# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 20:27:28 2020
#   Inital geometry file: a 217 line input string
#   Ligand name: "(9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C(=CC2=C1C[C@@H](O)Cc3c(cccc23)N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)Nc6ccc(cn6)C(=O)N7CCOCC7
#
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
 GMW  GMW  "(9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one"
  ligand  86  49  .  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_GMW
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
 GMW  C1   C  CR16  0  -0.369   -5.3063  -0.3848  -0.0325
 GMW  C2   C  CR16  0  -0.162   -6.6218  -0.5086  -0.4079
 GMW  C3   C  CR6   0  -0.185   -7.6152  -0.6906   0.5598
 GMW  C4   C  CR16  0  -0.064   -7.1926  -0.7602   1.8798
 GMW  C6   C  CR6   0   0.487   -4.9968  -0.4327   1.3384
 GMW  C12  C  CH2   0  -0.174  -10.2428   2.1442  -0.8148
 GMW  C15  C  CH2   0  -0.331  -10.9622  -0.5410  -1.2040
 GMW  C16  C  CR6   0   0.023    0.7087  -1.1809  -0.1468
 GMW  C17  C  CR16  0  -0.298    0.4797  -2.4836  -0.5837
 GMW  C18  C  CR16  0  -0.269    1.5330  -3.3548  -0.8096
 GMW  C23  C  CR6   0   0.395   -0.4381   1.0075  -0.3995
 GMW  C25  C  CR6   0   0.550   -2.6455   1.4361   0.5218
 GMW  C26  C  CR6   0   0.071   -2.6284   0.0817   1.0251
 GMW  C27  C  CR16  0  -0.172   -1.5608  -0.7278   0.8083
 GMW  N5   N  N     0  -0.463   -5.9353  -0.6184   2.2672
 GMW  N7   N  NH1   0  -0.728   -3.7210  -0.3412   1.7948
 GMW  C8   C  C     0   0.517   -9.0422  -0.9593   0.2404
 GMW  N9   N  NT    0  -0.469   -9.6314  -0.2099  -0.7200
 GMW  O10  O  O     0  -0.491   -9.6296  -1.8658   0.8207
 GMW  C11  C  CH2   0  -0.338   -9.1880   1.1029  -1.1608
 GMW  O13  O  O2    0  -0.482  -11.5101   1.8092  -1.3302
 GMW  C14  C  CH2   0  -0.183  -11.9451   0.5581  -0.8446
 GMW  C19  C  CR16  0  -0.263    2.8337  -2.9248  -0.6053
 GMW  C20  C  CR6   0   0.293    3.0641  -1.6316  -0.1637
 GMW  C21  C  CR6   0   0.111    2.0229  -0.7421   0.0837
 GMW  C22  C  CR6   0  -0.080   -0.4326  -0.2765   0.0916
 GMW  N24  N  NR6   0  -0.569   -1.4994   1.8321  -0.1679
 GMW  N29  N  NR6   0  -0.501    4.4145  -1.2326   0.0777
 GMW  C30  C  CR6   0   0.570    5.0812  -0.5157  -0.8957
 GMW  C31  C  CR16  0  -0.120    6.1120  -1.3163   1.5615
 GMW  N32  N  N     0  -0.210    4.9079  -1.6313   1.2631
 GMW  O33  O  O     0  -0.447    4.5228  -0.2346  -1.9412
 GMW  C34  C  CR66  0   0.138    6.9732  -0.5553   0.7011
 GMW  C35  C  CR66  0  -0.300    6.4510  -0.1535  -0.5382
 GMW  C36  C  CR6   0   0.612    7.2941   0.5853  -1.3647
 GMW  C37  C  CR16  0  -0.514    8.5772   0.9193  -0.9928
 GMW  C38  C  CR6   0   0.238    9.0920   0.5180   0.2428
 GMW  C39  C  CR16  0  -0.408    8.2703  -0.2257   1.0793
 GMW  C40  C  CH2   0  -0.617    0.7235   1.4717  -1.2295
 GMW  C41  C  CH2   0  -0.621    2.2471   0.6431   0.6151
