# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 17:13:12 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1c[nH]c2ccc(cc12)N3CCCc4cc(c5cnn(C)c5)c(cc34)C(F)F
#
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
 C3J  C3J  5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide  ligand  55  32  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_C3J
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
 C3J  C14  C  CR16  0  -0.298  -3.3311  -0.4977   3.0545
 C3J  C5   C  CR5   0  -0.173  -4.6423   0.6597  -0.1153
 C3J  C6   C  CR15  0  -0.027  -5.5581   1.1564   0.7816
 C3J  C11  C  CR16  0  -0.387  -2.5065  -0.7743   0.3565
 C3J  C9   C  CR56  0   0.350  -4.0560   0.0690   2.0098
 C3J  C10  C  CR56  0   0.086  -3.6657  -0.0537   0.6602
 C3J  C12  C  CR6   0   0.251  -1.7759  -1.3326   1.3899
 C3J  C13  C  CR16  0  -0.299  -2.1864  -1.1944   2.7269
 C3J  N2   N  NH1   0  -0.649  -5.4930   1.6895  -2.1081
 C3J  C3   C  C     0   0.482  -4.6553   0.7794  -1.5789
 C3J  C1   C  CH3   0  -0.513  -5.6159   1.8814  -3.5330
 C3J  C16  C  CH2   0  -0.283  -0.8005  -3.5159   0.9312
 C3J  C17  C  CH2   0  -0.476   0.5174  -4.2593   1.0164
 C3J  C18  C  CH2   0  -0.487   1.4772  -3.7105  -0.0269
 C3J  C19  C  CR6   0   0.052   1.5876  -2.2153   0.0877
 C3J  C20  C  CR6   0   0.364   0.5324  -1.4655   0.6452
 C3J  C21  C  CR16  0  -0.371   0.6938  -0.0801   0.7512
 C3J  C22  C  CR6   0  -0.109   1.8412   0.5574   0.3000
 C3J  C23  C  CR6   0   0.102   2.8790  -0.1713  -0.2887
 C3J  C24  C  CR16  0  -0.396   2.7184  -1.5561  -0.3580
 C3J  C25  C  CR5   0  -0.204   4.1048   0.4358  -0.8169
 C3J  C26  C  CR15  0  -0.100   4.2716   1.5564  -1.6570
 C3J  C29  C  CR15  0   0.017   5.3962  -0.0282  -0.6464
 C3J  C31  C  CH1   0   0.481   1.9525   2.0405   0.4536
 C3J  F32  F  F     0  -0.352   1.3752   2.6752  -0.6164
 C3J  F33  F  F     0  -0.342   1.2700   2.4762   1.5490
 C3J  N15  N  NT    0  -0.610  -0.6064  -2.0860   1.1111
 C3J  N27  N  N     0  -0.282   5.5411   1.7532  -1.9606
 C3J  N28  N  NR5   0  -0.263   6.2065   0.7867  -1.3395
 C3J  N7   N  NR15  0  -0.680  -5.2071   0.8076   2.0393
 C3J  O4   O  O     0  -0.504  -3.9392   0.0735  -2.2848
 C3J  H1   H  HCR6  0   0.267  -3.6472  -0.3907   4.0839
 C3J  H2   H  HCR5  0   0.298  -6.4576   1.7279   0.6137
 C3J  H3   H  HCR6  0   0.254  -2.1772  -0.8960  -0.6661
 C3J  H4   H  HCR6  0   0.257  -1.5863  -1.6451   3.5072
 C3J  H5   H  HNH1  0   0.403  -5.9861   2.3259  -1.5064
 C3J  H6   H  HCH3  0   0.248  -6.3747   2.6379  -3.7122
 C3J  H7   H  HCH3  0   0.234  -4.6818   2.2197  -3.9846
 C3J  H8   H  HCH3  0   0.237  -5.9237   0.9644  -4.0361
 C3J  H9   H  HCH2  0   0.226  -1.2783  -3.7270  -0.0348
 C3J  H10  H  HCH2  0   0.253  -1.4852  -3.8635   1.7063
 C3J  H11  H  HCH2  0   0.237   0.9401  -4.1517   2.0186
 C3J  H12  H  HCH2  0   0.249   0.3388  -5.3226   0.8519
 C3J  H13  H  HCH2  0   0.254   2.4644  -4.1651   0.0732
