# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 11:35:09 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H]1CCc2oc(CCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC3CCCCC3)NC1=O)nn2
#
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
 V64  V64  'tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate'  ligand  90  42  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_V64
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
 V64  O42  O  O     0  -0.499   4.8963   0.6934  -0.9311
 V64  C36  C  C     0   0.779   4.3034   0.0281  -0.1083
 V64  O37  O  O2    0  -0.503   4.6011  -0.0906   1.1792
 V64  C38  C  CT    0   0.194   5.6970   0.6358   1.8016
 V64  C39  C  CH3   0  -0.684   5.5810   0.2398   3.2678
 V64  C40  C  CH3   0  -0.707   7.0355   0.1716   1.2419
 V64  C41  C  CH3   0  -0.699   5.5076   2.1413   1.6577
 V64  C02  C  C     0   0.534   2.1479   0.6728  -2.1747
 V64  N18  N  NH1   0  -0.634  -3.6929  -0.4339   2.2592
 V64  C27  C  CH1   0  -0.163   2.6740  -0.7094  -1.7511
 V64  C28  C  CH2   0  -0.502   1.4889  -1.6728  -1.8398
 V64  C29  C  CH2   0  -0.523   1.8072  -3.1360  -1.5083
 V64  N35  N  NH1   0  -0.687   3.2051  -0.7060  -0.4111
 V64  N1   N  N     0  -0.303  -0.0057  -4.7970  -2.0120
 V64  N2   N  N     0  -0.309  -1.1916  -5.1214  -1.3944
 V64  C4   C  CR5   0   0.468  -1.2764  -4.3906  -0.3411
 V64  O1   O  O     0  -0.409  -0.2009  -3.5913  -0.2180
 V64  C6   C  CR5   0   0.459   0.5509  -3.8911  -1.2933
 V64  C1   C  CH2   0  -0.515  -2.3436  -4.3191   0.6827
 V64  C2   C  CH2   0  -0.432  -2.9782  -2.9285   0.7838
 V64  C3   C  CH2   0  -0.465  -3.9686  -2.8459   1.9406
 V64  C5   C  CH2   0  -0.259  -4.6600  -1.4939   2.0667
 V64  N13  N  NH1   0  -0.632  -0.8569   3.6215   0.2404
 V64  C14  C  CH1   0  -0.114  -1.5838   4.0019   1.4492
 V64  C15  C  CH2   0  -0.423  -2.8504   3.1655   1.6695
 V64  C16  C  CH2   0  -0.601  -2.6239   1.6865   1.9390
 V64  C17  C  C     0   0.589  -3.8879   0.8486   1.9010
 V64  O23  O  O     0  -0.493  -4.9707   1.2754   1.5273
 V64  C24  C  CH2   0  -0.139  -0.7144   4.0950   2.6947
 V64  O25  O  OH1   0  -0.657   0.3908   4.9187   2.4128
 V64  N03  N  NH1   0  -0.651   1.4819   1.3008  -1.2001
 V64  C04  C  CH1   0  -0.159   0.6130   2.4462  -1.3148
 V64  C12  C  C     0   0.569   0.0504   2.6519   0.1084
 V64  O26  O  O     0  -0.488   0.4325   1.9369   1.0255
 V64  C05  C  CH2   0  -0.468  -0.4922   2.2517  -2.3666
 V64  C06  C  CH1   0  -0.209  -1.3809   1.0178  -2.1349
 V64  C07  C  CH2   0  -0.439  -1.3518   0.0541  -3.3229
 V64  C08  C  CH2   0  -0.425  -2.1687  -1.2031  -3.0495
 V64  C09  C  CH2   0  -0.420  -3.6103  -0.8588  -2.6906
