# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 09:31:11 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(cc2C(=O)N(CCCCCn3ccc4cnccc34)C=Nc12)c5ccc(F)cc5
#
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
 7JP  7JP  6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one  ligand  56  33  .  2021-08-05  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7JP
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
 7JP  C4   C  CR6   0   0.339   4.1086   2.3152  -1.0704
 7JP  C6   C  CR66  0  -0.050   2.6325   1.0613   0.3804
 7JP  C7   C  CR66  0   0.136   2.8817   2.1990  -0.3866
 7JP  C15  C  CH2   0  -0.434  -3.2207   1.3916   1.2889
 7JP  C17  C  CH2   0  -0.311  -5.6590   0.8094   1.0826
 7JP  C20  C  CR15  0  -0.430  -8.4785   0.4436  -1.1954
 7JP  C21  C  CR56  0   0.458  -7.0109  -0.9227  -0.1086
 7JP  C22  C  CR56  0  -0.038  -8.1058  -0.9210  -0.9996
 7JP  C26  C  CR16  0  -0.375  -6.4169  -2.1230   0.2769
 7JP  C28  C  CR16  0  -0.290   6.6148  -1.2247  -1.1896
 7JP  C1   C  CR16  0  -0.393   3.5821   0.0440   0.4776
 7JP  C2   C  CR6   0   0.108   4.7906   0.1626  -0.1899
 7JP  C3   C  CR16  0  -0.408   5.0439   1.3079  -0.9641
 7JP  O5   O  OH1   0  -0.622   4.3618   3.4043  -1.8056
 7JP  N8   N  N     0  -0.492   1.9878   3.2291  -0.5138
 7JP  C9   C  CR16  0   0.166   0.8779   3.1140   0.1145
 7JP  N10  N  NR6   0  -0.525   0.5207   2.0562   0.8935
 7JP  C11  C  CR6   0   0.593   1.3469   0.9558   1.0658
 7JP  O12  O  O     0  -0.454   1.0019   0.0031   1.7396
 7JP  C14  C  CH2   0  -0.430  -1.8551   1.4114   0.6154
 7JP  C16  C  CH2   0  -0.433  -4.3150   0.8662   0.3685
 7JP  N18  N  NR5   0  -0.524  -6.7395   0.3657   0.2267
 7JP  C19  C  CR15  0  -0.019  -7.6217   1.1829  -0.4368
 7JP  C23  C  CR16  0  -0.134  -8.5652  -2.1544  -1.4625
 7JP  N24  N  N     0  -0.424  -8.0108  -3.2971  -1.1014
 7JP  C25  C  CR16  0  -0.100  -6.9665  -3.2704  -0.2564
 7JP  C27  C  CR6   0   0.076   5.8105  -0.9009  -0.0958
 7JP  C29  C  CR16  0  -0.397   7.5721  -2.2238  -1.1081
 7JP  C30  C  CR6   0   0.519   7.7203  -2.9029   0.0855
 7JP  C31  C  CR16  0  -0.396   6.9452  -2.6143   1.1920
 7JP  C32  C  CR16  0  -0.291   5.9938  -1.6114   1.0918
 7JP  F33  F  F     0  -0.313   8.6459  -3.8705   0.1729
 7JP  H1   H  HCH2  0   0.272  -0.7384   1.5457   2.4665
 7JP  H2   H  HCH2  0   0.271  -1.0713   3.0945   1.7165
 7JP  H3   H  HCH2  0   0.230  -3.1718   0.7748   2.1919
 7JP  H4   H  HCH2  0   0.229  -3.4833   2.4019   1.6194
 7JP  H5   H  HCH2  0   0.259  -5.6063   0.1414   1.9450
 7JP  H6   H  HCH2  0   0.267  -5.9259   1.7952   1.4648
 7JP  H8   H  HCR6  0   0.274  -5.5722  -2.1736   0.9512
 7JP  H9   H  HCR6  0   0.268   6.4868  -0.7066  -2.1315
 7JP  H10  H  HCR6  0   0.260   3.3553  -0.8389   1.0601
 7JP  H11  H  HCR6  0   0.271   5.9930   1.4196  -1.4744
 7JP  H12  H  HOH1  0   0.474   3.5930   3.9930  -1.7510
 7JP  H13  H  HCR6  0   0.299   0.1417   3.9059   0.0448
