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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
C60 C60 '"[[[3-(2-METHYL-PROPANE-2-SULFONYL)-' non-polymer 112 51 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C60
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
C60 OV O O 0.000 0.000 0.000 0.000
C60 CV C C 0.000 -0.136 -1.190 -0.187
C60 NT N NH1 0.000 0.947 -1.977 -0.342
C60 HNT H H 0.000 0.835 -2.974 -0.457
C60 C1T C CH2 0.000 2.287 -1.385 -0.343
C60 H1T1 H H 0.000 2.461 -0.878 0.609
C60 H1T2 H H 0.000 2.364 -0.663 -1.158
C60 C2T C CH2 0.000 3.331 -2.487 -0.534
C60 H2T1 H H 0.000 3.155 -2.994 -1.485
C60 H2T2 H H 0.000 3.252 -3.209 0.282
C60 C3T C CH2 0.000 4.731 -1.869 -0.535
C60 H3T1 H H 0.000 4.905 -1.362 0.416
C60 H3T2 H H 0.000 4.809 -1.148 -1.351
C60 C4T C CH3 0.000 5.774 -2.972 -0.726
C60 H4T3 H H 0.000 5.700 -3.674 0.066
C60 H4T2 H H 0.000 5.607 -3.466 -1.649
C60 H4T1 H H 0.000 6.746 -2.547 -0.728
C60 CAV C CH1 0.000 -1.517 -1.790 -0.245
C60 HAV H H 0.000 -1.522 -2.752 0.287
C60 CBV C CH1 0.000 -1.915 -2.012 -1.705
C60 HBV H H 0.000 -2.941 -2.405 -1.750
C60 C2V C CH3 0.000 -0.956 -3.017 -2.348
C60 H2V3 H H 0.000 -0.889 -3.881 -1.739
C60 H2V2 H H 0.000 -1.318 -3.289 -3.306
C60 H2V1 H H 0.000 0.003 -2.579 -2.445
C60 C1V C CH3 0.000 -1.845 -0.686 -2.462
C60 H1V3 H H 0.000 -2.578 -0.022 -2.083
C60 H1V2 H H 0.000 -0.884 -0.257 -2.337
C60 H1V1 H H 0.000 -2.023 -0.856 -3.493
C60 CNV C CH2 0.000 -2.515 -0.837 0.415
C60 HNV1 H H 0.000 -2.590 0.078 -0.177
C60 HNV2 H H 0.000 -2.172 -0.591 1.421
C60 CC C C 0.000 -3.867 -1.499 0.491
C60 OC O O 0.000 -3.995 -2.652 0.153
C60 CAC C CH1 0.000 -5.060 -0.722 0.986
C60 HAC H H 0.000 -4.932 0.341 0.741
C60 CBC C CH2 0.000 -5.179 -0.885 2.503
C60 HBC1 H H 0.000 -4.236 -0.602 2.975
C60 HBC2 H H 0.000 -5.405 -1.927 2.740
C60 C1C C CH1 0.000 -6.302 0.012 3.025
C60 H1C H H 0.000 -7.229 -0.202 2.475
C60 C6C C CH2 0.000 -5.917 1.479 2.824
C60 H6C1 H H 0.000 -5.761 1.671 1.761
C60 H6C2 H H 0.000 -4.996 1.691 3.370
C60 C5C C CH2 0.000 -7.040 2.378 3.347
C60 H5C1 H H 0.000 -7.961 2.166 2.799
C60 H5C2 H H 0.000 -6.765 3.424 3.203
C60 C4C C CH2 0.000 -7.259 2.107 4.837
C60 H4C1 H H 0.000 -8.060 2.749 5.210
C60 H4C2 H H 0.000 -6.338 2.321 5.384
C60 C3C C CH2 0.000 -7.644 0.639 5.038
C60 H3C1 H H 0.000 -8.565 0.427 4.492
C60 H3C2 H H 0.000 -7.800 0.447 6.102
C60 C2C C CH2 0.000 -6.521 -0.258 4.515
C60 H2C2 H H 0.000 -6.795 -1.305 4.660
C60 H2C1 H H 0.000 -5.601 -0.046 5.064
C60 NC N NH1 0.000 -6.274 -1.230 0.344
C60 HNC H H 0.000 -6.446 -2.225 0.302
