# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 11:24:35 2020
#   Inital geometry file: a 215 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-cyclohexyl-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: CC(C)C[C@H](NC(=O)c1sc(C)nc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CC[S](C)(=O)=O)Cc3ccc(CN)cc3
#
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
 GTW  GTW  "~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide"
  ligand  93  44  .  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_GTW
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
 GTW  C4   C  CH3   0  -0.722   6.3594   5.3688  -2.8460
 GTW  C6   C  CR5   0  -0.378   5.3343   2.6750  -0.2296
 GTW  C7   C  C     0   0.559   4.6109   1.7092   0.6233
 GTW  C10  C  C     0   0.578   1.5312  -0.1245  -0.0152
 GTW  C13  C  C     0   0.582  -1.5041  -0.8849   0.1517
 GTW  C15  C  CH1   0  -0.077  -3.1125   0.8084  -0.6440
 GTW  C17  C  CR6   0   0.149  -1.6361   2.8905  -0.7726
 GTW  C20  C  CR6   0   0.074   0.5868   4.3285   0.2008
 GTW  C21  C  CH2   0  -0.351   1.7936   5.0600   0.7279
 GTW  C24  C  CR16  0  -0.289  -1.6594   3.4740   0.4913
 GTW  C26  C  CH2   0  -0.627  -4.7885  -1.0959  -0.5584
 GTW  C28  C  CH3   0  -0.786  -6.5925  -3.2500  -0.3983
 GTW  C3   C  CR5   0   0.081   6.1827   4.3390  -1.7892
 GTW  S5   S  S2    0   0.238   4.6560   3.5764  -1.5326
 GTW  N2   N  N     0  -0.375   7.1097   3.9499  -0.9682
 GTW  C1   C  CR15  0   0.012   6.6440   3.0244  -0.0904
 GTW  O44  O  O     0  -0.479   5.1244   1.2852   1.6494
 GTW  N8   N  NH1   0  -0.671   3.3886   1.3492   0.2038
 GTW  C9   C  CH1   0  -0.205   2.5048   0.5070   0.9726
 GTW  C40  C  CH2   0  -0.423   1.7403   1.3504   2.0141
 GTW  C41  C  CH1   0  -0.272   0.9488   0.6107   3.0944
 GTW  C42  C  CH3   0  -0.661   1.8385  -0.2868   3.9511
 GTW  C43  C  CH3   0  -0.650   0.2299   1.6349   3.9683
 GTW  N11  N  NH1   0  -0.636   0.8736  -1.2065   0.4325
 GTW  C12  C  CH1   0  -0.216  -0.2927  -1.7360  -0.2451
 GTW  C32  C  CH2   0  -0.418  -0.4969  -3.2003   0.1274
 GTW  C33  C  CH1   0  -0.261  -1.7483  -3.8405  -0.4712
 GTW  C38  C  CH2   0  -0.434  -1.8135  -3.7037  -1.9943
 GTW  C37  C  CH2   0  -0.431  -3.0226  -4.4147  -2.5944
 GTW  C36  C  CH2   0  -0.429  -3.0908  -5.8759  -2.1696
 GTW  C35  C  CH2   0  -0.441  -3.0578  -5.9995  -0.6504
 GTW  C34  C  CH2   0  -0.405  -1.8272  -5.3137  -0.0686
 GTW  N14  N  NH1   0  -0.624  -1.9846  -0.0849  -0.8114
 GTW  C25  C  CH2   0  -0.418  -4.3918   0.2070  -1.2337
 GTW  S27  S  S     0   1.198  -6.2839  -1.7470  -1.2985
 GTW  O30  O  OS    0  -0.684  -7.3819  -0.8148  -1.0403
 GTW  O29  O  OS    0  -0.680  -5.9941  -2.0899  -2.6923
 GTW  C16  C  CH2   0  -0.541  -2.8313   2.1566  -1.3139
 GTW  C23  C  CR16  0  -0.294  -0.5646   4.1825   0.9684
 GTW  N22  N  NH2   0  -0.782   2.2956   6.0242  -0.2355
 GTW  C19  C  CR16  0  -0.259   0.6088   3.7476  -1.0630