 GMW  C42  C  CH1   0   0.101    1.9879   1.7494  -0.4173
 GMW  F43  F  F     0  -0.287    6.8702   0.9963  -2.5587
 GMW  C44  C  CT    0  -0.179   10.5038   0.8752   0.6879
 GMW  C45  C  CH3   0  -0.632   11.2763  -0.4202   0.9716
 GMW  C46  C  CH3   0  -0.673   11.2651   1.6717  -0.3712
 GMW  C47  C  CH3   0  -0.632   10.4171   1.7247   1.9634
 GMW  O48  O  OH1   0  -0.663    1.8376   2.9970   0.2197
 GMW  C49  C  CH3   0  -0.570   -1.4740   3.2122  -0.6524
 GMW  H1   H  HCR6  0   0.275   -4.5304  -0.2844  -0.7783
 GMW  H2   H  HCR6  0   0.279   -6.8722  -0.4917  -1.4618
 GMW  H3   H  HCR6  0   0.263   -7.9152  -0.9259   2.6719
 GMW  H4   H  HCH2  0   0.208  -10.2866   2.2584   0.2776
 GMW  H5   H  HCH2  0   0.247   -9.9568   3.1063  -1.2422
 GMW  H6   H  HCH2  0   0.251  -10.9167  -0.6547  -2.2919
 GMW  H7   H  HCH2  0   0.269  -11.2877  -1.4882  -0.7827
 GMW  H8   H  HCR6  0   0.261   -0.5351  -2.8146  -0.7665
 GMW  H9   H  HCR6  0   0.266    1.3404  -4.3615  -1.1550
 GMW  H10  H  HCR6  0   0.278   -1.5748  -1.7356   1.2064
 GMW  H11  H  HNH1  0   0.395   -3.5996  -0.4362   2.7920
 GMW  H12  H  HCH2  0   0.251   -9.0107   1.0875  -2.2405
 GMW  H13  H  HCH2  0   0.277   -8.2582   1.3850  -0.6739
 GMW  H14  H  HCH2  0   0.244  -12.9162   0.3504  -1.2964
 GMW  H15  H  HCH2  0   0.210  -12.0778   0.5904   0.2458
 GMW  H16  H  HCR6  0   0.267    3.6699  -3.5886  -0.7829
 GMW  H17  H  HCR6  0   0.291    6.4691  -1.6560   2.5254
 GMW  H18  H  HCR6  0   0.288    9.1689   1.5024  -1.6848
 GMW  H19  H  HCR6  0   0.265    8.6264  -0.5632   2.0448
 GMW  H20  H  HCH2  0   0.295    0.9566   0.6708  -1.9342
 GMW  H21  H  HCH2  0   0.304    0.4926   2.3400  -1.8430
 GMW  H22  H  HCH2  0   0.270    1.5593   0.8018   1.4512
 GMW  H23  H  HCH2  0   0.263    3.2541   0.7565   1.0193
 GMW  H24  H  HCH1  0   0.232    2.8199   1.7753  -1.1314
 GMW  H25  H  HCH3  0   0.235   11.3328  -1.0453   0.0791
 GMW  H26  H  HCH3  0   0.235   12.2958  -0.1890   1.2851
 GMW  H27  H  HCH3  0   0.233   10.8149  -1.0108   1.7641
 GMW  H28  H  HCH3  0   0.236   10.7736   2.6168  -0.6082
 GMW  H29  H  HCH3  0   0.247   12.2610   1.9103   0.0041
 GMW  H30  H  HCH3  0   0.236   11.3911   1.1105  -1.2987
 GMW  H31  H  HCH3  0   0.233    9.9215   1.1965   2.7783
 GMW  H32  H  HCH3  0   0.235   11.4190   1.9922   2.3035
 GMW  H33  H  HCH3  0   0.234    9.8695   2.6508   1.7805
 GMW  H34  H  HOH1  0   0.458    2.6390   3.1870   0.7185
 GMW  H35  H  HCH3  0   0.281   -2.2505   3.7748  -0.1495
 GMW  H36  H  HCH3  0   0.269   -0.5155   3.6690  -0.4331
 GMW  H37  H  HCH3  0   0.266   -1.6586   3.2492  -1.7252
 GMW  O28  O  O     0  -0.490   -3.5902   2.2008   0.6809

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
 GMW  O13  C12  single    1.408  0.020  1.408
 GMW  O13  C14  single    1.411  0.020  1.411
 GMW  C12  C11  single    1.522  0.020  1.522
 GMW  C14  C15  single    1.518  0.020  1.518
 GMW  C11  N9   single    1.454  0.020  1.454