C60 CH C C 0.000 -7.163 -0.369 -0.193
C60 OH O O 0.000 -7.003 0.825 -0.066
C60 CAH C CH1 0.000 -8.355 -0.893 -0.951
C60 HAH H H 0.000 -8.963 -1.523 -0.288
C60 CBH C CH2 0.000 -7.876 -1.722 -2.143
C60 HBH1 H H 0.000 -7.274 -2.560 -1.785
C60 HBH2 H H 0.000 -7.270 -1.096 -2.802
C60 C1H C CR5 0.000 -9.068 -2.246 -2.902
C60 C2H C CR15 0.000 -9.702 -3.416 -2.693
C60 H2H H H 0.000 -9.443 -4.155 -1.946
C60 N2H N NRD5 0.000 -10.710 -3.504 -3.574
C60 C3H C CR15 0.000 -10.720 -2.438 -4.325
C60 H3H H H 0.000 -11.421 -2.236 -5.125
C60 N1H N NR15 0.000 -9.712 -1.627 -3.939
C60 HNH1 H H 0.000 -9.469 -0.704 -4.353
C60 NH N NH1 0.000 -9.161 0.232 -1.430
C60 HNH H H 0.000 -8.718 1.114 -1.647
C60 CF C C 0.000 -10.493 0.091 -1.579
C60 OF O O 0.000 -11.024 -0.967 -1.316
C60 CAF C CH1 0.000 -11.323 1.248 -2.071
C60 HAF H H 0.000 -11.019 2.166 -1.548
C60 CNF C CH2 0.000 -11.108 1.424 -3.576
C60 HNF1 H H 0.000 -11.489 0.547 -4.103
C60 HNF2 H H 0.000 -10.041 1.536 -3.780
C60 SS S ST 0.000 -11.992 2.904 -4.142
C60 OS1 O OS 0.000 -13.389 2.650 -4.108
C60 OS2 O OS 0.000 -11.469 4.041 -3.470
C60 CS1 C CT 0.000 -11.440 2.935 -5.871
C60 CS4 C CH3 0.000 -11.869 1.642 -6.566
C60 HS43 H H 0.000 -11.546 1.659 -7.575
C60 HS42 H H 0.000 -11.433 0.813 -6.072
C60 HS41 H H 0.000 -12.924 1.556 -6.535
C60 CS3 C CH3 0.000 -9.915 3.057 -5.916
C60 HS33 H H 0.000 -9.478 2.229 -5.420
C60 HS32 H H 0.000 -9.590 3.074 -6.924
C60 HS31 H H 0.000 -9.616 3.953 -5.435
C60 CS2 C CH3 0.000 -12.069 4.133 -6.585
C60 HS23 H H 0.000 -13.124 4.050 -6.554
C60 HS22 H H 0.000 -11.771 5.028 -6.104
C60 HS21 H H 0.000 -11.747 4.152 -7.595
C60 CBF C CH2 0.000 -12.802 0.970 -1.797
C60 HBF1 H H 0.000 -13.087 0.026 -2.265
C60 HBF2 H H 0.000 -13.407 1.779 -2.212
C60 C1F C CR6 0.000 -13.028 0.884 -0.309
C60 C6F C CR16 0.000 -13.107 -0.351 0.307
C60 H6F H H 0.000 -13.010 -1.256 -0.280
C60 C5F C CR16 0.000 -13.309 -0.430 1.673
C60 H5F H H 0.000 -13.363 -1.397 2.157
C60 C4F C CR16 0.000 -13.442 0.725 2.419
C60 H4F H H 0.000 -13.605 0.663 3.488
C60 C3F C CR16 0.000 -13.369 1.959 1.803
C60 H3F H H 0.000 -13.473 2.864 2.388
C60 C2F C CR16 0.000 -13.161 2.039 0.438
C60 H2F H H 0.000 -13.103 3.006 -0.046
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
C60 OV n/a CV START
C60 CV OV CAV .
C60 NT CV C1T .
C60 HNT NT . .
C60 C1T NT C2T .
C60 H1T1 C1T . .
C60 H1T2 C1T . .
C60 C2T C1T C3T .
C60 H2T1 C2T . .
C60 H2T2 C2T . .
C60 C3T C2T C4T .
C60 H3T1 C3T . .
C60 H3T2 C3T . .
C60 C4T C3T H4T1 .
C60 H4T3 C4T . .
C60 H4T2 C4T . .
C60 H4T1 C4T . .
C60 CAV CV CNV .
C60 HAV CAV . .
C60 CBV CAV C1V .