 7JP  H14  H  HCH2  0   0.233  -1.9144   1.9668  -0.3255
 7JP  H15  H  HCH2  0   0.243  -1.5503   0.3929   0.3619
 7JP  H16  H  HCH2  0   0.236  -4.3996   1.5130  -0.5093
 7JP  H17  H  HCH2  0   0.235  -4.0457  -0.1293   0.0041
 7JP  H18  H  HCR5  0   0.289  -7.5693   2.2524  -0.3029
 7JP  H19  H  HCR6  0   0.255  -9.4085  -2.2078  -2.1441
 7JP  H20  H  HCR6  0   0.255  -6.5451  -4.2338   0.0067
 7JP  H21  H  HCR6  0   0.283   8.1867  -2.4728  -1.9631
 7JP  H22  H  HCR6  0   0.283   7.0854  -3.1547   2.1189
 7JP  H23  H  HCR6  0   0.268   5.4003  -1.3697   1.9641
 7JP  C13  C  CH2   0  -0.315  -0.8064   2.0574   1.5086
 7JP  H7   H  HCR5  0   0.252  -9.2791   0.8257  -1.8079

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
 7JP  F33  C30  single    1.342  0.020  1.342
 7JP  C31  C30  aromatic  1.381  0.020  1.381
 7JP  C31  C32  aromatic  1.386  0.020  1.386
 7JP  C30  C29  aromatic  1.381  0.020  1.381
 7JP  C32  C27  aromatic  1.396  0.020  1.396
 7JP  C29  C28  aromatic  1.386  0.020  1.386
 7JP  C27  C28  aromatic  1.396  0.020  1.396
 7JP  C27  C2   single    1.477  0.020  1.477
 7JP  C2   C1   aromatic  1.386  0.020  1.386
 7JP  C2   C3   aromatic  1.405  0.020  1.405
 7JP  C1   C6   aromatic  1.395  0.020  1.395
 7JP  C3   C4   aromatic  1.379  0.020  1.379
 7JP  C14  C15  single    1.523  0.020  1.523
 7JP  C14  C13  single    1.522  0.020  1.522
 7JP  O12  C11  double    1.217  0.020  1.217
 7JP  C15  C16  single    1.523  0.020  1.523
 7JP  C6   C11  single    1.461  0.020  1.461
 7JP  C6   C7   aromatic  1.395  0.020  1.395
 7JP  C11  N10  single    1.387  0.020  1.387
 7JP  C4   C7   aromatic  1.409  0.020  1.409
 7JP  C4   O5   single    1.338  0.020  1.338
 7JP  C7   N8   single    1.370  0.020  1.370
 7JP  N10  C13  single    1.463  0.020  1.463
 7JP  N10  C9   single    1.361  0.020  1.361
 7JP  C17  C16  single    1.523  0.020  1.523
 7JP  C17  N18  single    1.448  0.020  1.448
 7JP  N8   C9   double    1.281  0.020  1.281
 7JP  C19  N18  aromatic  1.373  0.020  1.373
 7JP  C19  C20  aromatic  1.362  0.020  1.362
 7JP  N18  C21  aromatic  1.359  0.020  1.359
 7JP  C20  C22  aromatic  1.428  0.020  1.428
 7JP  C21  C26  aromatic  1.394  0.020  1.394
 7JP  C21  C22  aromatic  1.412  0.020  1.412
 7JP  C26  C25  aromatic  1.380  0.020  1.380
 7JP  C22  C23  aromatic  1.395  0.020  1.395
 7JP  C25  N24  aromatic  1.344  0.020  1.344
 7JP  C23  N24  aromatic  1.320  0.020  1.320
 7JP  C13  H1   single    0.970  0.020  1.090
 7JP  C13  H2   single    0.970  0.020  1.090
 7JP  C15  H3   single    0.970  0.020  1.090
 7JP  C15  H4   single    0.970  0.020  1.090
 7JP  C17  H5   single    0.970  0.020  1.090
 7JP  C17  H6   single    0.970  0.020  1.090
 7JP  C20  H7   single    0.930  0.020  1.080
 7JP  C26  H8   single    0.930  0.020  1.080
 7JP  C28  H9   single    0.930  0.020  1.080
 7JP  C1   H10  single    0.930  0.020  1.080
 7JP  C3   H11  single    0.930  0.020  1.080
