# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 23:13:57 2020
#   Inital geometry file: a 258 line input string
#   Ligand name: N-butyl-5-[[2-[[2-(tert-butylsulfonylmethyl)-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-oxidanyl-2-propan-2-yl-hexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc3ccccc3)C[S](=O)(=O)C(C)(C)C)C(C)C
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 C60  C60  N-butyl-5-[[2-[[2-(tert-butylsulfonylmethyl)-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-oxidanyl-2-propan-2-yl-hexanamide  ligand  114  51  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 C60  CS1   C  CT    0  -0.276  -5.0390  -4.9130   0.2199
 C60  CS2   C  CH3   0  -0.658  -5.1246  -4.9676   1.7409
 C60  CS3   C  CH3   0  -0.647  -3.6739  -5.3623  -0.2862
 C60  CS4   C  CH3   0  -0.646  -6.1461  -5.7446  -0.4263
 C60  SS    S  S     0   1.232  -5.3542  -3.1926  -0.3216
 C60  OS1   O  OS    0  -0.677  -5.0732  -3.0965  -1.7579
 C60  OS2   O  OS    0  -0.678  -6.6971  -2.8136   0.1305
 C60  CNF   C  CH2   0  -0.615  -4.1550  -2.1575   0.5461
 C60  CAF   C  CH1   0  -0.392  -3.8996  -0.8369  -0.1908
 C60  CBF   C  CH2   0  -0.505  -5.1278   0.0725  -0.2732
 C60  C1F   C  CR6   0   0.131  -4.8623   1.3087  -1.0878
 C60  C2F   C  CR16  0  -0.308  -4.8468   1.2321  -2.4797
 C60  C3F   C  CR16  0  -0.241  -4.6045   2.3584  -3.2532
 C60  C4F   C  CR16  0  -0.267  -4.3741   3.5848  -2.6428
 C60  C5F   C  CR16  0  -0.235  -4.3850   3.6721  -1.2577
 C60  C6F   C  CR16  0  -0.298  -4.6245   2.5419  -0.4874
 C60  CF    C  C     0   0.600  -2.7714  -0.1693   0.5900
 C60  OF    O  O     0  -0.471  -2.9891   0.4752   1.6013
 C60  NH    N  NH1   0  -0.620  -1.5387  -0.4214   0.1129
 C60  CAH   C  CH1   0  -0.240  -0.3347  -0.1457   0.8510
 C60  CBH   C  CH2   0  -0.527   0.3901  -1.4495   1.2222
 C60  C1H   C  CR5   0   0.317  -0.4785  -2.3723   2.0055
 C60  N1H   N  NR15  0  -0.616  -0.5189  -3.7199   1.7788
 C60  C2H   C  CR15  0  -0.247  -1.3651  -2.1707   3.0298
 C60  N2H   N  N     0  -0.436  -1.9294  -3.3537   3.4183
 C60  C3H   C  CR15  0   0.068  -1.3942  -4.2654   2.6477
 C60  CH    C  C     0   0.580   0.6134   0.7154   0.0205
 C60  OH    O  O     0  -0.485   0.7823   0.4884  -1.1671
 C60  NC    N  NH1   0  -0.640   1.2568   1.6610   0.7192
 C60  CAC   C  CH1   0  -0.123   2.2342   2.5868   0.1748
 C60  CBC   C  CH2   0  -0.416   1.8172   4.0247   0.4741
 C60  C1C   C  CH1   0  -0.223   0.4756   4.4399  -0.1273
 C60  C2C   C  CH2   0  -0.411   0.0897   5.8389   0.3549
 C60  C3C   C  CH2   0  -0.434  -1.2411   6.3026  -0.2274
 C60  C4C   C  CH2   0  -0.430  -1.2282   6.2521  -1.7506
 C60  C5C   C  CH2   0  -0.436  -0.8442   4.8633  -2.2473
 C60  C6C   C  CH2   0  -0.424   0.4799   4.3923  -1.6556
 C60  CC    C  CH1   0   0.053   3.6406   2.2637   0.7065
 C60  OC    O  OH1   0  -0.661   3.7005   2.4337   2.1094
 C60  CNV   C  CH2   0  -0.461   4.1126   0.8870   0.2423
 C60  CAV   C  CH1   0  -0.366   5.6271   0.6583   0.3164
 C60  CBV   C  CH1   0  -0.232   6.2455   0.6985   1.7351
 C60  C1V   C  CH3   0  -0.653   5.6827  -0.3387   2.7017