 GTW  C18  C  CR16  0  -0.286  -0.4817   3.0351  -1.5364
 GTW  H1   H  HCH3  0   0.272   5.8833   6.3065  -2.5554
 GTW  H2   H  HCH3  0   0.272   7.4195   5.5580  -2.9981
 GTW  H3   H  HCH3  0   0.269   5.9188   5.0544  -3.7908
 GTW  H4   H  HCH1  0   0.266  -3.2508   0.9624   0.4277
 GTW  H5   H  HCH2  0   0.215   1.5502   5.4894   1.7094
 GTW  H6   H  HCH2  0   0.222   2.5885   4.3297   0.9091
 GTW  H7   H  HCR6  0   0.240  -2.5455   3.3910   1.1113
 GTW  H8   H  HCH2  0   0.283  -4.0262  -1.8677  -0.6791
 GTW  H9   H  HCH2  0   0.305  -4.9841  -0.9625   0.5066
 GTW  H10  H  HCH3  0   0.300  -6.7611  -3.0198   0.6510
 GTW  H11  H  HCH3  0   0.316  -7.4837  -3.7052  -0.8285
 GTW  H12  H  HCH3  0   0.278  -5.7470  -3.9262  -0.5059
 GTW  H13  H  HCR5  0   0.283   7.3067   2.6107   0.6564
 GTW  H14  H  HNH1  0   0.401   3.0195   1.6575  -0.6850
 GTW  H15  H  HCH1  0   0.282   3.0935  -0.2717   1.4645
 GTW  H16  H  HCH2  0   0.239   2.4777   1.9857   2.5146
 GTW  H17  H  HCH2  0   0.268   1.0723   2.0232   1.4708
 GTW  H18  H  HCH1  0   0.228   0.1736  -0.0015   2.6254
 GTW  H19  H  HCH3  0   0.234   1.2664  -0.7384   4.7627
 GTW  H20  H  HCH3  0   0.222   2.2912  -1.1051   3.3872
 GTW  H21  H  HCH3  0   0.222   2.6522   0.2899   4.3972
 GTW  H22  H  HCH3  0   0.231  -0.4158   2.2807   3.3708
 GTW  H23  H  HCH3  0   0.228  -0.3925   1.1423   4.7171
 GTW  H24  H  HCH3  0   0.215   0.9434   2.2731   4.4950
 GTW  H25  H  HNH1  0   0.405   1.0679  -1.5476   1.3613
 GTW  H26  H  HCH1  0   0.274  -0.1116  -1.6612  -1.3181
 GTW  H27  H  HCH2  0   0.246   0.3872  -3.7521  -0.2063
 GTW  H28  H  HCH2  0   0.237  -0.5368  -3.2935   1.2166
 GTW  H29  H  HCH1  0   0.214  -2.6268  -3.3412  -0.0385
 GTW  H30  H  HCH2  0   0.221  -1.8425  -2.6507  -2.2884
 GTW  H31  H  HCH2  0   0.220  -0.8940  -4.1177  -2.4261
 GTW  H32  H  HCH2  0   0.197  -3.9409  -3.9049  -2.2817
 GTW  H33  H  HCH2  0   0.232  -2.9933  -4.3325  -3.6835
 GTW  H34  H  HCH2  0   0.228  -3.9924  -6.3449  -2.5711
 GTW  H35  H  HCH2  0   0.211  -2.2392  -6.4190  -2.5939
 GTW  H36  H  HCH2  0   0.209  -3.9601  -5.5405  -0.2288
 GTW  H37  H  HCH2  0   0.232  -3.0795  -7.0501  -0.3514
 GTW  H38  H  HCH2  0   0.211  -0.9254  -5.8265  -0.4249
 GTW  H39  H  HCH2  0   0.229  -1.8247  -5.4003   1.0216
 GTW  H40  H  HNH1  0   0.402  -1.5003  -0.0585  -1.6961
 GTW  H41  H  HCH2  0   0.263  -5.1960   0.9372  -1.1226
 GTW  H42  H  HCH2  0   0.254  -4.2472   0.0421  -2.3043
 GTW  H43  H  HCH2  0   0.255  -2.7096   1.9994  -2.3902
 GTW  H44  H  HCH2  0   0.265  -3.7260   2.7729  -1.1965
 GTW  H45  H  HCR6  0   0.241  -0.6101   4.6311   1.9543
 GTW  H46  H  HNH2  0   0.341   1.6778   6.8252  -0.2694
 GTW  H47  H  HNH2  0   0.348   3.1964   6.3701   0.0663
 GTW  H49  H  HCR6  0   0.238   1.4883   3.8571  -1.6858
 GTW  H50  H  HCR6  0   0.234  -0.4379   2.5921  -2.5241
