n+_ 1.3940 211.1592 2.0 2 n4m_ o_ 1.3250 301.3500 2.0 2 n4m_ op_ 1.3120 274.1760 2.0 2 n4m_ o'_ 1.3120 246.5760 2.0 2 n4m_ s_ 1.7320 206.9404 2.0 2 n4m_ sp_ 1.7020 190.9752 2.0 2 n4m_ s'_ 1.7020 205.7752 2.0 2 n4m_ s3e_ 1.7320 206.9404 2.0 2 n4m_ s4e_ 1.7320 206.9404 2.0 2 n4m_ p_ 1.6820 210.5400 2.0 2 n4m_ h_ 1.0260 457.4592 2.0 2 n4m_ f_ 1.3520 200.9852 2.0 2 n4m_ cl_ 1.6890 226.4260 2.0 2 n4m_ br_ 1.8370 203.8340 2.0 2 n4m_ i_ 2.0230 184.0104 2.0 2 n4m_ si_ 1.7920 204.4236 2.0 2 n_ s3e_ 1.7050 210.6208 2.0 2 n_ s4e_ 1.7050 210.6208 2.0 2 np_ s3e_ 1.7050 263.4208 2.0 2 np_ s4e_ 1.7050 263.4208 2.0 2 n=_ s3e_ 1.7050 263.4208 2.0 2 n=_ s4e_ 1.7050 263.4208 2.0 3 n=_1 s3e_ 1.7050 263.4208 2.0 3 n=_1 s4e_ 1.7050 263.4208 2.0 3 n=_2 s3e_ 1.7050 263.4208 2.0 3 n=_2 s4e_ 1.7050 263.4208 2.0 3 n=_3 s3e_ 1.7050 263.4208 2.0 3 n=_3 s4e_ 1.7050 263.4208 2.0 2 o_ s3e_ 1.6930 288.0848 2.0 2 o_ s4e_ 1.6930 288.0848 2.0 2 op_ s3e_ 1.6800 266.7748 2.0 2 op_ s4e_ 1.6800 266.7748 2.0 2 o'_ s3e_ 1.6500 239.5744 2.0 2 o'_ s4e_ 1.6500 239.5744 2.0 2 s_ s3e_ 2.1000 160.0000 2.0 2 s_ s4e_ 2.1000 160.0000 2.0 2 sp_ s3e_ 2.0400 175.1260 2.0 2 sp_ s4e_ 2.0400 175.1260 2.0 2 s'_ s3e_ 2.0400 189.9260 2.0 2 s'_ s4e_ 2.0400 189.9260 2.0 2 s3e_ s3e_ 2.0000 180.0000 2.0 2 s3e_ s4e_ 2.0000 180.0000 2.0 2 s3e_ p_ 2.0200 186.8792 2.0 2 s3e_ h_ 1.3300 274.1288 2.0 2 s3e_ f_ 1.6900 204.8184 2.0 2 s3e_ cl_ 2.0270 212.0812 2.0 2 s3e_ br_ 2.1750 187.8836 2.0 2 s3e_ i_ 2.3610 167.7624 2.0 2 s3e_ si_ 2.1300 177.2928 2.0 2 s4e_ s4e_ 2.0000 180.0000 2.0 2 s4e_ p_ 2.0200 186.8792 2.0 2 s4e_ h_ 1.3300 274.1288 2.0 2 s4e_ f_ 1.6900 204.8184 2.0 2 s4e_ cl_ 2.0270 212.0812 2.0 2 s4e_ br_ 2.1750 187.8836 2.0 2 s4e_ i_ 2.3610 167.7624 2.0 2 s4e_ si_ 2.1300 177.2928 2.0 2 c_ c_ 1.5260 322.7158 2.0 2 c_ c'_ 1.5200 283.0924 2.0 2 c_ cp_ 1.5100 283.0924 2.0 2 c_ c=_ 1.5000 322.8000 2.0 3 c_ c=_1 1.5000 322.8000 2.0 3 c_ c=_2 1.5000 322.8000 2.0 3 c_ c=_3 1.5000 322.8000 2.0 2 c_ ct_ 1.4000 340.0000 2.0 2 c_ na_ 1.4700 356.5988 2.0 2 c_ n_ 1.4600 377.5752 2.0 2 c_ np_ 1.4750 336.8000 2.0 2 c_ n=_ 1.4750 336.8000 2.0 3 c_ n=_1 1.4750 336.8000 2.0 3 c_ n=_2 1.4750 336.8000 2.0 3 c_ n=_3 1.4750 336.8000 2.0 2 c_ n+_ 1.4620 270.8836 2.0 2 c_ o_ 1.4250 273.2000 2.0 2 c_ op_ 1.3800 346.5484 2.0 2 c_ o'_ 1.3800 318.9484 2.0 2 c_ s_ 1.8000 228.0000 2.0 2 c_ sp_ 1.7700 242.5324 2.0 2 c_ s'_ 1.7700 257.3324 2.0 2 c_ h_ 1.1050 340.6175 2.0 2 c_ p_ 1.7500 249.1344 2.0 2 c_ f_ 1.3630 496.0000 2.0 2 c_ cl_ 1.7610 314.0000 2.0 2 c_ br_ 1.9200 223.6000 2.0 2 c_ si_ 1.8090 238.0000 2.0 2 c_ i_ 2.1200 200.0000 2.0 2 c'_ c'_ 1.5000 266.4000 2.0 2 c'_ cp_ 1.5000 284.3316 2.0 2 c'_ c=_ 1.5000 322.8000 2.0 3 c'_ c=_1 1.5000 322.8000 2.0 3 c'_ c=_2 1.5000 322.8000 2.0 3 c'_ c=_3 1.5000 322.8000 2.0 2 c'_ ct_ 1.4200 311.1492 2.0 2 c'_ n_ 1.3600 388.0000 2.0 2 c'_ n=_ 1.4050 296.2996 2.0 3 c'_ n=_1 1.4050 296.2996 2.0 3 c'_ n=_2 1.4050 296.2996 2.0 3 c'_ n=_3 1.4050 296.2996 2.0 2 c'_ np_ 1.4050 296.2996 2.0 2 c'_ o_ 1.3400 400.0000 2.0 2 c'_ o'_ 1.2200 615.3220 2.0 2 c'_ o-_ 1.2500 572.8860 2.0 2 c'_ op_ 1.3500 294.1008 2.0 2 c'_ s_ 1.7700 175.0035 2.0 2 c'_ s'_ 1.6110 510.2775 2.0 2 c'_ s-_ 1.6800 280.3060 2.0 2 c'_ sp_ 1.7400 215.3532 2.0 2 c'_ h_ 1.1050 340.6175 2.0 2 c'_ p_ 1.7200 241.3820 2.0 2 c'_ f_ 1.3900 217.7092 2.0 2 c'_ cl_ 1.7270 249.8588 2.0 2 c'_ br_ 1.8750 228.2808 2.0 2 c'_ si_ 1.8300 239.3552 2.0 2 c'_ i_ 2.0610 208.6024 2.0 2 cp_ cp_ 1.3900 480.0000 2.0 2 cp_ c=_ 1.5000 322.8000 2.0 3 cp_ c=_1 1.5000 322.8000 2.0 3 cp_ c=_2 1.5000 322.8000 2.0 3 cp_ c=_3 1.5000 322.8000 2.0 2 cp_ ct_ 1.4000 321.6716 2.0 2 cp_ na_ 1.4120 257.7752 2.0 2 cp_ n_ 1.4200 280.0000 2.0 2 cp_ n=_ 1.3850 316.0380 2.0 3 cp_ n=_1 1.3850 316.0380 2.0 3 cp_ n=_2 1.3850 316.0380 2.0 3 cp_ n=_3 1.3850 316.0380 2.0 2 cp_ np_ 1.3500 440.0000 2.0 2 cp_ n+_ 1.4120 251.3344 2.0 2 cp_ o_ 1.3700 384.0000 2.0 2 cp_ o'_ 1.3300 297.4852 2.0 2 cp_ op_ 1.3700 420.0000 2.0 2 cp_ s_ 1.7300 228.0000 2.0 2 cp_ s'_ 1.7200 239.8024 2.0 2 cp_ sp_ 1.7106 320.0000 2.0 2 cp_ h_ 1.0800 363.4164 2.0 2 cp_ p_ 1.7000 235.0428 2.0 2 cp_ f_ 1.3630 496.0000 2.0 2 cp_ cl_ 1.7610 314.0000 2.0 2 cp_ br_ 1.9200 223.6000 2.0 2 cp_ i_ 2.0410 217.4512 2.0 2 cp_ si_ 1.8100 225.1676 2.0 2 ci_ ci_ 1.3900 280.0000 2.0 2 ci_ ni_ 1.3800 320.0000 2.0 2 ci_ h_ 1.0800 363.4164 2.0 2 c=_ c=_ 1.3300 655.2000 2.0 3 c=_3 c=_3 1.3300 655.2000 2.0 3 c=_1 c=_3 1.3300 655.2000 2.0 3 c=_2 c=_2 1.4100 480.0000 2.0 3 c=_1 c=_2 1.4800 320.0000 2.0 3 c=_1 c=_1 1.4800 320.0000 2.0 3 c=_2 c=_3 1.4800 320.0000 2.0 2 c=_ ct_ 1.4250 337.6424 2.0 2 c=_ na_ 1.4370 273.7168 2.0 2 c=_ n_ 1.4100 279.0740 2.0 3 c=_1 ct_ 1.4250 337.6424 2.0 3 c=_1 na_ 1.4370 273.7168 2.0 3 c=_1 n_ 1.4100 279.0740 2.0 3 c=_2 ct_ 1.4250 337.6424 2.0 3 c=_2 na_ 1.4370 273.7168 2.0 3 c=_2 n_ 1.4100 279.0740 2.0 3 c=_3 ct_ 1.4250 337.6424 2.0 3 c=_3 na_ 1.4370 273.7168 2.0 3 c=_3 n_ 1.4100 279.0740 2.0 2 c=_ n=_ 1.2600 560.0000 2.0 3 c=_3 n=_3 1.2600 560.0000 2.0 3 c=_1 n=_3 1.2600 560.0000 2.0 3 c=_3 n=_1 1.2600 560.0000 2.0 3 c=_2 n=_2 1.3430 493.5268 2.0 3 c=_1 n=_2 1.4100 331.8740 2.0 3 c=_2 n=_1 1.4100 331.8740 2.0 3 c=_1 n=_1 1.4100 331.8740 2.0 3 c=_3 n=_2 1.4100 331.8740 2.0 3 c=_2 n=_3 1.4100 331.8740 2.0 2 c=_ np_ 1.4100 331.8740 2.0 2 c=_ o_ 1.3680 355.1988 2.0 2 c=_ op_ 1.3550 340.5116 2.0 2 c=_ o'_ 1.3550 312.9116 2.0 2 c=_ h_ 1.0900 361.6000 2.0 2 c=_ p_ 1.7250 250.9988 2.0 2 c=_ s_ 1.7750 254.9440 2.0 2 c=_ sp_ 1.7450 240.9880 2.0 2 c=_ s'_ 1.7450 255.7880 2.0 2 c=_ f_ 1.3950 285.1320 2.0 2 c=_ cl_ 1.7320 278.5132 2.0 2 c=_ br_ 1.8800 253.7008 2.0 2 c=_ i_ 2.0660 233.4432 2.0 2 c=_ si_ 1.8350 241.0424 2.0 3 c=_1 np_ 