# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 02:31:52 2020
#   Inital geometry file: a 202 line input string
#   Ligand name: 6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)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
 7G6  7G6  6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one  ligand  80  45  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7G6
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
 7G6  C1   C  CR16  0  -0.545   -7.5216   2.3888  -0.9717
 7G6  C2   C  CR6   0   0.277   -7.5968   2.9608   0.3072
 7G6  C3   C  CR16  0  -0.433   -6.8046   2.4391   1.3131
 7G6  C7   C  CR16  0  -0.461   -5.1380   0.8194   2.1314
 7G6  C8   C  CR16  0   0.051   -4.3369  -0.2279   1.8809
 7G6  C10  C  CR6   0   0.569   -4.9937  -0.3669  -0.4582
 7G6  C11  C  CR6   0   0.280   -3.4478  -1.9658   0.4705
 7G6  C13  C  CH1   0  -0.381   -8.5043   4.0891   0.5977
 7G6  C15  C  CH2   0  -0.473   -8.8053   5.1398  -0.4394
 7G6  C16  C  CH2   0  -0.473   -9.8629   4.1679  -0.0520
 7G6  C19  C  CR16  0  -0.287   -1.9040  -4.2254   0.2162
 7G6  C20  C  CR16  0  -0.260   -3.2579  -4.3482   0.4788
 7G6  C21  C  CR16  0  -0.258   -4.0364  -3.2110   0.6150
 7G6  C24  C  CR6   0  -0.118    0.1467  -2.9120  -0.1917
 7G6  N26  N  NR6   0  -0.504    2.0129  -3.6160  -1.4853
 7G6  C27  C  CR6   0   0.551    2.9445  -2.9768  -0.6864
 7G6  C31  C  CR6   0   0.452    4.2558  -0.6817   0.8977
 7G6  C33  C  CR16  0  -0.160    6.1181   0.4901   1.5401
 7G6  C34  C  CR6   0   0.251    6.2762   1.1052   0.3037
 7G6  C35  C  CR16  0  -0.216    5.3070   0.7893  -0.6610
 7G6  C4   C  CR6   0   0.593   -6.6814   1.3308  -1.1991
 7G6  C5   C  CR66  0  -0.385   -5.8711   0.7729  -0.1998
 7G6  C6   C  CR66  0   0.282   -5.9465   1.3583   1.0814
 7G6  N9   N  NR6   0  -0.642   -4.2706  -0.8076   0.6390
 7G6  O12  O  O     0  -0.462   -4.8641  -0.9301  -1.5328
 7G6  F14  F  F     0  -0.293   -6.6549   0.8271  -2.4345
 7G6  C17  C  CR6   0   0.057   -2.0930  -1.8173   0.1810
 7G6  C18  C  CR6   0   0.045   -1.3065  -2.9728   0.0732
 7G6  O23  O  OH1   0  -0.655   -1.2493   0.0924   1.2862
 7G6  C25  C  CR16  0   0.005    0.6810  -3.6005  -1.2365
 7G6  C28  C  CR6   0   0.113    2.3845  -2.2005   0.4059
 7G6  C29  C  CR16  0  -0.205    1.0411  -2.1812   0.6299
 7G6  N30  N  NH1   0  -0.742    3.2743  -1.5701   1.2692
 7G6  N32  N  N     0  -0.454    5.1537  -0.3848   1.8223
 7G6  C36  C  CR16  0  -0.352    4.2885  -0.0860  -0.3723
 7G6  N37  N  NT    0  -0.516    7.3352   1.9668  -0.0103
 7G6  C38  C  CH2   0  -0.315    8.4307   2.0427   0.9343
 7G6  C39  C  CH2   0  -0.279    9.6150   2.7471   0.2988
 7G6  N40  N  NT    0  -0.412    9.2465   4.0715  -0.1565
 7G6  C41  C  CH2   0  -0.283    8.1563   3.9852  -1.1064
 7G6  C42  C  CH2   0  -0.308    6.9597   3.2901  -0.4892
