# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul 10 06:01:49 2020
#   Inital geometry file: a 266 line input string
#   Ligand name: "N-[(6R,9S,10R,13S,15aS,22S,24aS)-22-benzyl-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl]-3-hydroxypyridine-2-carboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]3CC(=O)CCN3C(=O)[C@H](Cc4ccccc4)N(C)C(=O)[C@@H]5CCCN5C1=O)c6ccccc6
#
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
 VRS  VRS  "VIRGINIAMYCIN S1"  ligand  109  60  .  2022-07-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_VRS
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
 VRS  N1    N  NH1   0  -0.623   3.6488   0.7940  -2.0245
 VRS  C1    C  CH1   0  -0.234   3.2562   2.1844  -1.9264
 VRS  C2    C  C     0   0.571   2.8047   2.4215  -0.4783
 VRS  O1    O  O     0  -0.474   3.4195   1.8882   0.4343
 VRS  C3    C  CH2   0  -0.435   4.4277   3.0995  -2.2836
 VRS  C4    C  CH3   0  -0.665   4.8626   2.9540  -3.7334
 VRS  N2    N  NR5   0  -0.450   1.6908   3.1538  -0.2773
 VRS  C5    C  CR15  0  -0.306   1.2020   3.4440   1.0635
 VRS  C6    C  C     0   0.612  -0.2458   2.9507   1.2726
 VRS  O2    O  O     0  -0.468  -1.0772   3.7148   1.7350
 VRS  C7    C  CH2   0  -0.419   1.2603   4.9691   1.0793
 VRS  C8    C  CH2   0  -0.494   0.7791   5.3480  -0.3250
 VRS  C9    C  CH2   0  -0.303   1.1474   4.1403  -1.2128
 VRS  N3    N  NT    0  -0.467  -0.5844   1.6805   0.9208
 VRS  C10   C  CH1   0  -0.227  -2.0217   1.4114   0.8247
 VRS  C11   C  C     0   0.564  -2.3804  -0.0768   0.8718
 VRS  O3    O  O     0  -0.405  -3.1066  -0.5590   0.0281
 VRS  C12   C  CH3   0  -0.594   0.3656   0.7062   0.4266
 VRS  C13   C  CH2   0  -0.526  -2.6165   2.0480  -0.4432
 VRS  C14   C  CR6   0   0.139  -4.1058   2.2486  -0.3717
 VRS  C15   C  CR16  0  -0.306  -4.6388   3.1627   0.5357
 VRS  C16   C  CR16  0  -0.243  -6.0083   3.3792   0.6060
 VRS  C17   C  CR16  0  -0.271  -6.8662   2.6881  -0.2401
 VRS  C18   C  CR16  0  -0.250  -6.3437   1.7795  -1.1518
 VRS  C19   C  CR16  0  -0.306  -4.9745   1.5581  -1.2116
 VRS  N5    N  NT    0  -0.475  -1.8337  -0.8534   1.8529
 VRS  C22   C  CH1   0  -0.265  -2.1905  -2.2644   1.8949
 VRS  C23   C  C     0   0.615  -2.2367  -2.9480   0.5250
 VRS  O4    O  O     0  -0.461  -3.1183  -3.7374   0.2503
 VRS  C24   C  CH2   0  -0.379  -1.5087  -0.3370   3.1731
 VRS  C25   C  CH2   0  -0.551  -2.7267  -0.4407   4.0916
 VRS  C26   C  C     0   0.419  -3.3821  -1.8023   4.0494
 VRS  C27   C  CH2   0  -0.553  -3.4771  -2.4655   2.6932
 VRS  O5    O  O     0  -0.391  -3.8472  -2.3160   5.0403
 VRS  N6    N  NH1   0  -0.636  -1.1738  -2.7283  -0.2844
 VRS  C28   C  CH1   0  -0.307  -1.2060  -3.1928  -1.6548
 VRS  C29   C  C     0   0.614   0.1629  -3.3083  -2.3063
 VRS  O6    O  O     0  -0.429   0.3006  -3.8806  -3.3550
 VRS  C30   C  CR6   0   0.158  -2.0957  -2.3411  -2.5428
 VRS  C31   C  CR16  0  -0.290  -1.6984  -1.0635  -2.9261
 VRS  C32   C  CR16  0  -0.254  -2.5252  -0.2802  -3.7160
 VRS  C33   C  CR16  0  -0.265  -3.7630  -0.7625  -4.1235
 VRS  C34   C  CR16  0  -0.243  -4.1634  -2.0349  -3.7429
 VRS  C35   C  CR16  0  -0.299  -3.3298  -2.8216  -2.9578
 VRS  O7    O  O2    0  -0.473   1.1407  -2.7069  -1.6487
