# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 11:11:29 2022
#   Inital geometry file: a 201 line input string
#   Ligand name: ~{N}-[2-[4-[(2~{S})-3-(2-hydroxyethylamino)-3-oxidanylidene-2-(2-phenoxyethanoylamino)propyl]-1,2,3-triazol-1-yl]ethyl]-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCNC(=O)[C@H](Cc1cn(CCNC(=O)c2ccc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)nn1)NC(=O)COc4ccccc4
#
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
 4VH  4VH  "N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxidanylidene-2-(2-phenoxyethanoylamino)propyl]-1,2,3-triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-benzamide"  ligand  85  47  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4VH
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
 4VH  O5   O  O2    0  -0.471  22.2014  19.0155  43.7848
 4VH  C5   C  CH1   0  -0.014  23.5943  18.7651  43.6946
 4VH  C4   C  CH1   0   0.002  23.8643  17.2713  43.5844
 4VH  C3   C  CH1   0   0.013  23.2376  16.5741  44.7887
 4VH  C2   C  CH1   0   0.018  21.7587  16.9301  44.9246
 4VH  C1   C  CH1   0  -0.146  21.6260  18.4596  44.9312
 4VH  C6   C  CH2   0  -0.156  24.1371  19.5560  42.5245
 4VH  O4   O  OH1   0  -0.666  23.3393  16.7991  42.3698
 4VH  O3   O  OH1   0  -0.666  23.4311  15.1922  44.6318
 4VH  O6   O  OH1   0  -0.664  24.0344  20.9265  42.8300
 4VH  S1   S  S2    0   0.067  19.8685  18.8877  44.9625
 4VH  O2   O  OH1   0  -0.659  21.3080  16.3630  46.1268
 4VH  C7   C  CR6   0  -0.129  19.8520  20.4729  45.7361
 4VH  C8   C  CR16  0  -0.223  20.8636  21.4160  45.5561
 4VH  C9   C  CR16  0  -0.259  20.7716  22.6509  46.1743
 4VH  C10  C  CR6   0  -0.029  19.6532  22.9894  46.9310
 4VH  C11  C  CR16  0  -0.281  18.6417  22.0468  47.0968
 4VH  C12  C  CR16  0  -0.248  18.7433  20.7939  46.5158
 4VH  C13  C  C     0   0.519  19.5961  24.3394  47.5656
 4VH  O13  O  O     0  -0.476  20.6067  24.9067  47.9551
 4VH  N1   N  NH1   0  -0.639  18.3710  24.8877  47.6598
 4VH  C14  C  CH2   0  -0.319  18.1154  26.1179  48.3644
 4VH  C15  C  CH2   0  -0.325  18.1687  25.9469  49.8820
 4VH  N2   N  NR5   0  -0.246  17.3751  24.8154  50.3067
 4VH  C16  C  CR15  0  -0.092  16.0379  24.6781  50.2815
 4VH  C17  C  CR5   0   0.195  15.8249  23.3767  50.6566
 4VH  N3   N  N     0  -0.322  17.0326  22.8113  50.8747
 4VH  N4   N  N     0  -0.092  17.9563  23.6813  50.6527
 4VH  C18  C  CH2   0  -0.555  14.5444  22.6402  50.8361
 4VH  C19  C  CH1   0  -0.228  14.5761  21.2454  50.1806
 4VH  N5   N  NH1   0  -0.621  15.0846  21.2089  48.8315
 4VH  C20  C  C     0   0.566  13.2144  20.5410  50.2924
 4VH  N6   N  NH1   0  -0.624  12.8379  20.2624  51.5476
 4VH  O7   O  O     0  -0.468  12.5440  20.2876  49.3049
 4VH  C21  C  CH2   0  -0.320  11.6082  19.5871  51.8999