 7G6  C43  C  CH3   0  -0.518   10.3776   4.7789  -0.7111
 7G6  C44  C  CH3   0  -0.520    2.5275  -4.3876  -2.6088
 7G6  O45  O  O     0  -0.493    4.1434  -3.0838  -0.9189
 7G6  H1   H  HCR6  0   0.275   -8.1190   2.7655  -1.7927
 7G6  H2   H  HCR6  0   0.258   -6.8461   2.8658   2.3080
 7G6  H3   H  HCR6  0   0.271   -5.1715   1.2481   3.1223
 7G6  H4   H  HCR6  0   0.309   -3.7123  -0.6777   2.6372
 7G6  H5   H  HCH1  0   0.269   -8.4517   4.4394   1.6217
 7G6  H6   H  HCH2  0   0.268   -8.8889   6.1615  -0.0929
 7G6  H7   H  HCH2  0   0.259   -8.3427   5.0381  -1.4137
 7G6  H8   H  HCH2  0   0.259  -10.1248   3.3886  -0.7574
 7G6  H9   H  HCH2  0   0.268  -10.6860   4.5107   0.5611
 7G6  H10  H  HCR6  0   0.261   -1.2913  -5.1147   0.1424
 7G6  H11  H  HCR6  0   0.268   -3.7023  -5.3275   0.5941
 7G6  H12  H  HCR6  0   0.269   -5.0934  -3.2866   0.8349
 7G6  H13  H  HCH2  0   0.231   -0.6085  -0.4977  -0.6056
 7G6  H14  H  HCH2  0   0.231   -2.2216   0.1862  -0.5478
 7G6  H15  H  HCR6  0   0.262    6.8045   0.6937   2.3540
 7G6  H16  H  HCR6  0   0.269    5.3537   1.2347  -1.6472
 7G6  H17  H  HOH1  0   0.461   -0.9559   1.0023   1.1727
 7G6  H18  H  HCR6  0   0.306    0.0664  -4.1653  -1.9233
 7G6  H19  H  HCR6  0   0.277    0.6535  -1.6061   1.4622
 7G6  H20  H  HNH1  0   0.391    3.1556  -1.7106   2.2598
 7G6  H21  H  HCR6  0   0.268    3.5276  -0.2936  -1.1121
 7G6  H22  H  HCH2  0   0.208    8.1467   2.5735   1.8563
 7G6  H23  H  HCH2  0   0.249    8.7365   1.0343   1.2191
 7G6  H24  H  HCH2  0   0.239   10.4122   2.8324   1.0408
 7G6  H25  H  HCH2  0   0.192   10.0030   2.1246  -0.5264
 7G6  H27  H  HCH2  0   0.239    7.8617   4.9931  -1.4080
 7G6  H28  H  HCH2  0   0.192    8.4551   3.4452  -2.0220
 7G6  H29  H  HCH2  0   0.251    6.1785   3.2053  -1.2431
 7G6  H30  H  HCH2  0   0.211    6.5597   3.9055   0.3312
 7G6  H31  H  HCH3  0   0.192   10.8012   4.2860  -1.6003
 7G6  H32  H  HCH3  0   0.233   10.0826   5.7891  -0.9991
 7G6  H33  H  HCH3  0   0.233   11.1709   4.8619   0.0334
 7G6  H34  H  HCH3  0   0.263    3.1022  -3.7500  -3.2763
 7G6  H35  H  HCH3  0   0.262    3.1660  -5.1965  -2.2597
 7G6  H36  H  HCH3  0   0.259    1.6922  -4.8105  -3.1576
 7G6  C22  C  CH2   0  -0.275   -1.5154  -0.4416   0.0057

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
 7G6  C43  N40  single    1.445  0.020  1.445
 7G6  C41  N40  single    1.449  0.020  1.449
 7G6  C41  C42  single    1.515  0.020  1.515
 7G6  N40  C39  single    1.448  0.020  1.448
 7G6  C42  N37  single    1.456  0.020  1.456
 7G6  C39  C38  single    1.517  0.020  1.517
 7G6  N37  C38  single    1.449  0.020  1.449
 7G6  N37  C34  single    1.401  0.020  1.401
 7G6  C33  C34  aromatic  1.390  0.020  1.390
 7G6  C33  N32  aromatic  1.332  0.020  1.332
