# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 10:08:41 2020
#   Inital geometry file: a 226 line input string
#   Ligand name: "(2~{S})-~{N}-[(2~{S},3~{R})-1-[(4~{a}~{S},8~{a}~{S})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-2-yl]-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@@H]4CCCC[C@H]4C3)[C@@H](O)C(C)(C)O)cc1
#
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
 GVW  GVW  "(2~{S})-~{N}-[(2~{S},3~{R})-1-[(4~{a}~{S},8~{a}~{S})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-2-yl]-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide"
  ligand  102  46  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GVW
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
 GVW  C4   C  CH1   0  -0.218  -3.7978   2.8807   0.3485
 GVW  C5   C  CH2   0  -0.411  -4.5414   1.5753   0.6133
 GVW  C6   C  CH1   0  -0.227  -4.7892   0.7930  -0.6750
 GVW  C7   C  CH2   0  -0.421  -5.4974  -0.5403  -0.4461
 GVW  C8   C  CH1   0  -0.132  -4.7479  -1.5195   0.4667
 GVW  C24  C  CH1   0  -0.206  -0.9573  -1.5481   0.0951
 GVW  C53  C  CH2   0  -0.412  -3.5104   3.6494   1.6355
 GVW  C52  C  CH2   0  -0.433  -2.7588   4.9482   1.3631
 GVW  C51  C  CH2   0  -0.431  -3.5125   5.8185   0.3632
 GVW  C50  C  CH2   0  -0.414  -3.7998   5.0537  -0.9249
 GVW  C3   C  CH1   0  -0.206  -4.5543   3.7536  -0.6566
 GVW  C2   C  CH2   0  -0.415  -4.8378   2.9763  -1.9389
 GVW  C1   C  CH2   0  -0.413  -5.5636   1.6639  -1.6629
 GVW  C9   C  CH1   0   0.081  -5.4590  -2.8851   0.5016
 GVW  O21  O  OH1   0  -0.677  -5.3956  -3.5028  -0.7652
 GVW  N22  N  NH1   0  -0.625  -3.3717  -1.6476   0.0330
 GVW  C23  C  C     0   0.599  -2.3039  -1.4095   0.7951
 GVW  O49  O  O     0  -0.506  -2.3405  -1.0731   1.9720
 GVW  C40  C  CH2   0  -0.516  -0.1416  -2.6971   0.7197
 GVW  C41  C  CR6   0   0.102   1.2780  -2.6792   0.2342
 GVW  C42  C  CR16  0  -0.288   2.2556  -1.9684   0.9301
 GVW  C43  C  CR16  0  -0.322   3.5415  -1.8411   0.4404
 GVW  C44  C  CR6   0   0.364   3.8911  -2.4331  -0.7735
 GVW  O45  O  O2    0  -0.472   5.1627  -2.2498  -1.1836
 GVW  C46  C  CH3   0  -0.435   5.5489  -2.7649  -2.4403
 GVW  C47  C  CR16  0  -0.367   2.9343  -3.1651  -1.4722
 GVW  C48  C  CR16  0  -0.273   1.6451  -3.2748  -0.9638
 GVW  N25  N  NH1   0  -0.633  -0.2743  -0.2815   0.2248
 GVW  O39  O  O     0  -0.482   0.5073  -0.1799  -1.8981
 GVW  C27  C  CH1   0  -0.183   1.2179   1.5260  -0.3870
 GVW  C38  C  CH3   0  -0.660   0.4925   2.7499  -0.9445
 GVW  N28  N  NH1   0  -0.636   2.5528   1.3832  -0.9234
 GVW  C29  C  C     0   0.536   3.6241   2.0310  -0.4414
 GVW  O37  O  O     0  -0.491   3.5749   2.7995   0.5062
 GVW  C30  C  CH2   0  -0.404   4.9035   1.7505  -1.2172