 C3J  H14  H  HCH2  0   0.248   1.1139  -3.9775  -1.0246
 C3J  H15  H  HCR6  0   0.268  -0.0901   0.5028   1.2148
 C3J  H16  H  HCR6  0   0.241   3.5113  -2.1471  -0.8037
 C3J  H17  H  HCR5  0   0.254   3.5120   2.2075  -2.0624
 C3J  H18  H  HCR5  0   0.290   5.7772  -0.8641  -0.0812
 C3J  H19  H  HCH3  0   0.261   7.9212   0.5207  -2.5020
 C3J  H20  H  HCH3  0   0.261   8.1090   1.6171  -1.1196
 C3J  H21  H  HCH3  0   0.258   7.9977  -0.1295  -0.8583
 C3J  H22  H  HCH1  0   0.207   2.9820   2.3904   0.5382
 C3J  H23  H  HNR5  0   0.420  -5.7351   1.0373   2.8657
 C3J  C30  C  CH3   0  -0.506   7.6415   0.6975  -1.4652

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
 C3J  C17  C16  single    1.516  0.020  1.516
 C3J  C17  C18  single    1.520  0.020  1.520
 C3J  C16  N15  single    1.454  0.020  1.454
 C3J  C18  C19  single    1.504  0.020  1.504
 C3J  N15  C12  single    1.419  0.020  1.419
 C3J  N15  C20  single    1.378  0.020  1.378
 C3J  C12  C13  aromatic  1.405  0.020  1.405
 C3J  C12  C11  aromatic  1.383  0.020  1.383
 C3J  C13  C14  aromatic  1.380  0.020  1.380
 C3J  C14  C9   aromatic  1.392  0.020  1.392
 C3J  C11  C10  aromatic  1.398  0.020  1.398
 C3J  C9   C10  aromatic  1.410  0.020  1.410
 C3J  C9   N7   aromatic  1.368  0.020  1.368
 C3J  C10  C5   aromatic  1.437  0.020  1.437
 C3J  N7   C6   aromatic  1.352  0.020  1.352
 C3J  C5   C6   aromatic  1.375  0.020  1.375
 C3J  C5   C3   single    1.469  0.020  1.469
 C3J  C3   N2   single    1.345  0.020  1.345
 C3J  C3   O4   double    1.229  0.020  1.229
 C3J  N2   C1   single    1.443  0.020  1.443
 C3J  C19  C20  aromatic  1.409  0.020  1.409
 C3J  C19  C24  aromatic  1.383  0.020  1.383
 C3J  C20  C21  aromatic  1.399  0.020  1.399
 C3J  C24  C23  aromatic  1.396  0.020  1.396
 C3J  C21  C22  aromatic  1.388  0.020  1.388
 C3J  C23  C22  aromatic  1.398  0.020  1.398
 C3J  C23  C25  single    1.466  0.020  1.466
 C3J  C22  C31  single    1.495  0.020  1.495
 C3J  C29  C25  aromatic  1.383  0.020  1.383
 C3J  C29  N28  aromatic  1.342  0.020  1.342
 C3J  C25  C26  aromatic  1.410  0.020  1.410
 C3J  F33  C31  single    1.362  0.020  1.362
 C3J  C31  F32  single    1.372  0.020  1.372
 C3J  N28  C30  single    1.443  0.020  1.443
 C3J  N28  N27  aromatic  1.328  0.020  1.328
 C3J  C26  N27  aromatic  1.320  0.020  1.320
 C3J  C14  H1   single    0.930  0.020  1.080
 C3J  C6   H2   single    0.930  0.020  1.080
 C3J  C11  H3   single    0.930  0.020  1.080
 C3J  C13  H4   single    0.930  0.020  1.080
 C3J  N2   H5   single    0.860  0.020  1.020
 C3J  C1   H6   single    0.970  0.020  1.090
 C3J  C1   H7   single    0.970  0.020  1.090
 C3J  C1   H8   single    0.970  0.020  1.090
 C3J  C16  H9   single    0.970  0.020  1.090
 C3J  C16  H10  single    0.970  0.020  1.090
 C3J  C17  H11  single    0.970  0.020  1.090
 C3J  C17  H12  single    0.970  0.020  1.090