 7G6  C34  C35  aromatic  1.404  0.020  1.404
 7G6  N32  C31  aromatic  1.323  0.020  1.323
 7G6  C35  C36  aromatic  1.374  0.020  1.374
 7G6  C31  C36  aromatic  1.403  0.020  1.403
 7G6  C31  N30  single    1.375  0.020  1.375
 7G6  N30  C28  single    1.391  0.020  1.391
 7G6  C28  C27  single    1.452  0.020  1.452
 7G6  C28  C29  double    1.362  0.020  1.362
 7G6  O45  C27  double    1.226  0.020  1.226
 7G6  C27  N26  single    1.384  0.020  1.384
 7G6  C29  C24  single    1.417  0.020  1.417
 7G6  N26  C44  single    1.457  0.020  1.457
 7G6  N26  C25  single    1.355  0.020  1.355
 7G6  C24  C25  double    1.361  0.020  1.361
 7G6  C24  C18  single    1.478  0.020  1.478
 7G6  C19  C18  aromatic  1.395  0.020  1.395
 7G6  C19  C20  aromatic  1.385  0.020  1.385
 7G6  C18  C17  aromatic  1.402  0.020  1.402
 7G6  C20  C21  aromatic  1.385  0.020  1.385
 7G6  C17  C22  single    1.502  0.020  1.502
 7G6  C17  C11  aromatic  1.393  0.020  1.393
 7G6  C22  O23  single    1.413  0.020  1.413
 7G6  C21  C11  aromatic  1.385  0.020  1.385
 7G6  C11  N9   single    1.431  0.020  1.431
 7G6  C8   N9   single    1.372  0.020  1.372
 7G6  C8   C7   double    1.342  0.020  1.342
 7G6  N9   C10  single    1.386  0.020  1.386
 7G6  C7   C6   single    1.431  0.020  1.431
 7G6  C10  O12  double    1.220  0.020  1.220
 7G6  C10  C5   single    1.461  0.020  1.461
 7G6  C6   C5   aromatic  1.411  0.020  1.411
 7G6  C6   C3   aromatic  1.399  0.020  1.399
 7G6  C5   C4   aromatic  1.402  0.020  1.402
 7G6  C3   C2   aromatic  1.383  0.020  1.383
 7G6  C4   F14  single    1.334  0.020  1.334
 7G6  C4   C1   aromatic  1.370  0.020  1.370
 7G6  C2   C1   aromatic  1.403  0.020  1.403
 7G6  C2   C13  single    1.477  0.020  1.477
 7G6  C13  C15  single    1.507  0.020  1.507
 7G6  C13  C16  single    1.508  0.020  1.508
 7G6  C15  C16  single    1.488  0.020  1.488
 7G6  C1   H1   single    0.930  0.020  1.080
 7G6  C3   H2   single    0.930  0.020  1.080
 7G6  C7   H3   single    0.930  0.020  1.080
 7G6  C8   H4   single    0.930  0.020  1.080
 7G6  C13  H5   single    0.970  0.020  1.090
 7G6  C15  H6   single    0.970  0.020  1.090
 7G6  C15  H7   single    0.970  0.020  1.090
 7G6  C16  H8   single    0.970  0.020  1.090
 7G6  C16  H9   single    0.970  0.020  1.090
 7G6  C19  H10  single    0.930  0.020  1.080
 7G6  C20  H11  single    0.930  0.020  1.080
 7G6  C21  H12  single    0.930  0.020  1.080
 7G6  C22  H13  single    0.970  0.020  1.090
 7G6  C22  H14  single    0.970  0.020  1.090
 7G6  C33  H15  single    0.930  0.020  1.080
 7G6  C35  H16  single    0.930  0.020  1.080
 7G6  O23  H17  single    0.850  0.020  0.980
 7G6  C25  H18  single    0.930  0.020  1.080
 7G6  C29  H19  single    0.930  0.020  1.080
 7G6  N30  H20  single    0.860  0.020  1.020