 C60  C2V   C  CH3   0  -0.662   7.7688   0.5992   1.6906
 C60  CV    C  C     0   0.570   5.9683  -0.6494  -0.3801
 C60  OV    O  O     0  -0.501   5.3533  -1.6874  -0.1651
 C60  NT    N  NH1   0  -0.639   7.0023  -0.5928  -1.2337
 C60  C1T   C  CH2   0  -0.237   7.5620  -1.7527  -1.8950
 C60  C2T   C  CH2   0  -0.465   8.9502  -1.4406  -2.4318
 C60  C3T   C  CH2   0  -0.423   9.6026  -2.6475  -3.0925
 C60  C4T   C  CH3   0  -0.661  10.9930  -2.3331  -3.6266
 C60  HS21  H  HCH3  0   0.252  -4.3540  -4.3675   2.2271
 C60  HS22  H  HCH3  0   0.257  -6.0997  -4.6480   2.1070
 C60  HS23  H  HCH3  0   0.262  -4.9747  -6.0003   2.0595
 C60  HS31  H  HCH3  0   0.262  -3.5434  -6.4133  -0.0267
 C60  HS32  H  HCH3  0   0.259  -3.5887  -5.2748  -1.3680
 C60  HS33  H  HCH3  0   0.236  -2.8489  -4.8186   0.1739
 C60  HS41  H  HCH3  0   0.256  -7.1354  -5.4513  -0.0793
 C60  HS42  H  HCH3  0   0.253  -6.1193  -5.6812  -1.5140
 C60  HS43  H  HCH3  0   0.260  -5.9935  -6.7891  -0.1533
 C60  HNF1  H  HCH2  0   0.315  -4.5363  -1.9922   1.5541
 C60  HNF2  H  HCH2  0   0.308  -3.2250  -2.7235   0.6211
 C60  HAF   H  HCH1  0   0.290  -3.5539  -1.0718  -1.2011
 C60  HBF1  H  HCH2  0   0.264  -5.9511  -0.4760  -0.7309
 C60  HBF2  H  HCH2  0   0.257  -5.4511   0.3378   0.7344
 C60  H2F   H  HCR6  0   0.245  -5.0369   0.2805  -2.9646
 C60  H3F   H  HCR6  0   0.252  -4.6014   2.2801  -4.3329
 C60  H4F   H  HCR6  0   0.251  -4.1854   4.4652  -3.2436
 C60  H5F   H  HCR6  0   0.250  -4.2028   4.6233  -0.7733
 C60  H6F   H  HCR6  0   0.244  -4.6320   2.6199   0.5924
 C60  HNH   H  HNH1  0   0.404  -1.4478  -0.9517  -0.7402
 C60  HAH   H  HCH1  0   0.290  -0.6240   0.3796   1.7614
 C60  HBH1  H  HCH2  0   0.272   0.7208  -1.9455   0.3058
 C60  HBH2  H  HCH2  0   0.275   1.2962  -1.2004   1.7824
 C60  HNH1  H  HNR5  0   0.418   0.0219  -4.2230   1.0922
 C60  H2H   H  HCR5  0   0.253  -1.6361  -1.2352   3.4936
 C60  H3H   H  HCR5  0   0.282  -1.5986  -5.3247   2.6751
 C60  HNC   H  HNH1  0   0.400   0.9619   1.8207   1.6707
 C60  HAC   H  HCH1  0   0.262   2.2580   2.4372  -0.9052
 C60  HBC1  H  HCH2  0   0.230   1.7871   4.1729   1.5585
 C60  HBC2  H  HCH2  0   0.225   2.5991   4.6921   0.0951
 C60  H1C   H  HCH1  0   0.207  -0.2979   3.7464   0.2289
 C60  H2C1  H  HCH2  0   0.222   0.0448   5.8514   1.4479
 C60  H2C2  H  HCH2  0   0.203   0.8781   6.5474   0.0712
 C60  H3C1  H  HCH2  0   0.207  -2.0444   5.6590   0.1491
 C60  H3C2  H  HCH2  0   0.224  -1.4699   7.3141   0.1177
 C60  H4C1  H  HCH2  0   0.222  -2.2053   6.5388  -2.1488
 C60  H4C2  H  HCH2  0   0.206  -0.5106   6.9875  -2.1313
 C60  H5C1  H  HCH2  0   0.224  -1.6321   4.1533  -1.9752
 C60  H5C2  H  HCH2  0   0.220  -0.7876   4.8535  -3.3389
 C60  H6C1  H  HCH2  0   0.202   1.2980   5.0216  -2.0287
 C60  H6C2  H  HCH2  0   0.229   0.6860   3.3775  -2.0059
 C60  HNV1  H  HCH2  0   0.230   3.5745   0.0986   0.7765
 C60  HNV2  H  HCH2  0   0.249   3.8141   0.7774  -0.8042
 C60  HAV   H  HCH1  0   0.248   6.0975   1.4760  -0.2433
 C60  HBV   H  HCH1  0   0.244   6.0047   1.6858   2.1330
 C60  H1V1  H  HCH3  0   0.223   5.9631  -1.3529   2.4187