1.4100 331.8740 2.0 3 c=_1 o_ 1.3680 355.1988 2.0 3 c=_1 op_ 1.3550 340.5116 2.0 3 c=_1 o'_ 1.3550 312.9116 2.0 3 c=_1 h_ 1.0900 361.6000 2.0 3 c=_1 p_ 1.7250 250.9988 2.0 3 c=_1 s_ 1.7750 254.9440 2.0 3 c=_1 sp_ 1.7450 240.9880 2.0 3 c=_1 s'_ 1.7450 255.7880 2.0 3 c=_1 f_ 1.3950 285.1320 2.0 3 c=_1 cl_ 1.7320 278.5132 2.0 3 c=_1 br_ 1.8800 253.7008 2.0 3 c=_1 i_ 2.0660 233.4432 2.0 3 c=_1 si_ 1.8350 241.0424 2.0 3 c=_2 np_ 1.4100 331.8740 2.0 3 c=_2 o_ 1.3680 355.1988 2.0 3 c=_2 op_ 1.3550 340.5116 2.0 3 c=_2 o'_ 1.3550 312.9116 2.0 3 c=_2 h_ 1.0900 361.6000 2.0 3 c=_2 p_ 1.7250 250.9988 2.0 3 c=_2 s_ 1.7750 254.9440 2.0 3 c=_2 sp_ 1.7450 240.9880 2.0 3 c=_2 s'_ 1.7450 255.7880 2.0 3 c=_2 f_ 1.3950 285.1320 2.0 3 c=_2 cl_ 1.7320 278.5132 2.0 3 c=_2 br_ 1.8800 253.7008 2.0 3 c=_2 i_ 2.0660 233.4432 2.0 3 c=_2 si_ 1.8350 241.0424 2.0 3 c=_3 np_ 1.4100 331.8740 2.0 3 c=_3 o_ 1.3680 355.1988 2.0 3 c=_3 op_ 1.3550 340.5116 2.0 3 c=_3 o'_ 1.3550 312.9116 2.0 3 c=_3 h_ 1.0900 361.6000 2.0 3 c=_3 p_ 1.7250 250.9988 2.0 3 c=_3 s_ 1.7750 254.9440 2.0 3 c=_3 sp_ 1.7450 240.9880 2.0 3 c=_3 s'_ 1.7450 255.7880 2.0 3 c=_3 f_ 1.3950 285.1320 2.0 3 c=_3 cl_ 1.7320 278.5132 2.0 3 c=_3 br_ 1.8800 253.7008 2.0 3 c=_3 i_ 2.0660 233.4432 2.0 3 c=_3 si_ 1.8350 241.0424 2.0 2 cr_ n=_ 1.2600 560.0000 2.0 3 cr_ n=_1 1.2600 560.0000 2.0 3 cr_ n=_2 1.2600 560.0000 2.0 3 cr_ n=_3 1.2600 560.0000 2.0 2 cr_ n_ 1.3200 388.0000 2.0 2 ct_ ct_ 1.2040 800.0000 2.0 2 ct_ nt_ 1.1580 880.0000 2.0 2 ct_ na_ 1.3820 286.8096 2.0 2 ct_ n_ 1.3550 289.4448 2.0 2 ct_ n=_ 1.3550 342.2448 2.0 3 ct_ n=_1 1.3550 342.2448 2.0 3 ct_ n=_2 1.3550 342.2448 2.0 3 ct_ n=_3 1.3550 342.2448 2.0 2 ct_ n+_ 1.3820 278.3768 2.0 2 ct_ o_ 1.3130 367.8164 2.0 2 ct_ s_ 1.7200 271.4328 2.0 2 ct_ op_ 1.3000 346.4680 2.0 2 ct_ o'_ 1.3000 318.8680 2.0 2 ct_ sp_ 1.6900 256.0344 2.0 2 ct_ s'_ 1.6900 270.8344 2.0 2 ct_ p_ 1.6700 273.4668 2.0 2 ct_ h_ 1.0530 316.9016 2.0 2 ct_ f_ 1.3400 278.3932 2.0 2 ct_ cl_ 1.6770 292.1952 2.0 2 ct_ br_ 1.8250 268.8528 2.0 2 ct_ i_ 2.0110 248.9268 2.0 2 ct_ si_ 1.7800 267.2964 2.0 2 na_ na_ 1.3940 220.8000 2.0 2 na_ n_ 1.3670 221.6968 2.0 2 na_ np_ 1.3670 274.4968 2.0 2 na_ n=_ 1.3670 274.4968 2.0 3 na_ n=_1 1.3670 274.4968 2.0 3 na_ n=_2 1.3670 274.4968 2.0 3 na_ n=_3 1.3670 274.4968 2.0 2 na_ n+_ 1.3940 211.1592 2.0 2 na_ o_ 1.3250 301.3500 2.0 2 na_ s_ 1.7320 206.9404 2.0 2 na_ op_ 1.3120 274.1760 2.0 2 na_ o'_ 1.3120 246.5760 2.0 2 na_ sp_ 1.7020 190.9752 2.0 2 na_ s'_ 1.7020 205.7752 2.0 2 na_ p_ 1.6820 210.5400 2.0 2 na_ h_ 1.0260 457.4592 2.0 2 na_ f_ 1.3520 200.9852 2.0 2 na_ cl_ 1.6890 226.4260 2.0 2 na_ br_ 1.8370 203.8340 2.0 2 na_ i_ 2.0230 184.0104 2.0 2 na_ si_ 1.7920 204.4236 2.0 2 n_ n_ 1.3400 220.0000 2.0 2 n_ np_ 1.3400 272.8000 2.0 2 n_ n=_ 1.3400 272.8000 2.0 3 n_ n=_1 1.3400 272.8000 2.0 3 n_ n=_2 1.3400 272.8000 2.0 3 n_ n=_3 1.3400 272.8000 2.0 2 n_ n+_ 1.3670 210.6360 2.0 2 n_ o_ 1.2980 301.2632 2.0 2 n_ s_ 1.7050 210.6208 2.0 2 n_ op_ 1.2850 267.1080 2.0 2 n_ o'_ 1.2850 239.5080 2.0 2 n_ sp_ 1.6750 193.4844 2.0 2 n_ s'_ 1.6750 208.2844 2.0 2 n_ p_ 1.6550 219.9524 2.0 2 n_ h_ 1.0260 483.4512 2.0 2 n_ f_ 1.3250 189.3856 2.0 2 n_ cl_ 1.6620 227.5604 2.0 2 n_ br_ 1.8100 206.3980 2.0 2 n_ i_ 1.9960 186.6972 2.0 2 n_ si_ 1.7650 216.8064 2.0 2 np_ np_ 1.3400 408.0000 2.0 2 np_ n=_ 1.3400 325.6000 2.0 3 np_ n=_1 1.3400 325.6000 2.0 3 np_ n=_2 1.3400 325.6000 2.0 3 np_ n=_3 1.3400 325.6000 2.0 2 np_ n+_ 1.3670 263.4360 2.0 2 np_ o_ 1.2980 354.0632 2.0 2 np_ o'_ 1.2850 292.3080 2.0 2 np_ op_ 1.2850 319.9080 2.0 2 np_ s_ 1.7050 263.4208 2.0 2 np_ s'_ 1.6750 261.0844 2.0 2 np_ sp_ 1.6750 246.2844 2.0 2 np_ p_ 1.6550 272.7524 2.0 2 np_ h_ 1.0260 483.4512 2.0 2 np_ f_ 1.3250 242.1856 2.0 2 np_ cl_ 1.6620 280.3604 2.0 2 np_ br_ 1.8100 259.1980 2.0 2 np_ i_ 1.9960 239.4972 2.0 2 np_ si_ 1.7650 269.6064 2.0 2 n=_ n=_ 1.2100 651.2000 2.0 3 n=_3 n=_3 1.2100 651.2000 2.0 3 n=_1 n=_3 1.2100 651.2000 2.0 3 n=_2 n=_2 1.2760 488.0000 2.0 3 n=_1 n=_2 1.3400 325.6000 2.0 3 n=_1 n=_1 1.3400 325.6000 2.0 2 n=_2 n=_3 1.3400 325.6000 2.0 2 n=_ n+_ 1.3670 263.4360 2.0 2 n=_ o_ 1.2980 354.0632 2.0 3 n=_1 n+_ 1.3670 263.4360 2.0 3 n=_1 o_ 1.2980 354.0632 2.0 3 n=_2 n+_ 1.3670 263.4360 2.0 3 n=_2 o_ 1.2980 354.0632 2.0 3 n=_3 n+_ 1.3670 263.4360 2.0 3 n=_3 o_ 1.2980 354.0632 2.0 2 n=_ o'_ 1.1600 575.8720 2.0 3 n=_1 o'_ 1.2850 292.3080 2.0 3 n=_2 o'_ 1.2225 434.0900 2.0 3 n=_3 o'_ 1.1600 575.8720 2.0 2 n=_ op_ 1.2850 319.9080 2.0 3 n=_1 op_ 1.2850 319.9080 2.0 3 n=_2 op_ 1.2850 319.9080 2.0 3 n=_3 op_ 1.2850 319.9080 2.0 2 n=_ s_ 1.7050 263.4208 2.0 3 n=_1 s_ 1.7050 263.4208 2.0 3 n=_2 s_ 1.7050 263.4208 2.0 2 n=_3 s_ 1.7050 263.4208 2.0 2 n=_ sp_ 1.6750 246.2844 2.0 3 n=_1 sp_ 1.6750 246.2844 2.0 3 n=_2 sp_ 1.6750 246.2844 2.0 2 n=_3 sp_ 1.6750 246.2844 2.0 2 n=_ s'_ 1.5900 489.2400 2.0 3 n=_1 s'_ 1.6750 261.0844 2.0 3 n=_2 s'_ 1.6325 375.1624 2.0 3 n=_3 s'_ 1.5900 489.2400 2.0 2 n=_ p_ 1.6550 272.7524 2.0 2 n=_ h_ 1.0380 551.2061 2.0 2 n=_ f_ 1.3250 242.1856 2.0 2 n=_ cl_ 1.6620 280.3604 2.0 2 n=_ br_ 1.8100 259.1980 2.0 2 n=_ i_ 1.9960 239.4972 2.0 2 n=_ si_ 1.7650 269.6064 2.0 3 n=_1 p_ 1.6550 272.7524 2.0 3 n=_1 h_ 1.0380 551.2061 2.0 3 n=_1 f_ 1.3250 242.1856 2.0 3 n=_1 cl_ 1.6620 280.3604 2.0 3 n=_1 br_ 1.8100 259.1980 2.0 3 n=_1 i_ 1.9960 239.4972 2.0 3 n=_1 si_ 1.7650 269.6064 2.0 3 n=_2 p_ 1.6550 272.7524 2.0 3 n=_2 h_ 1.0380 551.2061 2.0 3 n=_2 f_ 1.3250 242.1856 2.0 3 n=_2 cl_ 1.6620 280.3604 2.0 3 n=_2 br_ 1.8100 259.1980 2.0 3 n=_2 i_ 1.9960 239.4972 2.0 3 n=_2 si_ 1.7650 269.6064 2.0 3 n=_3 p_ 1.6550 272.7524 2.0 3 n=_3 h_ 1.0380 551.2061 2.0 3 n=_3 f_ 1.3250 242.1856 2.0 3 n=_3 