 7G6  C36  H21  single    0.930  0.020  1.080
 7G6  C38  H22  single    0.970  0.020  1.090
 7G6  C38  H23  single    0.970  0.020  1.090
 7G6  C39  H24  single    0.970  0.020  1.090
 7G6  C39  H25  single    0.970  0.020  1.090
 7G6  C41  H27  single    0.970  0.020  1.090
 7G6  C41  H28  single    0.970  0.020  1.090
 7G6  C42  H29  single    0.970  0.020  1.090
 7G6  C42  H30  single    0.970  0.020  1.090
 7G6  C43  H31  single    0.970  0.020  1.090
 7G6  C43  H32  single    0.970  0.020  1.090
 7G6  C43  H33  single    0.970  0.020  1.090
 7G6  C44  H34  single    0.970  0.020  1.090
 7G6  C44  H35  single    0.970  0.020  1.090
 7G6  C44  H36  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
 7G6  H1   C1   C4   118.75  3.000
 7G6  H1   C1   C2   121.31  3.000
 7G6  C4   C1   C2   119.94  3.000
 7G6  C13  C2   C3   119.82  3.000
 7G6  C13  C2   C1   121.58  3.000
 7G6  C3   C2   C1   118.60  3.000
 7G6  H2   C3   C6   118.67  3.000
 7G6  H2   C3   C2   119.84  3.000
 7G6  C6   C3   C2   121.49  3.000
 7G6  H3   C7   C6   120.42  3.000
 7G6  H3   C7   C8   119.97  3.000
 7G6  C6   C7   C8   119.62  3.000
 7G6  H4   C8   N9   115.48  3.000
 7G6  H4   C8   C7   122.67  3.000
 7G6  N9   C8   C7   121.84  3.000
 7G6  O12  C10  N9   119.67  3.000
 7G6  O12  C10  C5   125.42  3.000
 7G6  N9   C10  C5   114.91  3.000
 7G6  C17  C11  N9   119.82  3.000
 7G6  N9   C11  C21  118.12  3.000
 7G6  C17  C11  C21  122.06  3.000
 7G6  H5   C13  C16  115.72  3.000
 7G6  H5   C13  C15  115.77  3.000
 7G6  C16  C13  C15   59.14  3.000
 7G6  H5   C13  C2   113.77  3.000
 7G6  C16  C13  C2   120.58  3.000
 7G6  C15  C13  C2   121.34  3.000
 7G6  H7   C15  H6   114.19  3.000
 7G6  H7   C15  C16  118.46  3.000
 7G6  H6   C15  C16  118.58  3.000
 7G6  H7   C15  C13  117.92  3.000
 7G6  H6   C15  C13  116.96  3.000
 7G6  C16  C15  C13   60.48  3.000
 7G6  H9   C16  H8   114.39  3.000
 7G6  H9   C16  C15  118.77  3.000
 7G6  H8   C16  C15  118.18  3.000
 7G6  H9   C16  C13  117.24  3.000
 7G6  H8   C16  C13  117.43  3.000
 7G6  C15  C16  C13   60.39  3.000
 7G6  H10  C19  C18  119.22  3.000
 7G6  H10  C19  C20  119.57  3.000
 7G6  C18  C19  C20  121.19  3.000
 7G6  H11  C20  C21  120.14  3.000
 7G6  H11  C20  C19  120.15  3.000
 7G6  C21  C20  C19  119.70  3.000
 7G6  H12  C21  C20  120.77  3.000
 7G6  H12  C21  C11  119.94  3.000
 7G6  C20  C21  C11  119.29  3.000
 7G6  C29  C24  C25  117.28  3.000
 7G6  C25  C24  C18  120.18  3.000
 7G6  C29  C24  C18  122.52  3.000
 7G6  C44  N26  C25  119.66  3.000
 7G6  C25  N26  C27  123.40  3.000
 7G6  C44  N26  C27  116.88  3.000
 7G6  O45  C27  C28  124.49  3.000
 7G6  O45  C27  N26  120.57  3.000
 7G6  C28  C27  N26  114.94  3.000
 7G6  C36  C31  N32  121.44  3.000
 7G6  C36  C31  N30  122.38  3.000
 7G6  N32  C31  N30  116.15  3.000
