# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 05:33:38 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)c2ccc(NC3=CC(=NN(C)C3=O)c4ccnc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO)nc2
#
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
 7G7  7G7  6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one  ligand  83  46  .  2022-03-10  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7G7
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
 7G7  C1   C  CR6   0   0.174   -0.7475   0.6057   2.1555
 7G7  C2   C  CR16  0  -0.373   -0.8812   1.6836   3.0249
 7G7  C3   C  CR16  0  -0.053   -2.1272   2.2514   3.2144
 7G7  C9   C  CR6   0   0.142    0.5886  -0.0074   1.9988
 7G7  C11  C  CR6   0   0.574   -4.7298   1.0314   0.0222
 7G7  C12  C  CR66  0  -0.303   -5.9937   0.5281  -0.5084
 7G7  C13  C  CR66  0   0.137   -6.6288  -0.5510   0.1252
 7G7  C14  C  CR16  0  -0.114   -5.9959  -1.0952   1.2945
 7G7  C16  C  CR6   0   0.613   -6.6228   1.0557  -1.6329
 7G7  C19  C  CR16  0  -0.409   -7.8263  -1.0672  -0.3580
 7G7  C24  C  CH3   0  -0.671  -10.2710  -0.3950  -3.2331
 7G7  N26  N  N     0  -0.224    0.6490  -1.3009   2.0535
 7G7  C30  C  CR16  0  -0.337    1.7373   0.8009   1.8120
 7G7  C34  C  CR6   0   0.446    5.1778   0.6276   0.7352
 7G7  C35  C  CR16  0  -0.336    5.0369  -0.2043  -0.3758
 7G7  N4   N  N     0  -0.385   -3.2146   1.8106   2.5979
 7G7  C5   C  CR6   0   0.460   -3.0763   0.8023   1.7641
 7G7  C6   C  CR6   0  -0.033   -1.8805   0.1518   1.4690
 7G7  O8   O  OH1   0  -0.652   -2.1956  -2.1650   1.0919
 7G7  N10  N  NR6   0  -0.479   -4.2866   0.3615   1.1441
 7G7  N15  N  N     0  -0.199   -4.8926  -0.6587   1.7728
 7G7  C17  C  CR16  0  -0.514   -7.8102   0.5507  -2.1137
 7G7  C18  C  CR6   0   0.240   -8.4367  -0.5281  -1.4831
 7G7  F21  F  F     0  -0.288   -6.0784   2.0834  -2.2827
 7G7  C23  C  CH3   0  -0.631  -10.8036  -1.0197  -0.8866
 7G7  C25  C  CH3   0  -0.631   -9.5130  -2.5923  -2.3519
 7G7  N27  N  NR6   0  -0.336    1.8347  -1.8806   1.9525
 7G7  C28  C  CR6   0   0.543    3.0474  -1.2448   1.8406
 7G7  C29  C  CR6   0   0.246    2.9563   0.2073   1.7017
 7G7  O32  O  O     0  -0.474    4.0965  -1.8722   1.8708
 7G7  N33  N  NH1   0  -0.738    4.1211   0.9208   1.5877
 7G7  C36  C  CR16  0  -0.228    6.1485  -0.4274  -1.1632
 7G7  C37  C  CR6   0   0.090    7.3638   0.1866  -0.8680
 7G7  C38  C  CR16  0  -0.118    7.3683   1.0263   0.2385
 7G7  N39  N  N     0  -0.443    6.3179   1.2389   1.0218
 7G7  C40  C  CH1   0  -0.351    8.5962  -0.0506  -1.6977
 7G7  C41  C  CH2   0  -0.418    9.2218   1.2424  -2.2238
 7G7  C42  C  CH2   0  -0.278   10.4788   0.9477  -3.0272
 7G7  N43  N  NT    0  -0.408   11.4450   0.2034  -2.2428
 7G7  C44  C  CH2   0  -0.278   10.8963  -1.0587  -1.7866
