# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 21:03:33 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: "~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-methoxy-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1sc(C)nc1)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
#
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
 GT5  GT5  "~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-methoxy-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide"
  ligand  81  40  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GT5
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
 GT5  C4   C  CH3   0  -0.723   9.3579   1.1738  -1.6131
 GT5  C6   C  CR5   0  -0.382   5.8575  -0.2893  -0.7389
 GT5  C7   C  C     0   0.566   4.4942  -0.5325  -0.2312
 GT5  C10  C  C     0   0.574   1.5430   0.1977  -0.3948
 GT5  C13  C  C     0   0.575  -1.9840  -0.6020  -0.1233
 GT5  C15  C  CH1   0  -0.086  -4.4443  -0.4559  -0.2742
 GT5  C17  C  CR6   0   0.130  -4.1690   1.9607   0.3042
 GT5  C20  C  CR6   0   0.095  -2.3412   3.6955   1.5701
 GT5  C21  C  CH2   0  -0.355  -1.3323   4.5813   2.2537
 GT5  C24  C  CR16  0  -0.284  -4.2045   2.1589   1.6832
 GT5  C26  C  CH2   0  -0.621  -4.7679  -2.9009  -0.7204
 GT5  C28  C  CH3   0  -0.783  -4.7973  -5.6408  -1.3513
 GT5  C3   C  CR5   0   0.083   8.0846   0.4377  -1.3992
 GT5  S5   S  S2    0   0.234   6.8004   1.1300  -0.4733
 GT5  N2   N  N     0  -0.374   7.8234  -0.7484  -1.8564
 GT5  C1   C  CR15  0   0.018   6.5833  -1.1639  -1.4904
 GT5  O44  O  O     0  -0.473   3.9942  -1.6454  -0.2981
 GT5  N8   N  NH1   0  -0.659   3.8561   0.5173   0.3203
 GT5  C9   C  CH1   0  -0.222   2.4993   0.3919   0.7826
 GT5  C40  C  CH2   0  -0.443   2.0868   1.6461   1.5586
 GT5  C41  C  CH1   0  -0.232   2.9589   1.9683   2.7743
 GT5  C43  C  CH3   0  -0.658   2.4306   3.2318   3.4463
 GT5  C42  C  CH3   0  -0.667   3.0156   0.8135   3.7673
 GT5  N11  N  NH1   0  -0.633   0.4176  -0.4603  -0.0848
 GT5  C12  C  CH1   0  -0.257  -0.7120  -0.5369  -0.9703
 GT5  C32  C  CH2   0  -0.134  -0.6628  -1.7379  -1.9106
 GT5  O36  O  O2    0  -0.482  -0.8826  -2.9021  -1.1623
 GT5  C34  C  CH3   0  -0.407  -1.0132  -4.0488  -1.9671
 GT5  N14  N  NH1   0  -0.635  -3.1105  -0.4533  -0.8322
 GT5  C25  C  CH2   0  -0.439  -5.2950  -1.4984  -0.9984
 GT5  S27  S  S     0   1.192  -5.3974  -4.0664  -1.9211
 GT5  O29  O  OS    0  -0.687  -6.8592  -4.0676  -1.8529
 GT5  O30  O  OS    0  -0.684  -4.7739  -3.7735  -3.2138
 GT5  C16  C  CH2   0  -0.519  -5.0618   0.9483  -0.3533
 GT5  C18  C  CR16  0  -0.296  -3.2204   2.6621  -0.4317
 GT5  C19  C  CR16  0  -0.294  -2.3182   3.5142   0.1924
 GT5  N22  N  NH2   0  -0.790  -1.9605   5.4650   3.2220
 GT5  C23  C  CR16  0  -0.272  -3.3116   3.0167   2.3055
 GT5  H1   H  HCH3  0   0.272   9.8569   1.3781  -0.6656
 GT5  H2   H  HCH3  0   0.271  10.0230   0.5796  -2.2353
 GT5  H3   H  HCH3  0   0.272   9.1821   2.1305  -2.1051