 C60  H1V2  H  HCH3  0   0.226   6.0718  -0.1567   3.7048
 C60  H1V3  H  HCH3  0   0.211   4.5950  -0.3106   2.7730
 C60  H2V1  H  HCH3  0   0.225   8.2019   1.3292   1.0038
 C60  H2V2  H  HCH3  0   0.231   8.1868   0.7951   2.6794
 C60  H2V3  H  HCH3  0   0.220   8.1126  -0.3910   1.3855
 C60  HNT   H  HNH1  0   0.396   7.4507   0.2962  -1.3840
 C60  H1T1  H  HCH2  0   0.229   7.6191  -2.5784  -1.1821
 C60  H1T2  H  HCH2  0   0.227   6.9120  -2.0837  -2.7117
 C60  H2T1  H  HCH2  0   0.227   8.8881  -0.6184  -3.1528
 C60  H2T2  H  HCH2  0   0.226   9.5815  -1.0890  -1.6092
 C60  H3T1  H  HCH2  0   0.218   9.6647  -3.4665  -2.3700
 C60  H3T2  H  HCH2  0   0.218   8.9680  -3.0063  -3.9083
 C60  H4T1  H  HCH3  0   0.219  10.9559  -1.5519  -4.3874
 C60  H4T2  H  HCH3  0   0.218  11.6507  -1.9841  -2.8282
 C60  H4T3  H  HCH3  0   0.229  11.4564  -3.2114  -4.0764
 C60  H62   H  HCH1  0   0.231   4.3122   3.0209   0.2865
 C60  H63   H  HOH1  0   0.441   3.3471   1.6443   2.5313

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
_chem_comp_bond.value_dist_neutron
 C60  CS1  CS2   single    1.524  0.020  1.524
 C60  CS1  CS3   single    1.524  0.020  1.524
 C60  CS1  CS4   single    1.528  0.020  1.528
 C60  CS1  SS    single    1.831  0.020  1.831
 C60  CS2  HS21  single    0.970  0.020  1.090
 C60  CS2  HS22  single    0.970  0.020  1.090
 C60  CS2  HS23  single    0.970  0.020  1.090
 C60  CS3  HS31  single    0.970  0.020  1.090
 C60  CS3  HS32  single    0.970  0.020  1.090
 C60  CS3  HS33  single    0.970  0.020  1.090
 C60  CS4  HS41  single    0.970  0.020  1.090
 C60  CS4  HS42  single    0.970  0.020  1.090
 C60  CS4  HS43  single    0.970  0.020  1.090
 C60  SS   OS1   double    1.467  0.020  1.467
 C60  SS   OS2   double    1.467  0.020  1.467
 C60  SS   CNF   single    1.806  0.020  1.806
 C60  CNF  CAF   single    1.534  0.020  1.534
 C60  CNF  HNF1  single    0.970  0.020  1.090
 C60  CNF  HNF2  single    0.970  0.020  1.090
 C60  CAF  CBF   single    1.531  0.020  1.531
 C60  CAF  CF    single    1.526  0.020  1.526
 C60  CAF  HAF   single    0.970  0.020  1.090
 C60  CBF  C1F   single    1.504  0.020  1.504
 C60  CBF  HBF1  single    0.970  0.020  1.090
 C60  CBF  HBF2  single    0.970  0.020  1.090
 C60  C1F  C2F   aromatic  1.394  0.020  1.394
 C60  C1F  C6F   aromatic  1.392  0.020  1.392
 C60  C2F  C3F   aromatic  1.388  0.020  1.388
 C60  C2F  H2F   single    0.930  0.020  1.080
 C60  C3F  C4F   aromatic  1.389  0.020  1.389
 C60  C3F  H3F   single    0.930  0.020  1.080
 C60  C4F  C5F   aromatic  1.388  0.020  1.388
 C60  C4F  H4F   single    0.930  0.020  1.080
 C60  C5F  C6F   aromatic  1.389  0.020  1.389
 C60  C5F  H5F   single    0.930  0.020  1.080
 C60  C6F  H6F   single    0.930  0.020  1.080
 C60  CF   OF    double    1.219  0.020  1.219
 C60  CF   NH    single    1.346  0.020  1.346
 C60  NH   CAH   single    1.439  0.020  1.439
 C60  NH   HNH   single    0.860  0.020  1.020
 C60  CAH  CBH   single    1.537  0.020  1.537
 C60  CAH  CH    single    1.526  0.020  1.526
 C60  CAH  HAH   single    0.970  0.020  1.090