 VRS  C36   C  CH1   0   0.004   2.4696  -2.7524  -2.2149
 VRS  C37   C  CH1   0  -0.272   3.2392  -1.5565  -1.6730
 VRS  C38   C  C     0   0.603   2.7588  -0.2008  -2.2127
 VRS  O8    O  O     0  -0.457   1.6612  -0.0440  -2.7166
 VRS  C39   C  CH3   0  -0.679   3.1419  -4.0623  -1.8507
 VRS  N7    N  NH1   0  -0.645   3.1898  -1.5142  -0.2289
 VRS  C40   C  C     0   0.629   4.2052  -1.1209   0.5439
 VRS  O9    O  O     0  -0.529   5.3237  -0.8311   0.1051
 VRS  C41   C  CR6   0  -0.026   3.9102  -1.0601   1.9953
 VRS  N8    N  N     0  -0.431   2.6806  -1.3917   2.3816
 VRS  C42   C  CR16  0  -0.095   2.3716  -1.3482   3.6598
 VRS  C43   C  CR16  0  -0.296   3.2927  -0.9570   4.6319
 VRS  C44   C  CR16  0  -0.242   4.5677  -0.6062   4.2488
 VRS  C45   C  CR6   0   0.350   4.9054  -0.6532   2.8932
 VRS  O10   O  OH1   0  -0.622   6.1359  -0.3176   2.5187
 VRS  HN1   H  HNH1  0   0.406   4.5164   0.5530  -1.5642
 VRS  H1    H  HCH1  0   0.286   2.4358   2.3510  -2.6260
 VRS  H31A  H  HCH2  0   0.244   5.2625   2.8891  -1.6094
 VRS  H32A  H  HCH2  0   0.249   4.1372   4.1355  -2.0901
 VRS  H41   H  HCH3  0   0.240   5.6929   3.6243  -3.9535
 VRS  H42A  H  HCH3  0   0.231   5.1874   1.9380  -3.9565
 VRS  H43A  H  HCH3  0   0.227   4.0469   3.2016  -4.4144
 VRS  H5    H  HCR5  0   0.319   1.8513   2.9864   1.8115
 VRS  H71   H  HCH2  0   0.259   0.6725   5.4237   1.8719
 VRS  H72   H  HCH2  0   0.253   2.3013   5.2623   1.2245
 VRS  H81   H  HCH2  0   0.251  -0.2982   5.5099  -0.3325
 VRS  H82   H  HCH2  0   0.263   1.2471   6.2624  -0.6847
 VRS  H91   H  HCH2  0   0.258   0.2749   3.7416  -1.7342
 VRS  H92   H  HCH2  0   0.270   1.8858   4.4034  -1.9668
 VRS  H2    H  HCH1  0   0.301  -2.4988   1.8751   1.6942
 VRS  H121  H  HCH3  0   0.254   0.3965   0.6619  -0.6621
 VRS  H122  H  HCH3  0   0.290   1.3579   0.8966   0.8161
 VRS  H123  H  HCH3  0   0.237   0.1141  -0.2737   0.8182
 VRS  H131  H  HCH2  0   0.267  -2.1462   3.0241  -0.5783
 VRS  H132  H  HCH2  0   0.266  -2.3535   1.4494  -1.3162
 VRS  H15   H  HCR6  0   0.246  -3.9735   3.7179   1.1878
 VRS  H16   H  HCR6  0   0.252  -6.4054   4.0926   1.3172
 VRS  H17   H  HCR6  0   0.252  -7.9339   2.8590  -0.1908
 VRS  H18   H  HCR6  0   0.249  -7.0050   1.2380  -1.8164
 VRS  H19   H  HCR6  0   0.265  -4.5711   0.8379  -1.9125
 VRS  H22   H  HCH1  0   0.315  -1.3736  -2.7610   2.4333
 VRS  H241  H  HCH2  0   0.301  -1.1586   0.6900   3.1177
 VRS  H242  H  HCH2  0   0.281  -0.6825  -0.9251   3.5746
 VRS  H251  H  HCH2  0   0.280  -3.4809   0.2875   3.7703
 VRS  H252  H  HCH2  0   0.287  -2.4558  -0.1906   5.1173
 VRS  H271  H  HCH2  0   0.288  -4.3166  -2.0116   2.1559
 VRS  H272  H  HCH2  0   0.286  -3.7010  -3.5228   2.8250
 VRS  HN6   H  HNH1  0   0.387  -0.5437  -1.9771  -0.0593
 VRS  H28   H  HCH1  0   0.318  -1.6032  -4.2096  -1.6450
 VRS  H31   H  HCR6  0   0.270  -0.7322  -0.6729  -2.6280
 VRS  H32   H  HCR6  0   0.256  -2.2046   0.7093  -4.0160
 VRS  H33   H  HCR6  0   0.259  -4.4097  -0.1492  -4.7376
 VRS  H34   H  HCR6  0   0.256  -5.1245  -2.4190  -4.0594
 VRS  H35   H  HCR6  0   0.252  -3.6450  -3.8155  -2.6661
 VRS  H36   H  HCH1  0   0.283   2.4056  -2.6521  -3.2997
 VRS  H37   H  HCH1  0   0.316   4.2805  -1.6968  -1.9745