 7JP  O5   H12  single    0.850  0.020  0.980
 7JP  C9   H13  single    0.930  0.020  1.080
 7JP  C14  H14  single    0.970  0.020  1.090
 7JP  C14  H15  single    0.970  0.020  1.090
 7JP  C16  H16  single    0.970  0.020  1.090
 7JP  C16  H17  single    0.970  0.020  1.090
 7JP  C19  H18  single    0.930  0.020  1.080
 7JP  C23  H19  single    0.930  0.020  1.080
 7JP  C25  H20  single    0.930  0.020  1.080
 7JP  C29  H21  single    0.930  0.020  1.080
 7JP  C31  H22  single    0.930  0.020  1.080
 7JP  C32  H23  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
 7JP  O5   C4   C3   120.57  3.000
 7JP  O5   C4   C7   119.89  3.000
 7JP  C3   C4   C7   119.53  3.000
 7JP  C11  C6   C1   120.92  3.000
 7JP  C11  C6   C7   118.31  3.000
 7JP  C1   C6   C7   120.77  3.000
 7JP  N8   C7   C6   123.23  3.000
 7JP  N8   C7   C4   117.45  3.000
 7JP  C6   C7   C4   119.32  3.000
 7JP  H4   C15  H3   106.36  3.000
 7JP  H4   C15  C16  109.17  3.000
 7JP  H3   C15  C16  109.65  3.000
 7JP  H4   C15  C14  109.66  3.000
 7JP  H3   C15  C14  109.40  3.000
 7JP  C16  C15  C14  112.42  3.000
 7JP  H6   C17  H5   106.73  3.000
 7JP  H6   C17  N18  107.55  3.000
 7JP  H5   C17  N18  108.38  3.000
 7JP  H6   C17  C16  110.28  3.000
 7JP  H5   C17  C16  110.51  3.000
 7JP  N18  C17  C16  113.13  3.000
 7JP  H7   C20  C19  126.23  3.000
 7JP  H7   C20  C22  127.62  3.000
 7JP  C19  C20  C22  106.14  3.000
 7JP  N18  C21  C26  131.55  3.000
 7JP  C26  C21  C22  120.42  3.000
 7JP  N18  C21  C22  108.03  3.000
 7JP  C23  C22  C21  117.63  3.000
 7JP  C23  C22  C20  135.50  3.000
 7JP  C21  C22  C20  106.87  3.000
 7JP  H8   C26  C25  120.86  3.000
 7JP  H8   C26  C21  123.06  3.000
 7JP  C25  C26  C21  116.08  3.000
 7JP  H9   C28  C29  118.54  3.000
 7JP  H9   C28  C27  120.18  3.000
 7JP  C29  C28  C27  121.27  3.000
 7JP  H10  C1   C2   120.81  3.000
 7JP  H10  C1   C6   119.33  3.000
 7JP  C2   C1   C6   119.84  3.000
 7JP  C27  C2   C3   119.84  3.000
 7JP  C3   C2   C1   119.50  3.000
 7JP  C27  C2   C1   120.67  3.000
 7JP  H11  C3   C2   120.10  3.000
 7JP  H11  C3   C4   118.86  3.000
 7JP  C2   C3   C4   121.03  3.000
 7JP  H12  O5   C4   108.24  3.000
 7JP  C9   N8   C7   116.90  3.000
 7JP  H13  C9   N10  115.24  3.000
 7JP  H13  C9   N8   119.45  3.000
 7JP  N10  C9   N8   125.31  3.000
 7JP  C11  N10  C9   122.09  3.000
 7JP  C9   N10  C13  118.56  3.000
 7JP  C11  N10  C13  119.27  3.000
 7JP  O12  C11  N10  121.41  3.000
 7JP  N10  C11  C6   114.13  3.000
 7JP  O12  C11  C6   124.46  3.000
 7JP  H15  C14  H14  106.78  3.000
 7JP  H15  C14  C15  109.91  3.000
 7JP  H14  C14  C15  109.78  3.000
 7JP  H15  C14  C13  109.85  3.000
 7JP  H14  C14  C13  109.07  3.000
 7JP  C15  C14  C13  111.35  3.000
 7JP  H17  C16  H16  106.85  3.000
 7JP  H17  C16  C17  109.85  3.000
 7JP  H16  C16  C17  109.28  3.000
 7JP  H17  C16  C15  109.78  3.000
 7JP  H16  C16  C15  109.67  3.000