 4VH  C22  C  CH2   0  -0.155  11.8133  18.1283  52.2586
 4VH  O8   O  OH1   0  -0.660  12.3052  17.4377  51.1366
 4VH  C23  C  C     0   0.499  14.6342  21.7866  47.6951
 4VH  O9   O  O     0  -0.466  15.0704  21.4609  46.6052
 4VH  C24  C  CH2   0  -0.333  13.6360  22.9348  47.8092
 4VH  O10  O  O2    0  -0.468  13.2837  23.4349  46.5507
 4VH  C25  C  CR6   0   0.379  12.4072  22.7586  45.7737
 4VH  C26  C  CR16  0  -0.344  12.1384  23.3330  44.5309
 4VH  C27  C  CR16  0  -0.240  11.2363  22.7339  43.6685
 4VH  C28  C  CR16  0  -0.279  10.5876  21.5576  44.0288
 4VH  C29  C  CR16  0  -0.246  10.8588  20.9930  45.2654
 4VH  C30  C  CR16  0  -0.386  11.7647  21.5802  46.1424
 4VH  H1   H  HCH1  0   0.233  24.0973  19.1150  44.6104
 4VH  H2   H  HCH1  0   0.234  24.9539  17.1244  43.6328
 4VH  H3   H  HCH1  0   0.217  23.7520  16.9467  45.6893
 4VH  H4   H  HCH1  0   0.235  21.2153  16.5324  44.0562
 4VH  H5   H  HCH1  0   0.266  22.0901  18.8569  45.8469
 4VH  H6   H  HCH2  0   0.210  23.5838  19.2984  41.6146
 4VH  H7   H  HCH2  0   0.203  25.1800  19.2512  42.3666
 4VH  H8   H  HOH1  0   0.452  23.4275  15.8400  42.3588
 4VH  H9   H  HOH1  0   0.454  22.9705  14.7344  45.3434
 4VH  H10  H  HOH1  0   0.455  24.2650  21.4290  42.0436
 4VH  H11  H  HOH1  0   0.457  20.3459  16.3380  46.1253
 4VH  H12  H  HCR6  0   0.275  21.7151  21.2023  44.9249
 4VH  H13  H  HCR6  0   0.264  21.5691  23.3694  46.0373
 4VH  H14  H  HCR6  0   0.267  17.7846  22.2582  47.7235
 4VH  H15  H  HCR6  0   0.271  17.9598  20.0648  46.6801
 4VH  H16  H  HNH1  0   0.413  17.5812  24.4110  47.2565
 4VH  H17  H  HCH2  0   0.272  18.8320  26.8884  48.0774
 4VH  H18  H  HCH2  0   0.274  17.1291  26.4689  48.0641
 4VH  H19  H  HCH2  0   0.283  19.1856  25.7673  50.2236
 4VH  H20  H  HCH2  0   0.290  17.8020  26.8490  50.3710
 4VH  H21  H  HCR5  0   0.311  15.3666  25.4786  50.0175
 4VH  H22  H  HCH2  0   0.275  13.7143  23.2427  50.4665
 4VH  H23  H  HCH2  0   0.289  14.3514  22.5025  51.9021
 4VH  H24  H  HCH1  0   0.308  15.2912  20.6555  50.7578
 4VH  H25  H  HNH1  0   0.404  15.7617  20.4797  48.6585
 4VH  H26  H  HNH1  0   0.406  13.4914  20.4325  52.2973
 4VH  H27  H  HCH2  0   0.253  10.9086  19.6823  51.0708
 4VH  H28  H  HCH2  0   0.257  11.1635  20.0942  52.7579
 4VH  H29  H  HCH2  0   0.203  10.8492  17.7290  52.5999
 4VH  H30  H  HCH2  0   0.200  12.5022  18.0635  53.1108
 4VH  H31  H  HOH1  0   0.454  12.5493  16.5494  51.4115
 4VH  H32  H  HCH2  0   0.263  12.7616  22.6552  48.4021
 4VH  H33  H  HCH2  0   0.298  14.1260  23.7650  48.3220
 4VH  H34  H  HCR6  0   0.259  12.6407  24.2502  44.2490
 4VH  H35  H  HCR6  0   0.254  11.0391  23.1913  42.7074
 4VH  H36  H  HCR6  0   0.249   9.8826  21.0903  43.3544
 4VH  H37  H  HCR6  0   0.254  10.3646  20.0767  45.5625