 GTW  O39  O  O     0  -0.467   1.3458   0.3576  -1.1208
 GTW  O31  O  O     0  -0.490  -1.9694  -0.9486   1.2804

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
 GTW  N2   C1   aromatic  1.358  0.020  1.358
 GTW  N2   C3   aromatic  1.298  0.020  1.298
 GTW  C1   C6   aromatic  1.363  0.020  1.363
 GTW  C4   C3   single    1.486  0.020  1.486
 GTW  C3   S5   aromatic  1.726  0.020  1.726
 GTW  C42  C41  single    1.527  0.020  1.527
 GTW  C6   S5   aromatic  1.724  0.020  1.724
 GTW  C6   C7   single    1.478  0.020  1.478
 GTW  C7   O44  double    1.223  0.020  1.223
 GTW  C7   N8   single    1.341  0.020  1.341
 GTW  N8   C9   single    1.443  0.020  1.443
 GTW  C41  C40  single    1.530  0.020  1.530
 GTW  C41  C43  single    1.526  0.020  1.526
 GTW  C40  C9   single    1.543  0.020  1.543
 GTW  C9   C10  single    1.524  0.020  1.524
 GTW  C10  O39  double    1.220  0.020  1.220
 GTW  C10  N11  single    1.343  0.020  1.343
 GTW  N11  C12  single    1.449  0.020  1.449
 GTW  C35  C36  single    1.525  0.020  1.525
 GTW  C35  C34  single    1.524  0.020  1.524
 GTW  C37  C36  single    1.523  0.020  1.523
 GTW  C37  C38  single    1.526  0.020  1.526
 GTW  C33  C34  single    1.529  0.020  1.529
 GTW  C33  C38  single    1.531  0.020  1.531
 GTW  C33  C32  single    1.528  0.020  1.528
 GTW  C12  C32  single    1.525  0.020  1.525
 GTW  C12  C13  single    1.533  0.020  1.533
 GTW  O31  C13  double    1.223  0.020  1.223
 GTW  C13  N14  single    1.341  0.020  1.341
 GTW  N22  C21  single    1.453  0.020  1.453
 GTW  C21  C20  single    1.506  0.020  1.506
 GTW  C23  C20  aromatic  1.392  0.020  1.392
 GTW  C23  C24  aromatic  1.389  0.020  1.389
 GTW  C20  C19  aromatic  1.391  0.020  1.391
 GTW  C24  C17  aromatic  1.392  0.020  1.392
 GTW  N14  C15  single    1.449  0.020  1.449
 GTW  C19  C18  aromatic  1.386  0.020  1.386
 GTW  C15  C16  single    1.531  0.020  1.531
 GTW  C15  C25  single    1.532  0.020  1.532
 GTW  C17  C18  aromatic  1.392  0.020  1.392
 GTW  C17  C16  single    1.503  0.020  1.503
 GTW  C28  S27  single    1.779  0.020  1.779
 GTW  O29  S27  double    1.464  0.020  1.464
 GTW  C25  C26  single    1.520  0.020  1.520
 GTW  S27  C26  single    1.791  0.020  1.791
 GTW  S27  O30  double    1.463  0.020  1.463
 GTW  C4   H1   single    0.970  0.020  1.090
 GTW  C4   H2   single    0.970  0.020  1.090
 GTW  C4   H3   single    0.970  0.020  1.090
 GTW  C15  H4   single    0.970  0.020  1.090
 GTW  C21  H5   single    0.970  0.020  1.090
 GTW  C21  H6   single    0.970  0.020  1.090
 GTW  C24  H7   single    0.930  0.020  1.080
 GTW  C26  H8   single    0.970  0.020  1.090
 GTW  C26  H9   single    0.970  0.020  1.090
 GTW  C28  H10  single    0.970  0.020  1.090
 GTW  C28  H11  single    0.970  0.020  1.090
 GTW  C28  H12  single    0.970  0.020  1.090
 GTW  C1   H13  single    0.930  0.020  1.080
 GTW  N8   H14  single    0.860  0.020  1.020