 7JP  C17  C16  C15  111.32  3.000
 7JP  C19  N18  C21  108.46  3.000
 7JP  C21  N18  C17  125.84  3.000
 7JP  C19  N18  C17  125.63  3.000
 7JP  H18  C19  N18  119.91  3.000
 7JP  H18  C19  C20  129.60  3.000
 7JP  N18  C19  C20  110.49  3.000
 7JP  H19  C23  N24  117.09  3.000
 7JP  H19  C23  C22  120.50  3.000
 7JP  N24  C23  C22  122.41  3.000
 7JP  C25  N24  C23  118.76  3.000
 7JP  H20  C25  N24  115.92  3.000
 7JP  H20  C25  C26  119.38  3.000
 7JP  N24  C25  C26  124.70  3.000
 7JP  C32  C27  C2   120.76  3.000
 7JP  C2   C27  C28  121.01  3.000
 7JP  C32  C27  C28  118.23  3.000
 7JP  H21  C29  C30  120.58  3.000
 7JP  H21  C29  C28  120.78  3.000
 7JP  C30  C29  C28  118.64  3.000
 7JP  F33  C30  C31  119.05  3.000
 7JP  C31  C30  C29  121.95  3.000
 7JP  F33  C30  C29  119.00  3.000
 7JP  H22  C31  C32  120.81  3.000
 7JP  H22  C31  C30  120.60  3.000
 7JP  C32  C31  C30  118.59  3.000
 7JP  H23  C32  C31  118.67  3.000
 7JP  H23  C32  C27  120.00  3.000
 7JP  C31  C32  C27  121.32  3.000
 7JP  H2   C13  H1   107.13  3.000
 7JP  H2   C13  C14  110.38  3.000
 7JP  H1   C13  C14  111.11  3.000
 7JP  H2   C13  N10  107.54  3.000
 7JP  H1   C13  N10  108.25  3.000
 7JP  C14  C13  N10  112.22  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
 7JP  CONST_01  C27  C2   C3   C4   180.00   0.0  0
 7JP  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 7JP  CONST_03  C1   C6   C7   C4     0.00   0.0  0
 7JP  CONST_04  C27  C2   C1   C6   180.00   0.0  0
 7JP  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 7JP  CONST_06  C3   C4   C7   C6     0.00   0.0  0
 7JP  CONST_07  C2   C1   C6   C7     0.00   0.0  0
 7JP  CONST_08  C2   C3   C4   C7     0.00   0.0  0
 7JP  CONST_09  C21  N18  C19  C20    0.00   0.0  0
 7JP  CONST_10  N18  C21  C22  C20    0.00   0.0  0
 7JP  CONST_11  C26  C21  C22  C20  180.00   0.0  0
 7JP  CONST_12  N24  C23  C22  C20  180.00   0.0  0
 7JP  CONST_13  N24  C25  C26  C21    0.00   0.0  0
 7JP  CONST_14  C19  C20  C22  C21    0.00   0.0  0
 7JP  CONST_15  N24  C23  C22  C21    0.00   0.0  0
 7JP  CONST_16  N18  C19  C20  C22    0.00   0.0  0
 7JP  CONST_17  C19  N18  C21  C22    0.00   0.0  0
 7JP  CONST_18  C25  C26  C21  C22    0.00   0.0  0
 7JP  CONST_19  C25  N24  C23  C22    0.00   0.0  0
 7JP  CONST_20  C19  N18  C21  C26  180.00   0.0  0
 7JP  CONST_21  C23  C22  C21  C26    0.00   0.0  0
 7JP  CONST_22  C23  N24  C25  C26    0.00   0.0  0
 7JP  CONST_23  C31  C30  C29  C28    0.00   0.0  0
 7JP  CONST_24  C31  C32  C27  C28    0.00   0.0  0
 7JP  CONST_28  C31  C32  C27  C2   180.00   0.0  0
 7JP  CONST_29  C29  C28  C27  C2   180.00   0.0  0
 7JP  CONST_31  C25  C26  C21  N18  180.00   0.0  0
 7JP  CONST_32  C23  C22  C21  N18  180.00   0.0  0
 7JP  CONST_33  C23  C22  C20  C19  180.00   0.0  0
 7JP  CONST_34  C30  C31  C32  C27    0.00   0.0  0
 7JP  CONST_35  C30  C29  C28  C27    0.00   0.0  0
 7JP  CONST_36  C32  C31  C30  C29    0.00   0.0  0