 GVW  N31  N  NT    0  -0.418   6.0912   2.0274  -0.4556
 GVW  C32  C  CH2   0  -0.320   6.3055   1.0658   0.6127
 GVW  C33  C  CH2   0  -0.184   7.5594   1.4221   1.3875
 GVW  O34  O  O2    0  -0.485   8.6911   1.4813   0.5480
 GVW  C35  C  CH2   0  -0.190   8.4941   2.4147  -0.4909
 GVW  C36  C  CH2   0  -0.302   7.2633   2.0839  -1.3121
 GVW  H1   H  HCH1  0   0.198  -2.8291   2.6198  -0.1071
 GVW  H2   H  HCH2  0   0.234  -3.9674   0.9785   1.3264
 GVW  H3   H  HCH2  0   0.200  -5.5048   1.7947   1.0933
 GVW  H4   H  HCH1  0   0.205  -3.8113   0.5845  -1.1274
 GVW  H5   H  HCH2  0   0.225  -6.4851  -0.3594  -0.0079
 GVW  H6   H  HCH2  0   0.229  -5.6772  -1.0148  -1.4164
 GVW  H7   H  HCH1  0   0.268  -4.7284  -1.1084   1.4746
 GVW  H8   H  HCH1  0   0.285  -1.0866  -1.7430  -0.9696
 GVW  H9   H  HCH2  0   0.203  -4.4589   3.8779   2.1368
 GVW  H10  H  HCH2  0   0.220  -2.9400   3.0171   2.3227
 GVW  H11  H  HCH2  0   0.225  -2.5944   5.4940   2.2956
 GVW  H12  H  HCH2  0   0.205  -1.7657   4.7137   0.9625
 GVW  H13  H  HCH2  0   0.207  -4.4594   6.1411   0.8097
 GVW  H14  H  HCH2  0   0.224  -2.9466   6.7279   0.1454
 GVW  H15  H  HCH2  0   0.221  -4.3723   5.6795  -1.6163
 GVW  H16  H  HCH2  0   0.199  -2.8523   4.8220  -1.4278
 GVW  H17  H  HCH1  0   0.197  -5.5217   4.0135  -0.1999
 GVW  H18  H  HCH2  0   0.221  -5.4240   3.5949  -2.6252
 GVW  H19  H  HCH2  0   0.202  -3.8888   2.7643  -2.4465
 GVW  H20  H  HCH2  0   0.221  -5.7220   1.1177  -2.5976
 GVW  H21  H  HCH2  0   0.204  -6.5593   1.8756  -1.2547
 GVW  H22  H  HCH1  0   0.231  -6.5169  -2.6754   0.6979
 GVW  H23  H  HOH1  0   0.442  -4.5672  -3.9962  -0.8040
 GVW  H24  H  HCH3  0   0.251  -4.2082  -2.4535   3.0709
 GVW  H25  H  HCH3  0   0.225  -5.9502  -2.7349   3.2005
 GVW  H26  H  HCH3  0   0.232  -4.8177  -3.9584   3.7539
 GVW  H27  H  HCH3  0   0.231  -5.6224  -5.7910   2.3788
 GVW  H28  H  HCH3  0   0.228  -6.9604  -4.7508   1.9137
 GVW  H29  H  HCH3  0   0.236  -6.0091  -5.5679   0.6714
 GVW  H30  H  HOH1  0   0.449  -3.4574  -5.0531   1.7673
 GVW  H31  H  HNH1  0   0.396  -3.2162  -1.8842  -0.9344
 GVW  H32  H  HCH2  0   0.256  -0.1698  -2.6003   1.8071
 GVW  H33  H  HCH2  0   0.262  -0.6344  -3.6386   0.4674
 GVW  H34  H  HCR6  0   0.247   2.0051  -1.4965   1.8730
 GVW  H35  H  HCR6  0   0.256   4.2814  -1.2738   0.9909
 GVW  H36  H  HCH3  0   0.257   6.5887  -2.4819  -2.5846
 GVW  H37  H  HCH3  0   0.227   5.4745  -3.8550  -2.4786
 GVW  H38  H  HCH3  0   0.226   4.9531  -2.3445  -3.2550
 GVW  H39  H  HCR6  0   0.274   3.1691  -3.6500  -2.4103
 GVW  H40  H  HCR6  0   0.245   0.9115  -3.8374  -1.5297
 GVW  H41  H  HNH1  0   0.401  -0.2022   0.1050   1.1539
 GVW  H42  H  HCH1  0   0.270   1.2905   1.6182   0.6988