 4VH  H38  H  HCR6  0   0.294  11.9525  21.1056  47.0959

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
 4VH  C6   O6   single    1.408  0.020  1.408
 4VH  C6   C5   single    1.513  0.020  1.513
 4VH  O4   C4   single    1.405  0.020  1.405
 4VH  C4   C5   single    1.522  0.020  1.522
 4VH  C4   C3   single    1.526  0.020  1.526
 4VH  C5   O5   single    1.418  0.020  1.418
 4VH  O5   C1   single    1.398  0.020  1.398
 4VH  O3   C3   single    1.404  0.020  1.404
 4VH  C3   C2   single    1.527  0.020  1.527
 4VH  C2   C1   single    1.535  0.020  1.535
 4VH  C2   O2   single    1.404  0.020  1.404
 4VH  C1   S1   single    1.809  0.020  1.809
 4VH  C27  C28  aromatic  1.391  0.020  1.391
 4VH  C27  C26  aromatic  1.384  0.020  1.384
 4VH  C28  C29  aromatic  1.386  0.020  1.386
 4VH  C8   C9   aromatic  1.384  0.020  1.384
 4VH  C8   C7   aromatic  1.395  0.020  1.395
 4VH  C26  C25  aromatic  1.395  0.020  1.395
 4VH  C9   C10  aromatic  1.392  0.020  1.392
 4VH  S1   C7   single    1.764  0.020  1.764
 4VH  O9   C23  double    1.218  0.020  1.218
 4VH  C14  N1   single    1.441  0.020  1.441
 4VH  C14  C15  single    1.528  0.020  1.528
 4VH  C7   C12  aromatic  1.393  0.020  1.393
 4VH  C29  C30  aromatic  1.391  0.020  1.391
 4VH  C25  C30  aromatic  1.392  0.020  1.392
 4VH  C25  O10  single    1.353  0.020  1.353
 4VH  C10  C13  single    1.493  0.020  1.493
 4VH  C10  C11  aromatic  1.393  0.020  1.393
 4VH  N1   C13  single    1.345  0.020  1.345
 4VH  C23  N5   single    1.352  0.020  1.352
 4VH  C23  C24  single    1.526  0.020  1.526
 4VH  N5   C19  single    1.442  0.020  1.442
 4VH  C13  O13  double    1.223  0.020  1.223
 4VH  C12  C11  aromatic  1.385  0.020  1.385
 4VH  O10  C24  single    1.399  0.020  1.399
 4VH  C15  N2   single    1.446  0.020  1.446
 4VH  O8   C22  single    1.406  0.020  1.406
 4VH  C16  N2   aromatic  1.344  0.020  1.344
 4VH  C16  C17  aromatic  1.371  0.020  1.371
 4VH  C19  C20  single    1.537  0.020  1.537
 4VH  C19  C18  single    1.541  0.020  1.541
 4VH  N2   N4   aromatic  1.320  0.020  1.320
 4VH  O7   C20  double    1.220  0.020  1.220
 4VH  C20  N6   single    1.340  0.020  1.340
 4VH  C17  C18  single    1.488  0.020  1.488
 4VH  C17  N3   aromatic  1.351  0.020  1.351
 4VH  C22  C21  single    1.516  0.020  1.516
 4VH  N4   N3   aromatic  1.288  0.020  1.288
 4VH  N6   C21  single    1.447  0.020  1.447
 4VH  C5   H1   single    0.970  0.020  1.090
 4VH  C4   H2   single    0.970  0.020  1.090
 4VH  C3   H3   single    0.970  0.020  1.090
 4VH  C2   H4   single    0.970  0.020  1.090
 4VH  C1   H5   single    0.970  0.020  1.090
 4VH  C6   H6   single    0.970  0.020  1.090
 4VH  C6   H7   single    0.970  0.020  1.090
 4VH  O4   H8   single    0.850  0.020  0.980