 VRS  H391  H  HCH3  0   0.243   3.1980  -4.1979  -0.7708
 VRS  H392  H  HCH3  0   0.258   2.6110  -4.9102  -2.2791
 VRS  H393  H  HCH3  0   0.252   4.1562  -4.0748  -2.2492
 VRS  HN7   H  HNH1  0   0.409   2.3207  -1.7028   0.2528
 VRS  H42   H  HCR6  0   0.270   1.3654  -1.6354   3.9375
 VRS  H43   H  HCR6  0   0.283   3.0041  -0.9332   5.6737
 VRS  H44   H  HCR6  0   0.289   5.3080  -0.2989   4.9767
 VRS  H10   H  HOH1  0   0.481   6.1842  -0.4117   1.5407

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
 VRS  N1   C1    single    1.448  0.020  1.448
 VRS  N1   C38   single    1.348  0.020  1.348
 VRS  N1   HN1   single    0.890  0.020  1.040
 VRS  C1   C2    single    1.535  0.020  1.535
 VRS  C1   C3    single    1.529  0.020  1.529
 VRS  C1   H1    single    0.970  0.020  1.090
 VRS  C2   O1    double    1.223  0.020  1.223
 VRS  C2   N2    single    1.348  0.020  1.348
 VRS  C3   C4    single    1.521  0.020  1.521
 VRS  C3   H31A  single    0.970  0.020  1.090
 VRS  C3   H32A  single    0.970  0.020  1.090
 VRS  C4   H41   single    0.970  0.020  1.090
 VRS  C4   H42A  single    0.970  0.020  1.090
 VRS  C4   H43A  single    0.970  0.020  1.090
 VRS  N2   C5    single    1.456  0.020  1.456
 VRS  N2   C9    single    1.464  0.020  1.464
 VRS  C5   C6    single    1.544  0.020  1.544
 VRS  C5   C7    single    1.526  0.020  1.526
 VRS  C5   H5    single    0.970  0.020  1.090
 VRS  C6   O2    double    1.220  0.020  1.220
 VRS  C6   N3    single    1.361  0.020  1.361
 VRS  C7   C8    single    1.532  0.020  1.532
 VRS  C7   H71   single    0.970  0.020  1.090
 VRS  C7   H72   single    0.970  0.020  1.090
 VRS  C8   C9    single    1.544  0.020  1.544
 VRS  C8   H81   single    0.970  0.020  1.090
 VRS  C8   H82   single    0.970  0.020  1.090
 VRS  C9   H91   single    0.970  0.020  1.090
 VRS  C9   H92   single    0.970  0.020  1.090
 VRS  N3   C10   single    1.465  0.020  1.465
 VRS  N3   C12   single    1.448  0.020  1.448
 VRS  C10  C11   single    1.532  0.020  1.532
 VRS  C10  C13   single    1.538  0.020  1.538
 VRS  C10  H2    single    0.970  0.020  1.090
 VRS  C11  O3    double    1.213  0.020  1.213
 VRS  C11  N5    single    1.365  0.020  1.365
 VRS  C12  H121  single    0.970  0.020  1.090
 VRS  C12  H122  single    0.970  0.020  1.090
 VRS  C12  H123  single    0.970  0.020  1.090
 VRS  C13  C14   single    1.504  0.020  1.504
 VRS  C13  H131  single    0.970  0.020  1.090
 VRS  C13  H132  single    0.970  0.020  1.090
 VRS  C14  C15   aromatic  1.394  0.020  1.394
 VRS  C14  C19   aromatic  1.392  0.020  1.392
 VRS  C15  C16   aromatic  1.388  0.020  1.388
 VRS  C15  H15   single    0.930  0.020  1.080
 VRS  C16  C17   aromatic  1.389  0.020  1.389
 VRS  C16  H16   single    0.930  0.020  1.080
 VRS  C17  C18   aromatic  1.389  0.020  1.389
 VRS  C17  H17   single    0.930  0.020  1.080
 VRS  C18  C19   aromatic  1.388  0.020  1.388
 VRS  C18  H18   single    0.930  0.020  1.080
 VRS  C19  H19   single    0.930  0.020  1.080
 VRS  N5   C22   single    1.456  0.020  1.456
 VRS  N5   C24   single    1.454  0.020  1.454
 VRS  C22  C23   single    1.532  0.020  1.532
 VRS  C22  C27   single    1.527  0.020  1.527
 VRS  C22  H22   single    0.970  0.020  1.090