 GVW  H43  H  HCH3  0   0.238   0.4312   2.7034  -2.0313
 GVW  H44  H  HCH3  0   0.237  -0.5217   2.8170  -0.5466
 GVW  H45  H  HCH3  0   0.252   1.0222   3.6593  -0.6646
 GVW  H46  H  HNH1  0   0.398   2.6641   0.7681  -1.7154
 GVW  H47  H  HCH2  0   0.227   4.8842   0.7205  -1.6111
 GVW  H48  H  HCH2  0   0.285   4.8889   2.4108  -2.0911
 GVW  H50  H  HCH2  0   0.245   5.4593   1.0802   1.3015
 GVW  H51  H  HCH2  0   0.204   6.3907   0.0390   0.2175
 GVW  H52  H  HCH2  0   0.201   7.4095   2.3842   1.8973
 GVW  H53  H  HCH2  0   0.237   7.7546   0.6654   2.1487
 GVW  H54  H  HCH2  0   0.201   8.3962   3.4301  -0.0808
 GVW  H55  H  HCH2  0   0.238   9.3824   2.3938  -1.1240
 GVW  H56  H  HCH2  0   0.198   7.4246   1.1335  -1.8496
 GVW  H57  H  HCH2  0   0.245   7.1232   2.8613  -2.0671
 GVW  C10  C  CT    0   0.170  -5.0000  -3.8635   1.6039
 GVW  C11  C  CH3   0  -0.699  -4.9899  -3.2057   2.9811
 GVW  C12  C  CH3   0  -0.678  -5.9526  -5.0616   1.6349
 GVW  O13  O  OH1   0  -0.672  -3.6943  -4.2871   1.2341
 GVW  C26  C  C     0   0.566   0.4568   0.2595  -0.7600

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
 GVW  C30  C29  single    1.522  0.020  1.522
 GVW  C30  N31  single    1.438  0.020  1.438
 GVW  C32  N31  single    1.453  0.020  1.453
 GVW  C32  C33  single    1.516  0.020  1.516
 GVW  C29  O37  double    1.221  0.020  1.221
 GVW  C29  N28  single    1.342  0.020  1.342
 GVW  N31  C36  single    1.453  0.020  1.453
 GVW  C33  O34  single    1.410  0.020  1.410
 GVW  N28  C27  single    1.446  0.020  1.446
 GVW  C36  C35  single    1.516  0.020  1.516
 GVW  O34  C35  single    1.410  0.020  1.410
 GVW  C38  C27  single    1.528  0.020  1.528
 GVW  C27  C26  single    1.524  0.020  1.524
 GVW  C26  O39  double    1.221  0.020  1.221
 GVW  C26  N25  single    1.340  0.020  1.340
 GVW  C47  C48  aromatic  1.390  0.020  1.390
 GVW  C47  C44  aromatic  1.393  0.020  1.393
 GVW  N25  C24  single    1.445  0.020  1.445
 GVW  C48  C41  aromatic  1.387  0.020  1.387
 GVW  O45  C44  single    1.349  0.020  1.349
 GVW  O45  C46  single    1.412  0.020  1.412
 GVW  C44  C43  aromatic  1.395  0.020  1.395
 GVW  C24  C40  single    1.541  0.020  1.541
 GVW  C24  C23  single    1.524  0.020  1.524
 GVW  O49  C23  double    1.225  0.020  1.225
 GVW  C41  C40  single    1.500  0.020  1.500
 GVW  C41  C42  aromatic  1.395  0.020  1.395
 GVW  C52  C53  single    1.525  0.020  1.525
 GVW  C52  C51  single    1.525  0.020  1.525
 GVW  C23  N22  single    1.333  0.020  1.333
 GVW  C43  C42  aromatic  1.382  0.020  1.382
 GVW  C53  C4   single    1.526  0.020  1.526
 GVW  C51  C50  single    1.525  0.020  1.525
 GVW  C4   C5   single    1.526  0.020  1.526