 GTW  C9   H15  single    0.970  0.020  1.090
 GTW  C40  H16  single    0.970  0.020  1.090
 GTW  C40  H17  single    0.970  0.020  1.090
 GTW  C41  H18  single    0.970  0.020  1.090
 GTW  C42  H19  single    0.970  0.020  1.090
 GTW  C42  H20  single    0.970  0.020  1.090
 GTW  C42  H21  single    0.970  0.020  1.090
 GTW  C43  H22  single    0.970  0.020  1.090
 GTW  C43  H23  single    0.970  0.020  1.090
 GTW  C43  H24  single    0.970  0.020  1.090
 GTW  N11  H25  single    0.860  0.020  1.020
 GTW  C12  H26  single    0.970  0.020  1.090
 GTW  C32  H27  single    0.970  0.020  1.090
 GTW  C32  H28  single    0.970  0.020  1.090
 GTW  C33  H29  single    0.970  0.020  1.090
 GTW  C38  H30  single    0.970  0.020  1.090
 GTW  C38  H31  single    0.970  0.020  1.090
 GTW  C37  H32  single    0.970  0.020  1.090
 GTW  C37  H33  single    0.970  0.020  1.090
 GTW  C36  H34  single    0.970  0.020  1.090
 GTW  C36  H35  single    0.970  0.020  1.090
 GTW  C35  H36  single    0.970  0.020  1.090
 GTW  C35  H37  single    0.970  0.020  1.090
 GTW  C34  H38  single    0.970  0.020  1.090
 GTW  C34  H39  single    0.970  0.020  1.090
 GTW  N14  H40  single    0.860  0.020  1.020
 GTW  C25  H41  single    0.970  0.020  1.090
 GTW  C25  H42  single    0.970  0.020  1.090
 GTW  C16  H43  single    0.970  0.020  1.090
 GTW  C16  H44  single    0.970  0.020  1.090
 GTW  C23  H45  single    0.930  0.020  1.080
 GTW  N22  H46  single    0.890  0.020  1.040
 GTW  N22  H47  single    0.890  0.020  1.040
 GTW  C19  H49  single    0.930  0.020  1.080
 GTW  C18  H50  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
 GTW  H3   C4   H2   108.86  3.000
 GTW  H3   C4   H1   107.62  3.000
 GTW  H2   C4   H1   108.25  3.000
 GTW  H3   C4   C3   111.64  3.000
 GTW  H2   C4   C3   109.63  3.000
 GTW  H1   C4   C3   110.75  3.000
 GTW  C1   C6   S5   108.75  3.000
 GTW  S5   C6   C7   125.84  3.000
 GTW  C1   C6   C7   125.39  3.000
 GTW  N8   C7   O44  123.49  3.000
 GTW  N8   C7   C6   116.16  3.000
 GTW  O44  C7   C6   120.35  3.000
 GTW  N11  C10  O39  123.09  3.000
 GTW  N11  C10  C9   115.50  3.000
 GTW  O39  C10  C9   121.38  3.000
 GTW  N14  C13  O31  123.90  3.000
 GTW  N14  C13  C12  115.37  3.000
 GTW  O31  C13  C12  120.72  3.000
 GTW  H4   C15  C16  109.18  3.000
 GTW  H4   C15  C25  109.12  3.000
 GTW  C16  C15  C25  109.31  3.000
 GTW  H4   C15  N14  107.40  3.000
 GTW  C25  C15  N14  111.33  3.000
 GTW  C16  C15  N14  110.45  3.000
 GTW  C18  C17  C16  120.83  3.000
 GTW  C16  C17  C24  121.21  3.000
 GTW  C18  C17  C24  117.94  3.000
 GTW  C19  C20  C23  118.06  3.000
 GTW  C19  C20  C21  120.53  3.000
 GTW  C23  C20  C21  121.38  3.000
 GTW  H6   C21  H5   105.89  3.000
 GTW  H6   C21  N22  107.57  3.000
 GTW  H5   C21  N22  114.18  3.000
 GTW  H6   C21  C20  108.40  3.000
 GTW  H5   C21  C20  108.96  3.000
 GTW  N22  C21  C20  111.54  3.000