 VRS  C23  O4    double    1.215  0.020  1.215
 VRS  C23  N6    single    1.354  0.020  1.354
 VRS  C24  C25   single    1.529  0.020  1.529
 VRS  C24  H241  single    0.970  0.020  1.090
 VRS  C24  H242  single    0.970  0.020  1.090
 VRS  C25  C26   single    1.512  0.020  1.512
 VRS  C25  H251  single    0.970  0.020  1.090
 VRS  C25  H252  single    0.970  0.020  1.090
 VRS  C26  C27   single    1.513  0.020  1.513
 VRS  C26  O5    double    1.209  0.020  1.209
 VRS  C27  H271  single    0.970  0.020  1.090
 VRS  C27  H272  single    0.970  0.020  1.090
 VRS  N6   C28   single    1.447  0.020  1.447
 VRS  N6   HN6   single    0.890  0.020  1.040
 VRS  C28  C29   single    1.520  0.020  1.520
 VRS  C28  C30   single    1.518  0.020  1.518
 VRS  C28  H28   single    0.970  0.020  1.090
 VRS  C29  O6    double    1.203  0.020  1.203
 VRS  C29  O7    single    1.323  0.020  1.323
 VRS  C30  C31   aromatic  1.392  0.020  1.392
 VRS  C30  C35   aromatic  1.388  0.020  1.388
 VRS  C31  C32   aromatic  1.386  0.020  1.386
 VRS  C31  H31   single    0.930  0.020  1.080
 VRS  C32  C33   aromatic  1.390  0.020  1.390
 VRS  C32  H32   single    0.930  0.020  1.080
 VRS  C33  C34   aromatic  1.387  0.020  1.387
 VRS  C33  H33   single    0.930  0.020  1.080
 VRS  C34  C35   aromatic  1.389  0.020  1.389
 VRS  C34  H34   single    0.930  0.020  1.080
 VRS  C35  H35   single    0.930  0.020  1.080
 VRS  O7   C36   single    1.445  0.020  1.445
 VRS  C36  C37   single    1.522  0.020  1.522
 VRS  C36  C39   single    1.517  0.020  1.517
 VRS  C36  H36   single    0.970  0.020  1.090
 VRS  C37  C38   single    1.536  0.020  1.536
 VRS  C37  N7    single    1.445  0.020  1.445
 VRS  C37  H37   single    0.970  0.020  1.090
 VRS  C38  O8    double    1.218  0.020  1.218
 VRS  C39  H391  single    0.970  0.020  1.090
 VRS  C39  H392  single    0.970  0.020  1.090
 VRS  C39  H393  single    0.970  0.020  1.090
 VRS  N7   C40   single    1.335  0.020  1.335
 VRS  N7   HN7   single    0.860  0.020  1.020
 VRS  C40  O9    double    1.236  0.020  1.236
 VRS  C40  C41   single    1.482  0.020  1.482
 VRS  C41  N8    aromatic  1.331  0.020  1.331
 VRS  C41  C45   aromatic  1.401  0.020  1.401
 VRS  N8   C42   aromatic  1.316  0.020  1.316
 VRS  C42  C43   aromatic  1.395  0.020  1.395
 VRS  C42  H42   single    0.930  0.020  1.080
 VRS  C43  C44   aromatic  1.377  0.020  1.377
 VRS  C43  H43   single    0.930  0.020  1.080
 VRS  C44  C45   aromatic  1.398  0.020  1.398
 VRS  C44  H44   single    0.930  0.020  1.080
 VRS  C45  O10   single    1.329  0.020  1.329
 VRS  O10  H10   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
 VRS  HN1   N1   C38   117.01  3.000
 VRS  HN1   N1   C1    115.51  3.000
 VRS  C38   N1   C1    122.62  3.000
 VRS  H1    C1   C3    109.57  3.000
 VRS  H1    C1   C2    111.11  3.000
 VRS  C3    C1   C2    110.69  3.000
 VRS  H1    C1   N1    107.88  3.000
 VRS  C3    C1   N1    110.56  3.000
 VRS  C2    C1   N1    106.97  3.000
 VRS  N2    C2   O1    122.76  3.000
 VRS  N2    C2   C1    117.87  3.000
 VRS  O1    C2   C1    119.26  3.000
 VRS  H32A  C3   H31A  106.03  3.000
 VRS  H32A  C3   C4    109.60  3.000
 VRS  H31A  C3   C4    110.55  3.000