 GVW  C4   C3   single    1.531  0.020  1.531
 GVW  C12  C10  single    1.531  0.020  1.531
 GVW  C50  C3   single    1.527  0.020  1.527
 GVW  N22  C8   single    1.449  0.020  1.449
 GVW  C5   C6   single    1.527  0.020  1.527
 GVW  C3   C2   single    1.526  0.020  1.526
 GVW  C8   C7   single    1.534  0.020  1.534
 GVW  C8   C9   single    1.540  0.020  1.540
 GVW  C6   C7   single    1.527  0.020  1.527
 GVW  C6   C1   single    1.528  0.020  1.528
 GVW  C10  O13  single    1.422  0.020  1.422
 GVW  C10  C9   single    1.544  0.020  1.544
 GVW  C10  C11  single    1.526  0.020  1.526
 GVW  C2   C1   single    1.525  0.020  1.525
 GVW  C9   O21  single    1.411  0.020  1.411
 GVW  C4   H1   single    0.970  0.020  1.090
 GVW  C5   H2   single    0.970  0.020  1.090
 GVW  C5   H3   single    0.970  0.020  1.090
 GVW  C6   H4   single    0.970  0.020  1.090
 GVW  C7   H5   single    0.970  0.020  1.090
 GVW  C7   H6   single    0.970  0.020  1.090
 GVW  C8   H7   single    0.970  0.020  1.090
 GVW  C24  H8   single    0.970  0.020  1.090
 GVW  C53  H9   single    0.970  0.020  1.090
 GVW  C53  H10  single    0.970  0.020  1.090
 GVW  C52  H11  single    0.970  0.020  1.090
 GVW  C52  H12  single    0.970  0.020  1.090
 GVW  C51  H13  single    0.970  0.020  1.090
 GVW  C51  H14  single    0.970  0.020  1.090
 GVW  C50  H15  single    0.970  0.020  1.090
 GVW  C50  H16  single    0.970  0.020  1.090
 GVW  C3   H17  single    0.970  0.020  1.090
 GVW  C2   H18  single    0.970  0.020  1.090
 GVW  C2   H19  single    0.970  0.020  1.090
 GVW  C1   H20  single    0.970  0.020  1.090
 GVW  C1   H21  single    0.970  0.020  1.090
 GVW  C9   H22  single    0.970  0.020  1.090
 GVW  O21  H23  single    0.850  0.020  0.980
 GVW  C11  H24  single    0.970  0.020  1.090
 GVW  C11  H25  single    0.970  0.020  1.090
 GVW  C11  H26  single    0.970  0.020  1.090
 GVW  C12  H27  single    0.970  0.020  1.090
 GVW  C12  H28  single    0.970  0.020  1.090
 GVW  C12  H29  single    0.970  0.020  1.090
 GVW  O13  H30  single    0.850  0.020  0.980
 GVW  N22  H31  single    0.860  0.020  1.020
 GVW  C40  H32  single    0.970  0.020  1.090
 GVW  C40  H33  single    0.970  0.020  1.090
 GVW  C42  H34  single    0.930  0.020  1.080
 GVW  C43  H35  single    0.930  0.020  1.080
 GVW  C46  H36  single    0.970  0.020  1.090
 GVW  C46  H37  single    0.970  0.020  1.090
 GVW  C46  H38  single    0.970  0.020  1.090
 GVW  C47  H39  single    0.930  0.020  1.080
 GVW  C48  H40  single    0.930  0.020  1.080
 GVW  N25  H41  single    0.860  0.020  1.020
 GVW  C27  H42  single    0.970  0.020  1.090
 GVW  C38  H43  single    0.970  0.020  1.090