 7JP  CONST_37  C32  C27  C28  C29    0.00   0.0  0
 7JP  CONST_38  C9   N10  C11  C6     0.00   0.0  0
 7JP  CONST_39  N10  C9   N8   C7     0.00   0.0  0
 7JP  CONST_40  C11  N10  C9   N8     0.00   0.0  0
 7JP  CONST_41  O5   C4   C7   C6   180.00   0.0  0
 7JP  CONST_42  C20  C19  N18  C17  180.00   0.0  0
 7JP  CONST_43  C26  C21  N18  C17    0.00   0.0  0
 7JP  CONST_44  C22  C21  N18  C17  180.00   0.0  0
 7JP  CONST_45  F33  C30  C29  C28  180.00   0.0  0
 7JP  CONST_46  O5   C4   C3   C2   180.00   0.0  0
 7JP  CONST_47  N8   C7   C4   O5     0.00   0.0  0
 7JP  CONST_48  F33  C30  C31  C32  180.00   0.0  0
 7JP  CONST_49  C13  N10  C11  C6   180.00   0.0  0
 7JP  CONST_50  N8   C9   N10  C13  180.00   0.0  0
 7JP  CONST_51  O12  C11  N10  C9   180.00   0.0  0
 7JP  CONST_52  H10  C1   C6   C7   180.00   0.0  0
 7JP  CONST_53  H11  C3   C4   C7   180.00   0.0  0
 7JP  CONST_54  H19  C23  C22  C20    0.00   0.0  0
 7JP  CONST_55  H18  C19  N18  C21  180.00   0.0  0
 7JP  CONST_56  H20  C25  C26  C21  180.00   0.0  0
 7JP  CONST_57  H7   C20  C22  C21  180.00   0.0  0
 7JP  CONST_58  H8   C26  C21  C22  180.00   0.0  0
 7JP  CONST_59  H23  C32  C27  C28  180.00   0.0  0
 7JP  CONST_60  H9   C28  C27  C2     0.00   0.0  0
 7JP  CONST_61  H22  C31  C32  C27  180.00   0.0  0
 7JP  CONST_62  H21  C29  C28  C27  180.00   0.0  0
 7JP  CONST_63  H13  C9   N8   C7   180.00   0.0  0
 7JP  CONST_64  O12  C11  N10  C13    0.00   0.0  0
 7JP  Var_01    C16  C17  N18  C21   79.64  30.0  1
 7JP  Var_02    C14  C13  N10  C9    89.58  30.0  3
 7JP  Var_03    N10  C13  C14  C15  178.56  30.0  3
 7JP  Var_04    N18  C17  C16  C15  177.66  30.0  1
 7JP  Var_05    C16  C15  C14  C13  174.78  30.0  3
 7JP  Var_06    C14  C15  C16  C17  177.93  30.0  1

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
 7JP  plan-1  C28  0.020
 7JP  plan-1  C2   0.020
 7JP  plan-1  C27  0.020
 7JP  plan-1  C29  0.020
 7JP  plan-1  C30  0.020
 7JP  plan-1  C31  0.020
 7JP  plan-1  C32  0.020
 7JP  plan-1  F33  0.020
 7JP  plan-1  H9   0.020
 7JP  plan-1  H21  0.020
 7JP  plan-1  H22  0.020
 7JP  plan-1  H23  0.020
 7JP  plan-2  C17  0.020
 7JP  plan-2  C20  0.020
 7JP  plan-2  C21  0.020
 7JP  plan-2  C22  0.020
 7JP  plan-2  C26  0.020
 7JP  plan-2  N18  0.020
 7JP  plan-2  C19  0.020
 7JP  plan-2  C23  0.020
 7JP  plan-2  N24  0.020
 7JP  plan-2  C25  0.020
 7JP  plan-2  H8   0.020
 7JP  plan-2  H18  0.020
 7JP  plan-2  H19  0.020
 7JP  plan-2  H20  0.020
 7JP  plan-2  H7   0.020
 7JP  plan-3  C4   0.020
 7JP  plan-3  C6   0.020
 7JP  plan-3  C7   0.020
 7JP  plan-3  C1   0.020
 7JP  plan-3  C2   0.020
 7JP  plan-3  C3   0.020
 7JP  plan-3  O5   0.020
 7JP  plan-3  N8   0.020
 7JP  plan-3  C9   0.020
 7JP  plan-3  N10  0.020
 7JP  plan-3  C11  0.020
 7JP  plan-3  O12  0.020
 7JP  plan-3  C27  0.020
 7JP  plan-3  H10  0.020
 7JP  plan-3  H11  0.020
 7JP  plan-3  H13  0.020
 7JP  plan-3  C13  0.020