C60 HBV CBV . .
C60 C2V CBV H2V1 .
C60 H2V3 C2V . .
C60 H2V2 C2V . .
C60 H2V1 C2V . .
C60 C1V CBV H1V1 .
C60 H1V3 C1V . .
C60 H1V2 C1V . .
C60 H1V1 C1V . .
C60 CNV CAV CC .
C60 HNV1 CNV . .
C60 HNV2 CNV . .
C60 CC CNV CAC .
C60 OC CC . .
C60 CAC CC NC .
C60 HAC CAC . .
C60 CBC CAC C1C .
C60 HBC1 CBC . .
C60 HBC2 CBC . .
C60 C1C CBC C6C .
C60 H1C C1C . .
C60 C6C C1C C5C .
C60 H6C1 C6C . .
C60 H6C2 C6C . .
C60 C5C C6C C4C .
C60 H5C1 C5C . .
C60 H5C2 C5C . .
C60 C4C C5C C3C .
C60 H4C1 C4C . .
C60 H4C2 C4C . .
C60 C3C C4C C2C .
C60 H3C1 C3C . .
C60 H3C2 C3C . .
C60 C2C C3C H2C1 .
C60 H2C2 C2C . .
C60 H2C1 C2C . .
C60 NC CAC CH .
C60 HNC NC . .
C60 CH NC CAH .
C60 OH CH . .
C60 CAH CH NH .
C60 HAH CAH . .
C60 CBH CAH C1H .
C60 HBH1 CBH . .
C60 HBH2 CBH . .
C60 C1H CBH C2H .
C60 C2H C1H N2H .
C60 H2H C2H . .
C60 N2H C2H C3H .
C60 C3H N2H N1H .
C60 H3H C3H . .
C60 N1H C3H HNH1 .
C60 HNH1 N1H . .
C60 NH CAH CF .
C60 HNH NH . .
C60 CF NH CAF .
C60 OF CF . .
C60 CAF CF CBF .
C60 HAF CAF . .
C60 CNF CAF SS .
C60 HNF1 CNF . .
C60 HNF2 CNF . .
C60 SS CNF CS1 .
C60 OS1 SS . .
C60 OS2 SS . .
C60 CS1 SS CS2 .
C60 CS4 CS1 HS41 .
C60 HS43 CS4 . .
C60 HS42 CS4 . .
C60 HS41 CS4 . .
C60 CS3 CS1 HS31 .
C60 HS33 CS3 . .
C60 HS32 CS3 . .
C60 HS31 CS3 . .
C60 CS2 CS1 HS21 .
C60 HS23 CS2 . .
C60 HS22 CS2 . .
C60 HS21 CS2 . .
C60 CBF CAF C1F .
C60 HBF1 CBF . .
C60 HBF2 CBF . .
C60 C1F CBF C6F .
C60 C6F C1F C5F .
C60 H6F C6F . .
C60 C5F C6F C4F .
C60 H5F C5F . .
C60 C4F C5F C3F .
C60 H4F C4F . .
C60 C3F C4F C2F .
C60 H3F C3F . .
C60 C2F C3F H2F .
C60 H2F C2F . END
C60 C1F C2F . ADD
C60 C1H N1H . ADD
C60 C1C C2C . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
C60 CS2 CS1 single 1.524 0.020
C60 CS3 CS1 single 1.524 0.020
C60 CS4 CS1 single 1.524 0.020
C60 CS1 SS single 1.662 0.020
C60 HS21 CS2 single 1.059 0.020
C60 HS22 CS2 single 1.059 0.020
C60 HS23 CS2 single 1.059 0.020
C60 HS31 CS3 single 1.059 0.020
C60 HS32 CS3 single 1.059 0.020
C60 HS33 CS3 single 1.059 0.020
C60 HS41 CS4 single 1.059 0.020
C60 HS42 CS4 single 1.059 0.020
C60 HS43 CS4 single 1.059 0.020
C60 OS1 SS double 1.436 0.020
C60 OS2 SS double 1.436 0.020
C60 SS CNF single 1.662 0.020
C60 CNF CAF single 1.524 0.020
C60 HNF1 CNF single 1.092 0.020
C60 HNF2 CNF single 1.092 0.020
C60 CBF CAF single 1.524 0.020
C60 CAF CF single 1.500 0.020
C60 HAF CAF single 1.099 0.020
C60 C1F CBF single 1.511 0.020
C60 HBF1 CBF single 1.092 0.020
C60 HBF2 CBF single 1.092 0.020
C60 C1F C2F double 1.390 0.020
C60 C6F C1F single 1.390 0.020
C60 C2F C3F single 1.390 0.020
C60 H2F C2F single 1.083 0.020