 GTW  H7   C24  C23  119.13  3.000
 GTW  H7   C24  C17  120.04  3.000
 GTW  C23  C24  C17  120.83  3.000
 GTW  H9   C26  H8   108.63  3.000
 GTW  H9   C26  S27  107.35  3.000
 GTW  H8   C26  S27  106.28  3.000
 GTW  H9   C26  C25  112.07  3.000
 GTW  H8   C26  C25  112.00  3.000
 GTW  S27  C26  C25  110.24  3.000
 GTW  H12  C28  H11  109.70  3.000
 GTW  H12  C28  H10  110.33  3.000
 GTW  H11  C28  H10  110.05  3.000
 GTW  H12  C28  S27  109.89  3.000
 GTW  H11  C28  S27  107.17  3.000
 GTW  H10  C28  S27  109.65  3.000
 GTW  N2   C3   S5   113.91  3.000
 GTW  S5   C3   C4   121.14  3.000
 GTW  N2   C3   C4   124.93  3.000
 GTW  C3   S5   C6    89.73  3.000
 GTW  C1   N2   C3   111.61  3.000
 GTW  H13  C1   N2   119.82  3.000
 GTW  H13  C1   C6   124.18  3.000
 GTW  N2   C1   C6   116.00  3.000
 GTW  H14  N8   C9   115.02  3.000
 GTW  H14  N8   C7   121.74  3.000
 GTW  C9   N8   C7   123.24  3.000
 GTW  H15  C9   C40  110.64  3.000
 GTW  H15  C9   N8   109.01  3.000
 GTW  C40  C9   N8   110.13  3.000
 GTW  H15  C9   C10  109.91  3.000
 GTW  C40  C9   C10  110.34  3.000
 GTW  N8   C9   C10  106.73  3.000
 GTW  H17  C40  H16  106.37  3.000
 GTW  H17  C40  C41  109.42  3.000
 GTW  H16  C40  C41  107.84  3.000
 GTW  H17  C40  C9   107.69  3.000
 GTW  H16  C40  C9   106.99  3.000
 GTW  C41  C40  C9   117.95  3.000
 GTW  H18  C41  C43  106.70  3.000
 GTW  H18  C41  C42  108.94  3.000
 GTW  C43  C41  C42  110.34  3.000
 GTW  H18  C41  C40  109.55  3.000
 GTW  C43  C41  C40  108.88  3.000
 GTW  C42  C41  C40  112.27  3.000
 GTW  H21  C42  H20  107.32  3.000
 GTW  H21  C42  H19  107.78  3.000
 GTW  H20  C42  H19  106.94  3.000
 GTW  H21  C42  C41  110.66  3.000
 GTW  H20  C42  C41  113.10  3.000
 GTW  H19  C42  C41  110.81  3.000
 GTW  H24  C43  H23  107.78  3.000
 GTW  H24  C43  H22  107.74  3.000
 GTW  H23  C43  H22  107.78  3.000
 GTW  H24  C43  C41  111.12  3.000
 GTW  H23  C43  C41  111.02  3.000
 GTW  H22  C43  C41  111.24  3.000
 GTW  H25  N11  C12  117.53  3.000
 GTW  H25  N11  C10  119.03  3.000
 GTW  C12  N11  C10  122.18  3.000
 GTW  H26  C12  C32  109.17  3.000
 GTW  H26  C12  N11  107.54  3.000
 GTW  C32  C12  N11  110.15  3.000
 GTW  H26  C12  C13  110.36  3.000
 GTW  C32  C12  C13  111.36  3.000
 GTW  N11  C12  C13  108.19  3.000
 GTW  H28  C32  H27  106.86  3.000
 GTW  H28  C32  C33  108.93  3.000
 GTW  H27  C32  C33  109.33  3.000
 GTW  H28  C32  C12  109.27  3.000
 GTW  H27  C32  C12  107.55  3.000
 GTW  C33  C32  C12  114.61  3.000
 GTW  H29  C33  C34  107.02  3.000
 GTW  H29  C33  C38  108.49  3.000
 GTW  C34  C33  C38  110.24  3.000
 GTW  H29  C33  C32  108.06  3.000
 GTW  C38  C33  C32  112.78  3.000
 GTW  C34  C33  C32  110.05  3.000
 GTW  H31  C38  H30  106.25  3.000
 GTW  H31  C38  C37  109.49  3.000
 GTW  H30  C38  C37  108.78  3.000
 GTW  H31  C38  C33  108.80  3.000
 GTW  H30  C38  C33  110.78  3.000
 GTW  C37  C38  C33  112.55  3.000