 C3J  C18  H13  single    0.970  0.020  1.090
 C3J  C18  H14  single    0.970  0.020  1.090
 C3J  C21  H15  single    0.930  0.020  1.080
 C3J  C24  H16  single    0.930  0.020  1.080
 C3J  C26  H17  single    0.930  0.020  1.080
 C3J  C29  H18  single    0.930  0.020  1.080
 C3J  C30  H19  single    0.970  0.020  1.090
 C3J  C30  H20  single    0.970  0.020  1.090
 C3J  C30  H21  single    0.970  0.020  1.090
 C3J  C31  H22  single    0.970  0.020  1.090
 C3J  N7   H23  single    0.860  0.020  1.020

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
 C3J  H1   C14  C13  121.21  3.000
 C3J  H1   C14  C9   121.44  3.000
 C3J  C13  C14  C9   117.35  3.000
 C3J  C3   C5   C10  125.76  3.000
 C3J  C3   C5   C6   127.95  3.000
 C3J  C10  C5   C6   106.26  3.000
 C3J  H2   C6   N7   119.87  3.000
 C3J  H2   C6   C5   130.18  3.000
 C3J  N7   C6   C5   109.93  3.000
 C3J  H3   C11  C12  120.02  3.000
 C3J  H3   C11  C10  121.06  3.000
 C3J  C12  C11  C10  118.92  3.000
 C3J  N7   C9   C10  107.49  3.000
 C3J  N7   C9   C14  129.92  3.000
 C3J  C10  C9   C14  122.59  3.000
 C3J  C9   C10  C11  118.82  3.000
 C3J  C9   C10  C5   106.57  3.000
 C3J  C11  C10  C5   134.60  3.000
 C3J  N15  C12  C13  118.68  3.000
 C3J  C13  C12  C11  121.11  3.000
 C3J  N15  C12  C11  120.19  3.000
 C3J  H4   C13  C12  118.87  3.000
 C3J  H4   C13  C14  119.93  3.000
 C3J  C12  C13  C14  121.20  3.000
 C3J  H5   N2   C1   117.72  3.000
 C3J  H5   N2   C3   119.88  3.000
 C3J  C1   N2   C3   122.10  3.000
 C3J  O4   C3   N2   121.71  3.000
 C3J  O4   C3   C5   121.37  3.000
 C3J  N2   C3   C5   116.92  3.000
 C3J  H8   C1   H7   108.14  3.000
 C3J  H8   C1   H6   108.20  3.000
 C3J  H7   C1   H6   108.28  3.000
 C3J  H8   C1   N2   111.58  3.000
 C3J  H7   C1   N2   112.14  3.000
 C3J  H6   C1   N2   108.36  3.000
 C3J  H10  C16  H9   106.89  3.000
 C3J  H10  C16  N15  108.01  3.000
 C3J  H9   C16  N15  110.85  3.000
 C3J  H10  C16  C17  110.46  3.000
 C3J  H9   C16  C17  109.48  3.000
 C3J  N15  C16  C17  111.06  3.000
 C3J  H12  C17  H11  107.31  3.000
 C3J  H12  C17  C18  110.60  3.000
 C3J  H11  C17  C18  110.46  3.000
 C3J  H12  C17  C16  109.11  3.000
 C3J  H11  C17  C16  109.85  3.000
 C3J  C18  C17  C16  109.47  3.000
 C3J  H14  C18  H13  106.39  3.000
 C3J  H14  C18  C19  109.65  3.000
 C3J  H13  C18  C19  109.92  3.000
 C3J  H14  C18  C17  109.14  3.000
 C3J  H13  C18  C17  110.96  3.000
 C3J  C19  C18  C17  110.67  3.000
 C3J  C24  C19  C20  119.08  3.000
 C3J  C24  C19  C18  120.64  3.000
 C3J  C20  C19  C18  120.28  3.000
 C3J  N15  C20  C21  121.05  3.000
 C3J  C21  C20  C19  118.07  3.000
 C3J  N15  C20  C19  120.85  3.000
 C3J  H15  C21  C22  119.41  3.000
 C3J  H15  C21  C20  118.86  3.000
 C3J  C22  C21  C20  121.71  3.000
 C3J  C31  C22  C23  120.33  3.000
 C3J  C31  C22  C21  118.93  3.000
 C3J  C23  C22  C21  120.74  3.000
 C3J  C25  C23  C24  119.28  3.000