 7G7  C45  C  CH2   0  -0.414    9.6564  -0.8471  -0.9328
 7G7  C46  C  CH3   0  -0.516   12.6806   0.0123  -2.9658
 7G7  H1   H  HCR6  0   0.284   -0.0297   2.0664   3.5715
 7G7  H2   H  HCR6  0   0.279   -2.2533   3.0843   3.8952
 7G7  H3   H  HCH2  0   0.215   -2.5378  -0.7215  -0.3599
 7G7  H4   H  HCH2  0   0.229   -0.8502  -1.0052   0.0070
 7G7  H5   H  HCR6  0   0.290   -6.4556  -1.9183   1.8271
 7G7  H6   H  HCR6  0   0.265   -8.2708  -1.9021   0.1691
 7G7  H7   H  HCH3  0   0.236  -10.4742   0.6599  -3.0398
 7G7  H8   H  HCH3  0   0.236   -9.5783  -0.4605  -4.0741
 7G7  H9   H  HCH3  0   0.246  -11.2080  -0.8569  -3.5465
 7G7  H10  H  HCR6  0   0.297    1.6389   1.8763   1.7348
 7G7  H11  H  HCH3  0   0.266    0.7979  -3.6568   2.0586
 7G7  H12  H  HCH3  0   0.260    2.3706  -3.7825   1.2454
 7G7  H13  H  HCH3  0   0.260    2.2978  -3.6417   3.0089
 7G7  H14  H  HCR6  0   0.275    4.0826  -0.6377  -0.6412
 7G7  H15  H  HOH1  0   0.457   -2.0488  -2.8794   0.4646
 7G7  H16  H  HCR6  0   0.288   -8.2379   1.0154  -2.9912
 7G7  H17  H  HCH3  0   0.233  -10.5068  -1.5565   0.0148
 7G7  H18  H  HCH3  0   0.235  -10.9942   0.0188  -0.6113
 7G7  H19  H  HCH3  0   0.235  -11.7434  -1.4531  -1.2329
 7G7  H20  H  HCH3  0   0.235  -10.4403  -3.0396  -2.7142
 7G7  H21  H  HCH3  0   0.235   -8.7614  -2.6946  -3.1364
 7G7  H22  H  HCH3  0   0.234   -9.1812  -3.1761  -1.4927
 7G7  H23  H  HNH1  0   0.406    4.1149   1.8605   1.9564
 7G7  H24  H  HCR6  0   0.261    6.0668  -1.0733  -2.0297
 7G7  H25  H  HCR6  0   0.253    8.2728   1.5594   0.5166
 7G7  H26  H  HCH1  0   0.238    8.2977  -0.6498  -2.5669
 7G7  H27  H  HCH2  0   0.237    8.5069   1.7802  -2.8510
 7G7  H28  H  HCH2  0   0.222    9.4755   1.9043  -1.3904
 7G7  H29  H  HCH2  0   0.184   10.2004   0.4032  -3.9482
 7G7  H30  H  HCH2  0   0.235   10.9379   1.8864  -3.3479
 7G7  H32  H  HCH2  0   0.184   10.6442  -1.7214  -2.6355
 7G7  H33  H  HCH2  0   0.235   11.6587  -1.5809  -1.2027
 7G7  H34  H  HCH2  0   0.221    9.9317  -0.3129  -0.0183
 7G7  H35  H  HCH2  0   0.237    9.2540  -1.8161  -0.6287
 7G7  H36  H  HCH3  0   0.188   12.5631  -0.5873  -3.8829
 7G7  H37  H  HCH3  0   0.231   13.0995   0.9777  -3.2549
 7G7  H38  H  HCH3  0   0.230   13.4117  -0.4933  -2.3324
 7G7  C7   C  CH2   0  -0.238   -1.8459  -0.9598   0.4564
 7G7  C31  C  CH3   0  -0.514    1.8320  -3.3306   2.0752
 7G7  O20  O  O     0  -0.448   -4.0710   1.9436  -0.4430
 7G7  C22  C  CT    0  -0.183   -9.7448  -1.1181  -1.9932

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
 7G7  C46  N43  single    1.444  0.020  1.444
 7G7  N43  C44  single    1.450  0.020  1.450
 7G7  N43  C42  single    1.450  0.020  1.450
 7G7  C44  C45  single    1.520  0.020  1.520
 7G7  C42  C41  single    1.521  0.020  1.521
 7G7  C45  C40  single    1.531  0.020  1.531