cl_ 1.6620 280.3604 2.0 3 n=_3 br_ 1.8100 259.1980 2.0 3 n=_3 i_ 1.9960 239.4972 2.0 3 n=_3 si_ 1.7650 269.6064 2.0 2 n+_ n+_ 1.3940 193.5604 2.0 2 n+_ o_ 1.3250 291.0020 2.0 2 n+_ s_ 1.7320 200.1168 2.0 2 n+_ op_ 1.3120 261.7060 2.0 2 n+_ o'_ 1.3120 234.1060 2.0 2 n+_ sp_ 1.7020 183.2952 2.0 2 n+_ s'_ 1.7020 198.0952 2.0 2 n+_ p_ 1.6820 209.1536 2.0 2 n+_ h_ 1.0650 461.1848 2.0 2 n+_ f_ 1.3520 178.0372 2.0 2 n+_ cl_ 1.6890 217.7248 2.0 2 n+_ br_ 1.8370 196.5940 2.0 2 n+_ i_ 2.0230 177.2764 2.0 2 n+_ si_ 1.7920 206.9412 2.0 2 nz_ nz_ 1.0976 1632.4955 2.0 2 nt_ nt_ 1.0976 1632.4955 2.0 2 o_ o_ 1.2080 833.6868 2.0 2 o_ s_ 1.6930 288.0848 2.0 2 o_ op_ 1.2430 350.7720 2.0 2 o_ o'_ 1.2430 323.1720 2.0 2 o_ sp_ 1.6330 271.9584 2.0 2 o_ s'_ 1.6330 286.7584 2.0 2 o_ p_ 1.6100 245.2000 2.0 2 o_ si_ 1.6650 392.8000 2.0 2 o_ h_ 0.9600 493.8480 2.0 2 o_ f_ 1.4180 224.0000 2.0 2 o_ cl_ 1.6500 307.0632 2.0 2 o_ br_ 1.7980 284.7988 2.0 2 o_ i_ 1.9840 264.9868 2.0 2 o'_ o'_ 1.1100 484.8000 2.0 2 o'_ op_ 1.2300 272.4000 2.0 2 o'_ s_ 1.5900 360.4188 2.0 2 o'_ sp_ 1.5600 341.2736 2.0 2 o'_ s'_ 1.5400 421.5188 2.0 2 o'_ p_ 1.4800 524.0000 2.0 2 o'_ h_ 0.9830 458.4610 2.0 2 o'_ f_ 1.2700 204.0505 2.0 2 o'_ cl_ 1.6070 251.7939 2.0 2 o'_ br_ 1.7550 233.2954 2.0 2 o'_ i_ 1.9410 213.2317 2.0 2 o'_ si_ 1.6500 454.7464 2.0 2 op_ op_ 1.2300 300.0000 2.0 2 op_ s_ 1.6800 266.7748 2.0 2 op_ sp_ 1.6500 247.8440 2.0 2 op_ s'_ 1.6200 262.9744 2.0 2 op_ p_ 1.6300 286.0904 2.0 2 op_ h_ 0.9830 486.0610 2.0 2 op_ f_ 1.2700 231.6505 2.0 2 op_ cl_ 1.6070 279.3939 2.0 2 op_ br_ 1.7550 260.8954 2.0 2 op_ i_ 1.9410 240.8317 2.0 2 op_ si 1.5870 292.2400 2.0 2 o-_ p_ 1.4800 428.0000 2.0 2 s_ s_ 2.0547 180.0000 2.0 2 s_ sp_ 2.0400 175.1260 2.0 2 s_ s'_ 2.0400 189.9260 2.0 2 s_ p_ 2.0200 186.8792 2.0 2 s_ h_ 1.3300 274.1288 2.0 2 s_ f_ 1.6900 204.8184 2.0 2 s_ cl_ 2.0270 212.0812 2.0 2 s_ br_ 2.1750 187.8836 2.0 2 s_ i_ 2.3610 167.7624 2.0 2 s_ si_ 2.1300 177.2928 2.0 2 s'_ s'_ 1.9700 320.0000 2.0 2 s'_ p_ 1.9700 255.2524 2.0 2 s'_ h_ 1.3730 316.8138 2.0 2 s'_ f_ 1.6600 195.3021 2.0 2 s'_ cl_ 1.9970 211.1368 2.0 2 s'_ br_ 2.1450 187.6017 2.0 2 s'_ i_ 2.3310 167.6272 2.0 2 s'_ si_ 2.0800 247.5744 2.0 2 s-_ p_ 1.9800 210.9800 2.0 2 sp_ sp_ 2.0100 160.0000 2.0 2 sp_ s'_ 1.9900 240.0000 2.0 2 sp_ p_ 1.9900 175.1796 2.0 2 sp_ h_ 1.3730 236.5449 2.0 2 sp_ f_ 1.6600 180.5021 2.0 2 sp_ cl_ 1.9970 196.3368 2.0 2 sp_ br_ 2.1450 172.8017 2.0 2 sp_ i_ 2.3310 152.8272 2.0 2 sp_ si_ 2.1000 167.4260 2.0 2 p_ p_ 1.9700 176.0000 2.0 2 p_ h_ 1.4300 224.0000 2.0 2 p_ f_ 1.5400 230.3664 2.0 2 p_ cl_ 2.0430 208.8228 2.0 2 p_ br_ 2.1800 183.1472 2.0 2 p_ i_ 2.3110 162.7080 2.0 2 p_ si_ 1.9170 168.2072 2.0 2 h_ h_ 0.7461 398.7301 2.0 2 h_ f_ 1.0230 520.7304 2.0 2 h_ cl_ 1.3600 345.9024 2.0 2 h_ br_ 1.5080 314.1728 2.0 2 h_ i_ 1.6940 292.0432 2.0 2 h_ si_ 1.4630 288.3168 2.0 2 d_ d_ 0.7416 398.2392 2.0 2 f_ f_ 1.4170 259.0683 2.0 2 f_ cl_ 1.6470 207.1180 2.0 2 f_ br_ 1.7950 193.5000 2.0 2 f_ i_ 1.9810 174.1664 2.0 2 f_ si_ 1.5870 297.3400 2.0 2 cl_ cl_ 1.9880 236.5339 2.0 2 cl_ br_ 2.1320 209.1876 2.0 2 cl_ i_ 2.3180 189.3396 2.0 2 cl_ si_ 2.0870 207.9748 2.0 2 br_ br_ 2.2900 175.6329 2.0 2 br_ i_ 2.4660 165.6156 2.0 2 br_ si_ 2.2350 180.2320 2.0 2 i_ i_ 2.6620 123.2110 2.0 2 i_ si_ 2.4210 158.9664 2.0 2 si_ si_ 2.1900 144.0000 #quadratic_angle cff91_auto > E = K2 * (Theta - Theta0)^2 !Ver Ref I J K Theta0 K2 !---- --- ---- ---- ---- -------- ------- 2.0 2 c3m_ c3m_ c3m_ 60.0000 46.0000 2.0 2 c3m_ c3m_ *7 109.5000 46.0000 2.0 2 c4m_ c3m_ *7 109.5000 46.0000 2.0 2 c_ c3m_ *7 109.5000 46.0000 2.0 2 n_ c3m_ *6 109.5000 50.0000 2.0 2 n3m_ c3m_ *6 109.5000 50.0000 2.0 2 n4m_ c3m_ *6 109.5000 50.0000 2.0 2 n3m_ c3m_ c3m_ 60.0000 50.0000 2.0 2 n3m_ c3m_ n3m_ 60.0000 50.0000 2.0 2 n_ c3m_ c_ 112.0000 50.0000 2.0 2 n_ c3m_ c3m_ 112.0000 50.0000 2.0 2 n_ c3m_ c4m_ 112.0000 50.0000 2.0 2 o_ c3m_ *5 109.5000 70.0000 2.0 2 o'_ c3m_ *5 109.5000 70.0000 2.0 2 o3e_ c3m_ *5 109.5000 70.0000 2.0 2 o3e_ c3m_ c3m_ 60.0000 70.0000 2.0 2 o4e_ c3m_ *5 109.5000 70.0000 2.0 2 s_ c3m_ *4 109.5000 62.0000 2.0 2 s'_ c3m_ *4 109.5000 62.0000 2.0 2 s3e_ c3m_ *4 109.5000 62.0000 2.0 2 s3e_ c3m_ c3m_ 60.0000 62.0000 2.0 2 s3e_ c3m_ s3e_ 60.0000 62.0000 2.0 2 s4e_ c3m_ *4 109.5000 62.0000 2.0 2 h_ c3m_ *2 109.5000 44.0000 2.0 2 f_ c3m_ *3 107.8000 95.0000 2.0 2 f_ c3m_ h_ 107.1000 62.0000 2.0 2 si_ c3m_ *1 112.3000 34.6000 2.0 2 * c3m_ * 109.5000 60.0000 2.0 2 c4m_ c4m_ c4m_ 95.0000 46.0000 2.0 2 c4m_ c4m_ n4m_ 88.3400 50.0000 2.0 2 c4m_ c4m_ o4e_ 91.8400 70.0000 2.0 2 c4m_ c4m_ s4e_ 94.5900 62.0000 2.0 2 c3m_ c4m_ *7 109.5000 46.0000 2.0 2 c4m_ c4m_ *7 109.5000 46.0000 2.0 2 c4m_ c4m_ o_ 121.0000 46.0000 2.0 2 c_ c4m_ *7 109.5000 46.0000 2.0 2 n_ c4m_ *6 109.5000 50.0000 2.0 2 n3m_ c4m_ *6 109.5000 50.0000 2.0 2 n4m_ c4m_ *6 109.5000 50.0000 2.0 2 n4m_ c4m_ n4m_ 88.4000 50.0000 2.0 2 n4m_ c4m_ o4m_ 90.0000 70.0000 2.0 2 n4m_ c4m_ s4m_ 89.0000 62.0000 2.0 2 n_ c4m_ c_ 112.0000 50.0000 2.0 2 n_ c4m_ c3m_ 112.0000 50.0000 2.0 2 n_ c4m_ c4m_ 112.0000 50.0000 2.0 2 o_ c4m_ *5 109.5000 70.0000 2.0 2 o'_ c4m_ *5 109.5000 70.0000 2.0 2 o3e_ c4m_ *5 109.5000 70.0000 2.0 2 o4e_ c4m_ *5 109.5000 70.0000 2.0 2 o4e_ c4m_ o4e_ 90.0000 70.0000 2.0 2 o4e_ c4m_ s4e_ 89.0000 70.0000 2.0 2 s_ c4m_ *4 109.5000 62.0000 2.0 2 s'_ c4m_ *4 109.5000 62.0000 2.0 2 s3e_ c4m_ *4 109.5000 62.0000 2.0 2 s4e_ c4m_ s4e_ 91.0000 62.0000 2.0 2 s4e_ c4m_ *4 109.5000 62.0000 2.0 2 h_ c4m_ *2 109.5000 44.0000 2.0 2 f_ c4m_ *3 107.8000 95.0000 2.0 2 f_ c4m_ h_ 107.1000 62.0000 2.0 2 si_ c4m_ *1 112.3000 34.6000 2.0 2 * c4m_ * 109.5000 60.0000 2.0 2 c3m_ c_ *7 109.5000 46.0000 2.0 2 c4m_ c_ *7 109.5000 46.0000 2.0 2 n3m_ c_ *6 109.5000 50.0000 2.0 2 n4m_ c_ *6 109.5000 50.0000 2.0 2 n3m_ c_ c_ 114.0000 50.0000 2.0 2 n4m_ c_ c_ 114.0000 50.0000 2.0 2 n_ c_ c3m_ 114.0000 50.0000 2.0 2 n_ c_ c4m_ 114.0000 50.0000 2.0 2 s3m_ c_ *4 109.5000 62.0000 2.0 2 s4m_ c_ *4 109.5000 62.0000 2.0 2 c3m_ c'_ *9 120.0000 40.0000 2.0 2 c4m_ c'_ *9 120.0000 40.0000 2.0 2 n3m_ c'_ *8 120.0000 53.5000 2.0 2 n4m_ c'_ *8 120.0000 53.5000 2.0 2 s3e_ c'_ *5 120.0000 40.0000 2.0 2 s4e_ c'_ *5 120.0000 40.0000 2.0 2 n3m_ c'_ c_ 114.0000 82.0000 2.0 2 n4m_ c'_ c_ 114.0000 82.0000 2.0 2 o'_ c'_ n3m_ 125.0000 145.0000 2.0 2 o'_ c'_ n4m_ 123.0000 145.0000 2.0 2 c3m_ cp_ *7 120.0000 80.0000 2.0 2 c4m_ cp_ *7 120.0000 80.0000 2.0 2 n3m_ cp_ *6 120.0000 102.0000 2.0 2 n4m_ cp_ *6 120.0000 102.0000 2.0 2 s3e_ cp_ *4 120.0000 89.0000 2.0 2 s4e_ cp_ *4 120.0000 89.0000 2.0 2 c3m_ c=_ *7 120.0000 36.2000 2.0 2 c4m_ c=_ *7 120.0000 36.2000 2.0 2 n3m_ c=_ *6 120.0000 90.0000 2.0 2 n4m_ c=_ *6 120.0000 90.0000 2.0 2 s3e_ c=_ *4 120.0000 40.0000 2.0 2 s4e_ c=_ *4 120.0000 40.0000 2.0 2 c3m_ na_ *9 109.0000 80.0000 2.0 2 c4m_ na_ *9 109.0000 80.0000 2.0 2 n3m_ na_ *8 109.0000 80.0000 2.0 2 n4m_ na_ *8 109.0000 80.0000 2.0 2 s3e_ na_ *5 109.0000 80.0000 2.0 2 s4e_ na_ *5 109.0000 80.0000 2.0 2 c_ n3m_ *9 114.0000 80.0000 2.0 2 c_ n3m_ c3m_ 113.0000 80.0000 2.0 2 c3m_ n3m_ c3m_ 60.0000 80.0000 2.0 2 n_ n3m_ *8 109.0000 80.0000 2.0 2 n3m_ n3m_ *8 109.0000 80.0000 2.0 2 n4m_ n3m_ *8 109.0000 80.0000 2.0 2 o_ n3m_ *7 109.0000 80.0000 2.0 2 o'_ n3m_ *6 114.0000 80.0000 2.0 2 s_ n3m_ *5 109.0000 80.0000 2.0 2 s3e_ n3m_ *5 109.0000 80.0000 2.0 2 s4e_ n3m_ *5 109.0000 80.0000 2.0 2 s'_ n3m_ *4 114.0000 80.0000 2.0 2 h_ n3m_ *3 110.0000 41.6000 2.0 2 h_ n3m_ c3m_ 110.0000 41.6000 2.0 2 f_ n3m_ *2 109.0000 80.0000 2.0 2 si_ n3m_ *1 109.0000 41.6000 2.0 2 * n3m_ * 109.0000 80.0000 2.0 2 c_ n4m_ *9 110.0000 80.0000 2.0 2 c4m_ n4m_ c4m_ 91.3800 80.0000 2.0 2 n_ n4m_ *8 109.0000 80.0000 2.0 2 n3m_ n4m_ *8 109.0000 80.0000 2.0 2 n4m_ n4m_ *8 109.0000 80.0000 2.0 2 o_ n4m_ *7 109.0000 80.0000 2.0 2 o'_ n4m_ *6 114.0000 80.0000 2.0 2 s_ n4m_ *5 109.0000 80.0000 2.0 2 s3e_ n4m_ *5 109.0000 80.0000 2.0 2 s4e_ n4m_ *5 109.0000 80.0000 2.0 2 s'_ n4m_ *4 114.0000 80.0000 2.0 2 h_ n4m_ *3 110.0000 41.6000 2.0 2 h_ n4m_ c4m_ 110.0000 41.6000 2.0 2 f_ n4m_ *2 109.0000 80.0000 2.0 2 si_ n4m_ *1 109.0000 41.6000 2.0 2 * n4m_ * 109.0000 80.0000 2.0 2 c3m_ n_ *9 120.0000 50.0000 2.0 2 c4m_ n_ *9 120.0000 50.0000 2.0 2 s3e_ n_ *5 120.0000 50.0000 2.0 2 s4e_ n_ *5 120.0000 50.0000 2.0 2 c3m_ np_ *7 120.0000 75.0000 2.0 2 c4m_ np_ *7 120.0000 75.0000 2.0 2 s3e_ np_ *4 120.0000 75.0000 2.0 2 s4e_ np_ *4 120.0000 75.0000 2.0 2 c3m_ o_ *7 109.5000 60.0000 2.0 2 c4m_ o_ *7 109.5000 60.0000 2.0 2 c3m_ o3e_ c3m_ 58.9580 60.0000 2.0 2 c4m_ o4e_ c4m_ 91.7370 60.0000 2.0 2 n3m_ o_ *6 120.0000 72.0000 2.0 2 n4m_ o_ *6 120.0010 72.0000 2.0 2 s3e_ o_ *4 109.5000 60.0000 2.0 2 s4e_ o_ *4 109.5000 60.0000 2.0 2 * op_ * 108.0000 75.0000 2.0 2 si_ op_ *1 106.0000 27.5000 2.0 2 c3m_ s_ *7 99.0000 58.0000 2.0 2 c4m_ s_ *7 99.0000 58.0000 2.0 2 n3m_ s_ *6 113.1000 42.3000 2.0 2 n4m_ s_ *6 113.1000 42.3000 2.0 2 s3e_ s_ *4 103.5000 75.0000 2.0 2 s4e_ s_ *4 103.5000 75.0000 2.0 2 c3m_ s3e_ c3m_ 44.5000 58.0000 2.0 2 c3m_ s3e_ *7 99.0000 58.0000 2.0 2 c4m_ s3e_ *7 99.0000 58.0000 2.0 2 c_ s3e_ *7 99.0000 58.0000 2.0 2 n_ s3e_ *6 113.1000 42.3000 2.0 2 n3m_ s3e_ *6 113.1000 42.3000 2.0 2 n4m_ s3e_ *6 113.1000 42.3000 2.0 2 o_ s3e_ *5 113.1000 42.3000 2.0 2 o'_ s3e_ *5 113.1000 42.3000 2.0 2 s3e_ s3e_ *4 103.5000 75.0000 2.0 2 s4e_ s3e_ *4 103.5000 75.0000 2.0 2 s'_ s3e_ *4 109.5000 75.0000 2.0 2 s_ s3e_ *4 109.5000 75.0000 2.0 2 h_ s3e_ *2 112.0000 31.8000 2.0 2 f_ s3e_ *3 109.5000 75.0000 2.0 2 si_ s3e_ *1 109.5000 48.0000 2.0 2 * s3e_ * 109.5000 75.0000 2.0 2 c4m_ s4e_ c4m_ 85.9200 58.0000 2.0 2 c3m_ s4e_ *7 99.0000 58.0000 2.0 2 c4m_ s4e_ *7 99.0000 58.0000 2.0 2 c_ s4e_ *7 99.0000 58.0000 2.0 2 n_ s4e_ *6 113.1000 42.3000 2.0 2 n3m_ s4e_ *6 113.1000 42.3000 2.0 2 n4m_ s4e_ *6 113.1000 42.3000 2.0 2 o_ s4e_ *5 113.1000 42.3000 2.0 2 o'_ s4e_ *5 113.1000 42.3000 2.0 2 s3e_ s4e_ *4 103.5000 75.0000 2.0 2 s4e_ s4e_ *4 103.5000 75.0000 2.0 2 s'_ s4e_ *4 109.5000 75.0000 2.0 2 s_ s4e_ *4 109.5000 75.0000 2.0 2 h_ s4e_ *2 112.0000 31.8000 2.0 2 f_ s4e_ *3 109.5000 75.0000 2.0 2 si_ s4e_ *1 109.5000 48.0000 2.0 2 * s4e_ * 109.5000 75.0000 2.0 2 c3m_ sp_ *7 92.5670 126.5060 2.0 2 c4m_ sp_ *7 92.5670 126.5060 2.0 2 c3m_ p_ *9 109.5000 45.0000 2.0 2 c4m_ p_ *9 109.5000 45.0000 2.0 2 c3m_ si_ *7 113.5000 44.4000 2.0 2 c4m_ si_ *7 113.5000 44.4000 2.0 2 c_ c_ *7 109.5000 46.0000 2.0 2 n_ c_ *6 109.5000 50.0000 2.0 2 n_ c_ c_ 114.0000 50.0000 2.0 2 o_ c_ *5 109.5000 70.0000 2.0 2 s_ c_ *4 109.5000 62.0000 2.0 2 s'_ c_ *4 109.5000 62.0000 2.0 2 c_ c_ o_ 110.5000 46.0000 2.0 2 c_ c_ s_ 115.0000 46.0000 2.0 2 h_ c_ *2 109.5000 44.0000 2.0 2 f_ c_ *3 107.8000 95.0000 2.0 2 f_ c_ h_ 107.1000 62.0000 2.0 2 si_ c_ *1 112.3000 34.6000 2.0 2 * c_ * 109.5000 60.0000 2.0 2 c_ c'_ c_ 115.0000 40.0000 2.0 2 c_ c'_ *9 120.0000 40.0000 2.0 2 n_ c'_ *8 120.0000 53.5000 2.0 2 o_ c'_ *7 110.0000 122.0000 2.0 2 o'_ c'_ *6 120.0000 68.0000 2.0 2 s_ c'_ *5 120.0000 40.0000 2.0 2 s'_ c'_ *4 123.0000 80.0000 2.0 2 h_ c'_ *2 110.0000 55.0000 2.0 2 n_ c'_ n_ 120.0000 102.0000 2.0 2 n_ c'_ c_ 114.0000 82.0000 2.0 2 o'_ c'_ o_ 123.0000 145.0000 2.0 2 o'_ c'_ h_ 120.0000 55.0000 2.0 2 o'_ c'_ n_ 123.0000 145.0000 2.0 2 h_ c'_ h_ 117.0200 26.3900 2.0 2 f_ c'_ *3 120.0000 99.0000 2.0 2 si_ c'_ *1 120.0000 34.6000 2.0 2 * c'_ * 120.0000 65.0000 2.0 2 c_ cp_ *7 120.0000 80.0000 