 GTW  H33  C37  H32  105.78  3.000
 GTW  H33  C37  C36  110.57  3.000
 GTW  H32  C37  C36  109.22  3.000
 GTW  H33  C37  C38  109.61  3.000
 GTW  H32  C37  C38  109.57  3.000
 GTW  C36  C37  C38  111.89  3.000
 GTW  H35  C36  H34  106.64  3.000
 GTW  H35  C36  C35  109.20  3.000
 GTW  H34  C36  C35  110.43  3.000
 GTW  H35  C36  C37  109.44  3.000
 GTW  H34  C36  C37  110.25  3.000
 GTW  C35  C36  C37  110.78  3.000
 GTW  H37  C35  H36  106.32  3.000
 GTW  H37  C35  C34  110.13  3.000
 GTW  H36  C35  C34  109.22  3.000
 GTW  H37  C35  C36  110.50  3.000
 GTW  H36  C35  C36  109.35  3.000
 GTW  C34  C35  C36  111.18  3.000
 GTW  H39  C34  H38  106.56  3.000
 GTW  H39  C34  C35  110.29  3.000
 GTW  H38  C34  C35  109.24  3.000
 GTW  H39  C34  C33  109.79  3.000
 GTW  H38  C34  C33  108.81  3.000
 GTW  C35  C34  C33  112.00  3.000
 GTW  H40  N14  C15  117.32  3.000
 GTW  H40  N14  C13  118.26  3.000
 GTW  C15  N14  C13  124.33  3.000
 GTW  H42  C25  H41  107.34  3.000
 GTW  H42  C25  C26  109.90  3.000
 GTW  H41  C25  C26  109.62  3.000
 GTW  H42  C25  C15  109.02  3.000
 GTW  H41  C25  C15  108.26  3.000
 GTW  C26  C25  C15  112.55  3.000
 GTW  O29  S27  O30  117.75  3.000
 GTW  O30  S27  C28  108.59  3.000
 GTW  O29  S27  C28  108.55  3.000
 GTW  O30  S27  C26  108.78  3.000
 GTW  O29  S27  C26  108.25  3.000
 GTW  C28  S27  C26  104.06  3.000
 GTW  H44  C16  H43  106.12  3.000
 GTW  H44  C16  C17  109.69  3.000
 GTW  H43  C16  C17  109.63  3.000
 GTW  H44  C16  C15  107.40  3.000
 GTW  H43  C16  C15  108.91  3.000
 GTW  C17  C16  C15  114.72  3.000
 GTW  H45  C23  C24  119.37  3.000
 GTW  H45  C23  C20  119.54  3.000
 GTW  C24  C23  C20  121.09  3.000
 GTW  H47  N22  H46  106.44  3.000
 GTW  H47  N22  C21  109.69  3.000
 GTW  H46  N22  C21  109.67  3.000
 GTW  H49  C19  C18  119.63  3.000
 GTW  H49  C19  C20  119.54  3.000
 GTW  C18  C19  C20  120.83  3.000
 GTW  H50  C18  C19  119.33  3.000
 GTW  H50  C18  C17  119.43  3.000
 GTW  C19  C18  C17  121.24  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
 GTW  CONST_01  C3   N2   C1   C6      0.00   0.0  0
 GTW  CONST_02  N2   C3   S5   C6      0.00   0.0  0
 GTW  CONST_03  C20  C23  C24  C17     0.00   0.0  0
 GTW  CONST_04  C20  C19  C18  C17     0.00   0.0  0
 GTW  CONST_05  C19  C20  C23  C24     0.00   0.0  0
 GTW  CONST_06  C19  C18  C17  C24     0.00   0.0  0
 GTW  CONST_07  C1   C6   S5   C3      0.00   0.0  0
 GTW  CONST_08  C1   N2   C3   S5      0.00   0.0  0
 GTW  CONST_09  N2   C1   C6   S5      0.00   0.0  0
 GTW  CONST_10  C18  C19  C20  C23     0.00   0.0  0
 GTW  CONST_11  C18  C17  C24  C23     0.00   0.0  0
 GTW  CONST_12  C1   N2   C3   C4    180.00   0.0  0
 GTW  CONST_13  C6   S5   C3   C4    180.00   0.0  0
 GTW  CONST_14  N2   C1   C6   C7    180.00   0.0  0
 GTW  CONST_15  C3   S5   C6   C7    180.00   0.0  0
 GTW  CONST_16  C24  C23  C20  C21   180.00   0.0  0