 7G6  H15  C33  N32  115.00  3.000
 7G6  H15  C33  C34  120.85  3.000
 7G6  N32  C33  C34  124.15  3.000
 7G6  N37  C34  C35  120.43  3.000
 7G6  C35  C34  C33  115.68  3.000
 7G6  N37  C34  C33  123.88  3.000
 7G6  H16  C35  C36  119.04  3.000
 7G6  H16  C35  C34  120.23  3.000
 7G6  C36  C35  C34  120.73  3.000
 7G6  F14  C4   C5   119.87  3.000
 7G6  F14  C4   C1   117.22  3.000
 7G6  C5   C4   C1   122.91  3.000
 7G6  C6   C5   C4   116.82  3.000
 7G6  C4   C5   C10  122.08  3.000
 7G6  C6   C5   C10  121.09  3.000
 7G6  C5   C6   C7   118.69  3.000
 7G6  C5   C6   C3   120.25  3.000
 7G6  C7   C6   C3   121.06  3.000
 7G6  C11  N9   C10  117.66  3.000
 7G6  C10  N9   C8   123.84  3.000
 7G6  C11  N9   C8   118.46  3.000
 7G6  C18  C17  C22  122.01  3.000
 7G6  C22  C17  C11  119.72  3.000
 7G6  C18  C17  C11  118.27  3.000
 7G6  C17  C18  C24  122.09  3.000
 7G6  C17  C18  C19  119.46  3.000
 7G6  C24  C18  C19  118.44  3.000
 7G6  H17  O23  C22  107.93  3.000
 7G6  H18  C25  N26  115.86  3.000
 7G6  H18  C25  C24  121.94  3.000
 7G6  N26  C25  C24  122.19  3.000
 7G6  N30  C28  C29  121.50  3.000
 7G6  C29  C28  C27  120.76  3.000
 7G6  N30  C28  C27  117.54  3.000
 7G6  H19  C29  C28  119.13  3.000
 7G6  H19  C29  C24  119.56  3.000
 7G6  C28  C29  C24  121.31  3.000
 7G6  H20  N30  C28  118.14  3.000
 7G6  H20  N30  C31  116.09  3.000
 7G6  C28  N30  C31  125.58  3.000
 7G6  C33  N32  C31  119.39  3.000
 7G6  H21  C36  C35  120.02  3.000
 7G6  H21  C36  C31  121.42  3.000
 7G6  C35  C36  C31  118.56  3.000
 7G6  C42  N37  C38  111.21  3.000
 7G6  C38  N37  C34  117.25  3.000
 7G6  C42  N37  C34  115.95  3.000
 7G6  H23  C38  H22  107.41  3.000
 7G6  H23  C38  C39  108.63  3.000
 7G6  H22  C38  C39  109.16  3.000
 7G6  H23  C38  N37  109.48  3.000
 7G6  H22  C38  N37  112.09  3.000
 7G6  C39  C38  N37  109.97  3.000
 7G6  H25  C39  H24  107.17  3.000
 7G6  H25  C39  N40  111.72  3.000
 7G6  H24  C39  N40  109.14  3.000
 7G6  H25  C39  C38  109.00  3.000
 7G6  H24  C39  C38  108.75  3.000
 7G6  N40  C39  C38  110.96  3.000
 7G6  C43  N40  C41  111.51  3.000
 7G6  C41  N40  C39  110.07  3.000
 7G6  C43  N40  C39  111.67  3.000
 7G6  H28  C41  H27  107.17  3.000
 7G6  H28  C41  C42  109.09  3.000
 7G6  H27  C41  C42  108.83  3.000
 7G6  H28  C41  N40  111.67  3.000
 7G6  H27  C41  N40  109.21  3.000
 7G6  C42  C41  N40  110.76  3.000
 7G6  H30  C42  H29  107.38  3.000
 7G6  H30  C42  C41  109.52  3.000
 7G6  H29  C42  C41  108.67  3.000
 7G6  H30  C42  N37  110.89  3.000
 7G6  H29  C42  N37  109.99  3.000
 7G6  C41  C42  N37  110.32  3.000
 7G6  H33  C43  H32  107.83  3.000
 7G6  H33  C43  H31  107.78  3.000
 7G6  H32  C43  H31  107.77  3.000
 7G6  H33  C43  N40  110.15  3.000
 7G6  H32  C43  N40  110.05  3.000
 7G6  H31  C43  N40  113.08  3.000