C60 C3F C4F double 1.390 0.020
C60 H3F C3F single 1.083 0.020
C60 C4F C5F single 1.390 0.020
C60 H4F C4F single 1.083 0.020
C60 C5F C6F double 1.390 0.020
C60 H5F C5F single 1.083 0.020
C60 H6F C6F single 1.083 0.020
C60 OF CF double 1.220 0.020
C60 CF NH single 1.330 0.020
C60 NH CAH single 1.450 0.020
C60 HNH NH single 1.010 0.020
C60 CBH CAH single 1.524 0.020
C60 CAH CH single 1.500 0.020
C60 HAH CAH single 1.099 0.020
C60 C1H CBH single 1.510 0.020
C60 HBH1 CBH single 1.092 0.020
C60 HBH2 CBH single 1.092 0.020
C60 C1H N1H single 1.340 0.020
C60 C2H C1H double 1.387 0.020
C60 N1H C3H single 1.350 0.020
C60 HNH1 N1H single 1.040 0.020
C60 N2H C2H single 1.350 0.020
C60 H2H C2H single 1.083 0.020
C60 C3H N2H double 1.350 0.020
C60 H3H C3H single 1.083 0.020
C60 OH CH double 1.220 0.020
C60 CH NC single 1.330 0.020
C60 NC CAC single 1.450 0.020
C60 HNC NC single 1.010 0.020
C60 CBC CAC single 1.524 0.020
C60 CAC CC single 1.500 0.020
C60 HAC CAC single 1.099 0.020
C60 C1C CBC single 1.524 0.020
C60 HBC1 CBC single 1.092 0.020
C60 HBC2 CBC single 1.092 0.020
C60 C1C C2C single 1.524 0.020
C60 C6C C1C single 1.524 0.020
C60 H1C C1C single 1.099 0.020
C60 C2C C3C single 1.524 0.020
C60 H2C1 C2C single 1.092 0.020
C60 H2C2 C2C single 1.092 0.020
C60 C3C C4C single 1.524 0.020
C60 H3C1 C3C single 1.092 0.020
C60 H3C2 C3C single 1.092 0.020
C60 C4C C5C single 1.524 0.020
C60 H4C1 C4C single 1.092 0.020
C60 H4C2 C4C single 1.092 0.020
C60 C5C C6C single 1.524 0.020
C60 H5C1 C5C single 1.092 0.020
C60 H5C2 C5C single 1.092 0.020
C60 H6C1 C6C single 1.092 0.020
C60 H6C2 C6C single 1.092 0.020
C60 OC CC double 1.220 0.020
C60 CC CNV single 1.510 0.020
C60 CNV CAV single 1.524 0.020
C60 HNV1 CNV single 1.092 0.020
C60 HNV2 CNV single 1.092 0.020
C60 CBV CAV single 1.524 0.020
C60 CAV CV single 1.500 0.020
C60 HAV CAV single 1.099 0.020
C60 C1V CBV single 1.524 0.020
C60 C2V CBV single 1.524 0.020
C60 HBV CBV single 1.099 0.020
C60 H1V1 C1V single 1.059 0.020
C60 H1V2 C1V single 1.059 0.020
C60 H1V3 C1V single 1.059 0.020
C60 H2V1 C2V single 1.059 0.020
C60 H2V2 C2V single 1.059 0.020
C60 H2V3 C2V single 1.059 0.020
C60 CV OV double 1.220 0.020
C60 NT CV single 1.330 0.020
C60 C1T NT single 1.450 0.020
C60 HNT NT single 1.010 0.020
C60 C2T C1T single 1.524 0.020
C60 H1T1 C1T single 1.092 0.020
C60 H1T2 C1T single 1.092 0.020
C60 C3T C2T single 1.524 0.020
C60 H2T1 C2T single 1.092 0.020
C60 H2T2 C2T single 1.092 0.020
C60 C4T C3T single 1.513 0.020
C60 H3T1 C3T single 1.092 0.020
C60 H3T2 C3T single 1.092 0.020