 C3J  C25  C23  C22  123.81  3.000
 C3J  C24  C23  C22  116.91  3.000
 C3J  H16  C24  C23  118.48  3.000
 C3J  H16  C24  C19  118.06  3.000
 C3J  C23  C24  C19  123.45  3.000
 C3J  C29  C25  C26  103.27  3.000
 C3J  C26  C25  C23  129.97  3.000
 C3J  C29  C25  C23  126.68  3.000
 C3J  H17  C26  N27  120.03  3.000
 C3J  H17  C26  C25  128.29  3.000
 C3J  N27  C26  C25  111.67  3.000
 C3J  H18  C29  N28  121.87  3.000
 C3J  H18  C29  C25  130.89  3.000
 C3J  N28  C29  C25  107.24  3.000
 C3J  H22  C31  F33  107.94  3.000
 C3J  H22  C31  F32  108.03  3.000
 C3J  F33  C31  F32  105.57  3.000
 C3J  H22  C31  C22  113.36  3.000
 C3J  F32  C31  C22  110.33  3.000
 C3J  F33  C31  C22  111.26  3.000
 C3J  C20  N15  C16  120.75  3.000
 C3J  C20  N15  C12  120.56  3.000
 C3J  C16  N15  C12  115.87  3.000
 C3J  N28  N27  C26  105.42  3.000
 C3J  N27  N28  C30  120.17  3.000
 C3J  N27  N28  C29  112.40  3.000
 C3J  C30  N28  C29  127.43  3.000
 C3J  H23  N7   C9   125.59  3.000
 C3J  H23  N7   C6   124.65  3.000
 C3J  C9   N7   C6   109.74  3.000
 C3J  H21  C30  H20  108.98  3.000
 C3J  H21  C30  H19  108.93  3.000
 C3J  H20  C30  H19  109.24  3.000
 C3J  H21  C30  N28  108.94  3.000
 C3J  H20  C30  N28  110.33  3.000
 C3J  H19  C30  N28  110.40  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
 C3J  CONST_01  C11  C12  C13  C14     0.00   0.0  0
 C3J  CONST_02  C11  C10  C9   C14     0.00   0.0  0
 C3J  CONST_03  C5   C10  C9   C14   180.00   0.0  0
 C3J  CONST_04  C6   N7   C9   C14   180.00   0.0  0
 C3J  CONST_05  C12  C11  C10  C5    180.00   0.0  0
 C3J  CONST_06  N7   C9   C10  C5      0.00   0.0  0
 C3J  CONST_07  C9   N7   C6   C5      0.00   0.0  0
 C3J  CONST_08  C10  C9   N7   C6      0.00   0.0  0
 C3J  CONST_09  C11  C10  C5   C6    180.00   0.0  0
 C3J  CONST_10  C9   C10  C5   C6      0.00   0.0  0
 C3J  CONST_11  N7   C9   C10  C11   180.00   0.0  0
 C3J  CONST_12  C12  C13  C14  C9      0.00   0.0  0
 C3J  CONST_13  C12  C11  C10  C9      0.00   0.0  0
 C3J  CONST_14  C13  C12  C11  C10     0.00   0.0  0
 C3J  CONST_15  C13  C14  C9   C10     0.00   0.0  0
 C3J  CONST_16  N7   C6   C5   C10     0.00   0.0  0
 C3J  CONST_17  N7   C9   C14  C13   180.00   0.0  0
 C3J  CONST_18  C22  C21  C20  C19     0.00   0.0  0
 C3J  CONST_19  C22  C23  C24  C19     0.00   0.0  0
 C3J  CONST_20  C25  C23  C24  C19   180.00   0.0  0
 C3J  CONST_21  C23  C24  C19  C20     0.00   0.0  0
 C3J  CONST_22  C23  C22  C21  C20     0.00   0.0  0
 C3J  CONST_23  C24  C19  C20  C21     0.00   0.0  0
 C3J  CONST_24  C24  C23  C22  C21     0.00   0.0  0
 C3J  CONST_25  C25  C23  C22  C21   180.00   0.0  0
 C3J  CONST_28  N28  C29  C25  C23   180.00   0.0  0
 C3J  CONST_29  N27  C26  C25  C23   180.00   0.0  0
 C3J  CONST_32  N27  N28  C29  C25     0.00   0.0  0
 C3J  CONST_33  N28  N27  C26  C25     0.00   0.0  0
 C3J  CONST_34  N28  C29  C25  C26     0.00   0.0  0