 4VH  O3   H9   single    0.850  0.020  0.980
 4VH  O6   H10  single    0.850  0.020  0.980
 4VH  O2   H11  single    0.850  0.020  0.980
 4VH  C8   H12  single    0.930  0.020  1.080
 4VH  C9   H13  single    0.930  0.020  1.080
 4VH  C11  H14  single    0.930  0.020  1.080
 4VH  C12  H15  single    0.930  0.020  1.080
 4VH  N1   H16  single    0.860  0.020  1.020
 4VH  C14  H17  single    0.970  0.020  1.090
 4VH  C14  H18  single    0.970  0.020  1.090
 4VH  C15  H19  single    0.970  0.020  1.090
 4VH  C15  H20  single    0.970  0.020  1.090
 4VH  C16  H21  single    0.930  0.020  1.080
 4VH  C18  H22  single    0.970  0.020  1.090
 4VH  C18  H23  single    0.970  0.020  1.090
 4VH  C19  H24  single    0.970  0.020  1.090
 4VH  N5   H25  single    0.860  0.020  1.020
 4VH  N6   H26  single    0.860  0.020  1.020
 4VH  C21  H27  single    0.970  0.020  1.090
 4VH  C21  H28  single    0.970  0.020  1.090
 4VH  C22  H29  single    0.970  0.020  1.090
 4VH  C22  H30  single    0.970  0.020  1.090
 4VH  O8   H31  single    0.850  0.020  0.980
 4VH  C24  H32  single    0.970  0.020  1.090
 4VH  C24  H33  single    0.970  0.020  1.090
 4VH  C26  H34  single    0.930  0.020  1.080
 4VH  C27  H35  single    0.930  0.020  1.080
 4VH  C28  H36  single    0.930  0.020  1.080
 4VH  C29  H37  single    0.930  0.020  1.080
 4VH  C30  H38  single    0.930  0.020  1.080

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
 4VH  C1   O5   C5   112.72  3.000
 4VH  H1   C5   C6   108.24  3.000
 4VH  H1   C5   C4   106.91  3.000
 4VH  C6   C5   C4   113.16  3.000
 4VH  H1   C5   O5   109.84  3.000
 4VH  C4   C5   O5   110.62  3.000
 4VH  C6   C5   O5   108.01  3.000
 4VH  H2   C4   O4   111.29  3.000
 4VH  H2   C4   C3   108.11  3.000
 4VH  O4   C4   C3   112.04  3.000
 4VH  H2   C4   C5   107.66  3.000
 4VH  C3   C4   C5   108.56  3.000
 4VH  O4   C4   C5   109.04  3.000
 4VH  H3   C3   O3   111.08  3.000
 4VH  H3   C3   C2   107.48  3.000
 4VH  O3   C3   C2   111.89  3.000
 4VH  H3   C3   C4   107.39  3.000
 4VH  C2   C3   C4   111.19  3.000
 4VH  O3   C3   C4   107.75  3.000
 4VH  H4   C2   O2   111.83  3.000
 4VH  H4   C2   C1   108.73  3.000
 4VH  O2   C2   C1   111.79  3.000
 4VH  H4   C2   C3   108.91  3.000
 4VH  O2   C2   C3   107.04  3.000
 4VH  C1   C2   C3   108.44  3.000
 4VH  H5   C1   S1   108.05  3.000
 4VH  H5   C1   C2   109.07  3.000
 4VH  S1   C1   C2   108.65  3.000
 4VH  H5   C1   O5   111.41  3.000
 4VH  S1   C1   O5   108.66  3.000
 4VH  C2   C1   O5   110.92  3.000
 4VH  H7   C6   H6   107.16  3.000
 4VH  H7   C6   O6   111.76  3.000
 4VH  H6   C6   O6   111.85  3.000
 4VH  H7   C6   C5   107.87  3.000
 4VH  H6   C6   C5   109.77  3.000
 4VH  O6   C6   C5   108.35  3.000
 4VH  H8   O4   C4   108.08  3.000
 4VH  H9   O3   C3   108.62  3.000