C60 H4T1 C4T single 1.059 0.020
C60 H4T2 C4T single 1.059 0.020
C60 H4T3 C4T single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
C60 OV CV NT 123.000 3.000
C60 OV CV CAV 120.500 3.000
C60 NT CV CAV 116.500 3.000
C60 CV NT HNT 120.000 3.000
C60 CV NT C1T 121.500 3.000
C60 HNT NT C1T 118.500 3.000
C60 NT C1T H1T1 109.470 3.000
C60 NT C1T H1T2 109.470 3.000
C60 NT C1T C2T 112.000 3.000
C60 H1T1 C1T H1T2 107.900 3.000
C60 H1T1 C1T C2T 109.470 3.000
C60 H1T2 C1T C2T 109.470 3.000
C60 C1T C2T H2T1 109.470 3.000
C60 C1T C2T H2T2 109.470 3.000
C60 C1T C2T C3T 111.000 3.000
C60 H2T1 C2T H2T2 107.900 3.000
C60 H2T1 C2T C3T 109.470 3.000
C60 H2T2 C2T C3T 109.470 3.000
C60 C2T C3T H3T1 109.470 3.000
C60 C2T C3T H3T2 109.470 3.000
C60 C2T C3T C4T 111.000 3.000
C60 H3T1 C3T H3T2 107.900 3.000
C60 H3T1 C3T C4T 109.470 3.000
C60 H3T2 C3T C4T 109.470 3.000
C60 C3T C4T H4T3 109.470 3.000
C60 C3T C4T H4T2 109.470 3.000
C60 C3T C4T H4T1 109.470 3.000
C60 H4T3 C4T H4T2 109.470 3.000
C60 H4T3 C4T H4T1 109.470 3.000
C60 H4T2 C4T H4T1 109.470 3.000
C60 CV CAV HAV 108.810 3.000
C60 CV CAV CBV 109.470 3.000
C60 CV CAV CNV 109.470 3.000
C60 HAV CAV CBV 108.340 3.000
C60 HAV CAV CNV 108.340 3.000
C60 CBV CAV CNV 111.000 3.000
C60 CAV CBV HBV 108.340 3.000
C60 CAV CBV C2V 111.000 3.000
C60 CAV CBV C1V 111.000 3.000
C60 HBV CBV C2V 108.340 3.000
C60 HBV CBV C1V 108.340 3.000
C60 C2V CBV C1V 111.000 3.000
C60 CBV C2V H2V3 109.470 3.000
C60 CBV C2V H2V2 109.470 3.000
C60 CBV C2V H2V1 109.470 3.000
C60 H2V3 C2V H2V2 109.470 3.000
C60 H2V3 C2V H2V1 109.470 3.000
C60 H2V2 C2V H2V1 109.470 3.000
C60 CBV C1V H1V3 109.470 3.000
C60 CBV C1V H1V2 109.470 3.000
C60 CBV C1V H1V1 109.470 3.000
C60 H1V3 C1V H1V2 109.470 3.000
C60 H1V3 C1V H1V1 109.470 3.000
C60 H1V2 C1V H1V1 109.470 3.000
C60 CAV CNV HNV1 109.470 3.000
C60 CAV CNV HNV2 109.470 3.000
C60 CAV CNV CC 109.470 3.000
C60 HNV1 CNV HNV2 107.900 3.000
C60 HNV1 CNV CC 109.470 3.000
C60 HNV2 CNV CC 109.470 3.000
C60 CNV CC OC 120.500 3.000
C60 CNV CC CAC 120.000 3.000
C60 OC CC CAC 120.500 3.000
C60 CC CAC HAC 108.810 3.000
C60 CC CAC CBC 109.470 3.000
C60 CC CAC NC 111.600 3.000
C60 HAC CAC CBC 108.340 3.000
C60 HAC CAC NC 108.550 3.000
C60 CBC CAC NC 110.000 3.000
C60 CAC CBC HBC1 109.470 3.000
C60 CAC CBC HBC2 109.470 3.000
C60 CAC CBC C1C 111.000 3.000
C60 HBC1 CBC HBC2 107.900 3.000
C60 HBC1 CBC C1C 109.470 3.000
C60 HBC2 CBC C1C 109.470 3.000
C60 CBC C1C H1C 108.340 3.000
C60 CBC C1C C6C 109.470 3.000
C60 CBC C1C C2C 109.470 3.000
C60 H1C C1C C6C 108.340 3.000
C60 H1C C1C C2C 108.340 3.000