 7G7  C41  C40  single    1.530  0.020  1.530
 7G7  C40  C37  single    1.504  0.020  1.504
 7G7  C38  C37  aromatic  1.389  0.020  1.389
 7G7  C38  N39  aromatic  1.327  0.020  1.327
 7G7  C37  C36  aromatic  1.393  0.020  1.393
 7G7  N39  C34  aromatic  1.325  0.020  1.325
 7G7  C36  C35  aromatic  1.380  0.020  1.380
 7G7  C34  C35  aromatic  1.395  0.020  1.395
 7G7  C34  N33  single    1.389  0.020  1.389
 7G7  N33  C29  single    1.371  0.020  1.371
 7G7  C29  C28  single    1.462  0.020  1.462
 7G7  C29  C30  double    1.360  0.020  1.360
 7G7  O32  C28  double    1.223  0.020  1.223
 7G7  C28  N27  single    1.374  0.020  1.374
 7G7  C30  C9   single    1.417  0.020  1.417
 7G7  N27  N26  single    1.324  0.020  1.324
 7G7  N27  C31  single    1.455  0.020  1.455
 7G7  C9   N26  double    1.296  0.020  1.296
 7G7  C9   C1   single    1.478  0.020  1.478
 7G7  C2   C1   aromatic  1.391  0.020  1.391
 7G7  C2   C3   aromatic  1.382  0.020  1.382
 7G7  C1   C6   aromatic  1.400  0.020  1.400
 7G7  C3   N4   aromatic  1.325  0.020  1.325
 7G7  C6   C7   single    1.504  0.020  1.504
 7G7  C6   C5   aromatic  1.393  0.020  1.393
 7G7  N4   C5   aromatic  1.316  0.020  1.316
 7G7  C7   O8   single    1.407  0.020  1.407
 7G7  C5   N10  single    1.430  0.020  1.430
 7G7  N15  N10  single    1.343  0.020  1.343
 7G7  N15  C14  double    1.279  0.020  1.279
 7G7  N10  C11  single    1.380  0.020  1.380
 7G7  C14  C13  single    1.437  0.020  1.437
 7G7  C11  O20  double    1.218  0.020  1.218
 7G7  C11  C12  single    1.460  0.020  1.460
 7G7  C13  C12  aromatic  1.403  0.020  1.403
 7G7  C13  C19  aromatic  1.391  0.020  1.391
 7G7  C12  C16  aromatic  1.392  0.020  1.392
 7G7  C19  C18  aromatic  1.389  0.020  1.389
 7G7  C16  F21  single    1.332  0.020  1.332
 7G7  C16  C17  aromatic  1.377  0.020  1.377
 7G7  C18  C17  aromatic  1.398  0.020  1.398
 7G7  C18  C22  single    1.523  0.020  1.523
 7G7  C24  C22  single    1.529  0.020  1.529
 7G7  C22  C23  single    1.535  0.020  1.535
 7G7  C22  C25  single    1.535  0.020  1.535
 7G7  C2   H1   single    0.930  0.020  1.080
 7G7  C3   H2   single    0.930  0.020  1.080
 7G7  C7   H3   single    0.970  0.020  1.090
 7G7  C7   H4   single    0.970  0.020  1.090
 7G7  C14  H5   single    0.930  0.020  1.080
 7G7  C19  H6   single    0.930  0.020  1.080
 7G7  C24  H7   single    0.970  0.020  1.090
 7G7  C24  H8   single    0.970  0.020  1.090
 7G7  C24  H9   single    0.970  0.020  1.090
 7G7  C30  H10  single    0.930  0.020  1.080
 7G7  C31  H11  single    0.970  0.020  1.090
 7G7  C31  H12  single    0.970  0.020  1.090
 7G7  C31  H13  single    0.970  0.020  1.090
 7G7  C35  H14  single    0.930  0.020  1.080
 7G7  O8   H15  single    0.850  0.020  0.980
 7G7  C17  H16  single    0.930  0.020  1.080