 V64  C10  C  CH2   0  -0.436  -3.6690   0.1410  -1.5416
 V64  C11  C  CH2   0  -0.439  -2.8330   1.3830  -1.8264
 V64  H36  H  HCH3  0   0.246   5.6774  -0.8391   3.3967
 V64  H37  H  HCH3  0   0.245   6.3753   0.7161   3.8421
 V64  H38  H  HCH3  0   0.240   4.6252   0.5543   3.6902
 V64  H39  H  HCH3  0   0.255   7.1616   0.4356   0.1942
 V64  H40  H  HCH3  0   0.254   7.8425   0.6437   1.8034
 V64  H41  H  HCH3  0   0.250   7.1487  -0.9087   1.3460
 V64  H42  H  HCH3  0   0.235   4.5112   2.4425   1.9857
 V64  H43  H  HCH3  0   0.256   6.2311   2.6516   2.2944
 V64  H44  H  HCH3  0   0.256   5.6594   2.4876   0.6380
 V64  H23  H  HCH2  0   0.253  -5.3732  -1.5293   2.8954
 V64  H24  H  HCH2  0   0.238  -5.2343  -1.2857   1.1618
 V64  H29  H  HCH1  0   0.281   3.4463  -1.0012  -2.4672
 V64  H30  H  HCH2  0   0.243   0.6965  -1.3029  -1.1837
 V64  H31  H  HCH2  0   0.285   1.0881  -1.6286  -2.8530
 V64  H32  H  HCH2  0   0.284   2.3578  -3.6024  -2.3243
 V64  H33  H  HCH2  0   0.261   2.4268  -3.2225  -0.6128
 V64  H35  H  HNH1  0   0.374   2.7555  -1.2395   0.3162
 V64  H34  H  HCH2  0   0.266  -3.0969  -5.0672   0.4344
 V64  H45  H  HCH2  0   0.261  -1.9197  -4.6019   1.6511
 V64  H46  H  HCH2  0   0.220  -2.1935  -2.1794   0.9137
 V64  H47  H  HCH2  0   0.244  -3.4844  -2.6900  -0.1566
 V64  H48  H  HCH2  0   0.242  -4.7440  -3.6059   1.8184
 V64  H49  H  HCH2  0   0.222  -3.4559  -3.0831   2.8786
 V64  H16  H  HNH1  0   0.382  -1.0923   4.1519  -0.5829
 V64  H17  H  HCH1  0   0.259  -1.9300   5.0171   1.2399
 V64  H18  H  HCH2  0   0.241  -3.4074   3.6149   2.4960
 V64  H19  H  HCH2  0   0.243  -3.4815   3.2816   0.7866
 V64  H20  H  HCH2  0   0.269  -1.9619   1.2563   1.1846
 V64  H21  H  HCH2  0   0.253  -2.1181   1.5284   2.8946
 V64  H26  H  HCH2  0   0.196  -1.3486   4.5259   3.4814
 V64  H27  H  HCH2  0   0.212  -0.4026   3.1068   3.0394
 V64  H28  H  HOH1  0   0.436   0.9709   4.9104   3.1789
 V64  H1   H  HNH1  0   0.387   1.5038   0.9082  -0.2672
 V64  H2   H  HCH1  0   0.282   1.1859   3.3429  -1.5791
 V64  H3   H  HCH2  0   0.214  -1.0976   3.1613  -2.4105
 V64  H4   H  HCH2  0   0.289  -0.0063   2.1939  -3.3417
 V64  H5   H  HCH1  0   0.199  -0.9954   0.4667  -1.2646
 V64  H7   H  HCH2  0   0.215  -1.7535   0.5675  -4.2048
 V64  H6   H  HCH2  0   0.240  -0.3225  -0.2099  -3.5736
 V64  H9   H  HCH2  0   0.230  -2.1360  -1.8717  -3.9129
 V64  H8   H  HCH2  0   0.192  -1.7099  -1.7539  -2.2184
 V64  H11  H  HCH2  0   0.211  -4.1078  -0.4330  -3.5690
 V64  H10  H  HCH2  0   0.217  -4.1640  -1.7653  -2.4306
 V64  H13  H  HCH2  0   0.228  -4.7022   0.4198  -1.3262
 V64  H12  H  HCH2  0   0.203  -3.2870  -0.3365  -0.6324