 7G6  H36  C44  H35  108.92  3.000
 7G6  H36  C44  H34  108.96  3.000
 7G6  H35  C44  H34  108.83  3.000
 7G6  H36  C44  N26  108.94  3.000
 7G6  H35  C44  N26  110.71  3.000
 7G6  H34  C44  N26  110.45  3.000
 7G6  H14  C22  H13  106.33  3.000
 7G6  H14  C22  O23  111.28  3.000
 7G6  H13  C22  O23  111.67  3.000
 7G6  H14  C22  C17  109.63  3.000
 7G6  H13  C22  C17  109.67  3.000
 7G6  O23  C22  C17  108.23  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
 7G6  CONST_01  C6   C5   C4   C1      0.00   0.0  0
 7G6  CONST_02  C6   C3   C2   C1      0.00   0.0  0
 7G6  CONST_03  C5   C6   C3   C2      0.00   0.0  0
 7G6  CONST_04  C5   C4   C1   C2      0.00   0.0  0
 7G6  CONST_05  C4   C5   C6   C3      0.00   0.0  0
 7G6  CONST_06  C4   C1   C2   C3      0.00   0.0  0
 7G6  CONST_07  C19  C18  C17  C11     0.00   0.0  0
 7G6  CONST_08  C19  C20  C21  C11     0.00   0.0  0
 7G6  CONST_09  C17  C18  C19  C20     0.00   0.0  0
 7G6  CONST_10  C17  C11  C21  C20     0.00   0.0  0
 7G6  CONST_11  C18  C19  C20  C21     0.00   0.0  0
 7G6  CONST_12  C18  C17  C11  C21     0.00   0.0  0
 7G6  CONST_13  C34  C33  N32  C31     0.00   0.0  0
 7G6  CONST_14  C34  C35  C36  C31     0.00   0.0  0
 7G6  CONST_15  C36  C35  C34  C33     0.00   0.0  0
 7G6  CONST_16  C36  C31  N32  C33     0.00   0.0  0
 7G6  CONST_17  N32  C33  C34  C35     0.00   0.0  0
 7G6  CONST_18  N32  C31  C36  C35     0.00   0.0  0
 7G6  CONST_19  C24  C18  C17  C11   180.00   0.0  0
 7G6  CONST_20  C6   C3   C2   C13   180.00   0.0  0
 7G6  CONST_21  C4   C1   C2   C13   180.00   0.0  0
 7G6  CONST_22  C24  C18  C19  C20   180.00   0.0  0
 7G6  CONST_23  N9   C11  C21  C20   180.00   0.0  0
 7G6  CONST_24  C18  C17  C11  N9    180.00   0.0  0
 7G6  CONST_25  N37  C34  C33  N32   180.00   0.0  0
 7G6  CONST_26  N37  C34  C35  C36   180.00   0.0  0
 7G6  CONST_27  C5   C10  N9   C8      0.00   0.0  0
 7G6  CONST_28  C5   C10  N9   C11   180.00   0.0  0
 7G6  CONST_29  C28  C27  N26  C25     0.00   0.0  0
 7G6  CONST_30  F14  C4   C1   C2    180.00   0.0  0
 7G6  CONST_31  F14  C4   C5   C10     0.00   0.0  0
 7G6  CONST_32  C22  C17  C18  C19   180.00   0.0  0
 7G6  CONST_33  C22  C17  C11  C21   180.00   0.0  0
 7G6  CONST_34  C24  C18  C17  C22     0.00   0.0  0
 7G6  CONST_35  N9   C11  C17  C22     0.00   0.0  0
 7G6  CONST_36  N30  C31  N32  C33   180.00   0.0  0
 7G6  CONST_37  N30  C31  C36  C35   180.00   0.0  0
 7G6  CONST_38  F14  C4   C5   C6    180.00   0.0  0
 7G6  CONST_41  N32  C31  N30  C28   180.00   0.0  0
 7G6  CONST_42  C36  C31  N30  C28     0.00   0.0  0
 7G6  CONST_43  O12  C10  N9   C8    180.00   0.0  0
 7G6  CONST_44  O12  C10  N9   C11     0.00   0.0  0
 7G6  CONST_45  O45  C27  N26  C25   180.00   0.0  0
 7G6  CONST_46  C44  N26  C27  C28   180.00   0.0  0