 GMW  C15  N9   single    1.454  0.020  1.454
 GMW  N9   C8   single    1.353  0.020  1.353
 GMW  C8   O10  double    1.226  0.020  1.226
 GMW  C8   C3   single    1.487  0.020  1.487
 GMW  C2   C3   aromatic  1.399  0.020  1.399
 GMW  C2   C1   aromatic  1.374  0.020  1.374
 GMW  C3   C4   aromatic  1.388  0.020  1.388
 GMW  C1   C6   aromatic  1.406  0.020  1.406
 GMW  C4   N5   aromatic  1.323  0.020  1.323
 GMW  C6   N5   aromatic  1.333  0.020  1.333
 GMW  C6   N7   single    1.358  0.020  1.358
 GMW  N7   C26  single    1.402  0.020  1.402
 GMW  O28  C25  double    1.226  0.020  1.226
 GMW  C26  C25  single    1.445  0.020  1.445
 GMW  C26  C27  double    1.357  0.020  1.357
 GMW  C25  N24  single    1.395  0.020  1.395
 GMW  C27  C22  single    1.411  0.020  1.411
 GMW  N24  C49  single    1.463  0.020  1.463
 GMW  N24  C23  single    1.364  0.020  1.364
 GMW  C22  C23  double    1.375  0.020  1.375
 GMW  C22  C16  single    1.476  0.020  1.476
 GMW  C17  C16  aromatic  1.393  0.020  1.393
 GMW  C17  C18  aromatic  1.385  0.020  1.385
 GMW  C23  C40  single    1.501  0.020  1.501
 GMW  C16  C21  aromatic  1.405  0.020  1.405
 GMW  C18  C19  aromatic  1.385  0.020  1.385
 GMW  C21  C41  single    1.500  0.020  1.500
 GMW  C21  C20  aromatic  1.392  0.020  1.392
 GMW  C41  C42  single    1.535  0.020  1.535
 GMW  C40  C42  single    1.528  0.020  1.528
 GMW  C19  C20  aromatic  1.386  0.020  1.386
 GMW  C20  N29  single    1.429  0.020  1.429
 GMW  C42  O48  single    1.409  0.020  1.409
 GMW  N32  N29  single    1.344  0.020  1.344
 GMW  N32  C31  double    1.280  0.020  1.280
 GMW  N29  C30  single    1.381  0.020  1.381
 GMW  C31  C34  single    1.436  0.020  1.436
 GMW  C30  O33  double    1.218  0.020  1.218
 GMW  C30  C35  single    1.461  0.020  1.461
 GMW  C34  C35  aromatic  1.404  0.020  1.404
 GMW  C34  C39  aromatic  1.391  0.020  1.391
 GMW  C35  C36  aromatic  1.393  0.020  1.393
 GMW  C39  C38  aromatic  1.389  0.020  1.389
 GMW  C36  F43  single    1.332  0.020  1.332
 GMW  C36  C37  aromatic  1.377  0.020  1.377
 GMW  C38  C37  aromatic  1.397  0.020  1.397
 GMW  C38  C44  single    1.523  0.020  1.523
 GMW  C47  C44  single    1.535  0.020  1.535
 GMW  C44  C46  single    1.528  0.020  1.528
 GMW  C44  C45  single    1.535  0.020  1.535
 GMW  C1   H1   single    0.930  0.020  1.080
 GMW  C2   H2   single    0.930  0.020  1.080
 GMW  C4   H3   single    0.930  0.020  1.080
 GMW  C12  H4   single    0.970  0.020  1.090
 GMW  C12  H5   single    0.970  0.020  1.090
 GMW  C15  H6   single    0.970  0.020  1.090
 GMW  C15  H7   single    0.970  0.020  1.090
 GMW  C17  H8   single    0.930  0.020  1.080
 GMW  C18  H9   single    0.930  0.020  1.080
 GMW  C27  H10  single    0.930  0.020  1.080
 GMW  N7   H11  single    0.860  0.020  1.020
 GMW  C11  H12  single    0.970  0.020  1.090
 GMW  C11  H13  single    0.970  0.020  1.090