 GT5  H4   H  HCH1  0   0.271  -4.3511  -0.7324   0.7772
 GT5  H5   H  HCH2  0   0.235  -0.6236   3.9467   2.7951
 GT5  H6   H  HCH2  0   0.212  -0.7405   5.1024   1.4886
 GT5  H7   H  HCR6  0   0.239  -4.9381   1.6291   2.2812
 GT5  H8   H  HCH2  0   0.297  -3.6789  -2.9477  -0.7930
 GT5  H9   H  HCH2  0   0.307  -5.0640  -3.2521   0.2693
 GT5  H10  H  HCH3  0   0.297  -5.1968  -5.8452  -0.3609
 GT5  H11  H  HCH3  0   0.313  -5.1456  -6.3933  -2.0577
 GT5  H12  H  HCH3  0   0.284  -3.7097  -5.6321  -1.3283
 GT5  H13  H  HCR5  0   0.285   6.2292  -2.1356  -1.8033
 GT5  H14  H  HNH1  0   0.405   4.2023   1.4517   0.1635
 GT5  H15  H  HCH1  0   0.280   2.4315  -0.4777   1.4416
 GT5  H16  H  HCH2  0   0.250   2.0831   2.5025   0.8759
 GT5  H17  H  HCH2  0   0.245   1.0525   1.5151   1.8909
 GT5  H18  H  HCH1  0   0.224   3.9778   2.1754   2.4297
 GT5  H19  H  HCH3  0   0.219   1.4214   3.0741   3.8354
 GT5  H20  H  HCH3  0   0.233   3.0634   3.5279   4.2841
 GT5  H21  H  HCH3  0   0.227   2.3870   4.0698   2.7482
 GT5  H22  H  HCH3  0   0.219   2.0119   0.5146   4.0793
 GT5  H23  H  HCH3  0   0.232   3.5135  -0.0657   3.3566
 GT5  H24  H  HCH3  0   0.235   3.5672   1.1045   4.6626
 GT5  H25  H  HNH1  0   0.401   0.2821  -0.8025   0.8552
 GT5  H26  H  HCH1  0   0.294  -0.7393   0.3645  -1.5899
 GT5  H27  H  HCH2  0   0.213  -1.4251  -1.6177  -2.6926
 GT5  H28  H  HCH2  0   0.237   0.3097  -1.7612  -2.4196
 GT5  H29  H  HCH3  0   0.202  -1.8806  -3.9799  -2.6347
 GT5  H30  H  HCH3  0   0.220  -0.1240  -4.2216  -2.5839
 GT5  H31  H  HCH3  0   0.239  -1.1469  -4.9060  -1.3083
 GT5  H32  H  HNH1  0   0.401  -3.0317  -0.2160  -1.8101
 GT5  H33  H  HCH2  0   0.272  -6.3309  -1.4159  -0.6690
 GT5  H34  H  HCH2  0   0.255  -5.2801  -1.2795  -2.0700
 GT5  H35  H  HCH2  0   0.251  -5.2323   1.2103  -1.4017
 GT5  H36  H  HCH2  0   0.259  -6.0404   0.9176   0.1308
 GT5  H37  H  HCR6  0   0.241  -3.1817   2.5427  -1.5085
 GT5  H38  H  HCR6  0   0.241  -1.5864   4.0434  -0.4071
 GT5  H39  H  HNH2  0   0.351  -1.2466   5.9798   3.7214
 GT5  H40  H  HNH2  0   0.342  -2.5165   6.1575   2.7360
 GT5  H42  H  HCR6  0   0.240  -3.3658   3.1624   3.3773
 GT5  O39  O  O     0  -0.487   1.7747   0.6622  -1.4990
 GT5  O31  O  O     0  -0.471  -1.9452  -0.8083   1.0775

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
 GT5  N2   C1   aromatic  1.358  0.020  1.358
 GT5  N2   C3   aromatic  1.298  0.020  1.298
 GT5  C1   C6   aromatic  1.362  0.020  1.362
 GT5  C3   C4   single    1.486  0.020  1.486
 GT5  C3   S5   aromatic  1.728  0.020  1.728
 GT5  C6   C7   single    1.475  0.020  1.475
 GT5  C6   S5   aromatic  1.725  0.020  1.725
 GT5  O44  C7   double    1.222  0.020  1.222
 GT5  C7   N8   single    1.347  0.020  1.347
 GT5  C43  C41  single    1.526  0.020  1.526
 GT5  C42  C41  single    1.524  0.020  1.524
 GT5  N8   C9   single    1.439  0.020  1.439
 GT5  C40  C41  single    1.530  0.020  1.530
 GT5  C40  C9   single    1.531  0.020  1.531