 C60  CBH  C1H   single    1.490  0.020  1.490
 C60  CBH  HBH1  single    0.970  0.020  1.090
 C60  CBH  HBH2  single    0.970  0.020  1.090
 C60  C1H  N1H   aromatic  1.367  0.020  1.367
 C60  C1H  C2H   aromatic  1.370  0.020  1.370
 C60  N1H  C3H   aromatic  1.349  0.020  1.349
 C60  N1H  HNH1  single    0.860  0.020  1.020
 C60  C2H  N2H   aromatic  1.367  0.020  1.367
 C60  C2H  H2H   single    0.930  0.020  1.080
 C60  N2H  C3H   aromatic  1.308  0.020  1.308
 C60  C3H  H3H   single    0.930  0.020  1.080
 C60  CH   OH    double    1.221  0.020  1.221
 C60  CH   NC    single    1.340  0.020  1.340
 C60  NC   CAC   single    1.452  0.020  1.452
 C60  NC   HNC   single    0.860  0.020  1.020
 C60  CAC  CBC   single    1.527  0.020  1.527
 C60  CAC  CC    single    1.538  0.020  1.538
 C60  CAC  HAC   single    0.970  0.020  1.090
 C60  CBC  C1C   single    1.528  0.020  1.528
 C60  CBC  HBC1  single    0.970  0.020  1.090
 C60  CBC  HBC2  single    0.970  0.020  1.090
 C60  C1C  C2C   single    1.529  0.020  1.529
 C60  C1C  C6C   single    1.529  0.020  1.529
 C60  C1C  H1C   single    0.970  0.020  1.090
 C60  C2C  C3C   single    1.525  0.020  1.525
 C60  C2C  H2C1  single    0.970  0.020  1.090
 C60  C2C  H2C2  single    0.970  0.020  1.090
 C60  C3C  C4C   single    1.524  0.020  1.524
 C60  C3C  H3C1  single    0.970  0.020  1.090
 C60  C3C  H3C2  single    0.970  0.020  1.090
 C60  C4C  C5C   single    1.524  0.020  1.524
 C60  C4C  H4C1  single    0.970  0.020  1.090
 C60  C4C  H4C2  single    0.970  0.020  1.090
 C60  C5C  C6C   single    1.525  0.020  1.525
 C60  C5C  H5C1  single    0.970  0.020  1.090
 C60  C5C  H5C2  single    0.970  0.020  1.090
 C60  C6C  H6C1  single    0.970  0.020  1.090
 C60  C6C  H6C2  single    0.970  0.020  1.090
 C60  CC   OC    single    1.414  0.020  1.414
 C60  CC   CNV   single    1.528  0.020  1.528
 C60  CNV  CAV   single    1.533  0.020  1.533
 C60  CNV  HNV1  single    0.970  0.020  1.090
 C60  CNV  HNV2  single    0.970  0.020  1.090
 C60  CAV  CBV   single    1.548  0.020  1.548
 C60  CAV  CV    single    1.520  0.020  1.520
 C60  CAV  HAV   single    0.970  0.020  1.090
 C60  CBV  C1V   single    1.525  0.020  1.525
 C60  CBV  C2V   single    1.527  0.020  1.527
 C60  CBV  HBV   single    0.970  0.020  1.090
 C60  C1V  H1V1  single    0.970  0.020  1.090
 C60  C1V  H1V2  single    0.970  0.020  1.090
 C60  C1V  H1V3  single    0.970  0.020  1.090
 C60  C2V  H2V1  single    0.970  0.020  1.090
 C60  C2V  H2V2  single    0.970  0.020  1.090
 C60  C2V  H2V3  single    0.970  0.020  1.090
 C60  CV   OV    double    1.226  0.020  1.226
 C60  CV   NT    single    1.342  0.020  1.342
 C60  NT   C1T   single    1.448  0.020  1.448
 C60  NT   HNT   single    0.860  0.020  1.020
 C60  C1T  C2T   single    1.521  0.020  1.521
 C60  C1T  H1T1  single    0.970  0.020  1.090
 C60  C1T  H1T2  single    0.970  0.020  1.090
 C60  C2T  C3T   single    1.523  0.020  1.523
 C60  C2T  H2T1  single    0.970  0.020  1.090
 C60  C2T  H2T2  single    0.970  0.020  1.090
 C60  C3T  C4T   single    1.522  0.020  1.522