 7G7  C23  H17  single    0.970  0.020  1.090
 7G7  C23  H18  single    0.970  0.020  1.090
 7G7  C23  H19  single    0.970  0.020  1.090
 7G7  C25  H20  single    0.970  0.020  1.090
 7G7  C25  H21  single    0.970  0.020  1.090
 7G7  C25  H22  single    0.970  0.020  1.090
 7G7  N33  H23  single    0.860  0.020  1.020
 7G7  C36  H24  single    0.930  0.020  1.080
 7G7  C38  H25  single    0.930  0.020  1.080
 7G7  C40  H26  single    0.970  0.020  1.090
 7G7  C41  H27  single    0.970  0.020  1.090
 7G7  C41  H28  single    0.970  0.020  1.090
 7G7  C42  H29  single    0.970  0.020  1.090
 7G7  C42  H30  single    0.970  0.020  1.090
 7G7  C44  H32  single    0.970  0.020  1.090
 7G7  C44  H33  single    0.970  0.020  1.090
 7G7  C45  H34  single    0.970  0.020  1.090
 7G7  C45  H35  single    0.970  0.020  1.090
 7G7  C46  H36  single    0.970  0.020  1.090
 7G7  C46  H37  single    0.970  0.020  1.090
 7G7  C46  H38  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
 7G7  C6   C1   C9   123.01  3.000
 7G7  C6   C1   C2   118.66  3.000
 7G7  C9   C1   C2   118.32  3.000
 7G7  H1   C2   C3   119.66  3.000
 7G7  H1   C2   C1   120.95  3.000
 7G7  C3   C2   C1   119.38  3.000
 7G7  H2   C3   N4   116.91  3.000
 7G7  H2   C3   C2   120.46  3.000
 7G7  N4   C3   C2   122.62  3.000
 7G7  C30  C9   N26  122.49  3.000
 7G7  N26  C9   C1   116.84  3.000
 7G7  C30  C9   C1   120.66  3.000
 7G7  O20  C11  N10  120.04  3.000
 7G7  O20  C11  C12  125.99  3.000
 7G7  N10  C11  C12  113.97  3.000
 7G7  C16  C12  C13  116.84  3.000
 7G7  C16  C12  C11  123.64  3.000
 7G7  C13  C12  C11  119.51  3.000
 7G7  C19  C13  C14  121.44  3.000
 7G7  C19  C13  C12  121.21  3.000
 7G7  C14  C13  C12  117.35  3.000
 7G7  H5   C14  N15  116.20  3.000
 7G7  H5   C14  C13  120.09  3.000
 7G7  N15  C14  C13  123.71  3.000
 7G7  F21  C16  C17  117.71  3.000
 7G7  C17  C16  C12  122.19  3.000
 7G7  F21  C16  C12  120.10  3.000
 7G7  H6   C19  C18  120.88  3.000
 7G7  H6   C19  C13  118.07  3.000
 7G7  C18  C19  C13  121.06  3.000
 7G7  H9   C24  H8   107.37  3.000
 7G7  H9   C24  H7   107.47  3.000
 7G7  H8   C24  H7   108.21  3.000
 7G7  H9   C24  C22  109.18  3.000
 7G7  H8   C24  C22  112.21  3.000
 7G7  H7   C24  C22  112.18  3.000
 7G7  N27  N26  C9   118.40  3.000
 7G7  H10  C30  C29  120.61  3.000
 7G7  H10  C30  C9   120.16  3.000
 7G7  C29  C30  C9   119.22  3.000
 7G7  N39  C34  N33  115.12  3.000
 7G7  N33  C34  C35  122.53  3.000
 7G7  N39  C34  C35  122.30  3.000
 7G7  H14  C35  C36  120.40  3.000
 7G7  H14  C35  C34  121.58  3.000
 7G7  C36  C35  C34  117.99  3.000
 7G7  C5   N4   C3   117.61  3.000
 7G7  N10  C5   C6   119.40  3.000
 7G7  N10  C5   N4   114.98  3.000
 7G7  C6   C5   N4   125.62  3.000
 7G7  C5   C6   C7   120.50  3.000
 7G7  C5   C6   C1   116.06  3.000