 GT5  C9   C10  single    1.529  0.020  1.529
 GT5  C10  O39  double    1.220  0.020  1.220
 GT5  C10  N11  single    1.340  0.020  1.340
 GT5  N11  C12  single    1.437  0.020  1.437
 GT5  C12  C32  single    1.526  0.020  1.526
 GT5  C12  C13  single    1.530  0.020  1.530
 GT5  C32  O36  single    1.401  0.020  1.401
 GT5  O31  C13  double    1.219  0.020  1.219
 GT5  C13  N14  single    1.339  0.020  1.339
 GT5  O36  C34  single    1.407  0.020  1.407
 GT5  C23  C24  aromatic  1.386  0.020  1.386
 GT5  C23  C20  aromatic  1.394  0.020  1.394
 GT5  N22  C21  single    1.454  0.020  1.454
 GT5  C21  C20  single    1.507  0.020  1.507
 GT5  C24  C17  aromatic  1.394  0.020  1.394
 GT5  C20  C19  aromatic  1.390  0.020  1.390
 GT5  N14  C15  single    1.446  0.020  1.446
 GT5  C15  C16  single    1.536  0.020  1.536
 GT5  C15  C25  single    1.528  0.020  1.528
 GT5  C17  C18  aromatic  1.390  0.020  1.390
 GT5  C17  C16  single    1.501  0.020  1.501
 GT5  C19  C18  aromatic  1.389  0.020  1.389
 GT5  C28  S27  single    1.779  0.020  1.779
 GT5  C25  C26  single    1.524  0.020  1.524
 GT5  C26  S27  single    1.788  0.020  1.788
 GT5  S27  O29  double    1.463  0.020  1.463
 GT5  S27  O30  double    1.465  0.020  1.465
 GT5  C4   H1   single    0.970  0.020  1.090
 GT5  C4   H2   single    0.970  0.020  1.090
 GT5  C4   H3   single    0.970  0.020  1.090
 GT5  C15  H4   single    0.970  0.020  1.090
 GT5  C21  H5   single    0.970  0.020  1.090
 GT5  C21  H6   single    0.970  0.020  1.090
 GT5  C24  H7   single    0.930  0.020  1.080
 GT5  C26  H8   single    0.970  0.020  1.090
 GT5  C26  H9   single    0.970  0.020  1.090
 GT5  C28  H10  single    0.970  0.020  1.090
 GT5  C28  H11  single    0.970  0.020  1.090
 GT5  C28  H12  single    0.970  0.020  1.090
 GT5  C1   H13  single    0.930  0.020  1.080
 GT5  N8   H14  single    0.860  0.020  1.020
 GT5  C9   H15  single    0.970  0.020  1.090
 GT5  C40  H16  single    0.970  0.020  1.090
 GT5  C40  H17  single    0.970  0.020  1.090
 GT5  C41  H18  single    0.970  0.020  1.090
 GT5  C43  H19  single    0.970  0.020  1.090
 GT5  C43  H20  single    0.970  0.020  1.090
 GT5  C43  H21  single    0.970  0.020  1.090
 GT5  C42  H22  single    0.970  0.020  1.090
 GT5  C42  H23  single    0.970  0.020  1.090
 GT5  C42  H24  single    0.970  0.020  1.090
 GT5  N11  H25  single    0.860  0.020  1.020
 GT5  C12  H26  single    0.970  0.020  1.090
 GT5  C32  H27  single    0.970  0.020  1.090
 GT5  C32  H28  single    0.970  0.020  1.090
 GT5  C34  H29  single    0.970  0.020  1.090
 GT5  C34  H30  single    0.970  0.020  1.090
 GT5  C34  H31  single    0.970  0.020  1.090
 GT5  N14  H32  single    0.860  0.020  1.020
 GT5  C25  H33  single    0.970  0.020  1.090
 GT5  C25  H34  single    0.970  0.020  1.090
 GT5  C16  H35  single    0.970  0.020  1.090
 GT5  C16  H36  single    0.970  0.020  1.090
 GT5  C18  H37  single    0.930  0.020  1.080
 GT5  C19  H38  single    0.930  0.020  1.080
