!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 0.0000 0.0 0.0000 0.0 -0.0900 0.0 2.1 1 c c n+ h+ -0.0353 0.0 -0.0402 0.0 -0.0824 0.0 2.1 1 c c c n+ -0.0663 0.0 0.0368 0.0 0.0129 0.0 2.1 1 h c n+ h+ -0.2458 0.0 -0.2789 0.0 -0.0294 0.0 2.1 1 h c n+ c 0.3624 0.0 0.1012 0.0 -0.2486 0.0 2.1 1 c c c' h 0.3055 0.0 0.6703 0.0 -0.2816 0.0 2.1 1 h c c' h -0.5265 0.0 0.3627 0.0 -0.1792 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 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" 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 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" n -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