 C60  C3T  H3T1  single    0.970  0.020  1.090
 C60  C3T  H3T2  single    0.970  0.020  1.090
 C60  C4T  H4T1  single    0.970  0.020  1.090
 C60  C4T  H4T2  single    0.970  0.020  1.090
 C60  C4T  H4T3  single    0.970  0.020  1.090
 C60  CC   H62   single    0.970  0.020  1.090
 C60  OC   H63   single    0.850  0.020  0.980

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  SS    CS1  CS4   105.16  3.000
 C60  SS    CS1  CS3   109.45  3.000
 C60  CS4   CS1  CS3   110.38  3.000
 C60  SS    CS1  CS2   108.61  3.000
 C60  CS4   CS1  CS2   111.21  3.000
 C60  CS3   CS1  CS2   111.79  3.000
 C60  HS23  CS2  HS22  107.61  3.000
 C60  HS23  CS2  HS21  107.07  3.000
 C60  HS22  CS2  HS21  108.73  3.000
 C60  HS23  CS2  CS1   108.51  3.000
 C60  HS22  CS2  CS1   112.03  3.000
 C60  HS21  CS2  CS1   112.66  3.000
 C60  HS33  CS3  HS32  108.68  3.000
 C60  HS33  CS3  HS31  106.84  3.000
 C60  HS32  CS3  HS31  107.73  3.000
 C60  HS33  CS3  CS1   113.01  3.000
 C60  HS32  CS3  CS1   112.12  3.000
 C60  HS31  CS3  CS1   108.20  3.000
 C60  HS43  CS4  HS42  107.59  3.000
 C60  HS43  CS4  HS41  107.79  3.000
 C60  HS42  CS4  HS41  108.96  3.000
 C60  HS43  CS4  CS1   108.30  3.000
 C60  HS42  CS4  CS1   111.87  3.000
 C60  HS41  CS4  CS1   112.15  3.000
 C60  CNF   SS   OS2   108.16  3.000
 C60  CNF   SS   OS1   107.80  3.000
 C60  OS2   SS   OS1   117.41  3.000
 C60  CNF   SS   CS1   106.39  3.000
 C60  OS2   SS   CS1   108.01  3.000
 C60  OS1   SS   CS1   108.55  3.000
 C60  HNF2  CNF  HNF1  108.25  3.000
 C60  HNF2  CNF  CAF   109.73  3.000
 C60  HNF1  CNF  CAF   111.83  3.000
 C60  HNF2  CNF  SS    107.55  3.000
 C60  HNF1  CNF  SS    107.39  3.000
 C60  CAF   CNF  SS    111.92  3.000
 C60  HAF   CAF  CF    109.45  3.000
 C60  HAF   CAF  CBF   109.37  3.000
 C60  CF    CAF  CBF   111.16  3.000
 C60  HAF   CAF  CNF   108.16  3.000
 C60  CF    CAF  CNF   104.72  3.000
 C60  CBF   CAF  CNF   113.82  3.000
 C60  HBF2  CBF  HBF1  106.64  3.000
 C60  HBF2  CBF  C1F   110.65  3.000
 C60  HBF1  CBF  C1F   108.63  3.000
 C60  HBF2  CBF  CAF   109.42  3.000
 C60  HBF1  CBF  CAF   109.25  3.000
 C60  C1F   CBF  CAF   112.08  3.000
 C60  C6F   C1F  C2F   118.52  3.000
 C60  C6F   C1F  CBF   121.64  3.000
 C60  C2F   C1F  CBF   119.84  3.000
 C60  H2F   C2F  C3F   119.57  3.000
 C60  H2F   C2F  C1F   119.50  3.000
 C60  C3F   C2F  C1F   120.92  3.000
 C60  H3F   C3F  C4F   120.11  3.000
 C60  H3F   C3F  C2F   119.85  3.000
 C60  C4F   C3F  C2F   120.04  3.000
 C60  H4F   C4F  C5F   120.27  3.000
 C60  H4F   C4F  C3F   120.21  3.000
 C60  C5F   C4F  C3F   119.52  3.000
 C60  H5F   C5F  C6F   119.72  3.000
 C60  H5F   C5F  C4F   120.03  3.000
 C60  C6F   C5F  C4F   120.25  3.000
 C60  H6F   C6F  C5F   119.72  3.000
 C60  H6F   C6F  C1F   119.53  3.000
 C60  C5F   C6F  C1F   120.75  3.000
 C60  NH    CF   OF    123.84  3.000
 C60  NH    CF   CAF   114.46  3.000
 C60  OF    CF   CAF   121.59  3.000
 C60  HNH   NH   CAH   117.34  3.000
 C60  HNH   NH   CF    118.75  3.000
 C60  CAH   NH   CF    123.28  3.000
 C60  HAH   CAH  CH    110.33  3.000
 C60  HAH   CAH  CBH   109.40  3.000