2.0 2 n_ cp_ *6 120.0000 102.0000 2.0 2 o_ cp_ *5 120.0000 60.0000 2.0 2 o'_ cp_ *5 120.0000 60.0000 2.0 2 s_ cp_ *4 120.0000 89.0000 2.0 2 s_ cp_ c_ 114.0000 89.0000 2.0 2 s'_ cp_ *4 120.0000 60.0000 2.0 2 h_ cp_ *2 120.0000 37.0000 2.0 2 f_ cp_ *3 120.0000 99.0000 2.0 2 si_ cp_ *1 120.0000 34.6000 2.0 2 * cp_ * 120.0000 65.0000 2.0 2 c_ c=_ *7 120.0000 36.2000 2.0 2 n_ c=_ *6 120.0000 90.0000 2.0 2 o_ c=_ *5 120.0000 68.0000 2.0 2 o'_ c=_ *5 120.0000 68.0000 2.0 2 s'_ c=_ *4 120.0000 40.0000 2.0 2 s_ c=_ *4 120.0000 40.0000 2.0 2 h_ c=_ *2 120.0000 37.5000 2.0 2 f_ c=_ *3 120.0000 96.0000 2.0 2 si_ c=_ *1 120.0000 34.6000 2.0 2 * c=_ * 120.0000 60.0000 2.0 2 * ct_ * 180.0000 200.0000 2.0 2 c_ na_ *9 109.0000 80.0000 2.0 2 n_ na_ *8 109.0000 80.0000 2.0 2 o_ na_ *7 109.0000 80.0000 2.0 2 o'_ na_ *6 114.0000 80.0000 2.0 2 s_ na_ *5 109.0000 80.0000 2.0 2 s'_ na_ *4 114.0000 80.0000 2.0 2 f_ na_ *2 109.0000 80.0000 2.0 2 h_ na_ *3 110.0000 41.6000 2.0 2 si_ na_ *1 109.0000 41.6000 2.0 2 * na_ * 109.0000 80.0000 2.0 2 c_ n_ *9 120.0000 50.0000 2.0 2 n_ n_ *8 120.0000 50.0000 2.0 2 o_ n_ *7 120.0000 50.0000 2.0 2 o'_ n_ *6 120.0000 80.0000 2.0 2 s_ n_ *5 120.0000 50.0000 2.0 2 s'_ n_ *4 120.0000 70.0000 2.0 2 f_ n_ *2 120.0000 50.0000 2.0 2 h_ n_ *3 122.0000 35.0000 2.0 2 si_ n_ *1 120.0000 35.0000 2.0 2 * n_ * 120.0000 50.0000 2.0 2 c_ np_ *7 120.0000 75.0000 2.0 2 n_ np_ *6 120.0000 75.0000 2.0 2 o_ np_ *5 120.0000 75.0000 2.0 2 o'_ np_ *5 120.0000 75.0000 2.0 2 s_ np_ *4 120.0000 75.0000 2.0 2 s'_ np_ *4 120.0000 75.0000 2.0 2 f_ np_ *2 120.0000 75.0000 2.0 2 h_ np_ *3 120.0000 27.5000 2.0 2 si_ np_ *1 120.0000 27.5000 2.0 2 * np_ * 120.0000 75.0000 2.0 2 * nt_ * 180.0 50.0 2.0 2 c_ o_ *7 109.5000 60.0000 2.0 2 n_ o_ *6 120.0000 72.0000 2.0 2 o_ o_ *5 109.5000 60.0000 2.0 2 o'_ o_ *5 109.5000 60.0000 2.0 2 s_ o_ *4 109.5000 60.0000 2.0 2 s'_ o_ *4 109.5000 60.0000 2.0 2 h_ o_ *2 109.0000 58.5000 2.0 2 h_ o*_ h_ 104.5000 50.0000 2.0 2 f_ o_ *3 109.5000 60.0000 2.0 2 si_ o_ *1 124.1000 56.4000 2.0 2 si_ o_ si 149.8000 31.1000 2.0 2 * o_ * 109.5000 60.0000 2.0 2 c_ s_ *7 102.0000 58.0000 2.0 2 n_ s_ *6 113.1000 42.3000 2.0 2 o_ s_ *5 113.1000 42.3000 2.0 2 o'_ s_ *5 113.1000 42.3000 2.0 2 s_ s_ *4 103.5000 75.0000 2.0 2 s'_ s_ *4 109.5000 75.0000 2.0 2 h_ s_ *2 112.0000 31.8000 2.0 2 f_ s_ *3 109.5000 75.0000 2.0 2 si_ s_ *1 109.5000 48.0000 2.0 2 * s_ * 109.5000 50.0000 2.0 2 c_ sp_ *7 92.5670 126.5060 2.0 2 n_ sp_ *6 92.5670 126.5060 2.0 2 o_ sp_ *5 92.5670 126.5060 2.0 2 o'_ sp_ *5 92.5670 126.5060 2.0 2 s_ sp_ *4 92.5670 126.5060 2.0 2 s'_ sp_ *4 92.5670 126.5060 2.0 2 h_ sp_ *2 96.0000 48.0000 2.0 2 f_ sp_ *3 92.5670 126.5060 2.0 2 si_ sp_ *1 96.0000 48.0000 2.0 2 * sp_ * 92.5670 120.0000 2.0 2 c_ p_ *9 109.5000 45.0000 2.0 2 n_ p_ *8 109.5000 45.0000 2.0 2 o_ p_ *7 109.5000 45.0000 2.0 2 o'_ p_ *6 120.0000 110.0000 2.0 2 s_ p_ *5 109.5000 45.0000 2.0 2 s'_ p_ *4 120.0000 100.0000 2.0 2 h_ p_ *2 109.5000 45.0000 2.0 2 f_ p_ *3 109.5000 45.0000 2.0 2 si_ p_ *1 109.5000 30.0000 2.0 2 * p_ * 109.5000 45.0000 2.0 2 c_ si_ *7 113.5000 44.4000 2.0 2 n_ si_ *6 113.5000 44.4000 2.0 2 o_ si_ *5 113.1000 42.3000 2.0 2 s_ si_ *4 113.1000 42.3000 2.0 2 h_ si_ *2 112.0000 31.8000 2.0 2 f_ si_ *3 117.3000 44.1000 2.0 2 si_ si_ *1 113.4000 33.3000 2.0 2 * si_ * 113.5000 44.4000 #torsion_1 cff91_auto > E = Kphi * [ 1 + cos(n*Phi - Phi0) ] !Ver Ref I J K L Kphi n Phi0 !---- --- ---- ---- ---- ---- ------- ------ ------- 2.0 2 * c_ n3n_ * 0.0500 3 0. 2.0 2 * c'_ n3n_ * 0.7000 2 180. 2.0 2 * cp_ n3n_ * 0.5000 2 180. 2.0 2 * c=_ n3n_ * 0.5000 2 180. 2.0 3 * c=_1 n3n_ * 0.7000 2 180. 2.0 3 * c=_2 n3n_ * 0.7000 2 180. 2.0 3 * c=_3 n3n_ * 0.7000 2 180. 2.0 2 * ct_ n3n_ * 0.0000 0 0. 2.0 2 * na_ n3n_ * 0.0000 0 0. 2.0 2 * n_ n3n_ * 0.0500 2 180. 2.0 2 * n3n_ n3n_ * 0.0500 2 180. 2.0 2 * np_ n3n_ * 0.0500 2 180. 2.0 2 * n=_ n3n_ * 0.0500 2 180. 2.0 3 * n=_1 n3n_ * 0.0500 2 180. 2.0 3 * n=_2 n3n_ * 0.0500 2 180. 2.0 3 * n=_3 n3n_ * 0.0500 2 180. 2.0 2 * o_ n3n_ * 0.3000 3 0. 2.0 2 * s_ n3n_ * 0.3000 2 0. 2.0 2 * si_ n3n_ * 0.0500 3 0. 2.0 2 * c_ c_ * 0.1580 3 0. 2.0 2 * c_ c'_ * 0.0000 0 0. 2.0 2 * c_ cp_ * 0.0000 0 0. 2.0 2 * c_ c=_ * 0.2110 3 0. 2.0 3 * c_ c=_1 * 0.2110 3 0. 2.0 3 * c_ c=_2 * 0.2110 3 0. 2.0 3 * c_ c=_3 * 0.2110 3 0. 2.0 2 * c_ ct_ * 0.0000 0 0. 2.0 2 * c_ na_ * 0.0500 3 0. 2.0 2 * c_ n_ * 0.0000 0 0. 2.0 2 * c_ np_ * 0.0000 0 0. 2.0 2 * c_ n=_ * 0.0000 0 0. 2.0 3 * c_ n=_1 * 0.0000 0 0. 2.0 3 * c_ n=_2 * 0.0000 0 0. 2.0 3 * c_ n=_3 * 0.0000 0 0. 2.0 2 * c_ o_ * 0.1300 3 0. 2.0 2 * c_ s_ * 0.1367 3 0. 2.0 2 * c_ p_ * 0.0000 0 0. 2.0 2 * c_ si_ * 0.1111 3 0. 2.0 2 * c'_ c'_ * 0.4500 2 180. 2.0 2 * c'_ cp_ * 2.5000 2 180. 2.0 2 * c'_ c=_ * 0.4500 2 180. 2.0 3 * c'_ c=_1 * 0.4500 2 180. 2.0 3 * c'_ c=_2 * 0.4500 2 180. 2.0 3 * c'_ c=_3 * 0.4500 2 180. 2.0 2 * c'_ ct_ * 0.0000 0 0. 2.0 2 * c'_ n_ * 3.2000 2 180. 2.0 2 * c'_ n_ h_ 1.2000 2 180. 2.0 2 * c'_ n=_ * 0.9000 2 180. 2.0 3 * c'_ n=_1 * 0.9000 2 180. 2.0 3 * c'_ n=_2 * 0.9000 2 180. 2.0 3 * c'_ n=_3 * 0.9000 2 180. 2.0 2 * c'_ np_ * 5.0000 2 180. 2.0 2 * c'_ np_ h 1.0000 2 180. 2.0 2 * c'_ o_ * 2.2500 2 180. 2.0 2 * c'_ op_ * 2.2500 2 180. 2.0 2 * c'_ s_ * 1.5000 2 180. 2.0 2 * c'_ sp_ * 1.5000 2 180. 2.0 2 * c'_ si_ * 0.0000 0 0. 2.0 2 * cp_ cp_ * 3.0000 2 180. 2.0 2 * cp_ c=_ * 0.5000 2 180. 2.0 3 * cp_ c=_1 * 0.5000 2 180. 2.0 3 * cp_ c=_2 * 0.5000 2 180. 2.0 3 * cp_ c=_3 * 0.5000 2 180. 2.0 2 * cp_ ct_ * 0.0000 0 0. 2.0 2 * cp_ na_ * 2.2500 2 180. 2.0 2 * cp_ n_ * 2.2500 2 180. 2.0 2 * cp_ np_ * 2.0000 2 180. 2.0 2 * cp_ np_ h_ 1.0000 2 180. 2.0 2 * cp_ n=_ * 1.2500 2 180. 2.0 3 * cp_ n=_1 * 1.2500 2 180. 