 4VH  H10  O6   C6   108.29  3.000
 4VH  C7   S1   C1   103.26  3.000
 4VH  H11  O2   C2   109.27  3.000
 4VH  C12  C7   C8   119.59  3.000
 4VH  C12  C7   S1   117.39  3.000
 4VH  C8   C7   S1   122.98  3.000
 4VH  H12  C8   C9   119.30  3.000
 4VH  H12  C8   C7   120.85  3.000
 4VH  C9   C8   C7   119.84  3.000
 4VH  H13  C9   C10  119.96  3.000
 4VH  H13  C9   C8   119.14  3.000
 4VH  C10  C9   C8   120.87  3.000
 4VH  C13  C10  C11  122.26  3.000
 4VH  C11  C10  C9   118.93  3.000
 4VH  C13  C10  C9   118.79  3.000
 4VH  H14  C11  C12  118.53  3.000
 4VH  H14  C11  C10  120.78  3.000
 4VH  C12  C11  C10  120.61  3.000
 4VH  H15  C12  C11  119.50  3.000
 4VH  H15  C12  C7   120.38  3.000
 4VH  C11  C12  C7   120.11  3.000
 4VH  N1   C13  O13  122.76  3.000
 4VH  O13  C13  C10  121.56  3.000
 4VH  N1   C13  C10  115.66  3.000
 4VH  H16  N1   C14  117.45  3.000
 4VH  H16  N1   C13  119.56  3.000
 4VH  C14  N1   C13  122.94  3.000
 4VH  H18  C14  H17  107.14  3.000
 4VH  H18  C14  C15  109.97  3.000
 4VH  H17  C14  C15  108.51  3.000
 4VH  H18  C14  N1   107.52  3.000
 4VH  H17  C14  N1   110.98  3.000
 4VH  C15  C14  N1   112.59  3.000
 4VH  H20  C15  H19  108.08  3.000
 4VH  H20  C15  N2   109.35  3.000
 4VH  H19  C15  N2   106.96  3.000
 4VH  H20  C15  C14  109.96  3.000
 4VH  H19  C15  C14  111.29  3.000
 4VH  N2   C15  C14  111.11  3.000
 4VH  N4   N2   C16  110.79  3.000
 4VH  N4   N2   C15  120.50  3.000
 4VH  C16  N2   C15  128.34  3.000
 4VH  H21  C16  C17  132.49  3.000
 4VH  H21  C16  N2   123.25  3.000
 4VH  C17  C16  N2   104.26  3.000
 4VH  C18  C17  N3   122.86  3.000
 4VH  N3   C17  C16  107.61  3.000
 4VH  C18  C17  C16  129.53  3.000
 4VH  N4   N3   C17  109.30  3.000
 4VH  N3   N4   N2   108.03  3.000
 4VH  H23  C18  H22  105.43  3.000
 4VH  H23  C18  C19  107.74  3.000
 4VH  H22  C18  C19  111.81  3.000
 4VH  H23  C18  C17  109.40  3.000
 4VH  H22  C18  C17  109.92  3.000
 4VH  C19  C18  C17  112.26  3.000
 4VH  H24  C19  C20  107.10  3.000
 4VH  H24  C19  N5   104.47  3.000
 4VH  C20  C19  N5   111.64  3.000
 4VH  H24  C19  C18  106.11  3.000
 4VH  C20  C19  C18  111.44  3.000
 4VH  N5   C19  C18  115.34  3.000
 4VH  H25  N5   C23  112.82  3.000
 4VH  H25  N5   C19  114.51  3.000
 4VH  C23  N5   C19  131.15  3.000
 4VH  O7   C20  N6   124.10  3.000
 4VH  N6   C20  C19  114.35  3.000
 4VH  O7   C20  C19  121.53  3.000
 4VH  H26  N6   C21  116.63  3.000
 4VH  H26  N6   C20  118.63  3.000
 4VH  C21  N6   C20  124.34  3.000
 4VH  H28  C21  H27  107.23  3.000
 4VH  H28  C21  C22  108.43  3.000
 4VH  H27  C21  C22  110.55  3.000
 4VH  H28  C21  N6   108.73  3.000
 4VH  H27  C21  N6   108.66  3.000
 4VH  C22  C21  N6   113.07  3.000
 4VH  H30  C22  H29  106.75  3.000
 4VH  H30  C22  O8   111.76  3.000