 GVW  C38  H44  single    0.970  0.020  1.090
 GVW  C38  H45  single    0.970  0.020  1.090
 GVW  N28  H46  single    0.860  0.020  1.020
 GVW  C30  H47  single    0.970  0.020  1.090
 GVW  C30  H48  single    0.970  0.020  1.090
 GVW  C32  H50  single    0.970  0.020  1.090
 GVW  C32  H51  single    0.970  0.020  1.090
 GVW  C33  H52  single    0.970  0.020  1.090
 GVW  C33  H53  single    0.970  0.020  1.090
 GVW  C35  H54  single    0.970  0.020  1.090
 GVW  C35  H55  single    0.970  0.020  1.090
 GVW  C36  H56  single    0.970  0.020  1.090
 GVW  C36  H57  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
 GVW  H1   C4   C3   107.33  3.000
 GVW  H1   C4   C53  107.60  3.000
 GVW  C3   C4   C53  111.06  3.000
 GVW  H1   C4   C5   107.32  3.000
 GVW  C3   C4   C5   111.16  3.000
 GVW  C53  C4   C5   112.11  3.000
 GVW  H3   C5   H2   106.53  3.000
 GVW  H3   C5   C6   109.18  3.000
 GVW  H2   C5   C6   110.85  3.000
 GVW  H3   C5   C4   109.42  3.000
 GVW  H2   C5   C4   108.94  3.000
 GVW  C6   C5   C4   111.78  3.000
 GVW  H4   C6   C1   107.06  3.000
 GVW  H4   C6   C7   108.01  3.000
 GVW  C1   C6   C7   111.08  3.000
 GVW  H4   C6   C5   107.49  3.000
 GVW  C1   C6   C5   109.61  3.000
 GVW  C7   C6   C5   113.33  3.000
 GVW  H6   C7   H5   106.13  3.000
 GVW  H6   C7   C8   109.32  3.000
 GVW  H5   C7   C8   107.93  3.000
 GVW  H6   C7   C6   108.76  3.000
 GVW  H5   C7   C6   109.51  3.000
 GVW  C8   C7   C6   114.83  3.000
 GVW  H7   C8   N22  107.07  3.000
 GVW  H7   C8   C9   108.79  3.000
 GVW  N22  C8   C9   111.53  3.000
 GVW  H7   C8   C7   108.57  3.000
 GVW  C9   C8   C7   110.72  3.000
 GVW  N22  C8   C7   110.02  3.000
 GVW  H8   C24  N25  107.49  3.000
 GVW  H8   C24  C40  108.98  3.000
 GVW  N25  C24  C40  111.53  3.000
 GVW  H8   C24  C23  111.10  3.000
 GVW  C40  C24  C23  110.44  3.000
 GVW  N25  C24  C23  107.26  3.000
 GVW  H10  C53  H9   106.51  3.000
 GVW  H10  C53  C52  110.32  3.000
 GVW  H9   C53  C52  109.29  3.000
 GVW  H10  C53  C4   109.67  3.000
 GVW  H9   C53  C4   109.11  3.000
 GVW  C52  C53  C4   111.78  3.000
 GVW  H12  C52  H11  106.40  3.000
 GVW  H12  C52  C51  109.28  3.000
 GVW  H11  C52  C51  110.42  3.000
 GVW  H12  C52  C53  109.24  3.000
 GVW  H11  C52  C53  110.30  3.000
 GVW  C51  C52  C53  111.07  3.000
 GVW  H14  C51  H13  106.49  3.000
 GVW  H14  C51  C50  110.27  3.000
 GVW  H13  C51  C50  109.21  3.000
 GVW  H14  C51  C52  110.46  3.000
 GVW  H13  C51  C52  109.15  3.000
 GVW  C50  C51  C52  111.14  3.000
 GVW  H16  C50  H15  106.43  3.000
 GVW  H16  C50  C3   109.11  3.000
 GVW  H15  C50  C3   109.84  3.000
 GVW  H16  C50  C51  109.28  3.000
 GVW  H15  C50  C51  110.20  3.000
 GVW  C3   C50  C51  111.81  3.000