 7G7  C7   C6   C1   123.43  3.000
 7G7  H15  O8   C7   107.68  3.000
 7G7  N15  N10  C5   114.41  3.000
 7G7  N15  N10  C11  127.19  3.000
 7G7  C5   N10  C11  118.35  3.000
 7G7  N10  N15  C14  118.26  3.000
 7G7  H16  C17  C18  121.37  3.000
 7G7  H16  C17  C16  117.84  3.000
 7G7  C18  C17  C16  120.80  3.000
 7G7  C17  C18  C22  122.20  3.000
 7G7  C22  C18  C19  119.89  3.000
 7G7  C17  C18  C19  117.91  3.000
 7G7  H19  C23  H18  107.92  3.000
 7G7  H19  C23  H17  107.53  3.000
 7G7  H18  C23  H17  107.91  3.000
 7G7  H19  C23  C22  109.86  3.000
 7G7  H18  C23  C22  111.32  3.000
 7G7  H17  C23  C22  112.13  3.000
 7G7  H22  C25  H21  107.85  3.000
 7G7  H22  C25  H20  107.50  3.000
 7G7  H21  C25  H20  107.95  3.000
 7G7  H22  C25  C22  112.09  3.000
 7G7  H21  C25  C22  111.23  3.000
 7G7  H20  C25  C22  110.05  3.000
 7G7  C28  N27  C31  118.01  3.000
 7G7  C31  N27  N26  115.36  3.000
 7G7  C28  N27  N26  126.46  3.000
 7G7  O32  C28  C29  124.44  3.000
 7G7  O32  C28  N27  121.19  3.000
 7G7  C29  C28  N27  114.36  3.000
 7G7  N33  C29  C28  118.17  3.000
 7G7  C28  C29  C30  118.80  3.000
 7G7  N33  C29  C30  122.76  3.000
 7G7  H23  N33  C29  116.68  3.000
 7G7  H23  N33  C34  115.17  3.000
 7G7  C29  N33  C34  125.99  3.000
 7G7  H24  C36  C37  119.85  3.000
 7G7  H24  C36  C35  119.45  3.000
 7G7  C37  C36  C35  120.69  3.000
 7G7  C40  C37  C38  122.14  3.000
 7G7  C38  C37  C36  115.97  3.000
 7G7  C40  C37  C36  121.88  3.000
 7G7  H25  C38  N39  115.42  3.000
 7G7  H25  C38  C37  120.22  3.000
 7G7  N39  C38  C37  124.36  3.000
 7G7  C38  N39  C34  118.64  3.000
 7G7  H26  C40  C45  107.46  3.000
 7G7  H26  C40  C41  107.48  3.000
 7G7  C45  C40  C41  109.17  3.000
 7G7  H26  C40  C37  107.47  3.000
 7G7  C41  C40  C37  113.04  3.000
 7G7  C45  C40  C37  111.95  3.000
 7G7  H28  C41  H27  106.93  3.000
 7G7  H28  C41  C42  109.15  3.000
 7G7  H27  C41  C42  109.45  3.000
 7G7  H28  C41  C40  110.14  3.000
 7G7  H27  C41  C40  110.24  3.000
 7G7  C42  C41  C40  110.85  3.000
 7G7  H30  C42  H29  106.51  3.000
 7G7  H30  C42  N43  108.64  3.000
 7G7  H29  C42  N43  111.44  3.000
 7G7  H30  C42  C41  109.62  3.000
 7G7  H29  C42  C41  109.12  3.000
 7G7  N43  C42  C41  111.38  3.000
 7G7  C46  N43  C44  111.48  3.000
 7G7  C44  N43  C42  111.39  3.000
 7G7  C46  N43  C42  111.54  3.000
 7G7  H33  C44  H32  106.42  3.000
 7G7  H33  C44  C45  109.59  3.000
 7G7  H32  C44  C45  109.18  3.000
 7G7  H33  C44  N43  108.66  3.000
 7G7  H32  C44  N43  111.49  3.000
 7G7  C45  C44  N43  111.36  3.000
 7G7  H35  C45  H34  107.04  3.000
 7G7  H35  C45  C44  109.48  3.000
 7G7  H34  C45  C44  109.40  3.000
 7G7  H35  C45  C40  110.21  3.000
 7G7  H34  C45  C40  109.74  3.000
 7G7  C44  C45  C40  110.90  3.000
 7G7  H38  C46  H37  107.84  3.000