 VRS  H32A  C3   C1    108.80  3.000
 VRS  H31A  C3   C1    109.01  3.000
 VRS  C4    C3   C1    112.62  3.000
 VRS  H43A  C4   H42A  107.86  3.000
 VRS  H43A  C4   H41   107.69  3.000
 VRS  H42A  C4   H41   107.77  3.000
 VRS  H43A  C4   C3    111.07  3.000
 VRS  H42A  C4   C3    111.70  3.000
 VRS  H41   C4   C3    110.59  3.000
 VRS  C9    N2   C5    109.24  3.000
 VRS  C9    N2   C2    125.27  3.000
 VRS  C5    N2   C2    121.53  3.000
 VRS  H5    C5   C7    112.91  3.000
 VRS  H5    C5   C6    109.34  3.000
 VRS  C7    C5   C6    110.72  3.000
 VRS  H5    C5   N2    110.36  3.000
 VRS  C7    C5   N2    101.29  3.000
 VRS  C6    C5   N2    112.08  3.000
 VRS  N3    C6   O2    120.86  3.000
 VRS  N3    C6   C5    119.78  3.000
 VRS  O2    C6   C5    119.36  3.000
 VRS  H72   C7   H71   107.86  3.000
 VRS  H72   C7   C8    110.80  3.000
 VRS  H71   C7   C8    113.28  3.000
 VRS  H72   C7   C5    107.84  3.000
 VRS  H71   C7   C5    113.89  3.000
 VRS  C8    C7   C5    103.04  3.000
 VRS  H82   C8   H81   107.34  3.000
 VRS  H82   C8   C9    111.38  3.000
 VRS  H81   C8   C9    110.39  3.000
 VRS  H82   C8   C7    112.07  3.000
 VRS  H81   C8   C7    110.71  3.000
 VRS  C9    C8   C7    105.00  3.000
 VRS  H92   C9   H91   107.45  3.000
 VRS  H92   C9   C8    111.81  3.000
 VRS  H91   C9   C8    111.70  3.000
 VRS  H92   C9   N2    110.73  3.000
 VRS  H91   C9   N2    110.84  3.000
 VRS  C8    C9   N2    104.37  3.000
 VRS  C12   N3   C10   119.85  3.000
 VRS  C12   N3   C6    123.58  3.000
 VRS  C10   N3   C6    115.62  3.000
 VRS  H2    C10  C13   108.11  3.000
 VRS  H2    C10  C11   106.57  3.000
 VRS  C13   C10  C11   109.69  3.000
 VRS  H2    C10  N3    107.31  3.000
 VRS  C13   C10  N3    110.94  3.000
 VRS  C11   C10  N3    113.96  3.000
 VRS  N5    C11  O3    120.89  3.000
 VRS  N5    C11  C10   118.75  3.000
 VRS  O3    C11  C10   120.33  3.000
 VRS  H123  C12  H122  103.97  3.000
 VRS  H123  C12  H121  109.29  3.000
 VRS  H122  C12  H121  109.90  3.000
 VRS  H123  C12  N3    109.42  3.000
 VRS  H122  C12  N3    111.11  3.000
 VRS  H121  C12  N3    112.76  3.000
 VRS  H132  C13  H131  106.72  3.000
 VRS  H132  C13  C14   110.48  3.000
 VRS  H131  C13  C14   108.25  3.000
 VRS  H132  C13  C10   109.84  3.000
 VRS  H131  C13  C10   107.78  3.000
 VRS  C14   C13  C10   113.50  3.000
 VRS  C19   C14  C15   118.66  3.000
 VRS  C19   C14  C13   121.54  3.000
 VRS  C15   C14  C13   119.79  3.000
 VRS  H15   C15  C16   119.66  3.000
 VRS  H15   C15  C14   119.51  3.000
 VRS  C16   C15  C14   120.83  3.000
 VRS  H16   C16  C17   120.09  3.000
 VRS  H16   C16  C15   119.86  3.000
 VRS  C17   C16  C15   120.05  3.000
 VRS  H17   C17  C18   120.27  3.000
 VRS  H17   C17  C16   120.20  3.000
 VRS  C18   C17  C16   119.53  3.000
 VRS  H18   C18  C19   119.74  3.000
 VRS  H18   C18  C17   120.02  3.000
 VRS  C19   C18  C17   120.23  3.000
 VRS  H19   C19  C18   120.09  3.000
 VRS  H19   C19  C14   119.22  3.000
 VRS  C18   C19  C14   120.70  3.000
 VRS  C24   N5   C22   111.88  3.000
 VRS  C24   N5   C11   122.67  3.000
 VRS  C22   N5   C11   118.28  3.000
 VRS  H22   C22  C27   108.13  3.000
 VRS  H22   C22  C23   105.03  3.000
 VRS  C27   C22  C23   112.54  3.000
 VRS  H22   C22  N5    105.68  3.000