2.0 3 * cp_ n=_2 * 1.2500 2 180. 2.0 3 * cp_ n=_3 * 1.2500 2 180. 2.0 2 * cp_ o_ * 1.8000 2 180. 2.0 2 * cp_ o_ h_ 0.7500 2 180. 2.0 2 * cp_ op_ * 6.0000 2 180. 2.0 2 * cp_ s_ * 1.5000 2 180. 2.0 2 * cp_ sp_ * 6.0000 2 180. 2.0 2 * cp_ si_ * 0.1667 3 0. 2.0 2 * cp_ p_ * 0.2500 3 0. 2.0 2 * c=_ c=_ * 4.0750 2 180. 2.0 3 * c=_3 c=_3 * 4.0750 2 180. 2.0 3 * c=_1 c=_3 * 4.0750 2 180. 2.0 3 * c=_2 c=_2 * 3.0000 2 180. 2.0 3 * c=_1 c=_1 * 0.6250 2 180. 2.0 3 * c=_1 c=_2 * 0.6250 2 180. 2.0 3 * c=_2 c=_3 * 0.6250 2 180. 2.0 2 * c=_ ct_ * 0.0000 0 0. 2.0 2 * c=_ na_ * 0.0000 0 0. 2.0 2 * c=_ n_ * 1.2500 2 180. 2.0 2 * c=_ np_ * 1.5000 2 180. 2.0 2 * c=_ np_ h_ 0.7500 2 180. 2.0 3 * c=_1 ct_ * 0.0000 0 0. 2.0 3 * c=_1 na_ * 0.0000 0 0. 2.0 3 * c=_1 n_ * 1.2500 2 180. 2.0 3 * c=_1 np_ * 1.5000 2 180. 2.0 3 * c=_1 np_ h_ 0.7500 2 180. 2.0 3 * c=_2 ct_ * 0.0000 0 0. 2.0 3 * c=_2 na_ * 0.0000 0 0. 2.0 3 * c=_2 n_ * 1.2500 2 180. 2.0 3 * c=_2 np_ * 1.5000 2 180. 2.0 3 * c=_2 np_ h_ 0.7500 2 180. 2.0 3 * c=_3 ct_ * 0.0000 0 0. 2.0 3 * c=_3 na_ * 0.0000 0 0. 2.0 3 * c=_3 n_ * 1.2500 2 180. 2.0 3 * c=_3 np_ * 1.5000 2 180. 2.0 3 * c=_3 np_ h_ 0.7500 2 180. 2.0 2 * c=_ n=_ * 8.1500 2 180. 2.0 3 * c=_3 n=_3 * 8.1500 2 180. 2.0 3 * c=_1 n=_3 * 8.1500 2 180. 2.0 3 * c=_3 n=_1 * 8.1500 2 180. 2.0 3 * c=_2 n=_2 * 2.5000 2 180. 2.0 3 * c=_1 n=_1 * 0.6250 2 180. 2.0 3 * c=_1 n=_2 * 0.6250 2 180. 2.0 3 * c=_2 n=_1 * 0.6250 2 180. 2.0 3 * c=_2 n=_3 * 0.6250 2 180. 2.0 3 * c=_3 n=_2 * 0.6250 2 180. 2.0 2 * c=_ o_ * 0.9000 2 180. 2.0 2 * c=_ op_ * 4.0000 2 180. 2.0 2 * c=_ s_ * 1.5000 2 180. 2.0 2 * c=_ sp_ * 6.0000 2 180. 2.0 2 * c=_ si_ * 0.2110 3 0. 2.0 2 * c=_ p_ * 1.2500 2 180. 2.0 3 * c=_1 o_ * 0.9000 2 180. 2.0 3 * c=_1 op_ * 4.0000 2 180. 2.0 3 * c=_1 s_ * 1.5000 2 180. 2.0 3 * c=_1 sp_ * 6.0000 2 180. 2.0 3 * c=_1 si_ * 0.2110 3 0. 2.0 3 * c=_1 p_ * 1.2500 2 180. 2.0 3 * c=_2 o_ * 0.9000 2 180. 2.0 3 * c=_2 op_ * 4.0000 2 180. 2.0 3 * c=_2 s_ * 1.5000 2 180. 2.0 3 * c=_2 sp_ * 6.0000 2 180. 2.0 3 * c=_2 si_ * 0.2110 3 0. 2.0 3 * c=_2 p_ * 1.2500 2 180. 2.0 3 * c=_3 o_ * 0.9000 2 180. 2.0 3 * c=_3 op_ * 4.0000 2 180. 2.0 3 * c=_3 s_ * 1.5000 2 180. 2.0 3 * c=_3 sp_ * 6.0000 2 180. 2.0 3 * c=_3 si_ * 0.2110 3 0. 2.0 3 * c=_3 p_ * 1.2500 2 180. 2.0 2 * c+_ n_ * 3.4000 2 180. 2.0 2 * ct_ ct_ * 0.0000 0 0. 2.0 2 * ct_ na_ * 0.0000 0 0. 2.0 2 * ct_ n_ * 0.0000 0 0. 2.0 2 * ct_ np_ * 0.0000 0 0. 2.0 2 * ct_ o_ * 0.0000 0 0. 2.0 2 * ct_ s_ * 0.0000 0 0. 2.0 2 * ct_ si_ * 0.0000 0 0. 2.0 2 * na_ na_ * 0.2500 3 0. 2.0 2 * na_ n_ * 0.0000 0 0. 2.0 2 * na_ np_ * 0.0000 0 0. 2.0 2 * na_ n=_ * 0.0000 0 0. 2.0 3 * na_ n=_1 * 0.0000 0 0. 2.0 3 * na_ n=_2 * 0.0000 0 0. 2.0 3 * na_ n=_3 * 0.0000 0 0. 2.0 2 * na_ o_ * 0.0975 3 0. 2.0 2 * na_ s_ * 0.0975 3 0. 2.0 2 * na_ si_ * 0.0667 3 0. 2.0 2 * n_ n_ * 0.3750 2 180. 2.0 2 * n_ np_ * 0.7500 2 180. 2.0 2 * n_ np_ h_ 0.3750 2 180. 2.0 2 * n_ n=_ * 0.7500 2 180. 2.0 3 * n_ n=_1 * 0.7500 2 180. 2.0 3 * n_ n=_2 * 0.7500 2 180. 2.0 3 * n_ n=_3 * 0.7500 2 180. 2.0 2 * n_ o_ * 0.5000 2 180. 2.0 2 * n_ s_ * 0.5000 2 180. 2.0 2 * n_ si_ * 0.0000 0 0. 2.0 2 * np_ n=_ * 1.5000 2 180. 2.0 3 * np_ n=_1 * 1.5000 2 180. 2.0 3 * np_ n=_2 * 1.5000 2 180. 2.0 3 * np_ n=_3 * 1.5000 2 180. 2.0 2 * np_ np_ * 11.0000 2 180. 2.0 2 * np_ o_ * 1.0000 2 180. 2.0 2 * np_ op_ * 11.0000 2 180. 2.0 2 * np_ s_ * 1.0000 2 180. 2.0 2 * np_ sp_ * 10.0000 2 180. 2.0 2 * np_ si_ * 0.2500 2 180. 2.0 2 h_ np_ n=_ * 0.7500 2 180. 2.0 3 h_ np_ n=_1 * 0.7500 2 180. 2.0 3 h_ np_ n=_2 * 0.7500 2 180. 2.0 3 h_ np_ n=_3 * 0.7500 2 180. 2.0 2 h_ np_ np_ * 5.5000 2 180. 2.0 2 h_ np_ o_ * 0.5000 2 180. 2.0 2 h_ np_ op_ * 5.50000 2 180. 2.0 2 h_ np_ s_ * 0.5000 2 180. 2.0 2 h_ np_ sp_ * 5.5000 2 180. 2.0 2 h_ np_ si_ * 0.1250 2 180. 2.0 2 * n=_ n=_ * 15.0000 2 180. 2.0 3 * n=_3 n=_3 * 15.0000 2 180. 2.0 3 * n=_1 n=_3 * 15.0000 2 180. 2.0 3 * n=_2 n=_2 * 7.5000 2 180. 2.0 3 * n=_1 n=_1 * 1.5000 2 180. 2.0 3 * n=_1 n=_2 * 1.5000 2 180. 2.0 3 * n=_2 n=_3 * 1.5000 2 180. 2.0 2 * n=_ o_ * 0.7000 2 180. 2.0 2 * n=_ s_ * 0.7000 2 180. 2.0 2 * n=_ si_ * 0.2333 2 180. 2.0 3 * n=_1 o_ * 0.7000 2 180. 2.0 3 * n=_1 s_ * 0.7000 2 180. 2.0 3 * n=_1 si_ * 0.2333 2 180. 2.0 3 * n=_2 o_ * 0.7000 2 180. 2.0 3 * n=_2 s_ * 0.7000 2 180. 2.0 3 * n=_2 si_ * 0.2333 2 180. 2.0 3 * n=_3 o_ * 0.7000 2 180. 2.0 3 * n=_3 s_ * 0.7000 2 180. 2.0 3 * n=_3 si_ * 0.2333 2 180. 2.0 2 * o_ o_ * 1.0000 3 0. 2.0 2 * o_ s_ * 1.0000 3 0. 2.0 2 * o_ si_ * 0.3333 3 0. 2.0 2 * o_ p_ * 0.3750 3 0. 2.0 2 * s_ s_ * 5.5000 2 0. 2.0 2 * s_ si_ * 0.2333 3 0. 2.0 2 * s_ p_ * 0.3750 3 0. 2.0 2 * si_ si_ * 0.1667 3 0. 2.0 2 * si_ p_ * 0.0000 3 0. #wilson_out_of_plane cff91_auto > E = K * (Chi - Chi0)^2 !Ver Ref I J K L K Chi0 !---- --- ---- ---- ---- ---- ------- ---- 2.0 1 * c'_ * * 36.0000 0.0 2.0 1 * cp_ * * 10.0000 0.0 2.0 1 * c=_ * * 2.0568 0.0 2.0 1 * c+_ * * 54.4060 0.0 2.0 1 * na_ * * 0.0000 0.0 2.0 1 * n_ * * 0.1000 0.0 2.0 1 * np_ * * 5.5000 0.0 2.0 1 * n=_ * * 0.5000 0.0 2.0 1 * nr_ * * 1.0035 0.0 2.0 1 * o_ * * 0.0000 0.0 2.0 1 * s_ * * 0.0000 0.0 2.0 1 * p_ * * 0.0000 0.0 #nonbond(9-6) cff91 > E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6] > where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6) > > eps(ij) = 2 sqrt(eps(i) * eps(j)) * > r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6] @combination sixth-power @type r-eps !Ver Ref I r eps !