 7G7  H38  C46  H36  107.60  3.000
 7G7  H37  C46  H36  107.56  3.000
 7G7  H38  C46  N43  110.11  3.000
 7G7  H37  C46  N43  110.11  3.000
 7G7  H36  C46  N43  113.42  3.000
 7G7  H4   C7   H3   106.13  3.000
 7G7  H4   C7   O8   112.11  3.000
 7G7  H3   C7   O8   111.45  3.000
 7G7  H4   C7   C6   109.17  3.000
 7G7  H3   C7   C6   109.04  3.000
 7G7  O8   C7   C6   108.86  3.000
 7G7  H13  C31  H12  108.89  3.000
 7G7  H13  C31  H11  109.57  3.000
 7G7  H12  C31  H11  109.61  3.000
 7G7  H13  C31  N27  110.87  3.000
 7G7  H12  C31  N27  110.41  3.000
 7G7  H11  C31  N27  107.47  3.000
 7G7  C25  C22  C23  109.53  3.000
 7G7  C25  C22  C18  108.71  3.000
 7G7  C23  C22  C18  109.04  3.000
 7G7  C25  C22  C24  108.46  3.000
 7G7  C23  C22  C24  108.48  3.000
 7G7  C18  C22  C24  112.58  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
 7G7  CONST_01  N4   C3   C2   C1     0.00   0.0  0
 7G7  CONST_02  N4   C5   C6   C1     0.00   0.0  0
 7G7  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 7G7  CONST_04  C5   N4   C3   C2     0.00   0.0  0
 7G7  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 7G7  CONST_06  C6   C5   N4   C3     0.00   0.0  0
 7G7  CONST_07  C18  C19  C13  C12    0.00   0.0  0
 7G7  CONST_08  C18  C17  C16  C12    0.00   0.0  0
 7G7  CONST_09  C17  C16  C12  C13    0.00   0.0  0
 7G7  CONST_10  C17  C18  C19  C13    0.00   0.0  0
 7G7  CONST_11  C19  C13  C12  C16    0.00   0.0  0
 7G7  CONST_12  C19  C18  C17  C16    0.00   0.0  0
 7G7  CONST_13  C37  C38  N39  C34    0.00   0.0  0
 7G7  CONST_14  C37  C36  C35  C34    0.00   0.0  0
 7G7  CONST_15  C38  C37  C36  C35    0.00   0.0  0
 7G7  CONST_16  C38  N39  C34  C35    0.00   0.0  0
 7G7  CONST_17  N39  C38  C37  C36    0.00   0.0  0
 7G7  CONST_18  N39  C34  C35  C36    0.00   0.0  0
 7G7  CONST_19  N10  C5   C6   C1   180.00   0.0  0
 7G7  CONST_20  C9   C1   C2   C3   180.00   0.0  0
 7G7  CONST_21  N10  C5   N4   C3   180.00   0.0  0
 7G7  CONST_22  C5   C6   C1   C9   180.00   0.0  0
 7G7  CONST_23  C40  C37  C36  C35  180.00   0.0  0
 7G7  CONST_24  C40  C37  C38  N39  180.00   0.0  0
 7G7  CONST_25  C5   N10  C11  C12  180.00   0.0  0
 7G7  CONST_26  N15  N10  C11  C12    0.00   0.0  0
 7G7  CONST_27  C29  C28  N27  N26    0.00   0.0  0
 7G7  CONST_28  C7   C6   C1   C2   180.00   0.0  0
 7G7  CONST_29  C9   C1   C6   C7     0.00   0.0  0
 7G7  CONST_30  N4   C5   C6   C7   180.00   0.0  0
 7G7  CONST_31  N10  C5   C6   C7     0.00   0.0  0
 7G7  CONST_32  F21  C16  C12  C11    0.00   0.0  0
 7G7  CONST_33  F21  C16  C12  C13  180.00   0.0  0
 7G7  CONST_34  C22  C18  C19  C13  180.00   0.0  0
 7G7  CONST_35  C22  C18  C17  C16  180.00   0.0  0
 7G7  CONST_36  F21  C16  C17  C18  180.00   0.0  0
 7G7  CONST_37  C38  N39  C34  N33  180.00   0.0  0
 7G7  CONST_38  C36  C35  C34  N33  180.00   0.0  0