 4VH  H29  C22  O8   112.12  3.000
 4VH  H30  C22  C21  108.99  3.000
 4VH  H29  C22  C21  107.74  3.000
 4VH  O8   C22  C21  109.34  3.000
 4VH  H31  O8   C22  108.33  3.000
 4VH  C24  C23  O9   120.15  3.000
 4VH  C24  C23  N5   118.47  3.000
 4VH  O9   C23  N5   121.23  3.000
 4VH  H33  C24  H32  107.39  3.000
 4VH  H33  C24  O10  105.28  3.000
 4VH  H32  C24  O10  112.20  3.000
 4VH  H33  C24  C23  108.29  3.000
 4VH  H32  C24  C23  111.81  3.000
 4VH  O10  C24  C23  111.50  3.000
 4VH  C25  O10  C24  120.08  3.000
 4VH  C30  C25  C26  119.71  3.000
 4VH  C30  C25  O10  124.77  3.000
 4VH  C26  C25  O10  115.51  3.000
 4VH  H34  C26  C27  120.44  3.000
 4VH  H34  C26  C25  119.41  3.000
 4VH  C27  C26  C25  120.15  3.000
 4VH  H35  C27  C28  120.16  3.000
 4VH  H35  C27  C26  119.27  3.000
 4VH  C28  C27  C26  120.57  3.000
 4VH  H36  C28  C29  120.51  3.000
 4VH  H36  C28  C27  120.52  3.000
 4VH  C29  C28  C27  118.97  3.000
 4VH  H37  C29  C30  118.79  3.000
 4VH  H37  C29  C28  120.02  3.000
 4VH  C30  C29  C28  121.20  3.000
 4VH  H38  C30  C29  118.93  3.000
 4VH  H38  C30  C25  121.66  3.000
 4VH  C29  C30  C25  119.40  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
 4VH  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 4VH  CONST_02  C10  C11  C12  C7      0.00   0.0  0
 4VH  CONST_03  C11  C10  C9   C8      0.00   0.0  0
 4VH  CONST_04  C11  C12  C7   C8      0.00   0.0  0
 4VH  CONST_05  C12  C7   C8   C9      0.00   0.0  0
 4VH  CONST_06  C12  C11  C10  C9      0.00   0.0  0
 4VH  CONST_07  N3   C17  C16  N2      0.00   0.0  0
 4VH  CONST_08  C17  N3   N4   N2      0.00   0.0  0
 4VH  CONST_09  N3   N4   N2   C16     0.00   0.0  0
 4VH  CONST_10  N4   N3   C17  C16     0.00   0.0  0
 4VH  CONST_11  N4   N2   C16  C17     0.00   0.0  0
 4VH  CONST_12  C28  C27  C26  C25     0.00   0.0  0
 4VH  CONST_13  C28  C29  C30  C25     0.00   0.0  0
 4VH  CONST_14  C29  C28  C27  C26     0.00   0.0  0
 4VH  CONST_15  C29  C30  C25  C26     0.00   0.0  0
 4VH  CONST_16  C30  C29  C28  C27     0.00   0.0  0
 4VH  CONST_17  C30  C25  C26  C27     0.00   0.0  0
 4VH  CONST_18  C9   C8   C7   S1    180.00   0.0  0
 4VH  CONST_19  C11  C12  C7   S1    180.00   0.0  0
 4VH  CONST_20  C13  C10  C9   C8    180.00   0.0  0
 4VH  CONST_21  C13  C10  C11  C12   180.00   0.0  0
 4VH  CONST_22  C17  C16  N2   C15   180.00   0.0  0
 4VH  CONST_23  N3   N4   N2   C15   180.00   0.0  0
 4VH  CONST_24  C18  C17  C16  N2    180.00   0.0  0
 4VH  CONST_25  C18  C17  N3   N4    180.00   0.0  0
 4VH  CONST_26  C27  C26  C25  O10   180.00   0.0  0
 4VH  CONST_27  C29  C30  C25  O10   180.00   0.0  0
 4VH  CONST_28  H13  C9   C8   C7    180.00   0.0  0
 4VH  CONST_29  H14  C11  C12  C7    180.00   0.0  0
 4VH  CONST_30  H15  C12  C7   C8    180.00   0.0  0