---- --- ---- --------- --------- 2.1 1 c 4.0100 0.0540 2.1 1 h 2.9950 0.0200 2.1 1 c= 4.0100 0.0640 2.1 1 o 3.5350 0.2400 2.1 1 h* 1.0980 0.0130 2.1 1 na 4.0700 0.0650 2.1 1 s 4.0270 0.0710 2.1 1 c" 3.3080 0.1200 2.1 1 o' 3.5350 0.2670 2.1 1 c' 3.3080 0.1200 2.1 1 n 4.0700 0.1060 2.1 1 c- 3.9080 0.1200 2.1 1 o- 3.5960 0.1670 2.1 1 c+ 3.3080 0.1200 2.1 1 nr 4.0700 0.1060 2.1 1 o* 3.6080 0.2740 2.1 1 co 4.0100 0.0540 2.1 1 p 4.2000 0.2000 2.1 1 n+ 3.7000 0.1700 2.1 1 h+ 1.0980 0.0130 2.1 1 cp 4.0100 0.0640 2.1 1 nh 3.7000 0.1700 2.1 1 np 3.7000 0.1700 2.1 1 nn 3.7000 0.1700 2.1 1 op 3.5350 0.1090 2.1 1 sp 4.0270 0.0710 1.1 1 cr 3.3080 0.1200 1.1 1 n= 4.1210 0.0620 2.0 2 f 3.2850 0.3050 2.0 2 cl 3.9150 0.3050 2.0 2 Cl 4.0000 0.4000 2.0 2 br 4.2150 0.3050 2.0 2 Br 4.3000 0.3600 2.0 2 i 4.8000 0.4000 2.0 2 si 4.4350 0.0950 2.0 6 Na 2.4357 0.0350 2.0 2 ca+ 3.4720 0.0500 2.0 1 s' 4.0270 0.0710 2.0 1 s" 4.0270 0.0710 #bond_increments cff91 !Ver Ref I J DeltaIJ DeltaJI !---- --- ---- ---- ------- ------- 2.1 1 h c 0.0530 -0.0530 2.1 1 c c 0.0000 0.0000 2.1 1 c= c= 0.0000 0.0000 2.1 1 c= c 0.0000 0.0000 2.1 1 h c= 0.1268 -0.1268 2.1 1 o c -0.1133 0.1133 2.1 1 h* o 0.4241 -0.4241 2.1 1 h* na 0.2487 -0.2487 2.1 1 na c -0.0827 0.0827 2.1 1 s c -0.0650 0.0650 2.1 1 h s 0.1900 -0.1900 2.1 1 s s 0.0000 0.0000 2.1 1 c" c 0.0000 0.0000 2.1 1 h c" 0.0456 -0.0456 2.1 1 o' c" -0.3964 0.3964 2.1 1 o c" -0.0030 0.0030 2.1 1 o' c' -0.3964 0.3964 2.1 1 n c -0.2108 0.2108 2.1 1 c' c 0.0000 0.0000 2.1 1 c' n 0.0000 0.0000 2.1 1 h* n 0.4395 -0.4395 2.1 1 h c' 0.0456 -0.0456 2.1 1 h c- 0.0530 -0.0530 2.1 1 o- c- -0.5337 0.0337 2.1 1 c- c 0.2300 -0.2300 2.1 1 c+ nr 0.2653 0.0680 1.1 1 c+ n 0.2653 0.0680 2.1 1 h* nr 0.4068 -0.4068 2.1 1 nr c -0.4802 0.4802 2.1 1 h* o* 0.3991 -0.3991 2.1 1 co o 0.1133 -0.1133 2.1 1 co h -0.0530 0.0530 2.1 1 c co 0.0000 0.0000 2.1 1 o- p -0.8130 0.3130 2.1 1 o p -0.3480 0.3480 2.1 1 n+ c 0.0450 0.2050 2.1 1 h+ n+ 0.2800 -0.0300 2.1 1 c" n 0.0000 0.0000 2.1 1 o c' -0.0030 0.0030 2.1 1 c' cp 0.0300 -0.0300 2.1 1 c' nh 0.0700 -0.0700 2.1 1 c' np 0.0300 -0.0300 2.1 1 cp cp 0.0000 0.0000 2.1 1 cp h -0.1400 0.1400 2.1 1 cp nh 0.1600 -0.1600 2.1 1 cp nn 0.0400 -0.0400 2.1 1 cp np 0.1800 -0.1800 2.1 1 cp op 0.1000 -0.1000 2.1 1 cp sp -0.0500 0.0500 2.1 1 h* nh 0.3700 -0.3700 2.1 1 h* nn 0.3700 -0.3700 2.1 1 nh nh 0.0000 0.0000 2.1 1 nh np 0.1500 -0.1500 2.1 1 np np 0.0000 0.0000 2.1 1 c cp 0.0000 0.0000 2.1 1 c nh 0.2108 -0.2108 2.1 1 cp o 0.1500 -0.1500 2.1 1 co nh 0.2108 -0.2108 2.1 1 h+ nh 0.3700 0.1300 1.1 1 nr cr 0.0000 0.0000 1.1 1 n= cr -0.4000 0.4000 1.1 1 n= c -0.3000 0.3000 2.0 2 op c -0.3957 0.3957 2.0 2 sp c -0.1180 0.1180 2.0 2 p c -0.0110 0.0110 2.0 2 f c -0.2750 0.2750 2.0 2 cl c -0.2260 0.2260 2.0 2 br c -0.1920 0.1920 2.0 2 i c -0.1120 0.1120 2.0 2 si c 0.1767 -0.1767 2.0 2 c' c' 0.0000 0.0000 2.0 4 c" c' 0.0000 0.0000 2.0 4 c" c" 0.0000 0.0000 2.0 2 c= c' 0.0000 0.0000 2.0 2 c- c' 0.1368 -0.1368 2.0 2 ct c' 0.0927 -0.0927 2.0 2 nn c' -0.0362 0.0362 2.0 2 n= c' -0.0362 0.0362 2.0 2 n+ c' 0.1169 0.1331 2.0 2 nt c' -0.1641 0.1641 2.0 4 cp c" 0.0000 0.0000 2.0 4 c= c" 0.0000 0.0000 2.0 4 c- c" 0.1368 -0.1368 2.0 4 ct c" 0.0927 -0.0927 2.0 4 nn c" -0.0362 0.0362 2.0 4 np c" -0.0362 0.0362 2.0 4 nh c" 0.1422 -0.1422 2.0 4 n= c" -0.0362 0.0362 2.0 4 n+ c" 0.1169 0.1331 2.0 4 nt c" -0.1641 0.1641 2.0 2 s c' 0.0140 -0.0140 2.0 2 s' h -0.0400 0.0400 2.0 2 s" h -0.0400 0.0400 2.0 2 s' c 0.0200 -0.0200 2.0 2 s" c 0.0200 -0.0200 2.0 2 s' c' 0.0000 0.0000 2.0 2 s" c' 0.0000 0.0000 2.0 4 s c" 0.0140 -0.0140 2.0 4 s' c" 0.0000 0.0000 2.0 4 s" c" 0.0000 0.0000 2.0 2 p c' 0.2396 -0.2396 2.0 2 f c' -0.1300 0.1300 2.0 2 cl c' -0.1020 0.1020 2.0 2 br c' -0.0800 0.0800 2.0 2 i c' 0.1291 -0.1291 2.0 2 si c' 0.4405 -0.4405 2.0 4 p c" 0.2396 -0.2396 2.0 4 f c" -0.1300 0.1300 2.0 4 cl c" -0.1020 0.1020 2.0 4 br c" -0.0800 0.0800 2.0 4 i c" 0.1291 -0.1291 2.0 4 si c" 0.4405 -0.4405 2.0 2 c= cp 0.0000 0.0000 2.0 2 c- cp -0.0424 0.0424 2.0 2 ct cp -0.0852 0.0852 2.0 2 n+ cp -0.0489 0.2989 2.0 2 n= cp -0.1993 0.1993 2.0 2 n cp -0.0400 0.0400 2.0 2 o' cp -0.3964 0.3964 2.0 2 s cp 0.0120 -0.0120 2.0 2 s' cp -0.0732 0.0732 2.0 2 s" cp -0.0732 0.0732 2.0 2 f cp -0.1300 0.1300 2.0 2 cl cp -0.1020 0.1020 2.0 2 br cp -0.0800 0.0800 2.0 2 i cp -0.0642 0.0642 2.0 2 si cp 0.2270 -0.2270 2.0 2 ct c= -0.0852 0.0852 2.0 2 nn c= 0.0000 0.0000 2.0 2 n+ c= -0.0489 0.2989 2.0 2 n= c= -0.3000 0.3000 2.0 2 op c= -0.3583 0.3583 2.0 2 o' c= -0.3583 0.3583 2.0 2 s c= 0.0120 -0.0120 2.0 2 sp c= -0.0732 0.0732 2.0 2 s' c= -0.0732 0.0732 2.0 2 s" c= -0.0732 0.0732 2.0 2 p c= 0.0380 -0.0380 2.0 2 f c= -0.1300 0.1300 2.0 2 cl c= -0.1020 0.1020 2.0 2 br c= -0.0800 0.0800 2.0 2 i c= -0.0642 0.0642 2.0 2 si c= 0.2270 -0.2270 2.0 2 c- c- 0.0000 0.0000 2.0 2 ct c- -0.0432 0.0432 2.0 2 n c- -0.1607 0.1607 2.0 2 n+ c- -0.0097 0.2597 2.0 2 nn c- -0.1607 0.1607 2.0 2 np c- -0.1607 0.1607 2.0 2 n= c- -0.1607 0.1607 2.0 2 nh c- 0.0176 -0.0176 2.0 2 o c- -0.1012 0.1012 2.0 2 op c- -0.3241 0.3241 2.0 2 o' c- -0.3241 0.3241 2.0 2 s c- 0.0087 -0.0087 2.0 2 s- c- -0.3777 -0.1223 2.0 2 p c- 0.0857 -0.0857 2.0 2 f c- -0.2241 0.2241 2.0 2 cl c- -0.0747 0.0747 2.0 2 br c- -0.0281 0.0281 2.0 2 i c- -0.0185 0.0185 2.0 2 si c- 0.2775 -0.2775 2.0 2 na ct 0.0636 -0.0636 2.0 2 n ct -0.1204 0.1204 2.0 2 nn ct -0.0920 0.0920 2.0 2 n+ ct 0.1508 0.0992 2.0 2 np ct -0.1204 0.1204 2.0 2 nh ct 0.0568 -0.0568 2.0 2 n= ct -0.1204 0.1204 2.0 2 o ct -0.0675 0.0675 2.0 2 op ct -0.2874 0.2874 2.0 2 o' ct -0.2874 0.2874 2.0 2 s ct 0.0581 -0.0581 2.0 2 sp ct 0.0135 -0.0135 2.0 2 s' ct 0.0135 -0.0135 2.0 2 s" ct 0.0135 -0.0135 2.0 2 p ct 0.1335 -0.1335 2.0 2 h ct 0.2052 -0.2052 2.0 2 f ct -0.1873 0.1873 2.0 2 cl ct -0.0319 0.0319 2.0 2 br ct 0.0173 -0.0173 2.0 2 i ct 0.0281 -0.0281 2.0 2 si ct 0.3266 -0.3266 2.0 2 na na 0.0000 0.0000 2.0 2 n na -0.0742 0.0742 2.0 2 nn na -0.0371 0.0371 2.0 