 GT5  N22  H39  single    0.890  0.020  1.040
 GT5  N22  H40  single    0.890  0.020  1.040
 GT5  C23  H42  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
 GT5  H3   C4   H2   108.66  3.000
 GT5  H3   C4   H1   107.56  3.000
 GT5  H2   C4   H1   108.64  3.000
 GT5  H3   C4   C3   111.20  3.000
 GT5  H2   C4   C3   109.61  3.000
 GT5  H1   C4   C3   111.09  3.000
 GT5  C1   C6   S5   108.78  3.000
 GT5  S5   C6   C7   126.02  3.000
 GT5  C1   C6   C7   125.20  3.000
 GT5  N8   C7   O44  122.59  3.000
 GT5  N8   C7   C6   116.77  3.000
 GT5  O44  C7   C6   120.63  3.000
 GT5  N11  C10  O39  123.77  3.000
 GT5  N11  C10  C9   114.17  3.000
 GT5  O39  C10  C9   121.99  3.000
 GT5  N14  C13  O31  124.54  3.000
 GT5  N14  C13  C12  113.69  3.000
 GT5  O31  C13  C12  121.75  3.000
 GT5  H4   C15  C16  108.40  3.000
 GT5  H4   C15  C25  109.35  3.000
 GT5  C16  C15  C25  112.06  3.000
 GT5  H4   C15  N14  107.07  3.000
 GT5  C25  C15  N14  109.39  3.000
 GT5  C16  C15  N14  110.44  3.000
 GT5  C18  C17  C16  120.93  3.000
 GT5  C16  C17  C24  120.94  3.000
 GT5  C18  C17  C24  117.99  3.000
 GT5  C23  C20  C19  118.10  3.000
 GT5  C19  C20  C21  121.02  3.000
 GT5  C23  C20  C21  120.87  3.000
 GT5  H6   C21  H5   105.71  3.000
 GT5  H6   C21  N22  114.09  3.000
 GT5  H5   C21  N22  107.62  3.000
 GT5  H6   C21  C20  108.88  3.000
 GT5  H5   C21  C20  108.49  3.000
 GT5  N22  C21  C20  111.73  3.000
 GT5  H7   C24  C23  119.38  3.000
 GT5  H7   C24  C17  119.56  3.000
 GT5  C23  C24  C17  121.07  3.000
 GT5  H9   C26  H8   108.48  3.000
 GT5  H9   C26  S27  107.68  3.000
 GT5  H8   C26  S27  106.17  3.000
 GT5  H9   C26  C25  111.58  3.000
 GT5  H8   C26  C25  111.85  3.000
 GT5  S27  C26  C25  110.84  3.000
 GT5  H12  C28  H11  109.80  3.000
 GT5  H12  C28  H10  110.46  3.000
 GT5  H11  C28  H10  110.08  3.000
 GT5  H12  C28  S27  109.70  3.000
 GT5  H11  C28  S27  107.21  3.000
 GT5  H10  C28  S27  109.53  3.000
 GT5  N2   C3   S5   113.91  3.000
 GT5  S5   C3   C4   121.03  3.000
 GT5  N2   C3   C4   125.06  3.000
 GT5  C3   S5   C6    89.66  3.000
 GT5  C1   N2   C3   111.62  3.000
 GT5  H13  C1   N2   119.75  3.000
 GT5  H13  C1   C6   124.22  3.000
 GT5  N2   C1   C6   116.02  3.000
 GT5  H14  N8   C9   117.02  3.000
 GT5  H14  N8   C7   119.72  3.000
 GT5  C9   N8   C7   120.69  3.000
 GT5  H15  C9   C40  109.23  3.000
 GT5  H15  C9   N8   108.75  3.000
 GT5  C40  C9   N8   110.21  3.000
 GT5  H15  C9   C10  108.92  3.000
 GT5  C40  C9   C10  109.01  3.000
 GT5  N8   C9   C10  110.70  3.000
 GT5  H17  C40  H16  106.25  3.000
 GT5  H17  C40  C41  108.82  3.000
 GT5  H16  C40  C41  109.42  3.000
 GT5  H17  C40  C9   108.09  3.000
 GT5  H16  C40  C9   108.99  3.000
 GT5  C41  C40  C9   114.92  3.000
 GT5  H18  C41  C42  108.28  3.000
 GT5  H18  C41  C43  107.70  3.000
 GT5  C42  C41  C43  110.70  3.000
 GT5  H18  C41  C40  108.67  3.000
 GT5  C42  C41  C40  112.29  3.000
 GT5  C43  C41  C40  109.08  3.000