 4VH  CONST_31  H14  C11  C10  C9    180.00   0.0  0
 4VH  CONST_32  H12  C8   C9   C10   180.00   0.0  0
 4VH  CONST_33  H15  C12  C11  C10   180.00   0.0  0
 4VH  CONST_34  H13  C9   C10  C11   180.00   0.0  0
 4VH  CONST_35  H12  C8   C7   C12   180.00   0.0  0
 4VH  CONST_36  H21  C16  C17  N3    180.00   0.0  0
 4VH  CONST_37  H21  C16  N2   N4    180.00   0.0  0
 4VH  CONST_38  H35  C27  C26  C25   180.00   0.0  0
 4VH  CONST_39  H37  C29  C30  C25   180.00   0.0  0
 4VH  CONST_40  H36  C28  C27  C26   180.00   0.0  0
 4VH  CONST_41  H38  C30  C25  C26   180.00   0.0  0
 4VH  CONST_42  H37  C29  C28  C27   180.00   0.0  0
 4VH  CONST_43  H34  C26  C27  C28   180.00   0.0  0
 4VH  CONST_44  H38  C30  C29  C28   180.00   0.0  0
 4VH  CONST_45  H35  C27  C28  C29   180.00   0.0  0
 4VH  CONST_46  H36  C28  C29  C30   180.00   0.0  0
 4VH  CONST_47  H34  C26  C25  C30   180.00   0.0  0
 4VH  CONST_48  C14  N1   C13  C10   180.00   0.0  0
 4VH  CONST_49  H16  N1   C13  C10     0.00   0.0  0
 4VH  CONST_50  C14  N1   C13  O13     0.00   0.0  0
 4VH  CONST_51  O9   C23  N5   C19   180.00   0.0  0
 4VH  CONST_53  C21  N6   C20  C19   180.00   0.0  0
 4VH  CONST_54  C21  N6   C20  O7      0.00   0.0  0
 4VH  CONST_55  H16  N1   C13  O13   180.00   0.0  0
 4VH  CONST_56  H26  N6   C20  C19     0.00   0.0  0
 4VH  CONST_57  H26  N6   C20  O7    180.00   0.0  0
 4VH  CONST_58  H25  N5   C23  O9      0.00   0.0  0
 4VH  CONST_59  H25  N5   C23  C24   180.00   0.0  0
 4VH  Var_01    C8   C7   S1   C1     34.66  30.0  2
 4VH  Var_02    C12  C7   S1   C1   -147.88  30.0  2
 4VH  Var_03    N1   C13  C10  C9    146.68  30.0  2
 4VH  Var_04    O13  C13  C10  C9    -32.44  30.0  2
 4VH  Var_05    N1   C13  C10  C11   -34.91  30.0  2
 4VH  Var_06    O13  C13  C10  C11   145.97  30.0  2
 4VH  Var_07    C16  N2   C15  C14   -68.74  30.0  2
 4VH  Var_08    N4   N2   C15  C14   103.59  30.0  2
 4VH  Var_09    C19  C18  C17  C16   134.26  30.0  2
 4VH  Var_10    C19  C18  C17  N3    -46.63  30.0  2
 4VH  Var_11    C26  C25  O10  C24  -179.13  30.0  3
 4VH  Var_12    C30  C25  O10  C24     2.10  30.0  3
 4VH  Var_13    H19  C15  N2   C16   169.62  30.0  2
 4VH  Var_14    H20  C15  N2   C16    52.81  30.0  2
 4VH  Var_15    H22  C18  C17  C16     9.13  30.0  2
 4VH  Var_16    H23  C18  C17  C16  -106.18  30.0  2
 4VH  Var_17    H22  C18  C17  N3   -171.76  30.0  2
 4VH  Var_18    H23  C18  C17  N3     72.93  30.0  2
 4VH  Var_19    H19  C15  N2   N4    -18.04  30.0  2
 4VH  Var_20    H20  C15  N2   N4   -134.85  30.0  2
 4VH  Var_21    N2   C15  C14  N1    -48.96  30.0  3
 4VH  Var_22    C25  O10  C24  C23    77.16  30.0  2
 4VH  Var_23    H17  C14  C15  N2   -172.20  30.0  1
 4VH  Var_24    H18  C14  C15  N2     70.91  30.0  1
 4VH  Var_25    H32  C24  O10  C25   -49.14  30.0  3