 C60  CH    CAH  CBH   108.48  3.000
 C60  HAH   CAH  NH    107.38  3.000
 C60  CH    CAH  NH    110.40  3.000
 C60  CBH   CAH  NH    110.85  3.000
 C60  HBH2  CBH  HBH1  106.38  3.000
 C60  HBH2  CBH  C1H   110.78  3.000
 C60  HBH1  CBH  C1H   109.63  3.000
 C60  HBH2  CBH  CAH   108.73  3.000
 C60  HBH1  CBH  CAH   108.97  3.000
 C60  C1H   CBH  CAH   112.17  3.000
 C60  C2H   C1H  N1H   104.48  3.000
 C60  C2H   C1H  CBH   132.80  3.000
 C60  N1H   C1H  CBH   122.73  3.000
 C60  HNH1  N1H  C3H   125.80  3.000
 C60  HNH1  N1H  C1H   126.07  3.000
 C60  C3H   N1H  C1H   108.12  3.000
 C60  H2H   C2H  N2H   121.63  3.000
 C60  H2H   C2H  C1H   127.72  3.000
 C60  N2H   C2H  C1H   110.64  3.000
 C60  C3H   N2H  C2H   105.47  3.000
 C60  H3H   C3H  N2H   126.27  3.000
 C60  H3H   C3H  N1H   122.43  3.000
 C60  N2H   C3H  N1H   111.29  3.000
 C60  NC    CH   OH    124.88  3.000
 C60  NC    CH   CAH   114.36  3.000
 C60  OH    CH   CAH   120.69  3.000
 C60  HNC   NC   CAC   116.70  3.000
 C60  HNC   NC   CH    117.58  3.000
 C60  CAC   NC   CH    125.27  3.000
 C60  HAC   CAC  CC    107.08  3.000
 C60  HAC   CAC  CBC   109.22  3.000
 C60  CC    CAC  CBC   112.33  3.000
 C60  HAC   CAC  NC    107.37  3.000
 C60  CC    CAC  NC    110.61  3.000
 C60  CBC   CAC  NC    110.07  3.000
 C60  HBC2  CBC  HBC1  106.25  3.000
 C60  HBC2  CBC  C1C   108.96  3.000
 C60  HBC1  CBC  C1C   109.21  3.000
 C60  HBC2  CBC  CAC   108.12  3.000
 C60  HBC1  CBC  CAC   109.21  3.000
 C60  C1C   CBC  CAC   114.75  3.000
 C60  H1C   C1C  C6C   107.85  3.000
 C60  H1C   C1C  C2C   107.32  3.000
 C60  C6C   C1C  C2C   110.14  3.000
 C60  H1C   C1C  CBC   108.62  3.000
 C60  C6C   C1C  CBC   112.49  3.000
 C60  C2C   C1C  CBC   110.25  3.000
 C60  H2C2  C2C  H2C1  106.28  3.000
 C60  H2C2  C2C  C3C   109.39  3.000
 C60  H2C1  C2C  C3C   110.01  3.000
 C60  H2C2  C2C  C1C   109.14  3.000
 C60  H2C1  C2C  C1C   109.62  3.000
 C60  C3C   C2C  C1C   112.21  3.000
 C60  H3C2  C3C  H3C1  106.36  3.000
 C60  H3C2  C3C  C4C   110.36  3.000
 C60  H3C1  C3C  C4C   109.27  3.000
 C60  H3C2  C3C  C2C   110.09  3.000
 C60  H3C1  C3C  C2C   109.27  3.000
 C60  C4C   C3C  C2C   111.36  3.000
 C60  H4C2  C4C  H4C1  106.42  3.000
 C60  H4C2  C4C  C5C   109.47  3.000
 C60  H4C1  C4C  C5C   110.20  3.000
 C60  H4C2  C4C  C3C   109.30  3.000
 C60  H4C1  C4C  C3C   110.35  3.000
 C60  C5C   C4C  C3C   110.98  3.000
 C60  H5C2  C5C  H5C1  106.24  3.000
 C60  H5C2  C5C  C6C   109.86  3.000
 C60  H5C1  C5C  C6C   109.15  3.000
 C60  H5C2  C5C  C4C   110.28  3.000
 C60  H5C1  C5C  C4C   109.18  3.000
 C60  C6C   C5C  C4C   111.95  3.000
 C60  H6C2  C6C  H6C1  106.43  3.000
 C60  H6C2  C6C  C5C   109.03  3.000
 C60  H6C1  C6C  C5C   109.77  3.000
 C60  H6C2  C6C  C1C   110.47  3.000
 C60  H6C1  C6C  C1C   108.91  3.000
 C60  C5C   C6C  C1C   112.07  3.000
 C60  H62   CC   CNV   108.48  3.000
 C60  H62   CC   OC    105.73  3.000
 C60  CNV   CC   OC    113.37  3.000
 C60  H62   CC   CAC   106.42  3.000
 C60  CNV   CC   CAC   111.52  3.000
 C60  OC    CC   CAC   110.88  3.000
 C60  H63   OC   CC    108.71  3.000
 C60  HNV2  CNV  HNV1  105.12  3.000