 V64  H14  H  HCH2  0   0.230  -2.8788   2.0656  -0.9755
 V64  H15  H  HCH2  0   0.211  -3.2537   1.9272  -2.6803
 V64  H22  H  HNH1  0   0.373  -2.7865  -0.6904   2.6167
 V64  O01  O  O     0  -0.433   2.2599   1.0715  -3.3228

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
 V64  O25  C24  single    1.407  0.020  1.407
 V64  C24  C14  single    1.522  0.020  1.522
 V64  C14  C15  single    1.534  0.020  1.534
 V64  C14  N13  single    1.461  0.020  1.461
 V64  C15  C16  single    1.520  0.020  1.520
 V64  C5   N18  single    1.448  0.020  1.448
 V64  O23  C17  double    1.222  0.020  1.222
 V64  N18  C17  single    1.346  0.020  1.346
 V64  C17  C16  single    1.517  0.020  1.517
 V64  N13  C12  single    1.334  0.020  1.334
 V64  O26  C12  double    1.224  0.020  1.224
 V64  C12  C04  single    1.544  0.020  1.544
 V64  C05  C04  single    1.538  0.020  1.538
 V64  C05  C06  single    1.538  0.020  1.538
 V64  C04  N03  single    1.442  0.020  1.442
 V64  C11  C06  single    1.529  0.020  1.529
 V64  C11  C10  single    1.524  0.020  1.524
 V64  C06  C07  single    1.530  0.020  1.530
 V64  O01  C02  double    1.221  0.020  1.221
 V64  N03  C02  single    1.337  0.020  1.337
 V64  C10  C09  single    1.524  0.020  1.524
 V64  C02  C27  single    1.538  0.020  1.538
 V64  C07  C08  single    1.524  0.020  1.524
 V64  C09  C08  single    1.525  0.020  1.525
 V64  C28  C27  single    1.530  0.020  1.530
 V64  C28  C29  single    1.534  0.020  1.534
 V64  C27  N35  single    1.441  0.020  1.441
 V64  N35  C36  single    1.355  0.020  1.355
 V64  C36  O37  single    1.327  0.020  1.327
 V64  C36  O42  double    1.213  0.020  1.213
 V64  O37  C38  single    1.455  0.020  1.455
 V64  C38  C41  single    1.524  0.020  1.524
 V64  C38  C40  single    1.523  0.020  1.523
 V64  C38  C39  single    1.523  0.020  1.523
 V64  N03  H1   single    0.860  0.020  1.020
 V64  C04  H2   single    0.970  0.020  1.090
 V64  C05  H3   single    0.970  0.020  1.090
 V64  C05  H4   single    0.970  0.020  1.090
 V64  C06  H5   single    0.970  0.020  1.090
 V64  C07  H6   single    0.970  0.020  1.090
 V64  C07  H7   single    0.970  0.020  1.090
 V64  C08  H8   single    0.970  0.020  1.090
 V64  C08  H9   single    0.970  0.020  1.090
 V64  C09  H10  single    0.970  0.020  1.090
 V64  C09  H11  single    0.970  0.020  1.090
 V64  C10  H12  single    0.970  0.020  1.090
 V64  C10  H13  single    0.970  0.020  1.090
 V64  C11  H14  single    0.970  0.020  1.090
 V64  C11  H15  single    0.970  0.020  1.090
 V64  N13  H16  single    0.860  0.020  1.020
 V64  C14  H17  single    0.970  0.020  1.090
 V64  C15  H18  single    0.970  0.020  1.090