 VRS  C27   C22  N5    110.43  3.000
 VRS  C23   C22  N5    114.46  3.000
 VRS  N6    C23  O4    122.68  3.000
 VRS  N6    C23  C22   116.02  3.000
 VRS  O4    C23  C22   120.94  3.000
 VRS  H242  C24  H241  106.52  3.000
 VRS  H242  C24  C25   110.23  3.000
 VRS  H241  C24  C25   110.58  3.000
 VRS  H242  C24  N5    108.18  3.000
 VRS  H241  C24  N5    111.18  3.000
 VRS  C25   C24  N5    110.07  3.000
 VRS  H252  C25  H251  107.12  3.000
 VRS  H252  C25  C26   109.92  3.000
 VRS  H251  C25  C26   106.97  3.000
 VRS  H252  C25  C24   110.59  3.000
 VRS  H251  C25  C24   109.08  3.000
 VRS  C26   C25  C24   112.93  3.000
 VRS  O5    C26  C27   121.63  3.000
 VRS  O5    C26  C25   121.77  3.000
 VRS  C27   C26  C25   116.56  3.000
 VRS  H272  C27  H271  107.71  3.000
 VRS  H272  C27  C26   109.27  3.000
 VRS  H271  C27  C26   107.84  3.000
 VRS  H272  C27  C22   111.37  3.000
 VRS  H271  C27  C22   109.56  3.000
 VRS  C26   C27  C22   110.98  3.000
 VRS  HN6   N6   C28   117.74  3.000
 VRS  HN6   N6   C23   118.62  3.000
 VRS  C28   N6   C23   119.77  3.000
 VRS  H28   C28  C30   108.33  3.000
 VRS  H28   C28  C29   105.11  3.000
 VRS  C30   C28  C29   108.64  3.000
 VRS  H28   C28  N6    107.37  3.000
 VRS  C30   C28  N6    112.76  3.000
 VRS  C29   C28  N6    114.21  3.000
 VRS  O7    C29  O6    124.42  3.000
 VRS  O7    C29  C28   114.70  3.000
 VRS  O6    C29  C28   120.86  3.000
 VRS  C35   C30  C31   119.29  3.000
 VRS  C35   C30  C28   120.11  3.000
 VRS  C31   C30  C28   120.58  3.000
 VRS  H31   C31  C32   119.00  3.000
 VRS  H31   C31  C30   120.63  3.000
 VRS  C32   C31  C30   120.36  3.000
 VRS  H32   C32  C33   119.99  3.000
 VRS  H32   C32  C31   119.86  3.000
 VRS  C33   C32  C31   120.16  3.000
 VRS  H33   C33  C34   120.20  3.000
 VRS  H33   C33  C32   120.13  3.000
 VRS  C34   C33  C32   119.68  3.000
 VRS  H34   C34  C35   119.81  3.000
 VRS  H34   C34  C33   120.11  3.000
 VRS  C35   C34  C33   120.08  3.000
 VRS  H35   C35  C34   119.83  3.000
 VRS  H35   C35  C30   119.75  3.000
 VRS  C34   C35  C30   120.43  3.000
 VRS  C36   O7   C29   118.07  3.000
 VRS  H36   C36  C39   110.13  3.000
 VRS  H36   C36  C37   108.14  3.000
 VRS  C39   C36  C37   111.66  3.000
 VRS  H36   C36  O7    109.43  3.000
 VRS  C39   C36  O7    109.92  3.000
 VRS  C37   C36  O7    107.50  3.000
 VRS  H37   C37  N7    108.17  3.000
 VRS  H37   C37  C38   108.32  3.000
 VRS  N7    C37  C38   108.33  3.000
 VRS  H37   C37  C36   106.41  3.000
 VRS  N7    C37  C36   111.19  3.000
 VRS  C38   C37  C36   114.22  3.000
 VRS  O8    C38  C37   122.74  3.000
 VRS  O8    C38  N1    123.90  3.000
 VRS  C37   C38  N1    113.31  3.000
 VRS  H393  C39  H392  107.53  3.000
 VRS  H393  C39  H391  108.24  3.000
 VRS  H392  C39  H391  108.56  3.000
 VRS  H393  C39  C36   109.55  3.000
 VRS  H392  C39  C36   111.23  3.000
 VRS  H391  C39  C36   111.61  3.000
 VRS  HN7   N7   C40   115.64  3.000
 VRS  HN7   N7   C37   119.98  3.000
 VRS  C40   N7   C37   124.11  3.000
 VRS  C41   C40  O9    121.21  3.000
 VRS  C41   C40  N7    115.30  3.000
 VRS  O9    C40  N7    123.49  3.000
 VRS  C45   C41  N8    122.86  3.000
 VRS  C45   C41  C40   119.88  3.000
 VRS  N8    C41  C40   117.26  3.000