 GMW  C14  H14  single    0.970  0.020  1.090
 GMW  C14  H15  single    0.970  0.020  1.090
 GMW  C19  H16  single    0.930  0.020  1.080
 GMW  C31  H17  single    0.930  0.020  1.080
 GMW  C37  H18  single    0.930  0.020  1.080
 GMW  C39  H19  single    0.930  0.020  1.080
 GMW  C40  H20  single    0.970  0.020  1.090
 GMW  C40  H21  single    0.970  0.020  1.090
 GMW  C41  H22  single    0.970  0.020  1.090
 GMW  C41  H23  single    0.970  0.020  1.090
 GMW  C42  H24  single    0.970  0.020  1.090
 GMW  C45  H25  single    0.970  0.020  1.090
 GMW  C45  H26  single    0.970  0.020  1.090
 GMW  C45  H27  single    0.970  0.020  1.090
 GMW  C46  H28  single    0.970  0.020  1.090
 GMW  C46  H29  single    0.970  0.020  1.090
 GMW  C46  H30  single    0.970  0.020  1.090
 GMW  C47  H31  single    0.970  0.020  1.090
 GMW  C47  H32  single    0.970  0.020  1.090
 GMW  C47  H33  single    0.970  0.020  1.090
 GMW  O48  H34  single    0.850  0.020  0.980
 GMW  C49  H35  single    0.970  0.020  1.090
 GMW  C49  H36  single    0.970  0.020  1.090
 GMW  C49  H37  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
 GMW  H1   C1   C6   121.19  3.000
 GMW  H1   C1   C2   120.48  3.000
 GMW  C6   C1   C2   118.30  3.000
 GMW  H2   C2   C3   120.72  3.000
 GMW  H2   C2   C1   119.06  3.000
 GMW  C3   C2   C1   120.19  3.000
 GMW  C8   C3   C4   119.18  3.000
 GMW  C4   C3   C2   116.63  3.000
 GMW  C8   C3   C2   123.82  3.000
 GMW  H3   C4   N5   115.81  3.000
 GMW  H3   C4   C3   119.95  3.000
 GMW  N5   C4   C3   124.23  3.000
 GMW  N7   C6   N5   115.88  3.000
 GMW  N7   C6   C1   122.15  3.000
 GMW  N5   C6   C1   121.93  3.000
 GMW  H5   C12  H4   107.95  3.000
 GMW  H5   C12  O13  107.59  3.000
 GMW  H4   C12  O13  110.64  3.000
 GMW  H5   C12  C11  109.43  3.000
 GMW  H4   C12  C11  108.94  3.000
 GMW  O13  C12  C11  112.19  3.000
 GMW  H7   C15  H6   107.89  3.000
 GMW  H7   C15  C14  110.21  3.000
 GMW  H6   C15  C14  109.73  3.000
 GMW  H7   C15  N9   110.10  3.000
 GMW  H6   C15  N9   108.44  3.000
 GMW  C14  C15  N9   110.43  3.000
 GMW  C22  C16  C21  120.38  3.000
 GMW  C21  C16  C17  119.83  3.000
 GMW  C22  C16  C17  119.78  3.000
 GMW  H8   C17  C18  119.52  3.000
 GMW  H8   C17  C16  119.53  3.000
 GMW  C18  C17  C16  120.95  3.000
 GMW  H9   C18  C19  120.22  3.000
 GMW  H9   C18  C17  120.13  3.000
 GMW  C19  C18  C17  119.65  3.000
 GMW  C40  C23  N24  120.60  3.000
 GMW  C40  C23  C22  118.90  3.000
 GMW  N24  C23  C22  120.48  3.000
 GMW  N24  C25  O28  121.35  3.000
 GMW  N24  C25  C26  115.37  3.000
 GMW  O28  C25  C26  123.28  3.000
 GMW  N7   C26  C27  121.39  3.000
 GMW  C27  C26  C25  120.85  3.000
 GMW  N7   C26  C25  117.69  3.000
 GMW  H10  C27  C22  119.63  3.000
 GMW  H10  C27  C26  119.07  3.000
 GMW  C22  C27  C26  121.29  3.000
 GMW  C6   N5   C4   118.67  3.000
 GMW  H11  N7   C26  118.50  3.000
 GMW  H11  N7   C6   116.03  3.000