 GVW  H17  C3   C2   107.79  3.000
 GVW  H17  C3   C50  107.83  3.000
 GVW  C2   C3   C50  112.20  3.000
 GVW  H17  C3   C4   107.24  3.000
 GVW  C2   C3   C4   110.67  3.000
 GVW  C50  C3   C4   110.89  3.000
 GVW  H19  C2   H18  106.42  3.000
 GVW  H19  C2   C1   109.22  3.000
 GVW  H18  C2   C1   110.19  3.000
 GVW  H19  C2   C3   109.07  3.000
 GVW  H18  C2   C3   109.79  3.000
 GVW  C1   C2   C3   112.00  3.000
 GVW  H21  C1   H20  106.43  3.000
 GVW  H21  C1   C2   109.47  3.000
 GVW  H20  C1   C2   110.11  3.000
 GVW  H21  C1   C6   109.24  3.000
 GVW  H20  C1   C6   109.95  3.000
 GVW  C2   C1   C6   111.50  3.000
 GVW  H22  C9   O21  106.73  3.000
 GVW  H22  C9   C10  106.28  3.000
 GVW  O21  C9   C10  110.50  3.000
 GVW  H22  C9   C8   106.26  3.000
 GVW  O21  C9   C8   110.31  3.000
 GVW  C10  C9   C8   116.16  3.000
 GVW  H23  O21  C9   107.37  3.000
 GVW  H31  N22  C23  117.83  3.000
 GVW  H31  N22  C8   117.05  3.000
 GVW  C23  N22  C8   125.03  3.000
 GVW  O49  C23  N22  125.06  3.000
 GVW  N22  C23  C24  115.40  3.000
 GVW  O49  C23  C24  119.53  3.000
 GVW  H33  C40  H32  107.14  3.000
 GVW  H33  C40  C41  111.25  3.000
 GVW  H32  C40  C41  110.22  3.000
 GVW  H33  C40  C24  108.07  3.000
 GVW  H32  C40  C24  108.89  3.000
 GVW  C41  C40  C24  111.14  3.000
 GVW  C48  C41  C42  117.65  3.000
 GVW  C42  C41  C40  120.52  3.000
 GVW  C48  C41  C40  121.65  3.000
 GVW  H34  C42  C43  118.90  3.000
 GVW  H34  C42  C41  119.60  3.000
 GVW  C43  C42  C41  121.50  3.000
 GVW  H35  C43  C44  119.57  3.000
 GVW  H35  C43  C42  120.26  3.000
 GVW  C44  C43  C42  120.16  3.000
 GVW  C47  C44  O45  124.51  3.000
 GVW  O45  C44  C43  116.31  3.000
 GVW  C47  C44  C43  119.17  3.000
 GVW  C46  O45  C44  118.62  3.000
 GVW  H38  C46  H37  108.68  3.000
 GVW  H38  C46  H36  108.79  3.000
 GVW  H37  C46  H36  108.66  3.000
 GVW  H38  C46  O45  111.95  3.000
 GVW  H37  C46  O45  112.10  3.000
 GVW  H36  C46  O45  106.55  3.000
 GVW  H39  C47  C48  118.88  3.000
 GVW  H39  C47  C44  121.44  3.000
 GVW  C48  C47  C44  119.68  3.000
 GVW  H40  C48  C47  118.54  3.000
 GVW  H40  C48  C41  119.64  3.000
 GVW  C47  C48  C41  121.82  3.000
 GVW  H41  N25  C26  118.88  3.000
 GVW  H41  N25  C24  116.89  3.000
 GVW  C26  N25  C24  123.07  3.000
 GVW  H42  C27  N28  108.41  3.000
 GVW  H42  C27  C38  109.07  3.000
 GVW  N28  C27  C38  112.46  3.000
 GVW  H42  C27  C26  110.28  3.000
 GVW  C38  C27  C26  109.83  3.000
 GVW  N28  C27  C26  106.76  3.000
 GVW  H45  C38  H44  107.87  3.000
 GVW  H45  C38  H43  108.63  3.000
 GVW  H44  C38  H43  108.30  3.000
 GVW  H45  C38  C27  110.13  3.000
 GVW  H44  C38  C27  110.93  3.000
 GVW  H43  C38  C27  110.89  3.000