 C60  HNV2  CNV  CAV   107.51  3.000
 C60  HNV1  CNV  CAV   110.78  3.000
 C60  HNV2  CNV  CC    107.27  3.000
 C60  HNV1  CNV  CC    110.44  3.000
 C60  CAV   CNV  CC    115.14  3.000
 C60  HAV   CAV  CV    108.13  3.000
 C60  HAV   CAV  CBV   106.07  3.000
 C60  CV    CAV  CBV   110.64  3.000
 C60  HAV   CAV  CNV   106.72  3.000
 C60  CV    CAV  CNV   109.14  3.000
 C60  CBV   CAV  CNV   115.78  3.000
 C60  HBV   CBV  C2V   106.83  3.000
 C60  HBV   CBV  C1V   107.62  3.000
 C60  C2V   CBV  C1V   110.01  3.000
 C60  HBV   CBV  CAV   105.63  3.000
 C60  C2V   CBV  CAV   111.71  3.000
 C60  C1V   CBV  CAV   114.56  3.000
 C60  H1V3  C1V  H1V2  106.93  3.000
 C60  H1V3  C1V  H1V1  107.31  3.000
 C60  H1V2  C1V  H1V1  107.59  3.000
 C60  H1V3  C1V  CBV   113.08  3.000
 C60  H1V2  C1V  CBV   109.73  3.000
 C60  H1V1  C1V  CBV   111.93  3.000
 C60  H2V3  C2V  H2V2  107.18  3.000
 C60  H2V3  C2V  H2V1  107.80  3.000
 C60  H2V2  C2V  H2V1  107.34  3.000
 C60  H2V3  C2V  CBV   112.42  3.000
 C60  H2V2  C2V  CBV   110.12  3.000
 C60  H2V1  C2V  CBV   111.75  3.000
 C60  NT    CV   OV    122.27  3.000
 C60  NT    CV   CAV   115.34  3.000
 C60  OV    CV   CAV   122.38  3.000
 C60  HNT   NT   C1T   117.84  3.000
 C60  HNT   NT   CV    118.37  3.000
 C60  C1T   NT   CV    123.69  3.000
 C60  H1T2  C1T  H1T1  106.82  3.000
 C60  H1T2  C1T  C2T   109.91  3.000
 C60  H1T1  C1T  C2T   109.75  3.000
 C60  H1T2  C1T  NT    110.69  3.000
 C60  H1T1  C1T  NT    109.13  3.000
 C60  C2T   C1T  NT    110.47  3.000
 C60  H2T2  C2T  H2T1  106.63  3.000
 C60  H2T2  C2T  C3T   109.48  3.000
 C60  H2T1  C2T  C3T   109.49  3.000
 C60  H2T2  C2T  C1T   109.08  3.000
 C60  H2T1  C2T  C1T   109.56  3.000
 C60  C3T   C2T  C1T   112.43  3.000
 C60  H3T2  C3T  H3T1  106.25  3.000
 C60  H3T2  C3T  C4T   109.62  3.000
 C60  H3T1  C3T  C4T   109.54  3.000
 C60  H3T2  C3T  C2T   109.57  3.000
 C60  H3T1  C3T  C2T   109.34  3.000
 C60  C4T   C3T  C2T   112.33  3.000
 C60  H4T3  C4T  H4T2  107.65  3.000
 C60  H4T3  C4T  H4T1  107.68  3.000
 C60  H4T2  C4T  H4T1  107.55  3.000
 C60  H4T3  C4T  C3T   111.51  3.000
 C60  H4T2  C4T  C3T   111.08  3.000
 C60  H4T1  C4T  C3T   111.19  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_01  C4F   C3F  C2F  C1F     0.00   0.0  0
 C60  CONST_02  C4F   C5F  C6F  C1F     0.00   0.0  0
 C60  CONST_03  C5F   C6F  C1F  C2F     0.00   0.0  0
 C60  CONST_04  C5F   C4F  C3F  C2F     0.00   0.0  0
 C60  CONST_05  C6F   C1F  C2F  C3F     0.00   0.0  0
 C60  CONST_06  C6F   C5F  C4F  C3F     0.00   0.0  0
 C60  CONST_07  N2H   C3H  N1H  C1H     0.00   0.0  0
 C60  CONST_08  C3H   N2H  C2H  C1H     0.00   0.0  0
 C60  CONST_09  N2H   C2H  C1H  N1H     0.00   0.0  0
 C60  CONST_10  C2H   N2H  C3H  N1H     0.00   0.0  0
 C60  CONST_11  C3H   N1H  C1H  C2H     0.00   0.0  0
 C60  CONST_12  C3F   C2F  C1F  CBF   180.00   0.0  0
 C60  CONST_13  C5F   C6F  C1F  CBF   180.00   0.0  0
 C60  CONST_14  C3H   N1H  C1H  CBH   180.00   0.0  0
 C60  CONST_15  N2H   C2H  C1H  CBH   180.00   0.0  0
 C60  CONST_16  H3F   C3F  C2F  C1F   180.00   0.0  0