 GMW  C26  N7   C6   124.61  3.000
 GMW  O10  C8   N9   122.47  3.000
 GMW  O10  C8   C3   119.45  3.000
 GMW  N9   C8   C3   118.05  3.000
 GMW  C11  N9   C8   125.62  3.000
 GMW  C8   N9   C15  120.57  3.000
 GMW  C11  N9   C15  112.56  3.000
 GMW  H13  C11  H12  107.88  3.000
 GMW  H13  C11  N9   111.06  3.000
 GMW  H12  C11  N9   109.63  3.000
 GMW  H13  C11  C12  108.27  3.000
 GMW  H12  C11  C12  110.26  3.000
 GMW  N9   C11  C12  109.72  3.000
 GMW  C14  O13  C12  111.25  3.000
 GMW  H15  C14  H14  108.00  3.000
 GMW  H15  C14  O13  110.65  3.000
 GMW  H14  C14  O13  107.50  3.000
 GMW  H15  C14  C15  109.54  3.000
 GMW  H14  C14  C15  109.91  3.000
 GMW  O13  C14  C15  111.16  3.000
 GMW  H16  C19  C20  119.75  3.000
 GMW  H16  C19  C18  120.73  3.000
 GMW  C20  C19  C18  119.52  3.000
 GMW  N29  C20  C21  119.91  3.000
 GMW  N29  C20  C19  118.14  3.000
 GMW  C21  C20  C19  121.92  3.000
 GMW  C41  C21  C20  122.77  3.000
 GMW  C20  C21  C16  118.11  3.000
 GMW  C41  C21  C16  119.10  3.000
 GMW  C27  C22  C23  118.49  3.000
 GMW  C23  C22  C16  121.19  3.000
 GMW  C27  C22  C16  120.30  3.000
 GMW  C49  N24  C25  116.47  3.000
 GMW  C49  N24  C23  120.05  3.000
 GMW  C25  N24  C23  123.48  3.000
 GMW  N32  N29  C30  126.76  3.000
 GMW  C30  N29  C20  118.84  3.000
 GMW  N32  N29  C20  114.40  3.000
 GMW  C35  C30  O33  125.62  3.000
 GMW  C35  C30  N29  114.13  3.000
 GMW  O33  C30  N29  120.24  3.000
 GMW  H17  C31  C34  120.13  3.000
 GMW  H17  C31  N32  116.15  3.000
 GMW  C34  C31  N32  123.72  3.000
 GMW  C31  N32  N29  118.55  3.000
 GMW  C39  C34  C35  121.28  3.000
 GMW  C39  C34  C31  121.48  3.000
 GMW  C35  C34  C31  117.24  3.000
 GMW  C36  C35  C34  116.79  3.000
 GMW  C36  C35  C30  123.62  3.000
 GMW  C34  C35  C30  119.59  3.000
 GMW  F43  C36  C37  117.63  3.000
 GMW  C37  C36  C35  122.17  3.000
 GMW  F43  C36  C35  120.20  3.000
 GMW  H18  C37  C38  121.28  3.000
 GMW  H18  C37  C36  117.90  3.000
 GMW  C38  C37  C36  120.83  3.000
 GMW  C44  C38  C39  119.88  3.000
 GMW  C44  C38  C37  122.18  3.000
 GMW  C39  C38  C37  117.93  3.000
 GMW  H19  C39  C38  120.62  3.000
 GMW  H19  C39  C34  118.38  3.000
 GMW  C38  C39  C34  121.00  3.000
 GMW  H21  C40  H20  105.48  3.000
 GMW  H21  C40  C42  109.28  3.000
 GMW  H20  C40  C42  107.43  3.000
 GMW  H21  C40  C23  113.23  3.000
 GMW  H20  C40  C23  107.17  3.000
 GMW  C42  C40  C23  113.73  3.000
 GMW  H23  C41  H22  106.38  3.000
 GMW  H23  C41  C42  109.28  3.000
 GMW  H22  C41  C42  107.65  3.000
 GMW  H23  C41  C21  111.41  3.000
 GMW  H22  C41  C21  108.09  3.000
 GMW  C42  C41  C21  113.70  3.000
 GMW  H24  C42  O48  110.76  3.000
 GMW  H24  C42  C41  109.07  3.000
 GMW  O48  C42  C41  110.62  3.000
 GMW  H24  C42  C40  106.61  3.000
 GMW  O48  C42  C40  108.24  3.000
 GMW  C41  C42  C40  111.48  3.000
 GMW  C47  C44  C46  108.39  3.000
 GMW  C46  C44  C45  108.50  3.000