 V64  C15  H19  single    0.970  0.020  1.090
 V64  C16  H20  single    0.970  0.020  1.090
 V64  C16  H21  single    0.970  0.020  1.090
 V64  N18  H22  single    0.860  0.020  1.020
 V64  C5   H23  single    0.970  0.020  1.090
 V64  C5   H24  single    0.970  0.020  1.090
 V64  C24  H26  single    0.970  0.020  1.090
 V64  C24  H27  single    0.970  0.020  1.090
 V64  O25  H28  single    0.850  0.020  0.980
 V64  C27  H29  single    0.970  0.020  1.090
 V64  C28  H30  single    0.970  0.020  1.090
 V64  C28  H31  single    0.970  0.020  1.090
 V64  C29  H32  single    0.970  0.020  1.090
 V64  C29  H33  single    0.970  0.020  1.090
 V64  N35  H35  single    0.860  0.020  1.020
 V64  C39  H36  single    0.970  0.020  1.090
 V64  C39  H37  single    0.970  0.020  1.090
 V64  C39  H38  single    0.970  0.020  1.090
 V64  C40  H39  single    0.970  0.020  1.090
 V64  C40  H40  single    0.970  0.020  1.090
 V64  C40  H41  single    0.970  0.020  1.090
 V64  C41  H42  single    0.970  0.020  1.090
 V64  C41  H43  single    0.970  0.020  1.090
 V64  C41  H44  single    0.970  0.020  1.090
 V64  C29  C6   single    1.481  0.020  1.481
 V64  C6   N1   aromatic  1.283  0.020  1.283
 V64  N1   N2   aromatic  1.376  0.020  1.376
 V64  N2   C4   aromatic  1.285  0.020  1.285
 V64  C4   O1   aromatic  1.346  0.020  1.346
 V64  O1   C6   aromatic  1.346  0.020  1.346
 V64  C4   C1   single    1.481  0.020  1.481
 V64  C1   C2   single    1.532  0.020  1.532
 V64  C2   C3   single    1.525  0.020  1.525
 V64  C3   C5   single    1.524  0.020  1.524
 V64  C1   H34  single    0.970  0.020  1.090
 V64  C1   H45  single    0.970  0.020  1.090
 V64  C2   H46  single    0.970  0.020  1.090
 V64  C2   H47  single    0.970  0.020  1.090
 V64  C3   H48  single    0.970  0.020  1.090
 V64  C3   H49  single    0.970  0.020  1.090

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
 V64  N35  C36  O37  110.50  3.000
 V64  O37  C36  O42  126.70  3.000
 V64  N35  C36  O42  122.80  3.000
 V64  C38  O37  C36  122.65  3.000
 V64  C41  C38  C40  112.06  3.000
 V64  C40  C38  C39  109.96  3.000
 V64  C41  C38  C39  109.77  3.000
 V64  C39  C38  O37  102.99  3.000
 V64  C40  C38  O37  110.64  3.000
 V64  C41  C38  O37  111.05  3.000
 V64  H38  C39  H37  107.97  3.000
 V64  H38  C39  H36  108.46  3.000
 V64  H37  C39  H36  107.80  3.000
 V64  H38  C39  C38  111.37  3.000
 V64  H37  C39  C38  109.77  3.000
 V64  H36  C39  C38  111.35  3.000
 V64  H41  C40  H40  107.62  3.000
 V64  H41  C40  H39  108.67  3.000
 V64  H40  C40  H39  107.76  3.000
 V64  H41  C40  C38  110.97  3.000
 V64  H40  C40  C38  109.21  3.000
 V64  H39  C40  C38  112.45  3.000