 GT5  H21  C43  H20  107.82  3.000
 GT5  H21  C43  H19  107.55  3.000
 GT5  H20  C43  H19  107.54  3.000
 GT5  H21  C43  C41  111.59  3.000
 GT5  H20  C43  C41  111.24  3.000
 GT5  H19  C43  C41  110.92  3.000
 GT5  H24  C42  H23  107.05  3.000
 GT5  H24  C42  H22  107.65  3.000
 GT5  H23  C42  H22  107.84  3.000
 GT5  H24  C42  C41  110.57  3.000
 GT5  H23  C42  C41  112.48  3.000
 GT5  H22  C42  C41  111.05  3.000
 GT5  H25  N11  C12  116.75  3.000
 GT5  H25  N11  C10  119.65  3.000
 GT5  C12  N11  C10  122.93  3.000
 GT5  H26  C12  C32  107.47  3.000
 GT5  H26  C12  N11  108.95  3.000
 GT5  C32  C12  N11  113.34  3.000
 GT5  H26  C12  C13  109.14  3.000
 GT5  C32  C12  C13  109.54  3.000
 GT5  N11  C12  C13  108.34  3.000
 GT5  H28  C32  H27  106.67  3.000
 GT5  H28  C32  O36  111.65  3.000
 GT5  H27  C32  O36  111.24  3.000
 GT5  H28  C32  C12  109.32  3.000
 GT5  H27  C32  C12  109.28  3.000
 GT5  O36  C32  C12  108.64  3.000
 GT5  C34  O36  C32  112.71  3.000
 GT5  H31  C34  H30  108.42  3.000
 GT5  H31  C34  H29  108.69  3.000
 GT5  H30  C34  H29  108.00  3.000
 GT5  H31  C34  O36  107.86  3.000
 GT5  H30  C34  O36  112.04  3.000
 GT5  H29  C34  O36  111.74  3.000
 GT5  H32  N14  C15  116.51  3.000
 GT5  H32  N14  C13  118.24  3.000
 GT5  C15  N14  C13  124.86  3.000
 GT5  H34  C25  H33  107.08  3.000
 GT5  H34  C25  C26  110.99  3.000
 GT5  H33  C25  C26  110.07  3.000
 GT5  H34  C25  C15  108.68  3.000
 GT5  H33  C25  C15  109.53  3.000
 GT5  C26  C25  C15  110.42  3.000
 GT5  O30  S27  O29  117.81  3.000
 GT5  O30  S27  C28  108.43  3.000
 GT5  O29  S27  C28  108.75  3.000
 GT5  O30  S27  C26  108.20  3.000
 GT5  O29  S27  C26  108.72  3.000
 GT5  C28  S27  C26  104.07  3.000
 GT5  H36  C16  H35  106.97  3.000
 GT5  H36  C16  C17  110.95  3.000
 GT5  H35  C16  C17  110.54  3.000
 GT5  H36  C16  C15  108.16  3.000
 GT5  H35  C16  C15  109.33  3.000
 GT5  C17  C16  C15  110.78  3.000
 GT5  H37  C18  C19  119.39  3.000
 GT5  H37  C18  C17  119.63  3.000
 GT5  C19  C18  C17  120.98  3.000
 GT5  H38  C19  C18  119.31  3.000
 GT5  H38  C19  C20  119.72  3.000
 GT5  C18  C19  C20  120.97  3.000
 GT5  H40  N22  H39  106.05  3.000
 GT5  H40  N22  C21  109.48  3.000
 GT5  H39  N22  C21  109.46  3.000
 GT5  H42  C23  C24  119.70  3.000
 GT5  H42  C23  C20  119.43  3.000
 GT5  C24  C23  C20  120.87  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
 GT5  CONST_01  C3   N2   C1   C6      0.00   0.0  0
 GT5  CONST_02  N2   C3   S5   C6      0.00   0.0  0
 GT5  CONST_03  C20  C23  C24  C17     0.00   0.0  0
 GT5  CONST_04  C20  C19  C18  C17     0.00   0.0  0
 GT5  CONST_05  C19  C20  C23  C24     0.00   0.0  0
 GT5  CONST_06  C19  C18  C17  C24     0.00   0.0  0
 GT5  CONST_07  C1   C6   S5   C3      0.00   0.0  0
 GT5  CONST_08  C1   N2   C3   S5      0.00   0.0  0
 GT5  CONST_09  N2   C1   C6   S5      0.00   0.0  0
 GT5  CONST_10  C23  C24  C17  C18     0.00   0.0  0
 GT5  CONST_11  C23  C20  C19  C18     0.00   0.0  0