 GMW  C47  C44  C45  109.99  3.000
 GMW  C45  C44  C38  108.83  3.000
 GMW  C46  C44  C38  112.43  3.000
 GMW  C47  C44  C38  108.68  3.000
 GMW  H27  C45  H26  107.52  3.000
 GMW  H27  C45  H25  107.81  3.000
 GMW  H26  C45  H25  107.94  3.000
 GMW  H27  C45  C44  112.24  3.000
 GMW  H26  C45  C44  110.15  3.000
 GMW  H25  C45  C44  111.00  3.000
 GMW  H30  C46  H29  107.43  3.000
 GMW  H30  C46  H28  108.22  3.000
 GMW  H29  C46  H28  107.25  3.000
 GMW  H30  C46  C44  112.23  3.000
 GMW  H29  C46  C44  109.30  3.000
 GMW  H28  C46  C44  112.18  3.000
 GMW  H33  C47  H32  107.75  3.000
 GMW  H33  C47  H31  107.95  3.000
 GMW  H32  C47  H31  107.64  3.000
 GMW  H33  C47  C44  111.02  3.000
 GMW  H32  C47  C44  110.05  3.000
 GMW  H31  C47  C44  112.25  3.000
 GMW  H34  O48  C42  108.68  3.000
 GMW  H37  C49  H36  109.56  3.000
 GMW  H37  C49  H35  108.56  3.000
 GMW  H36  C49  H35  108.73  3.000
 GMW  H37  C49  N24  110.81  3.000
 GMW  H36  C49  N24  110.23  3.000
 GMW  H35  C49  N24  108.90  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
 GMW  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 GMW  CONST_02  C4   N5   C6   C1      0.00   0.0  0
 GMW  CONST_03  N5   C4   C3   C2      0.00   0.0  0
 GMW  CONST_04  N5   C6   C1   C2      0.00   0.0  0
 GMW  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 GMW  CONST_06  C6   N5   C4   C3      0.00   0.0  0
 GMW  CONST_07  C19  C18  C17  C16     0.00   0.0  0
 GMW  CONST_08  C20  C19  C18  C17     0.00   0.0  0
 GMW  CONST_09  C21  C20  C19  C18     0.00   0.0  0
 GMW  CONST_10  C37  C36  C35  C34     0.00   0.0  0
 GMW  CONST_11  C37  C38  C39  C34     0.00   0.0  0
 GMW  CONST_12  C38  C39  C34  C35     0.00   0.0  0
 GMW  CONST_13  C38  C37  C36  C35     0.00   0.0  0
 GMW  CONST_14  C39  C34  C35  C36     0.00   0.0  0
 GMW  CONST_15  C39  C38  C37  C36     0.00   0.0  0
 GMW  CONST_16  N29  C20  C19  C18   180.00   0.0  0
 GMW  CONST_17  C26  C25  N24  C23     0.00   0.0  0
 GMW  CONST_18  C35  C30  N29  C20   180.00   0.0  0
 GMW  CONST_19  C35  C30  N29  N32     0.00   0.0  0
 GMW  CONST_20  C8   C3   C2   C1    180.00   0.0  0
 GMW  CONST_21  N7   C6   C1   C2    180.00   0.0  0
 GMW  CONST_22  N7   C6   N5   C4    180.00   0.0  0
 GMW  CONST_23  C8   C3   C4   N5    180.00   0.0  0
 GMW  CONST_24  F43  C36  C35  C30     0.00   0.0  0
 GMW  CONST_25  F43  C36  C35  C34   180.00   0.0  0
 GMW  CONST_26  C44  C38  C39  C34   180.00   0.0  0
 GMW  CONST_27  C44  C38  C37  C36   180.00   0.0  0
 GMW  CONST_28  F43  C36  C37  C38   180.00   0.0  0
 GMW  CONST_30  C15  N9   C8   C3    180.00   0.0  0
 GMW  CONST_31  C26  N7   C6   C1      0.00   0.0  0
 GMW  CONST_34  N5   C6   N7   C26   180.00   0.0  0
 GMW  CONST_35  O28  C25  N24  C23   180.00   0.0  0
 GMW  CONST_36  C49  N24  C25  C26   180.00   0.0  0
 GMW  CONST_37  O33  C30  N29  C20     0.00   0.0  0
 GMW  CONST_38  O33  C30  N29  N32   180.00   0.0  0