 VRS  C42   N8   C41   119.39  3.000
 VRS  H42   C42  C43   120.61  3.000
 VRS  H42   C42  N8    117.30  3.000
 VRS  C43   C42  N8    122.08  3.000
 VRS  H43   C43  C44   120.64  3.000
 VRS  H43   C43  C42   120.09  3.000
 VRS  C44   C43  C42   119.27  3.000
 VRS  H44   C44  C45   119.76  3.000
 VRS  H44   C44  C43   121.23  3.000
 VRS  C45   C44  C43   119.01  3.000
 VRS  O10   C45  C44   119.23  3.000
 VRS  O10   C45  C41   123.40  3.000
 VRS  C44   C45  C41   117.37  3.000
 VRS  H10   O10  C45   107.53  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
 VRS  CONST_01  C17   C16  C15  C14     0.00   0.0  0
 VRS  CONST_02  C17   C18  C19  C14     0.00   0.0  0
 VRS  CONST_03  C18   C19  C14  C15     0.00   0.0  0
 VRS  CONST_04  C18   C17  C16  C15     0.00   0.0  0
 VRS  CONST_05  C19   C14  C15  C16     0.00   0.0  0
 VRS  CONST_06  C19   C18  C17  C16     0.00   0.0  0
 VRS  CONST_07  C33   C32  C31  C30     0.00   0.0  0
 VRS  CONST_08  C33   C34  C35  C30     0.00   0.0  0
 VRS  CONST_09  C34   C35  C30  C31     0.00   0.0  0
 VRS  CONST_10  C34   C33  C32  C31     0.00   0.0  0
 VRS  CONST_11  C35   C30  C31  C32     0.00   0.0  0
 VRS  CONST_12  C35   C34  C33  C32     0.00   0.0  0
 VRS  CONST_13  C43   C42  N8   C41     0.00   0.0  0
 VRS  CONST_14  C43   C44  C45  C41     0.00   0.0  0
 VRS  CONST_15  C44   C45  C41  N8      0.00   0.0  0
 VRS  CONST_16  C44   C43  C42  N8      0.00   0.0  0
 VRS  CONST_17  C45   C41  N8   C42     0.00   0.0  0
 VRS  CONST_18  C45   C44  C43  C42     0.00   0.0  0
 VRS  CONST_19  C32   C31  C30  C28   180.00   0.0  0
 VRS  CONST_20  C34   C35  C30  C28   180.00   0.0  0
 VRS  CONST_22  C5    N2   C2   C1    180.00   0.0  0
 VRS  CONST_25  C22   N5   C11  C10   180.00   0.0  0
 VRS  CONST_27  C28   N6   C23  C22   180.00   0.0  0
 VRS  CONST_28  C16   C15  C14  C13   180.00   0.0  0
 VRS  CONST_29  C18   C19  C14  C13   180.00   0.0  0
 VRS  CONST_30  C42   N8   C41  C40   180.00   0.0  0
 VRS  CONST_31  C44   C45  C41  C40   180.00   0.0  0
 VRS  CONST_32  O10   C45  C41  N8    180.00   0.0  0
 VRS  CONST_33  O10   C45  C44  C43   180.00   0.0  0
 VRS  CONST_35  C5    N2   C2   O1      0.00   0.0  0
 VRS  CONST_37  C12   N3   C6   C5      0.00   0.0  0
 VRS  CONST_38  C10   N3   C6   O2      0.00   0.0  0
 VRS  CONST_39  C22   N5   C11  O3      0.00   0.0  0
 VRS  CONST_41  C28   N6   C23  O4      0.00   0.0  0
 VRS  CONST_42  H16   C16  C15  C14   180.00   0.0  0
 VRS  CONST_43  H18   C18  C19  C14   180.00   0.0  0
 VRS  CONST_44  H19   C19  C14  C15   180.00   0.0  0
 VRS  CONST_45  H17   C17  C16  C15   180.00   0.0  0
 VRS  CONST_46  H15   C15  C16  C17   180.00   0.0  0
 VRS  CONST_47  H31   C31  C30  C28     0.00   0.0  0
 VRS  CONST_48  H35   C35  C30  C28     0.00   0.0  0
 VRS  CONST_49  H32   C32  C31  C30   180.00   0.0  0
 VRS  CONST_50  H34   C34  C35  C30   180.00   0.0  0
 VRS  CONST_51  H33   C33  C32  C31   180.00   0.0  0
 VRS  CONST_52  H42   C42  N8   C41   180.00   0.0  0
 VRS  CONST_53  H44   C44  C45  C41   180.00   0.0  0
 VRS  CONST_54  H43   C43  C42  N8    180.00   0.0  0
 VRS  CONST_55  HN6   N6   C23  C22     0.00   0.0  0
 VRS  CONST_56  HN1   N1   C38  C37     0.00   0.0  0