 C3J  CONST_35  C29  N28  N27  C26     0.00   0.0  0
 C3J  CONST_36  N27  C26  C25  C29     0.00   0.0  0
 C3J  CONST_37  N15  C12  C13  C14   180.00   0.0  0
 C3J  CONST_38  N15  C12  C11  C10   180.00   0.0  0
 C3J  CONST_39  C3   C5   C10  C11     0.00   0.0  0
 C3J  CONST_40  C3   C5   C10  C9    180.00   0.0  0
 C3J  CONST_41  N7   C6   C5   C3    180.00   0.0  0
 C3J  CONST_42  C31  C22  C21  C20   180.00   0.0  0
 C3J  CONST_43  C31  C22  C23  C24   180.00   0.0  0
 C3J  CONST_44  C31  C22  C23  C25     0.00   0.0  0
 C3J  CONST_45  C30  N28  C29  C25   180.00   0.0  0
 C3J  CONST_46  C30  N28  N27  C26   180.00   0.0  0
 C3J  CONST_47  H23  N7   C9   C14     0.00   0.0  0
 C3J  CONST_48  H3   C11  C10  C5      0.00   0.0  0
 C3J  CONST_49  H4   C13  C12  C11   180.00   0.0  0
 C3J  CONST_50  H2   C6   N7   C9    180.00   0.0  0
 C3J  CONST_51  H1   C14  C9   C10   180.00   0.0  0
 C3J  CONST_52  H16  C24  C19  C18     0.00   0.0  0
 C3J  CONST_53  H15  C21  C20  C19   180.00   0.0  0
 C3J  CONST_54  H18  C29  C25  C23     0.00   0.0  0
 C3J  CONST_55  H17  C26  C25  C23     0.00   0.0  0
 C3J  CONST_56  C1   N2   C3   C5    180.00   0.0  0
 C3J  CONST_57  H5   N2   C3   C5      0.00   0.0  0
 C3J  CONST_58  O4   C3   N2   C1      0.00   0.0  0
 C3J  Var_01    C16  N15  C12  C11   -91.07  30.0  2
 C3J  Var_02    C17  C16  N15  C12  -164.57  30.0  1
 C3J  Var_03    C19  C20  N15  C12  -165.78  30.0  1
 C3J  Var_04    C19  C18  C17  C16    52.47  30.0  1
 C3J  Var_05    C20  C19  C18  C17   -25.36  30.0  1
 C3J  Var_06    N15  C16  C17  C18   -57.39  30.0  1
 C3J  Var_07    N2   C3   C5   C6     14.46  30.0  2
 C3J  Var_08    F33  C31  C22  C21    30.32  30.0  2
 C3J  Var_09    H19  C30  N28  C29   116.90  30.0  2
 C3J  Var_10    H6   C1   N2   C3    177.91  30.0  3

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
 C3J  plan-1  C23  0.020
 C3J  plan-1  C25  0.020
 C3J  plan-1  C26  0.020
 C3J  plan-1  C29  0.020
 C3J  plan-1  N27  0.020
 C3J  plan-1  N28  0.020
 C3J  plan-1  H17  0.020
 C3J  plan-1  H18  0.020
 C3J  plan-1  C30  0.020
 C3J  plan-2  C14  0.020
 C3J  plan-2  C5   0.020
 C3J  plan-2  C6   0.020
 C3J  plan-2  C11  0.020
 C3J  plan-2  C9   0.020
 C3J  plan-2  C10  0.020
 C3J  plan-2  C12  0.020
 C3J  plan-2  C13  0.020
 C3J  plan-2  C3   0.020
 C3J  plan-2  N15  0.020
 C3J  plan-2  N7   0.020
 C3J  plan-2  H1   0.020
 C3J  plan-2  H2   0.020
 C3J  plan-2  H3   0.020
 C3J  plan-2  H4   0.020
 C3J  plan-2  H23  0.020
 C3J  plan-3  C18  0.020
 C3J  plan-3  C19  0.020
 C3J  plan-3  C20  0.020
 C3J  plan-3  C21  0.020
 C3J  plan-3  C22  0.020
 C3J  plan-3  C23  0.020
 C3J  plan-3  C24  0.020
 C3J  plan-3  C25  0.020
 C3J  plan-3  C31  0.020
 C3J  plan-3  N15  0.020
 C3J  plan-3  H15  0.020
 C3J  plan-3  H16  0.020
 C3J  plan-4  C5   0.020
 C3J  plan-4  N2   0.020
 C3J  plan-4  C3   0.020
 C3J  plan-4  C1   0.020
 C3J  plan-4  O4   0.020
 C3J  plan-4  H5   0.020