 GTW  CONST_17  C18  C19  C20  C21   180.00   0.0  0
 GTW  CONST_18  C23  C24  C17  C16   180.00   0.0  0
 GTW  CONST_19  C19  C18  C17  C16   180.00   0.0  0
 GTW  CONST_20  H45  C23  C24  C17   180.00   0.0  0
 GTW  CONST_21  H49  C19  C18  C17   180.00   0.0  0
 GTW  CONST_22  H7   C24  C23  C20   180.00   0.0  0
 GTW  CONST_23  H50  C18  C19  C20   180.00   0.0  0
 GTW  CONST_24  H13  C1   N2   C3    180.00   0.0  0
 GTW  CONST_25  C9   N8   C7   C6    180.00   0.0  0
 GTW  CONST_26  H14  N8   C7   C6      0.00   0.0  0
 GTW  CONST_27  C12  C13  N14  C15   180.00   0.0  0
 GTW  CONST_28  O31  C13  N14  C15     0.00   0.0  0
 GTW  CONST_29  C9   N8   C7   O44     0.00   0.0  0
 GTW  CONST_30  C12  N11  C10  C9    180.00   0.0  0
 GTW  CONST_31  C12  N11  C10  O39     0.00   0.0  0
 GTW  CONST_32  H25  N11  C10  C9      0.00   0.0  0
 GTW  CONST_33  H40  N14  C13  C12     0.00   0.0  0
 GTW  Var_01    C36  C35  C34  C33    56.70  30.0  1
 GTW  Var_02    C36  C37  C38  C33   -53.95  30.0  1
 GTW  Var_03    C35  C36  C37  C38    54.52  30.0  1
 GTW  Var_04    C34  C35  C36  C37   -55.85  30.0  1
 GTW  Var_05    C24  C17  C16  C15   -71.39  30.0  3
 GTW  Var_06    O44  C7   C6   S5   -168.22  30.0  2
 GTW  Var_07    N22  C21  C20  C23  -131.90  30.0  1
 GTW  Var_08    H1   C4   C3   S5     73.37  30.0  2
 GTW  Var_09    H46  N22  C21  C20    74.11  30.0  3
 GTW  Var_10    S27  C26  C25  C15  -179.75  30.0  3
 GTW  Var_11    C25  C26  S27  C28   179.94  30.0  3
 GTW  Var_12    C42  C41  C40  C9     59.98  30.0  1
 GTW  Var_13    H10  C28  S27  C26    62.06  30.0  3
 GTW  Var_14    H19  C42  C41  C40   175.37  30.0  3
 GTW  Var_15    H22  C43  C41  C40    56.73  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
 GTW  chir_01  C15  N14  C16  C25  negativ
 GTW  chir_02  C9   N8   C40  C10  negativ
 GTW  chir_03  C12  N11  C32  C13  negativ
 GTW  chir_04  C33  C32  C38  C34  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
 GTW  plan-1  C4   0.020
 GTW  plan-1  C6   0.020
 GTW  plan-1  C7   0.020
 GTW  plan-1  C3   0.020
 GTW  plan-1  S5   0.020
 GTW  plan-1  N2   0.020
 GTW  plan-1  C1   0.020
 GTW  plan-1  H13  0.020
 GTW  plan-2  C17  0.020
 GTW  plan-2  C20  0.020
 GTW  plan-2  C21  0.020
 GTW  plan-2  C24  0.020
 GTW  plan-2  C16  0.020
 GTW  plan-2  C23  0.020
 GTW  plan-2  C19  0.020
 GTW  plan-2  C18  0.020
 GTW  plan-2  H7   0.020
 GTW  plan-2  H45  0.020
 GTW  plan-2  H49  0.020
 GTW  plan-2  H50  0.020
 GTW  plan-3  C10  0.020
 GTW  plan-3  C9   0.020
 GTW  plan-3  N11  0.020
 GTW  plan-3  C12  0.020
 GTW  plan-3  H25  0.020
 GTW  plan-3  O39  0.020
 GTW  plan-4  C13  0.020
 GTW  plan-4  C15  0.020
 GTW  plan-4  C12  0.020
 GTW  plan-4  N14  0.020
 GTW  plan-4  H40  0.020
 GTW  plan-4  O31  0.020
 GTW  plan-5  C6   0.020
 GTW  plan-5  C7   0.020
 GTW  plan-5  O44  0.020
 GTW  plan-5  N8   0.020
 GTW  plan-5  C9   0.020
 GTW  plan-5  H14  0.020