 V64  H44  C41  H43  107.81  3.000
 V64  H44  C41  H42  108.74  3.000
 V64  H43  C41  H42  107.53  3.000
 V64  H44  C41  C38  112.68  3.000
 V64  H43  C41  C38  108.94  3.000
 V64  H42  C41  C38  110.96  3.000
 V64  N03  C02  C27  113.06  3.000
 V64  C27  C02  O01  121.41  3.000
 V64  N03  C02  O01  125.30  3.000
 V64  H22  N18  C17  117.87  3.000
 V64  H22  N18  C5   117.50  3.000
 V64  C17  N18  C5   124.44  3.000
 V64  H29  C27  N35  110.45  3.000
 V64  H29  C27  C28  109.95  3.000
 V64  N35  C27  C28  109.93  3.000
 V64  H29  C27  C02  107.52  3.000
 V64  N35  C27  C02  112.32  3.000
 V64  C28  C27  C02  106.55  3.000
 V64  H31  C28  H30  106.11  3.000
 V64  H31  C28  C29  108.41  3.000
 V64  H30  C28  C29  110.09  3.000
 V64  H31  C28  C27  108.25  3.000
 V64  H30  C28  C27  108.28  3.000
 V64  C29  C28  C27  115.31  3.000
 V64  H33  C29  H32  107.07  3.000
 V64  H33  C29  C6   108.76  3.000
 V64  H32  C29  C6   108.61  3.000
 V64  C6   C29  C28  109.98  3.000
 V64  H33  C29  C28  111.74  3.000
 V64  H32  C29  C28  110.58  3.000
 V64  H35  N35  C27  120.35  3.000
 V64  H35  N35  C36  119.14  3.000
 V64  C27  N35  C36  120.50  3.000
 V64  C6   N1   N2   106.80  3.000
 V64  C4   N2   N1   106.90  3.000
 V64  C1   C4   O1   118.96  3.000
 V64  C1   C4   N2   129.94  3.000
 V64  O1   C4   N2   111.10  3.000
 V64  C6   O1   C4   103.95  3.000
 V64  O1   C6   N1   111.25  3.000
 V64  O1   C6   C29  118.43  3.000
 V64  N1   C6   C29  130.26  3.000
 V64  H45  C1   H34  106.97  3.000
 V64  H45  C1   C2   109.67  3.000
 V64  H34  C1   C2   110.59  3.000
 V64  H45  C1   C4   108.68  3.000
 V64  H34  C1   C4   107.90  3.000
 V64  C2   C1   C4   112.84  3.000
 V64  H47  C2   H46  106.56  3.000
 V64  H47  C2   C3   109.85  3.000
 V64  H46  C2   C3   109.82  3.000
 V64  H47  C2   C1   109.44  3.000
 V64  H46  C2   C1   109.43  3.000
 V64  C3   C2   C1   111.61  3.000
 V64  H49  C3   H48  106.11  3.000
 V64  H49  C3   C5   109.49  3.000
 V64  H48  C3   C5   107.72  3.000
 V64  H49  C3   C2   109.52  3.000
 V64  H48  C3   C2   109.78  3.000
 V64  C5   C3   C2   113.92  3.000
 V64  H24  C5   H23  106.93  3.000
 V64  H24  C5   C3   109.84  3.000
 V64  H23  C5   C3   109.26  3.000
 V64  C3   C5   N18  110.95  3.000
 V64  H24  C5   N18  108.78  3.000
 V64  H23  C5   N18  111.01  3.000
 V64  H16  N13  C12  117.43  3.000
 V64  H16  N13  C14  115.02  3.000
 V64  C12  N13  C14  127.54  3.000
 V64  H17  C14  C24  106.31  3.000
 V64  H17  C14  C15  105.81  3.000
 V64  C24  C14  C15  112.80  3.000
 V64  H17  C14  N13  103.95  3.000
 V64  C15  C14  N13  112.82  3.000
 V64  C24  C14  N13  114.14  3.000
 V64  H19  C15  H18  105.86  3.000