 7G6  CONST_47  H2   C3   C2   C1    180.00   0.0  0
 7G6  CONST_48  H1   C1   C2   C3    180.00   0.0  0
 7G6  CONST_49  H11  C20  C21  C11   180.00   0.0  0
 7G6  CONST_50  H12  C21  C20  C19   180.00   0.0  0
 7G6  CONST_51  H10  C19  C20  C21   180.00   0.0  0
 7G6  CONST_52  H15  C33  N32  C31   180.00   0.0  0
 7G6  CONST_53  H16  C35  C36  C31   180.00   0.0  0
 7G6  CONST_54  H21  C36  C35  C34   180.00   0.0  0
 7G6  CONST_55  O45  C27  N26  C44     0.00   0.0  0
 7G6  Var_01    C15  C13  C2   C1    -33.77  30.0  2
 7G6  Var_02    C16  C15  C13  C2    109.27  30.0  1
 7G6  Var_03    C17  C11  N9   C8    -86.47  30.0  2
 7G6  Var_04    C29  C24  C18  C19  -124.28  30.0  2
 7G6  Var_05    C42  N37  C34  C33  -124.35  30.0  2
 7G6  Var_06    C41  C42  N37  C34  -166.09  30.0  1
 7G6  Var_07    C39  C38  N37  C34   166.65  30.0  1
 7G6  Var_08    N40  C41  C42  N37   -56.92  30.0  1
 7G6  Var_09    N40  C39  C38  N37    57.49  30.0  1
 7G6  Var_10    C41  N40  C39  C38   -58.13  30.0  1
 7G6  Var_11    C42  C41  N40  C39    57.77  30.0  1
 7G6  Var_12    O23  C22  C17  C11    81.64  30.0  2
 7G6  Var_13    H34  C44  N26  C27   -59.01  30.0  3
 7G6  Var_14    H31  C43  N40  C39    62.26  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
 7G6  chir_01  C13  C2  C15  C16  both

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
 7G6  plan-1  C11  0.020
 7G6  plan-1  C19  0.020
 7G6  plan-1  C20  0.020
 7G6  plan-1  C21  0.020
 7G6  plan-1  C24  0.020
 7G6  plan-1  N9   0.020
 7G6  plan-1  C17  0.020
 7G6  plan-1  C18  0.020
 7G6  plan-1  H10  0.020
 7G6  plan-1  H11  0.020
 7G6  plan-1  H12  0.020
 7G6  plan-1  C22  0.020
 7G6  plan-2  C31  0.020
 7G6  plan-2  C28  0.020
 7G6  plan-2  N30  0.020
 7G6  plan-2  H20  0.020
 7G6  plan-3  C31  0.020
 7G6  plan-3  C33  0.020
 7G6  plan-3  C34  0.020
 7G6  plan-3  C35  0.020
 7G6  plan-3  N30  0.020
 7G6  plan-3  N32  0.020
 7G6  plan-3  C36  0.020
 7G6  plan-3  N37  0.020
 7G6  plan-3  H15  0.020
 7G6  plan-3  H16  0.020
 7G6  plan-3  H21  0.020
 7G6  plan-4  C24  0.020
 7G6  plan-4  N26  0.020
 7G6  plan-4  C27  0.020
 7G6  plan-4  C18  0.020
 7G6  plan-4  C25  0.020
 7G6  plan-4  C28  0.020
 7G6  plan-4  C29  0.020
 7G6  plan-4  N30  0.020
 7G6  plan-4  C44  0.020
 7G6  plan-4  O45  0.020
 7G6  plan-4  H18  0.020
 7G6  plan-4  H19  0.020
 7G6  plan-5  C1   0.020
 7G6  plan-5  C2   0.020
 7G6  plan-5  C3   0.020
 7G6  plan-5  C7   0.020
 7G6  plan-5  C8   0.020
 7G6  plan-5  C10  0.020
 7G6  plan-5  C11  0.020
 7G6  plan-5  C13  0.020
 7G6  plan-5  C4   0.020
 7G6  plan-5  C5   0.020
 7G6  plan-5  C6   0.020
 7G6  plan-5  N9   0.020
 7G6  plan-5  O12  0.020
 7G6  plan-5  F14  0.020
 7G6  plan-5  H1   0.020
 7G6  plan-5  H2   0.020
 7G6  plan-5  H3   0.020
 7G6  plan-5  H4   0.020