 GVW  H46  N28  C29  119.23  3.000
 GVW  H46  N28  C27  116.96  3.000
 GVW  C29  N28  C27  123.81  3.000
 GVW  C30  C29  O37  123.05  3.000
 GVW  O37  C29  N28  123.40  3.000
 GVW  C30  C29  N28  113.52  3.000
 GVW  H48  C30  H47  106.13  3.000
 GVW  H48  C30  N31  108.52  3.000
 GVW  H47  C30  N31  112.55  3.000
 GVW  H48  C30  C29  106.52  3.000
 GVW  H47  C30  C29  109.84  3.000
 GVW  N31  C30  C29  112.88  3.000
 GVW  C36  N31  C32  109.88  3.000
 GVW  C36  N31  C30  111.20  3.000
 GVW  C32  N31  C30  112.57  3.000
 GVW  H51  C32  H50  107.35  3.000
 GVW  H51  C32  C33  109.75  3.000
 GVW  H50  C32  C33  108.40  3.000
 GVW  H51  C32  N31  111.34  3.000
 GVW  H50  C32  N31  109.93  3.000
 GVW  C33  C32  N31  110.00  3.000
 GVW  H53  C33  H52  107.93  3.000
 GVW  H53  C33  O34  107.51  3.000
 GVW  H52  C33  O34  110.41  3.000
 GVW  H53  C33  C32  109.97  3.000
 GVW  H52  C33  C32  109.27  3.000
 GVW  O34  C33  C32  111.67  3.000
 GVW  C35  O34  C33  110.74  3.000
 GVW  H55  C35  H54  107.86  3.000
 GVW  H55  C35  C36  110.03  3.000
 GVW  H54  C35  C36  109.35  3.000
 GVW  H55  C35  O34  107.52  3.000
 GVW  H54  C35  O34  110.42  3.000
 GVW  C36  C35  O34  111.59  3.000
 GVW  H57  C36  H56  107.15  3.000
 GVW  H57  C36  C35  108.85  3.000
 GVW  H56  C36  C35  109.46  3.000
 GVW  H57  C36  N31  109.36  3.000
 GVW  H56  C36  N31  111.81  3.000
 GVW  C35  C36  N31  110.13  3.000
 GVW  O13  C10  C12  110.10  3.000
 GVW  O13  C10  C11  110.92  3.000
 GVW  C12  C10  C11  108.85  3.000
 GVW  C11  C10  C9   111.91  3.000
 GVW  O13  C10  C9   106.04  3.000
 GVW  C12  C10  C9   108.99  3.000
 GVW  H26  C11  H25  107.07  3.000
 GVW  H26  C11  H24  107.73  3.000
 GVW  H25  C11  H24  108.48  3.000
 GVW  H26  C11  C10  110.03  3.000
 GVW  H25  C11  C10  111.19  3.000
 GVW  H24  C11  C10  112.15  3.000
 GVW  H29  C12  H28  108.08  3.000
 GVW  H29  C12  H27  107.90  3.000
 GVW  H28  C12  H27  107.18  3.000
 GVW  H29  C12  C10  112.20  3.000
 GVW  H28  C12  C10  110.92  3.000
 GVW  H27  C12  C10  110.37  3.000
 GVW  H30  O13  C10  108.60  3.000
 GVW  C27  C26  O39  120.43  3.000
 GVW  O39  C26  N25  124.20  3.000
 GVW  C27  C26  N25  115.34  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
 GVW  CONST_01  C44  C47  C48  C41     0.00   0.0  0
 GVW  CONST_02  C44  C43  C42  C41     0.00   0.0  0
 GVW  CONST_03  C47  C48  C41  C42     0.00   0.0  0
 GVW  CONST_04  C47  C44  C43  C42     0.00   0.0  0
 GVW  CONST_05  C48  C47  C44  C43     0.00   0.0  0
 GVW  CONST_06  C48  C41  C42  C43     0.00   0.0  0
 GVW  CONST_07  C47  C48  C41  C40   180.00   0.0  0
 GVW  CONST_08  C43  C42  C41  C40   180.00   0.0  0
 GVW  CONST_09  O45  C44  C43  C42   180.00   0.0  0
 GVW  CONST_10  C48  C47  C44  O45   180.00   0.0  0