 V64  H19  C15  C16  109.45  3.000
 V64  H18  C15  C16  109.99  3.000
 V64  H19  C15  C14  107.65  3.000
 V64  H18  C15  C14  107.77  3.000
 V64  C16  C15  C14  115.65  3.000
 V64  H21  C16  H20  105.46  3.000
 V64  H21  C16  C17  109.13  3.000
 V64  H20  C16  C17  105.68  3.000
 V64  H21  C16  C15  111.39  3.000
 V64  H20  C16  C15  110.56  3.000
 V64  C17  C16  C15  114.12  3.000
 V64  O23  C17  C16  123.57  3.000
 V64  C16  C17  N18  113.51  3.000
 V64  O23  C17  N18  122.85  3.000
 V64  H27  C24  H26  107.08  3.000
 V64  H27  C24  O25  111.64  3.000
 V64  H26  C24  O25  111.55  3.000
 V64  H27  C24  C14  111.48  3.000
 V64  H26  C24  C14  106.28  3.000
 V64  O25  C24  C14  108.70  3.000
 V64  H28  O25  C24  108.02  3.000
 V64  H1   N03  C04  113.23  3.000
 V64  H1   N03  C02  118.60  3.000
 V64  C04  N03  C02  127.96  3.000
 V64  H2   C04  C05  108.30  3.000
 V64  H2   C04  C12  107.68  3.000
 V64  C05  C04  C12  112.66  3.000
 V64  H2   C04  N03  110.72  3.000
 V64  C05  C04  N03  112.76  3.000
 V64  C12  C04  N03  104.60  3.000
 V64  O26  C12  C04  119.93  3.000
 V64  C04  C12  N13  115.83  3.000
 V64  O26  C12  N13  124.23  3.000
 V64  H4   C05  H3   104.76  3.000
 V64  H4   C05  C06  110.45  3.000
 V64  H3   C05  C06  110.70  3.000
 V64  H4   C05  C04  107.33  3.000
 V64  H3   C05  C04  108.67  3.000
 V64  C06  C05  C04  114.43  3.000
 V64  H5   C06  C11  107.04  3.000
 V64  H5   C06  C07  106.99  3.000
 V64  C11  C06  C07  108.97  3.000
 V64  H5   C06  C05  108.58  3.000
 V64  C07  C06  C05  112.17  3.000
 V64  C11  C06  C05  112.80  3.000
 V64  H6   C07  H7   105.90  3.000
 V64  H7   C07  C08  109.52  3.000
 V64  H6   C07  C08  110.30  3.000
 V64  H7   C07  C06  108.82  3.000
 V64  H6   C07  C06  110.40  3.000
 V64  C08  C07  C06  111.72  3.000
 V64  H8   C08  H9   106.19  3.000
 V64  H9   C08  C09  110.64  3.000
 V64  H8   C08  C09  109.28  3.000
 V64  H9   C08  C07  110.31  3.000
 V64  H8   C08  C07  109.01  3.000
 V64  C09  C08  C07  111.27  3.000
 V64  H10  C09  H11  106.43  3.000
 V64  H11  C09  C10  109.38  3.000
 V64  H10  C09  C10  110.18  3.000
 V64  H11  C09  C08  109.17  3.000
 V64  H10  C09  C08  110.34  3.000
 V64  C10  C09  C08  111.22  3.000
 V64  H12  C10  H13  106.11  3.000
 V64  H13  C10  C11  110.36  3.000
 V64  H12  C10  C11  108.60  3.000
 V64  H13  C10  C09  110.66  3.000
 V64  H12  C10  C09  109.04  3.000
 V64  C11  C10  C09  111.87  3.000
 V64  H15  C11  H14  106.29  3.000
 V64  H15  C11  C10  109.85  3.000
 V64  H14  C11  C10  109.93  3.000
 V64  H15  C11  C06  109.02  3.000
 V64  H14  C11  C06  110.27  3.000
 V64  C10  C11  C06  111.35  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