C60 C6C C1C C2C 109.470 3.000
C60 C1C C6C H6C1 109.470 3.000
C60 C1C C6C H6C2 109.470 3.000
C60 C1C C6C C5C 111.000 3.000
C60 H6C1 C6C H6C2 107.900 3.000
C60 H6C1 C6C C5C 109.470 3.000
C60 H6C2 C6C C5C 109.470 3.000
C60 C6C C5C H5C1 109.470 3.000
C60 C6C C5C H5C2 109.470 3.000
C60 C6C C5C C4C 111.000 3.000
C60 H5C1 C5C H5C2 107.900 3.000
C60 H5C1 C5C C4C 109.470 3.000
C60 H5C2 C5C C4C 109.470 3.000
C60 C5C C4C H4C1 109.470 3.000
C60 C5C C4C H4C2 109.470 3.000
C60 C5C C4C C3C 111.000 3.000
C60 H4C1 C4C H4C2 107.900 3.000
C60 H4C1 C4C C3C 109.470 3.000
C60 H4C2 C4C C3C 109.470 3.000
C60 C4C C3C H3C1 109.470 3.000
C60 C4C C3C H3C2 109.470 3.000
C60 C4C C3C C2C 111.000 3.000
C60 H3C1 C3C H3C2 107.900 3.000
C60 H3C1 C3C C2C 109.470 3.000
C60 H3C2 C3C C2C 109.470 3.000
C60 C3C C2C H2C2 109.470 3.000
C60 C3C C2C H2C1 109.470 3.000
C60 C3C C2C C1C 111.000 3.000
C60 H2C2 C2C H2C1 107.900 3.000
C60 H2C2 C2C C1C 109.470 3.000
C60 H2C1 C2C C1C 109.470 3.000
C60 CAC NC HNC 118.500 3.000
C60 CAC NC CH 121.500 3.000
C60 HNC NC CH 120.000 3.000
C60 NC CH OH 123.000 3.000
C60 NC CH CAH 116.500 3.000
C60 OH CH CAH 120.500 3.000
C60 CH CAH HAH 108.810 3.000
C60 CH CAH CBH 109.470 3.000
C60 CH CAH NH 111.600 3.000
C60 HAH CAH CBH 108.340 3.000
C60 HAH CAH NH 108.550 3.000
C60 CBH CAH NH 110.000 3.000
C60 CAH CBH HBH1 109.470 3.000
C60 CAH CBH HBH2 109.470 3.000
C60 CAH CBH C1H 109.470 3.000
C60 HBH1 CBH HBH2 107.900 3.000
C60 HBH1 CBH C1H 109.470 3.000
C60 HBH2 CBH C1H 109.470 3.000
C60 CBH C1H C2H 126.000 3.000
C60 CBH C1H N1H 126.000 3.000
C60 C2H C1H N1H 108.000 3.000
C60 C1H C2H H2H 126.000 3.000
C60 C1H C2H N2H 108.000 3.000
C60 H2H C2H N2H 126.000 3.000
C60 C2H N2H C3H 108.000 3.000
C60 N2H C3H H3H 126.000 3.000
C60 N2H C3H N1H 108.000 3.000
C60 H3H C3H N1H 126.000 3.000
C60 C3H N1H HNH1 126.000 3.000
C60 C3H N1H C1H 108.000 3.000
C60 HNH1 N1H C1H 126.000 3.000
C60 CAH NH HNH 118.500 3.000
C60 CAH NH CF 121.500 3.000
C60 HNH NH CF 120.000 3.000
C60 NH CF OF 123.000 3.000
C60 NH CF CAF 116.500 3.000
C60 OF CF CAF 120.500 3.000
C60 CF CAF HAF 108.810 3.000
C60 CF CAF CNF 109.470 3.000
C60 CF CAF CBF 109.470 3.000
C60 HAF CAF CNF 108.340 3.000
C60 HAF CAF CBF 108.340 3.000
C60 CNF CAF CBF 109.470 3.000
C60 CAF CNF HNF1 109.470 3.000
C60 CAF CNF HNF2 109.470 3.000
C60 CAF CNF SS 109.500 3.000
C60 HNF1 CNF HNF2 107.900 3.000
C60 HNF1 CNF SS 109.500 3.000
C60 HNF2 CNF SS 109.500 3.000
C60 CNF SS OS1 109.500 3.000
C60 CNF SS OS2 109.500 3.000
C60 CNF SS CS1 109.500 3.000
C60 OS1 SS OS2 109.500 3.000
C60 OS1 SS CS1 109.500 3.000