 C60  CONST_17  H5F   C5F  C6F  C1F   180.00   0.0  0
 C60  CONST_18  H6F   C6F  C1F  C2F   180.00   0.0  0
 C60  CONST_19  H4F   C4F  C3F  C2F   180.00   0.0  0
 C60  CONST_20  H2F   C2F  C3F  C4F   180.00   0.0  0
 C60  CONST_21  H3H   C3H  N1H  C1H   180.00   0.0  0
 C60  CONST_22  H2H   C2H  C1H  N1H   180.00   0.0  0
 C60  CONST_23  HNH1  N1H  C1H  C2H   180.00   0.0  0
 C60  CONST_24  CAH   NH   CF   CAF   180.00   0.0  0
 C60  CONST_25  CAH   NH   CF   OF      0.00   0.0  0
 C60  CONST_26  CAC   NC   CH   CAH   180.00   0.0  0
 C60  CONST_27  CAC   NC   CH   OH      0.00   0.0  0
 C60  CONST_28  C1T   NT   CV   CAV   180.00   0.0  0
 C60  CONST_29  C1T   NT   CV   OV      0.00   0.0  0
 C60  CONST_30  HNH   NH   CF   CAF     0.00   0.0  0
 C60  CONST_31  HNC   NC   CH   CAH     0.00   0.0  0
 C60  CONST_32  HNT   NT   CV   CAV     0.00   0.0  0
 C60  Var_01    C4C   C3C  C2C  C1C   -55.75  30.0  1
 C60  Var_02    C4C   C5C  C6C  C1C    54.81  30.0  1
 C60  Var_03    C5C   C4C  C3C  C2C    54.67  30.0  1
 C60  Var_04    C6C   C5C  C4C  C3C   -54.41  30.0  1
 C60  Var_05    C2F   C1F  CBF  CAF    77.44  30.0  2
 C60  Var_06    N1H   C1H  CBH  CAH   137.90  30.0  2
 C60  Var_07    CAF   CNF  SS   CS1   156.65  30.0  3
 C60  Var_08    OS1   SS   CS1  CS2   171.54  30.0  3
 C60  Var_09    C2T   C1T  NT   CV   -162.28  30.0  3
 C60  Var_10    C3T   C2T  C1T  NT    177.89  30.0  3
 C60  Var_11    C4T   C3T  C2T  C1T  -179.89  30.0  3
 C60  Var_12    HS31  CS3  CS1  CS2    64.39  30.0  3
 C60  Var_13    HS41  CS4  CS1  CS2    54.96  30.0  3
 C60  Var_14    HS21  CS2  CS1  CS3    57.09  30.0  3
 C60  Var_15    H1V1  C1V  CBV  CAV    68.11  30.0  3
 C60  Var_16    H2V1  C2V  CBV  CAV    51.46  30.0  3
 C60  Var_17    H4T1  C4T  C3T  C2T   -61.10  30.0  3

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  CAF  CNF  CBF  CF   negativ
 C60  chir_02  CAH  NH   CBH  CH   negativ
 C60  chir_03  CAC  NC   CBC  CC   negativ
 C60  chir_04  C1C  CBC  C2C  C6C  negativ
 C60  chir_05  CC   OC   CNV  CAC  negativ
 C60  chir_06  CAV  CNV  CBV  CV   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  CBH   0.020
 C60  plan-1  C1H   0.020
 C60  plan-1  N1H   0.020
 C60  plan-1  C2H   0.020
 C60  plan-1  N2H   0.020
 C60  plan-1  C3H   0.020
 C60  plan-1  HNH1  0.020
 C60  plan-1  H2H   0.020
 C60  plan-1  H3H   0.020
 C60  plan-2  CBF   0.020
 C60  plan-2  C1F   0.020
 C60  plan-2  C2F   0.020
 C60  plan-2  C3F   0.020
 C60  plan-2  C4F   0.020
 C60  plan-2  C5F   0.020
 C60  plan-2  C6F   0.020
 C60  plan-2  H2F   0.020
 C60  plan-2  H3F   0.020
 C60  plan-2  H4F   0.020
 C60  plan-2  H5F   0.020
 C60  plan-2  H6F   0.020
 C60  plan-3  CAF   0.020
 C60  plan-3  CF    0.020
 C60  plan-3  OF    0.020
 C60  plan-3  NH    0.020
 C60  plan-3  CAH   0.020
 C60  plan-3  HNH   0.020
 C60  plan-4  CAH   0.020
 C60  plan-4  CH    0.020
 C60  plan-4  OH    0.020
 C60  plan-4  NC    0.020
 C60  plan-4  CAC   0.020
 C60  plan-4  HNC   0.020
 C60  plan-5  CAV   0.020
 C60  plan-5  CV    0.020
 C60  plan-5  OV    0.020
 C60  plan-5  NT    0.020
 C60  plan-5  C1T   0.020
 C60  plan-5  HNT   0.020