 4VH  Var_26    H33  C24  O10  C25  -165.63  30.0  3
 4VH  Var_27    C15  C14  N1   C13   -73.76  30.0  1
 4VH  Var_28    O10  C24  C23  N5    179.15  30.0  3
 4VH  Var_29    C22  C21  N6   C20   102.36  30.0  3
 4VH  Var_30    O8   C22  C21  N6    -63.14  30.0  1
 4VH  Var_31    O10  C24  C23  O9      3.56  30.0  3
 4VH  Var_32    H17  C14  N1   C13    48.09  30.0  1
 4VH  Var_33    H18  C14  N1   C13   164.96  30.0  1
 4VH  Var_34    H19  C15  C14  N1     70.11  30.0  3
 4VH  Var_35    H20  C15  C14  N1   -170.16  30.0  3
 4VH  Var_36    H16  N1   C14  C15   103.77  30.0  3
 4VH  Var_37    H32  C24  C23  N5    -54.34  30.0  3
 4VH  Var_38    H33  C24  C23  N5     63.78  30.0  3
 4VH  Var_39    H27  C21  N6   C20   -20.77  30.0  3
 4VH  Var_40    H28  C21  N6   C20  -137.16  30.0  3
 4VH  Var_41    H29  C22  C21  N6    174.76  30.0  1
 4VH  Var_42    H30  C22  C21  N6     59.29  30.0  1
 4VH  Var_43    H26  N6   C21  C22   -70.33  30.0  1
 4VH  Var_44    H27  C21  C22  O8     58.93  30.0  3
 4VH  Var_45    H28  C21  C22  O8    176.21  30.0  3
 4VH  Var_46    H32  C24  C23  O9    130.08  30.0  3
 4VH  Var_47    H33  C24  C23  O9   -111.81  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
 4VH  chir_01  C5   C6  C4   O5   positiv
 4VH  chir_02  C4   O4  C5   C3   negativ
 4VH  chir_03  C3   O3  C4   C2   negativ
 4VH  chir_04  C2   O2  C3   C1   positiv
 4VH  chir_05  C1   S1  O5   C2   positiv
 4VH  chir_06  C19  N5  C20  C18  positiv

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
 4VH  plan-1  C15  0.020
 4VH  plan-1  N2   0.020
 4VH  plan-1  C16  0.020
 4VH  plan-1  C17  0.020
 4VH  plan-1  N3   0.020
 4VH  plan-1  N4   0.020
 4VH  plan-1  C18  0.020
 4VH  plan-1  H21  0.020
 4VH  plan-2  S1   0.020
 4VH  plan-2  C7   0.020
 4VH  plan-2  C8   0.020
 4VH  plan-2  C9   0.020
 4VH  plan-2  C10  0.020
 4VH  plan-2  C11  0.020
 4VH  plan-2  C12  0.020
 4VH  plan-2  C13  0.020
 4VH  plan-2  H12  0.020
 4VH  plan-2  H13  0.020
 4VH  plan-2  H14  0.020
 4VH  plan-2  H15  0.020
 4VH  plan-3  O10  0.020
 4VH  plan-3  C25  0.020
 4VH  plan-3  C26  0.020
 4VH  plan-3  C27  0.020
 4VH  plan-3  C28  0.020
 4VH  plan-3  C29  0.020
 4VH  plan-3  C30  0.020
 4VH  plan-3  H34  0.020
 4VH  plan-3  H35  0.020
 4VH  plan-3  H36  0.020
 4VH  plan-3  H37  0.020
 4VH  plan-3  H38  0.020
 4VH  plan-4  C19  0.020
 4VH  plan-4  C20  0.020
 4VH  plan-4  N6   0.020
 4VH  plan-4  O7   0.020
 4VH  plan-4  C21  0.020
 4VH  plan-4  H26  0.020
 4VH  plan-5  C19  0.020
 4VH  plan-5  N5   0.020
 4VH  plan-5  C23  0.020
 4VH  plan-5  O9   0.020
 4VH  plan-5  C24  0.020
 4VH  plan-5  H25  0.020
 4VH  plan-6  C10  0.020
 4VH  plan-6  C13  0.020
 4VH  plan-6  O13  0.020
 4VH  plan-6  N1   0.020
 4VH  plan-6  C14  0.020
 4VH  plan-6  H16  0.020