C60 OS2 SS CS1 109.500 3.000
C60 SS CS1 CS4 109.500 3.000
C60 SS CS1 CS3 109.500 3.000
C60 SS CS1 CS2 109.500 3.000
C60 CS4 CS1 CS3 111.000 3.000
C60 CS4 CS1 CS2 111.000 3.000
C60 CS3 CS1 CS2 111.000 3.000
C60 CS1 CS4 HS43 109.470 3.000
C60 CS1 CS4 HS42 109.470 3.000
C60 CS1 CS4 HS41 109.470 3.000
C60 HS43 CS4 HS42 109.470 3.000
C60 HS43 CS4 HS41 109.470 3.000
C60 HS42 CS4 HS41 109.470 3.000
C60 CS1 CS3 HS33 109.470 3.000
C60 CS1 CS3 HS32 109.470 3.000
C60 CS1 CS3 HS31 109.470 3.000
C60 HS33 CS3 HS32 109.470 3.000
C60 HS33 CS3 HS31 109.470 3.000
C60 HS32 CS3 HS31 109.470 3.000
C60 CS1 CS2 HS23 109.470 3.000
C60 CS1 CS2 HS22 109.470 3.000
C60 CS1 CS2 HS21 109.470 3.000
C60 HS23 CS2 HS22 109.470 3.000
C60 HS23 CS2 HS21 109.470 3.000
C60 HS22 CS2 HS21 109.470 3.000
C60 CAF CBF HBF1 109.470 3.000
C60 CAF CBF HBF2 109.470 3.000
C60 CAF CBF C1F 109.470 3.000
C60 HBF1 CBF HBF2 107.900 3.000
C60 HBF1 CBF C1F 109.470 3.000
C60 HBF2 CBF C1F 109.470 3.000
C60 CBF C1F C6F 120.000 3.000
C60 CBF C1F C2F 120.000 3.000
C60 C6F C1F C2F 120.000 3.000
C60 C1F C6F H6F 120.000 3.000
C60 C1F C6F C5F 120.000 3.000
C60 H6F C6F C5F 120.000 3.000
C60 C6F C5F H5F 120.000 3.000
C60 C6F C5F C4F 120.000 3.000
C60 H5F C5F C4F 120.000 3.000
C60 C5F C4F H4F 120.000 3.000
C60 C5F C4F C3F 120.000 3.000
C60 H4F C4F C3F 120.000 3.000
C60 C4F C3F H3F 120.000 3.000
C60 C4F C3F C2F 120.000 3.000
C60 H3F C3F C2F 120.000 3.000
C60 C3F C2F H2F 120.000 3.000
C60 C3F C2F C1F 120.000 3.000
C60 H2F C2F C1F 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
C60 CONST_1 OV CV NT C1T 0.000 0.000 0
C60 var_1 CV NT C1T C2T -179.982 20.000 3
C60 var_2 NT C1T C2T C3T 179.991 20.000 3
C60 var_3 C1T C2T C3T C4T 179.968 20.000 3
C60 var_4 C2T C3T C4T H4T1 179.975 20.000 3
C60 var_5 OV CV CAV CNV -19.174 20.000 3
C60 var_6 CV CAV CBV C1V -57.300 20.000 3
C60 var_7 CAV CBV C2V H2V1 -68.910 20.000 3
C60 var_8 CAV CBV C1V H1V1 174.204 20.000 3
C60 var_9 CV CAV CNV CC -173.906 20.000 3
C60 var_10 CAV CNV CC CAC -174.416 20.000 3
C60 var_11 CNV CC CAC NC 150.006 20.000 3
C60 var_12 CC CAC CBC C1C 174.387 20.000 3
C60 var_13 CAC CBC C1C C6C -65.890 20.000 3
C60 var_14 CBC C1C C2C C3C 180.000 20.000 3
C60 var_15 CBC C1C C6C C5C 180.000 20.000 3
C60 var_16 C1C C6C C5C C4C 60.000 20.000 3
C60 var_17 C6C C5C C4C C3C -60.000 20.000 3
C60 var_18 C5C C4C C3C C2C 60.000 20.000 3
C60 var_19 C4C C3C C2C C1C -60.000 20.000 3
C60 var_20 CC CAC NC CH -132.649 20.000 3
C60 CONST_2 CAC NC CH CAH 180.000 0.000 0
C60 var_21 NC CH CAH NH 179.996 20.000 3
C60 var_22 CH CAH CBH C1H -179.988 20.000 3