 V64  CONST_01  C4   O1   C6   N1      0.00   0.0  0
 V64  CONST_02  O1   C4   N2   N1      0.00   0.0  0
 V64  CONST_03  O1   C6   N1   N2      0.00   0.0  0
 V64  CONST_04  C6   O1   C4   N2      0.00   0.0  0
 V64  CONST_05  C6   N1   N2   C4      0.00   0.0  0
 V64  CONST_07  C16  C17  N18  C5    180.00   0.0  0
 V64  CONST_08  C04  C12  N13  C14   180.00   0.0  0
 V64  CONST_09  C04  N03  C02  O01     0.00   0.0  0
 V64  CONST_10  O23  C17  N18  C5      0.00   0.0  0
 V64  CONST_11  O26  C12  N13  C14     0.00   0.0  0
 V64  CONST_12  H1   N03  C02  C27     0.00   0.0  0
 V64  CONST_13  H22  N18  C17  C16     0.00   0.0  0
 V64  CONST_14  H16  N13  C12  C04     0.00   0.0  0
 V64  Var_01    C2   C3   C5   N18   -59.11  30.0  1
 V64  Var_02    C15  C16  C17  N18  -174.32  30.0  1
 V64  Var_03    C6   C29  C28  C27   165.73  30.0  1
 V64  Var_04    N1   C6   C29  C28   109.68  30.0  1
 V64  Var_05    C2   C1   C4   N2   -119.56  30.0  1
 V64  Var_06    C3   C2   C1   C4   -174.07  30.0  1
 V64  Var_07    C5   C3   C2   C1   -178.44  30.0  1
 V64  Var_08    C17  N18  C5   C3    153.13  30.0  1
 V64  Var_09    C17  C16  C15  C14  -169.45  30.0  1
 V64  Var_10    C09  C10  C11  C06   -56.18  30.0  1
 V64  Var_11    C09  C08  C07  C06    56.56  30.0  1
 V64  Var_12    C10  C09  C08  C07   -53.52  30.0  1
 V64  Var_13    C11  C10  C09  C08    53.59  30.0  1
 V64  Var_14    C27  N35  C36  O42    -0.94  30.0  1
 V64  Var_15    C41  C38  O37  C36    59.25  30.0  3
 V64  Var_16    N35  C36  O37  C38  -177.12  30.0  1
 V64  Var_17    H42  C41  C38  O37    50.88  30.0  3
 V64  Var_18    H39  C40  C38  O37    66.99  30.0  3
 V64  Var_19    H36  C39  C38  O37    59.64  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
 V64  chir_01  C27  C02  C28  N35  positiv
 V64  chir_02  C14  N13  C15  C24  negativ
 V64  chir_03  C04  N03  C12  C05  positiv
 V64  chir_04  C06  C05  C11  C07  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
 V64  plan-1  C29  0.020
 V64  plan-1  N1   0.020
 V64  plan-1  N2   0.020
 V64  plan-1  C4   0.020
 V64  plan-1  O1   0.020
 V64  plan-1  C6   0.020
 V64  plan-1  C1   0.020
 V64  plan-2  O42  0.020
 V64  plan-2  C36  0.020
 V64  plan-2  O37  0.020
 V64  plan-2  N35  0.020
 V64  plan-3  C02  0.020
 V64  plan-3  C27  0.020
 V64  plan-3  N03  0.020
 V64  plan-3  C04  0.020
 V64  plan-3  H1   0.020
 V64  plan-3  O01  0.020
 V64  plan-4  N18  0.020
 V64  plan-4  C5   0.020
 V64  plan-4  C16  0.020
 V64  plan-4  C17  0.020
 V64  plan-4  O23  0.020
 V64  plan-4  H22  0.020
 V64  plan-5  N13  0.020
 V64  plan-5  C14  0.020
 V64  plan-5  C04  0.020
 V64  plan-5  C12  0.020
 V64  plan-5  O26  0.020
 V64  plan-5  H16  0.020