 GT5  CONST_12  C1   N2   C3   C4    180.00   0.0  0
 GT5  CONST_13  C6   S5   C3   C4    180.00   0.0  0
 GT5  CONST_14  N2   C1   C6   C7    180.00   0.0  0
 GT5  CONST_15  C3   S5   C6   C7    180.00   0.0  0
 GT5  CONST_16  C24  C23  C20  C21   180.00   0.0  0
 GT5  CONST_17  C18  C19  C20  C21   180.00   0.0  0
 GT5  CONST_18  C23  C24  C17  C16   180.00   0.0  0
 GT5  CONST_19  C19  C18  C17  C16   180.00   0.0  0
 GT5  CONST_20  H42  C23  C24  C17   180.00   0.0  0
 GT5  CONST_21  H38  C19  C18  C17   180.00   0.0  0
 GT5  CONST_22  H7   C24  C23  C20   180.00   0.0  0
 GT5  CONST_23  H37  C18  C19  C20   180.00   0.0  0
 GT5  CONST_24  H13  C1   N2   C3    180.00   0.0  0
 GT5  CONST_25  C9   N8   C7   C6    180.00   0.0  0
 GT5  CONST_27  C12  C13  N14  C15   180.00   0.0  0
 GT5  CONST_28  O31  C13  N14  C15     0.00   0.0  0
 GT5  CONST_29  C9   N8   C7   O44     0.00   0.0  0
 GT5  CONST_30  C12  N11  C10  C9    180.00   0.0  0
 GT5  CONST_31  C12  N11  C10  O39     0.00   0.0  0
 GT5  CONST_32  H25  N11  C10  C9      0.00   0.0  0
 GT5  CONST_33  H32  N14  C13  C12     0.00   0.0  0
 GT5  Var_01    C24  C17  C16  C15   -83.33  30.0  3
 GT5  Var_02    O44  C7   C6   S5   -168.57  30.0  2
 GT5  Var_03    N22  C21  C20  C19   134.29  30.0  1
 GT5  Var_04    H1   C4   C3   S5     61.13  30.0  2
 GT5  Var_05    H39  N22  C21  C20   174.67  30.0  3
 GT5  Var_06    S27  C26  C25  C15  -162.42  30.0  3
 GT5  Var_07    C25  C26  S27  C28  -175.18  30.0  1
 GT5  Var_08    C43  C41  C40  C9   -179.83  30.0  3
 GT5  Var_09    H10  C28  S27  C26    61.16  30.0  3
 GT5  Var_10    H19  C43  C41  C40    63.75  30.0  3
 GT5  Var_11    H22  C42  C41  C40   -55.39  30.0  3
 GT5  Var_12    H29  C34  O36  C32   -62.46  30.0  3
 GT5  Var_13    H27  C32  O36  C34    52.60  30.0  1

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
 GT5  chir_01  C15  N14  C16  C25  negativ
 GT5  chir_02  C9   N8   C40  C10  negativ
 GT5  chir_03  C12  N11  C32  C13  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
 GT5  plan-1  C4   0.020
 GT5  plan-1  C6   0.020
 GT5  plan-1  C7   0.020
 GT5  plan-1  C3   0.020
 GT5  plan-1  S5   0.020
 GT5  plan-1  N2   0.020
 GT5  plan-1  C1   0.020
 GT5  plan-1  H13  0.020
 GT5  plan-2  C17  0.020
 GT5  plan-2  C20  0.020
 GT5  plan-2  C21  0.020
 GT5  plan-2  C24  0.020
 GT5  plan-2  C16  0.020
 GT5  plan-2  C18  0.020
 GT5  plan-2  C19  0.020
 GT5  plan-2  C23  0.020
 GT5  plan-2  H7   0.020
 GT5  plan-2  H37  0.020
 GT5  plan-2  H38  0.020
 GT5  plan-2  H42  0.020
 GT5  plan-3  C6   0.020
 GT5  plan-3  C7   0.020
 GT5  plan-3  O44  0.020
 GT5  plan-3  N8   0.020
 GT5  plan-3  C9   0.020
 GT5  plan-3  H14  0.020
 GT5  plan-4  C10  0.020
 GT5  plan-4  C9   0.020
 GT5  plan-4  N11  0.020
 GT5  plan-4  C12  0.020
 GT5  plan-4  H25  0.020
 GT5  plan-4  O39  0.020
 GT5  plan-5  C13  0.020
 GT5  plan-5  C15  0.020
 GT5  plan-5  C12  0.020
 GT5  plan-5  N14  0.020
 GT5  plan-5  H32  0.020
 GT5  plan-5  O31  0.020