2 np na -0.0742 0.0742 2.0 2 nh na 0.0919 -0.0919 2.0 2 n+ na 0.0850 0.1650 2.0 2 n= na -0.0742 0.0742 2.0 2 o na -0.0254 0.0254 2.0 2 op na -0.2369 0.2369 2.0 2 o' na -0.2369 0.2369 2.0 2 s na 0.0966 -0.0966 2.0 2 sp na 0.0551 -0.0551 2.0 2 s' na 0.0551 -0.0551 2.0 2 s" na 0.0551 -0.0551 2.0 2 p na 0.2518 -0.2518 2.0 2 f na -0.1415 0.1415 2.0 2 cl na 0.0117 -0.0117 2.0 2 br na 0.0601 -0.0601 2.0 2 i na 0.0714 -0.0714 2.0 2 si na 0.3501 -0.3501 2.0 2 n n 0.0000 0.0000 2.0 2 nn n 0.0000 0.0000 2.0 2 np n 0.0000 0.0000 2.0 2 nh n 0.1637 -0.1637 2.0 2 n= n 0.0000 0.0000 2.0 2 n+ n 0.1617 0.0883 2.0 2 o n 0.0427 -0.0427 2.0 2 op n -0.1684 0.1684 2.0 2 o' n -0.1684 0.1684 2.0 2 s n 0.1753 -0.1753 2.0 2 sp n 0.1346 -0.1346 2.0 2 s' n 0.1346 -0.1346 2.0 2 s" n 0.1346 -0.1346 2.0 2 p n 0.3359 -0.3359 2.0 2 f n -0.0731 0.0731 2.0 2 cl n 0.0897 -0.0897 2.0 2 br n 0.1422 -0.1422 2.0 2 i n 0.1554 -0.1554 2.0 2 si n 0.4368 -0.4368 2.0 2 nn nn 0.0000 0.0000 2.0 2 np nn 0.0000 0.0000 2.0 2 nh nn 0.1637 -0.1637 2.0 2 n= nn 0.0000 0.0000 2.0 2 n+ nn 0.1617 0.0883 2.0 2 o nn 0.0427 -0.0427 2.0 2 op nn -0.1684 0.1684 2.0 2 o' nn -0.1684 0.1684 2.0 2 s nn 0.1753 -0.1753 2.0 2 sp nn 0.1346 -0.1346 2.0 2 s' nn 0.1346 -0.1346 2.0 2 s" nn 0.1346 -0.1346 2.0 2 p nn 0.3359 -0.3359 2.0 2 f nn -0.0731 0.0731 2.0 2 cl nn 0.0897 -0.0897 2.0 2 br nn 0.1422 -0.1422 2.0 2 i nn 0.1554 -0.1554 2.0 2 si nn 0.4368 -0.4368 2.0 2 n= np 0.0000 0.0000 2.0 2 n+ np 0.1617 0.0883 2.0 2 o np 0.0427 -0.0427 2.0 2 op np -0.1684 0.1684 2.0 2 o' np -0.1684 0.1684 2.0 2 s np 0.1753 -0.1753 2.0 2 sp np 0.1346 -0.1346 2.0 2 s' np 0.1346 -0.1346 2.0 2 s" np 0.1346 -0.1346 2.0 2 h* np 0.3278 -0.3278 2.0 2 p np 0.3359 -0.3359 2.0 2 f np -0.0731 0.0731 2.0 2 cl np 0.0897 -0.0897 2.0 2 br np 0.1422 -0.1422 2.0 2 i np 0.1554 -0.1554 2.0 2 si np 0.4368 -0.4368 2.0 2 n= nh -0.1637 0.1637 2.0 2 n+ nh -0.0044 0.2544 2.0 2 o nh -0.1090 0.1090 2.0 2 op nh -0.3148 0.3148 2.0 2 o' nh -0.3148 0.3148 2.0 2 s nh -0.0046 0.0046 2.0 2 sp nh -0.0454 0.0454 2.0 2 s' nh -0.0454 0.0454 2.0 2 s" nh -0.0454 0.0454 2.0 2 p nh 0.1375 -0.1375 2.0 2 f nh -0.2220 0.2220 2.0 2 cl nh -0.0854 0.0854 2.0 2 br nh -0.0438 0.0438 2.0 2 i nh -0.0356 0.0358 2.0 2 si nh 0.2278 -0.2278 2.0 2 n= n= 0.0000 0.0000 2.0 2 n+ n= 0.1617 0.0883 2.0 2 o n= 0.0427 -0.0427 2.0 2 op n= -0.1684 0.1684 2.0 2 o' n= -0.1684 0.1684 2.0 2 s n= 0.1753 -0.1753 2.0 2 sp n= 0.1346 -0.1346 2.0 2 s' n= 0.1346 -0.1346 2.0 2 s" n= 0.1346 -0.1346 2.0 2 h* n= 0.3278 -0.3278 2.0 2 p n= 0.3359 -0.3359 2.0 2 f n= -0.0731 0.0731 2.0 2 cl n= 0.0897 -0.0897 2.0 2 br n= 0.1422 -0.1422 2.0 2 i n= 0.1554 -0.1554 2.0 2 si n= 0.4368 -0.4368 2.0 2 n+ n+ 0.0000 0.0000 2.0 2 o n+ 0.1250 0.1250 2.0 2 op n+ -0.0918 0.3418 2.0 2 o' n+ -0.0918 0.3418 2.0 2 s n+ 0.2755 -0.0255 2.0 2 sp n+ 0.2341 0.0159 2.0 2 s' n+ 0.2341 0.0159 2.0 2 s" n+ 0.2341 0.0159 2.0 2 p n+ 0.4494 -0.1994 2.0 2 f n+ 0.0062 0.2438 2.0 2 cl n+ 0.1858 0.0642 2.0 2 br n+ 0.2452 0.0048 2.0 2 i n+ 0.2615 -0.0115 2.0 2 si n+ 0.5583 -0.3083 2.0 2 o o 0.0000 0.0000 2.0 2 op o -0.1962 0.1962 2.0 2 o' o -0.1962 0.1962 2.0 2 s o 0.1143 -0.1143 2.0 2 sp o 0.0766 -0.0766 2.0 2 s' o 0.0766 -0.0766 2.0 2 s" o 0.0766 -0.0766 2.0 2 p o 0.2548 -0.2548 2.0 2 f o -0.1077 0.1077 2.0 2 cl o 0.0367 -0.0367 2.0 2 br o 0.0818 -0.0818 2.0 2 i o 0.0924 -0.0924 2.0 2 si o 0.3425 -0.3425 2.0 2 op op 0.0000 0.0000 2.0 2 o' op 0.0000 0.0000 2.0 2 s op 0.3386 -0.3386 2.0 2 sp op 0.3024 -0.3024 2.0 2 s' op 0.3024 -0.3024 2.0 2 s" op 0.3024 -0.3024 2.0 2 p op 0.4933 -0.4933 2.0 2 h op 0.4943 -0.4943 2.0 2 f op 0.0888 -0.0888 2.0 2 cl op 0.2585 -0.2585 2.0 2 br op 0.3140 -0.3140 2.0 2 i op 0.3297 -0.3297 2.0 2 si op 0.5883 -0.5883 2.0 2 o' o' 0.0000 0.0000 2.0 2 s o' 0.3386 -0.3386 2.0 2 sp o' 0.3024 -0.3024 2.0 2 s' o' 0.3024 -0.3024 2.0 2 s" o' 0.3024 -0.3024 2.0 2 p o' 0.4933 -0.4933 2.0 2 h o' 0.4943 -0.4943 2.0 2 f o' 0.0888 -0.0888 2.0 2 cl o' 0.2585 -0.2585 2.0 2 br o' 0.3140 -0.3140 2.0 2 i o' 0.3297 -0.3297 2.0 2 si o' 0.5883 -0.5883 2.0 2 sp s -0.0455 0.0455 2.0 2 s' s -0.0455 0.0455 2.0 2 s" s -0.0455 0.0455 2.0 2 p s 0.1600 -0.1600 2.0 2 f s -0.2380 0.2380 2.0 2 cl s -0.0898 0.0898 2.0 2 br s -0.0437 0.0437 2.0 2 i s -0.0345 0.0345 2.0 2 si s 0.2634 -0.2634 2.0 2 sp sp 0.0000 0.0000 2.0 2 s' sp 0.0000 0.0000 2.0 2 s" sp 0.0000 0.0000 2.0 2 p sp 0.2106 -0.2106 2.0 2 h sp 0.1932 -0.1932 2.0 2 f sp -0.2011 0.2011 2.0 2 cl sp -0.0457 0.0457 2.0 2 br sp 0.0034 -0.0034 2.0 2 i sp 0.0140 -0.0140 2.0 2 si sp 0.3172 -0.3172 2.0 2 s' s' 0.0000 0.0000 2.0 2 p s' 0.2106 -0.2106 2.0 2 f s' -0.2011 0.2011 2.0 2 cl s' -0.0457 0.0457 2.0 2 br s' 0.0034 -0.0034 2.0 2 i s' 0.0140 -0.0140 2.0 2 si s' 0.3172 -0.3172 2.0 2 s" s" 0.0000 0.0000 2.0 2 p s" 0.2106 -0.2106 2.0 2 f s" -0.2011 0.2011 2.0 2 cl s" -0.0457 0.0457 2.0 2 br s" 0.0034 -0.0034 2.0 2 i s" 0.0140 -0.0140 2.0 2 si s" 0.3172 -0.3172 2.0 2 p s- 0.1824 -0.6824 2.0 2 p p 0.0000 0.0000 2.0 2 h p -0.0356 0.0356 2.0 2 f p -0.3869 0.3869 2.0 2 cl p -0.2544 0.2544 2.0 2 br p -0.2156 0.2156 2.0 2 i p -0.2110 0.2110 2.0 2 si p 0.1069 -0.1069 2.0 2 h h 0.0000 0.0000 2.0 2 f h -0.3823 0.3823 2.0 2 cl h -0.2404 0.2404 2.0 2 br h -0.1978 0.1978 2.0 2 i h -0.1923 0.1923 2.0 2 si h 0.1537 -0.1537 2.0 2 f f 0.0000 0.0000 2.0 2 cl f 0.1589 -0.1589 2.0 2 br f 0.2099 -0.2099 2.0 2 i f 0.2234 -0.2234 2.0 2 si f 0.4789 -0.4789 2.0 2 cl cl 0.0000 0.0000 2.0 2 br cl 0.0507 -0.0507 2.0 2 i cl 0.0623 -0.0623 2.0 2 si cl 0.3598 -0.3598 2.0 2 br br 0.0000 0.0000 2.0 2 i br 0.0110 -0.0110 2.0 2 si br 0.3273 -0.3273 2.0 2 i i 0.0000 0.0000 2.0 2 si i 0.3263 -0.3263 2.0 2 si si 0.0000 0.0000 2.0 1 c= o 0.1500 -0.1500 #end