 GMW  CONST_39  H3   C4   C3   C2    180.00   0.0  0
 GMW  CONST_40  H1   C1   C2   C3    180.00   0.0  0
 GMW  CONST_41  H2   C2   C3   C4    180.00   0.0  0
 GMW  CONST_42  H9   C18  C17  C16   180.00   0.0  0
 GMW  CONST_43  H16  C19  C18  C17   180.00   0.0  0
 GMW  CONST_44  H8   C17  C18  C19   180.00   0.0  0
 GMW  CONST_45  H19  C39  C34  C31     0.00   0.0  0
 GMW  CONST_46  H18  C37  C36  C35   180.00   0.0  0
 GMW  CONST_47  O10  C8   N9   C15     0.00   0.0  0
 GMW  CONST_49  C49  N24  C25  O28     0.00   0.0  0
 GMW  CONST_50  H11  N7   C6   C1    180.00   0.0  0
 GMW  Var_01    C15  C14  O13  C12   -58.46  30.0  1
 GMW  Var_02    C15  N9   C11  C12    52.25  30.0  1
 GMW  Var_03    O13  C12  C11  N9    -54.55  30.0  1
 GMW  Var_04    O13  C14  C15  N9     55.46  30.0  1
 GMW  Var_05    C14  C15  N9   C11   -53.20  30.0  1
 GMW  Var_06    N32  N29  C20  C19   -80.72  30.0  2
 GMW  Var_07    N9   C8   C3   C2    -45.32  30.0  2
 GMW  Var_08    C47  C44  C38  C37   118.65  30.0  2
 GMW  Var_09    H35  C49  N24  C23  -164.44  30.0  3
 GMW  Var_10    H31  C47  C44  C38    60.03  30.0  3
 GMW  Var_11    H28  C46  C44  C38    60.46  30.0  3
 GMW  Var_12    H25  C45  C44  C38    60.05  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
 GMW  chir_01  C42  C41  C40  O48  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
 GMW  plan-1  C1   0.020
 GMW  plan-1  C2   0.020
 GMW  plan-1  C3   0.020
 GMW  plan-1  C4   0.020
 GMW  plan-1  C6   0.020
 GMW  plan-1  N5   0.020
 GMW  plan-1  N7   0.020
 GMW  plan-1  C8   0.020
 GMW  plan-1  H1   0.020
 GMW  plan-1  H2   0.020
 GMW  plan-1  H3   0.020
 GMW  plan-2  C16  0.020
 GMW  plan-2  C17  0.020
 GMW  plan-2  C18  0.020
 GMW  plan-2  C19  0.020
 GMW  plan-2  C20  0.020
 GMW  plan-2  C21  0.020
 GMW  plan-2  C22  0.020
 GMW  plan-2  N29  0.020
 GMW  plan-2  C41  0.020
 GMW  plan-2  H8   0.020
 GMW  plan-2  H9   0.020
 GMW  plan-2  H16  0.020
 GMW  plan-3  C20  0.020
 GMW  plan-3  N29  0.020
 GMW  plan-3  C30  0.020
 GMW  plan-3  C31  0.020
 GMW  plan-3  N32  0.020
 GMW  plan-3  O33  0.020
 GMW  plan-3  C34  0.020
 GMW  plan-3  C35  0.020
 GMW  plan-3  C36  0.020
 GMW  plan-3  C37  0.020
 GMW  plan-3  C38  0.020
 GMW  plan-3  C39  0.020
 GMW  plan-3  F43  0.020
 GMW  plan-3  C44  0.020
 GMW  plan-3  H17  0.020
 GMW  plan-3  H18  0.020
 GMW  plan-3  H19  0.020
 GMW  plan-4  C3   0.020
 GMW  plan-4  C15  0.020
 GMW  plan-4  C8   0.020
 GMW  plan-4  N9   0.020
 GMW  plan-4  O10  0.020
 GMW  plan-4  C11  0.020
 GMW  plan-5  C6   0.020
 GMW  plan-5  C26  0.020
 GMW  plan-5  N7   0.020
 GMW  plan-5  H11  0.020
 GMW  plan-6  C16  0.020
 GMW  plan-6  C23  0.020
 GMW  plan-6  C25  0.020
 GMW  plan-6  C26  0.020
 GMW  plan-6  C27  0.020
 GMW  plan-6  N7   0.020
 GMW  plan-6  C22  0.020
 GMW  plan-6  N24  0.020
 GMW  plan-6  C40  0.020
 GMW  plan-6  C49  0.020
 GMW  plan-6  H10  0.020
 GMW  plan-6  O28  0.020