 VRS  CONST_57  C12   N3   C6   O2    180.00   0.0  0
 VRS  CONST_58  C41   C40  N7   C37   180.00   0.0  0
 VRS  CONST_59  O9    C40  N7   C37     0.00   0.0  0
 VRS  CONST_60  HN7   N7   C40  C41     0.00   0.0  0
 VRS  Var_01    C8    C9   N2   C2   -135.56  30.0  3
 VRS  Var_02    C7    C8   C9   N2      4.26  30.0  1
 VRS  Var_03    C9    C8   C7   C5    -27.19  30.0  1
 VRS  Var_04    C25   C24  N5   C11    87.54  30.0  3
 VRS  Var_05    C26   C25  C24  N5     48.28  30.0  1
 VRS  Var_06    C25   C26  C27  C22    41.12  30.0  1
 VRS  Var_07    C27   C26  C25  C24   -39.79  30.0  1
 VRS  Var_08    C15   C14  C13  C10    66.65  30.0  2
 VRS  Var_09    N8    C41  C40  N7     -0.31  30.0  2
 VRS  Var_10    H121  C12  N3   C6    -95.61  30.0  3
 VRS  Var_11    H41   C4   C3   C1    179.61  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
 VRS  chir_01  C1   N1  C2   C3   negativ
 VRS  chir_02  C5   N2  C6   C7   positiv
 VRS  chir_03  C10  N3  C11  C13  positiv
 VRS  chir_04  C22  N5  C23  C27  positiv
 VRS  chir_05  C28  N6  C29  C30  positiv
 VRS  chir_06  C36  O7  C37  C39  negativ
 VRS  chir_07  C37  N7  C36  C38  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
 VRS  plan-1   C1   0.020
 VRS  plan-1   C2   0.020
 VRS  plan-1   O1   0.020
 VRS  plan-1   N2   0.020
 VRS  plan-1   C5   0.020
 VRS  plan-1   C9   0.020
 VRS  plan-2   C5   0.020
 VRS  plan-2   C6   0.020
 VRS  plan-2   O2   0.020
 VRS  plan-2   N3   0.020
 VRS  plan-2   C10  0.020
 VRS  plan-2   C12  0.020
 VRS  plan-3   C25  0.020
 VRS  plan-3   C26  0.020
 VRS  plan-3   C27  0.020
 VRS  plan-3   O5   0.020
 VRS  plan-4   C28  0.020
 VRS  plan-4   C29  0.020
 VRS  plan-4   O6   0.020
 VRS  plan-4   O7   0.020
 VRS  plan-5   C13  0.020
 VRS  plan-5   C14  0.020
 VRS  plan-5   C15  0.020
 VRS  plan-5   C16  0.020
 VRS  plan-5   C17  0.020
 VRS  plan-5   C18  0.020
 VRS  plan-5   C19  0.020
 VRS  plan-5   H15  0.020
 VRS  plan-5   H16  0.020
 VRS  plan-5   H17  0.020
 VRS  plan-5   H18  0.020
 VRS  plan-5   H19  0.020
 VRS  plan-6   C28  0.020
 VRS  plan-6   C30  0.020
 VRS  plan-6   C31  0.020
 VRS  plan-6   C32  0.020
 VRS  plan-6   C33  0.020
 VRS  plan-6   C34  0.020
 VRS  plan-6   C35  0.020
 VRS  plan-6   H31  0.020
 VRS  plan-6   H32  0.020
 VRS  plan-6   H33  0.020
 VRS  plan-6   H34  0.020
 VRS  plan-6   H35  0.020
 VRS  plan-7   C40  0.020
 VRS  plan-7   C41  0.020
 VRS  plan-7   N8   0.020
 VRS  plan-7   C42  0.020
 VRS  plan-7   C43  0.020
 VRS  plan-7   C44  0.020
 VRS  plan-7   C45  0.020
 VRS  plan-7   O10  0.020
 VRS  plan-7   H42  0.020
 VRS  plan-7   H43  0.020
 VRS  plan-7   H44  0.020
 VRS  plan-8   C10  0.020
 VRS  plan-8   C11  0.020
 VRS  plan-8   O3   0.020
 VRS  plan-8   N5   0.020
 VRS  plan-8   C22  0.020
 VRS  plan-8   C24  0.020
 VRS  plan-9   C22  0.020
 VRS  plan-9   C23  0.020
 VRS  plan-9   O4   0.020
 VRS  plan-9   N6   0.020
 VRS  plan-9   C28  0.020
 VRS  plan-9   HN6  0.020
 VRS  plan-10  N1   0.020
 VRS  plan-10  C1   0.020
 VRS  plan-10  C37  0.020
 VRS  plan-10  C38  0.020
 VRS  plan-10  O8   0.020
 VRS  plan-10  HN1  0.020
 VRS  plan-11  C37  0.020
 VRS  plan-11  N7   0.020
 VRS  plan-11  C40  0.020
 VRS  plan-11  O9   0.020
 VRS  plan-11  C41  0.020
 VRS  plan-11  HN7  0.020