C60 var_23 CAH CBH C1H C2H -90.337 20.000 2
C60 CONST_3 CBH C1H N1H C3H 180.000 0.000 0
C60 CONST_4 CBH C1H C2H N2H 180.000 0.000 0
C60 CONST_5 C1H C2H N2H C3H 0.000 0.000 0
C60 CONST_6 C2H N2H C3H N1H 0.000 0.000 0
C60 CONST_7 N2H C3H N1H C1H 0.000 0.000 0
C60 var_24 CH CAH NH CF -150.046 20.000 3
C60 CONST_8 CAH NH CF CAF 180.000 0.000 0
C60 var_25 NH CF CAF CBF -164.771 20.000 3
C60 var_26 CF CAF CNF SS -175.104 20.000 3
C60 var_27 CAF CNF SS CS1 175.083 20.000 1
C60 var_28 CNF SS CS1 CS2 -179.945 20.000 1
C60 var_29 SS CS1 CS4 HS41 60.036 20.000 1
C60 var_30 SS CS1 CS3 HS31 -60.075 20.000 1
C60 var_31 SS CS1 CS2 HS21 180.000 20.000 1
C60 var_32 CF CAF CBF C1F 63.616 20.000 3
C60 var_33 CAF CBF C1F C6F -99.282 20.000 2
C60 CONST_9 CBF C1F C2F C3F 180.000 0.000 0
C60 CONST_10 CBF C1F C6F C5F 180.000 0.000 0
C60 CONST_11 C1F C6F C5F C4F 0.000 0.000 0
C60 CONST_12 C6F C5F C4F C3F 0.000 0.000 0
C60 CONST_13 C5F C4F C3F C2F 0.000 0.000 0
C60 CONST_14 C4F C3F C2F C1F 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
C60 chir_01 CS1 CS2 CS3 CS4 positiv
C60 chir_02 SS CS1 OS1 OS2 positiv
C60 chir_03 CAF CNF CBF CF negativ
C60 chir_04 CAH NH CBH CH negativ
C60 chir_05 CAC NC CBC CC negativ
C60 chir_06 C1C CBC C2C C6C negativ
C60 chir_07 CAV CNV CBV CV negativ
C60 chir_08 CBV CAV C1V C2V negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
C60 plan-1 C1F 0.020
C60 plan-1 CBF 0.020
C60 plan-1 C2F 0.020
C60 plan-1 C6F 0.020
C60 plan-1 C3F 0.020
C60 plan-1 C4F 0.020
C60 plan-1 C5F 0.020
C60 plan-1 H2F 0.020
C60 plan-1 H3F 0.020
C60 plan-1 H4F 0.020
C60 plan-1 H5F 0.020
C60 plan-1 H6F 0.020
C60 plan-2 CF 0.020
C60 plan-2 CAF 0.020
C60 plan-2 OF 0.020
C60 plan-2 NH 0.020
C60 plan-2 HNH 0.020
C60 plan-3 NH 0.020
C60 plan-3 CF 0.020
C60 plan-3 CAH 0.020
C60 plan-3 HNH 0.020
C60 plan-4 C1H 0.020
C60 plan-4 CBH 0.020
C60 plan-4 N1H 0.020
C60 plan-4 C2H 0.020
C60 plan-4 N2H 0.020
C60 plan-4 C3H 0.020
C60 plan-4 HNH1 0.020
C60 plan-4 H2H 0.020
C60 plan-4 H3H 0.020
C60 plan-5 CH 0.020
C60 plan-5 CAH 0.020
C60 plan-5 OH 0.020
C60 plan-5 NC 0.020
C60 plan-5 HNC 0.020
C60 plan-6 NC 0.020
C60 plan-6 CH 0.020
C60 plan-6 CAC 0.020
C60 plan-6 HNC 0.020
C60 plan-7 CC 0.020
C60 plan-7 CAC 0.020
C60 plan-7 OC 0.020
C60 plan-7 CNV 0.020
C60 plan-8 CV 0.020
C60 plan-8 CAV 0.020
C60 plan-8 OV 0.020
C60 plan-8 NT 0.020
C60 plan-8 HNT 0.020
C60 plan-9 NT 0.020
C60 plan-9 CV 0.020
C60 plan-9 C1T 0.020
C60 plan-9 HNT 0.020
# ------------------------------------------------------
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