 7G7  CONST_43  O32  C28  N27  N26  180.00   0.0  0
 7G7  CONST_44  C29  C28  N27  C31  180.00   0.0  0
 7G7  CONST_45  O20  C11  N10  C5     0.00   0.0  0
 7G7  CONST_46  O20  C11  N10  N15  180.00   0.0  0
 7G7  CONST_47  H2   C3   C2   C1   180.00   0.0  0
 7G7  CONST_48  H1   C2   C1   C9     0.00   0.0  0
 7G7  CONST_49  H6   C19  C13  C12  180.00   0.0  0
 7G7  CONST_50  H16  C17  C16  C12  180.00   0.0  0
 7G7  CONST_51  H25  C38  N39  C34  180.00   0.0  0
 7G7  CONST_52  H24  C36  C35  C34  180.00   0.0  0
 7G7  CONST_53  H14  C35  C36  C37  180.00   0.0  0
 7G7  CONST_54  O32  C28  N27  C31    0.00   0.0  0
 7G7  Var_01    C30  C9   C1   C2   -46.24  30.0  2
 7G7  Var_02    C6   C5   N10  C11  -97.28  30.0  2
 7G7  Var_03    N43  C44  C45  C40   56.68  30.0  1
 7G7  Var_04    N43  C42  C41  C40  -56.75  30.0  1
 7G7  Var_05    C44  N43  C42  C41   59.25  30.0  1
 7G7  Var_06    C45  C44  N43  C42  -59.20  30.0  1
 7G7  Var_07    O8   C7   C6   C1    95.76  30.0  2
 7G7  Var_08    C24  C22  C18  C19  179.73  30.0  2
 7G7  Var_09    H11  C31  N27  N26    9.62  30.0  3
 7G7  Var_10    H36  C46  N43  C42  -62.97  30.0  3
 7G7  Var_11    H7   C24  C22  C18  -60.67  30.0  3
 7G7  Var_12    H17  C23  C22  C18  -59.62  30.0  3
 7G7  Var_13    H20  C25  C22  C18  179.61  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
 7G7  chir_01  C40  C45  C41  C37  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
 7G7  plan-1  C1   0.020
 7G7  plan-1  C2   0.020
 7G7  plan-1  C3   0.020
 7G7  plan-1  C9   0.020
 7G7  plan-1  N4   0.020
 7G7  plan-1  C5   0.020
 7G7  plan-1  C6   0.020
 7G7  plan-1  N10  0.020
 7G7  plan-1  H1   0.020
 7G7  plan-1  H2   0.020
 7G7  plan-1  C7   0.020
 7G7  plan-2  C1   0.020
 7G7  plan-2  C9   0.020
 7G7  plan-2  N26  0.020
 7G7  plan-2  C30  0.020
 7G7  plan-2  N27  0.020
 7G7  plan-2  C28  0.020
 7G7  plan-2  C29  0.020
 7G7  plan-2  O32  0.020
 7G7  plan-2  N33  0.020
 7G7  plan-2  H10  0.020
 7G7  plan-2  C31  0.020
 7G7  plan-3  C34  0.020
 7G7  plan-3  C35  0.020
 7G7  plan-3  N33  0.020
 7G7  plan-3  C36  0.020
 7G7  plan-3  C37  0.020
 7G7  plan-3  C38  0.020
 7G7  plan-3  N39  0.020
 7G7  plan-3  C40  0.020
 7G7  plan-3  H14  0.020
 7G7  plan-3  H24  0.020
 7G7  plan-3  H25  0.020
 7G7  plan-4  C11  0.020
 7G7  plan-4  C12  0.020
 7G7  plan-4  C13  0.020
 7G7  plan-4  C14  0.020
 7G7  plan-4  C16  0.020
 7G7  plan-4  C19  0.020
 7G7  plan-4  C5   0.020
 7G7  plan-4  N10  0.020
 7G7  plan-4  N15  0.020
 7G7  plan-4  C17  0.020
 7G7  plan-4  C18  0.020
 7G7  plan-4  F21  0.020
 7G7  plan-4  H5   0.020
 7G7  plan-4  H6   0.020
 7G7  plan-4  H16  0.020
 7G7  plan-4  O20  0.020
 7G7  plan-4  C22  0.020
 7G7  plan-5  C34  0.020
 7G7  plan-5  C29  0.020
 7G7  plan-5  N33  0.020
 7G7  plan-5  H23  0.020