 GVW  CONST_11  H39  C47  C48  C41   180.00   0.0  0
 GVW  CONST_12  H35  C43  C42  C41   180.00   0.0  0
 GVW  CONST_13  H40  C48  C41  C42   180.00   0.0  0
 GVW  CONST_14  H34  C42  C43  C44   180.00   0.0  0
 GVW  CONST_15  C24  C23  N22  C8    180.00   0.0  0
 GVW  CONST_16  O49  C23  N22  C8      0.00   0.0  0
 GVW  CONST_17  C27  C26  N25  C24   180.00   0.0  0
 GVW  CONST_18  O39  C26  N25  C24     0.00   0.0  0
 GVW  CONST_19  C30  C29  N28  C27   180.00   0.0  0
 GVW  CONST_20  O37  C29  N28  C27     0.00   0.0  0
 GVW  CONST_21  H31  N22  C23  C24     0.00   0.0  0
 GVW  CONST_22  H41  N25  C26  O39   180.00   0.0  0
 GVW  CONST_23  H46  N28  C29  O37   180.00   0.0  0
 GVW  Var_01    C51  C52  C53  C4     55.41  30.0  1
 GVW  Var_02    C3   C2   C1   C6    -55.84  30.0  1
 GVW  Var_03    C50  C51  C52  C53   -55.04  30.0  1
 GVW  Var_04    C3   C50  C51  C52    55.46  30.0  1
 GVW  Var_05    O34  C33  C32  N31   -57.19  30.0  1
 GVW  Var_06    O34  C35  C36  N31    57.13  30.0  1
 GVW  Var_07    C35  C36  N31  C32   -56.25  30.0  1
 GVW  Var_08    C36  N31  C32  C33    56.22  30.0  1
 GVW  Var_09    C36  C35  O34  C33   -57.40  30.0  1
 GVW  Var_10    C48  C41  C40  C24   -84.28  30.0  2
 GVW  Var_11    C47  C44  O45  C46     3.71  30.0  2
 GVW  Var_12    C32  N31  C30  C29    70.93  30.0  3
 GVW  Var_13    N31  C30  C29  N28  -158.84  30.0  1
 GVW  Var_14    H36  C46  O45  C44   178.26  30.0  3
 GVW  Var_15    H27  C12  C10  C9    177.50  30.0  3
 GVW  Var_16    H24  C11  C10  C9    -69.13  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
 GVW  chir_01  C4   C53  C5   C3   negativ
 GVW  chir_02  C6   C1   C7   C5   positiv
 GVW  chir_03  C8   N22  C9   C7   positiv
 GVW  chir_04  C24  N25  C23  C40  positiv
 GVW  chir_05  C3   C4   C50  C2   negativ
 GVW  chir_06  C9   O21  C8   C10  positiv
 GVW  chir_07  C27  N28  C38  C26  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
 GVW  plan-1  C40  0.020
 GVW  plan-1  C41  0.020
 GVW  plan-1  C42  0.020
 GVW  plan-1  C43  0.020
 GVW  plan-1  C44  0.020
 GVW  plan-1  O45  0.020
 GVW  plan-1  C47  0.020
 GVW  plan-1  C48  0.020
 GVW  plan-1  H34  0.020
 GVW  plan-1  H35  0.020
 GVW  plan-1  H39  0.020
 GVW  plan-1  H40  0.020
 GVW  plan-2  C8   0.020
 GVW  plan-2  C24  0.020
 GVW  plan-2  N22  0.020
 GVW  plan-2  C23  0.020
 GVW  plan-2  O49  0.020
 GVW  plan-2  H31  0.020
 GVW  plan-3  C27  0.020
 GVW  plan-3  N28  0.020
 GVW  plan-3  C29  0.020
 GVW  plan-3  O37  0.020
 GVW  plan-3  C30  0.020
 GVW  plan-3  H46  0.020
 GVW  plan-4  C24  0.020
 GVW  plan-4  N25  0.020
 GVW  plan-4  O39  0.020
 GVW  plan-4  C27  0.020
 GVW  plan-4  H41  0.020
 GVW  plan-4  C26  0.020

