# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 22:24:51 2021
#   Inital geometry file: a 72 line input string
#   Ligand name: 2-azanyl-5-fluoranyl-4-imidazol-1-yl-quinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(n2ccnc2)c3c(F)ccc(O)c3n1
#
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
 ECR  ECR  2-azanyl-5-fluoranyl-4-imidazol-1-yl-quinolin-8-ol  ligand  27  18  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ECR
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
 ECR  C1   C  CR6   0   0.507   8.3179   -6.2775   0.8828
 ECR  C15  C  CR15  0  -0.115   6.5806   -7.6562  -1.8069
 ECR  C16  C  CR15  0  -0.209   5.6147   -8.6168  -1.7813
 ECR  C18  C  CR15  0   0.082   7.3566   -9.5270  -0.9628
 ECR  C2   C  CR16  0  -0.421   8.6526   -5.3452   1.8162
 ECR  C3   C  CR16  0  -0.385   9.9461   -4.7979   1.8167
 ECR  C4   C  CR6   0   0.296  10.8819   -5.1960   0.8963
 ECR  C5   C  CR66  0   0.134  10.5456   -6.1743  -0.0827
 ECR  C6   C  CR66  0  -0.165   9.2307   -6.7092  -0.1004
 ECR  C7   C  CR6   0   0.439   8.9736   -7.6699  -1.1212
 ECR  C8   C  CR16  0  -0.404   9.9558   -8.0458  -1.9767
 ECR  C9   C  CR6   0   0.466  11.2500   -7.4597  -1.8479
 ECR  F13  F  F     0  -0.308   7.0822   -6.8046   0.9121
 ECR  N10  N  N     0  -0.480  11.5128   -6.5518  -0.9400
 ECR  N12  N  NH2   0  -0.838  12.2209   -7.8124  -2.7170
 ECR  N14  N  NR5   0  -0.520   7.6957   -8.2526  -1.2796
 ECR  N17  N  N     0  -0.444   6.1097   -9.7767  -1.2504
 ECR  O11  O  OH1   0  -0.614  12.1385   -4.7187   0.8556
 ECR  H2   H  HCR5  0   0.257   4.5942   -8.5338  -2.1218
 ECR  H3   H  HCR5  0   0.289   8.0662  -10.2123  -0.5242
 ECR  H4   H  HCR6  0   0.283   7.9299   -5.0323   2.5578
 ECR  H5   H  HCR6  0   0.283  10.1985   -4.0582   2.5674
 ECR  H6   H  HCR6  0   0.296   9.7549   -8.7671  -2.7582
 ECR  H7   H  HNH2  0   0.394  13.1629   -7.5183  -2.5208
 ECR  H8   H  HNH2  0   0.404  12.1237   -8.6542  -3.2576
 ECR  H9   H  HOH1  0   0.475  12.2659   -4.0725   1.5591
 ECR  H1   H  HCR5  0   0.298   6.5803   -6.6341  -2.1462

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
 ECR  N12  C9   single    1.350  0.020  1.350
 ECR  C8   C9   aromatic  1.427  0.020  1.427
 ECR  C8   C7   aromatic  1.356  0.020  1.356
 ECR  C9   N10  aromatic  1.311  0.020  1.311
 ECR  C16  N17  aromatic  1.368  0.020  1.368
 ECR  C16  C15  aromatic  1.362  0.020  1.362
 ECR  N17  C18  aromatic  1.304  0.020  1.304
 ECR  C15  N14  aromatic  1.370  0.020  1.370
 ECR  C18  N14  aromatic  1.356  0.020  1.356
 ECR  N14  C7   single    1.413  0.020  1.413
 ECR  C7   C6   aromatic  1.425  0.020  1.425
 ECR  N10  C5   aromatic  1.346  0.020  1.346
 ECR  C6   C5   aromatic  1.420  0.020  1.420
 ECR  C6   C1   aromatic  1.409  0.020  1.409
 ECR  C5   C4   aromatic  1.424  0.020  1.424
 ECR  O11  C4   single    1.345  0.020  1.345
 ECR  C4   C3   aromatic  1.372  0.020  1.372
 ECR  C1   F13  single    1.344  0.020  1.344
 ECR  C1   C2   aromatic  1.361  0.020  1.361
 ECR  C3   C2   aromatic  1.405  0.020  1.405
 ECR  C15  H1   single    0.930  0.020  1.080
 ECR  C16  H2   single    0.930  0.020  1.080
 ECR  C18  H3   single    0.930  0.020  1.080
 ECR  C2   H4   single    0.930  0.020  1.080
 ECR  C3   H5   single    0.930  0.020  1.080
 ECR  C8   H6   single    0.930  0.020  1.080
 ECR  N12  H7   single    0.890  0.020  1.040
 ECR  N12  H8   single    0.890  0.020  1.040
 ECR  O11  H9   single    0.850  0.020  0.980

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
 ECR  F13  C1   C6   119.38  3.000
 ECR  F13  C1   C2   118.68  3.000
 ECR  C6   C1   C2   121.94  3.000
 ECR  H1   C15  N14  122.31  3.000
 ECR  H1   C15  C16  132.44  3.000
 ECR  N14  C15  C16  105.24  3.000
 ECR  H2   C16  N17  121.99  3.000
 ECR  H2   C16  C15  127.61  3.000
 ECR  N17  C16  C15  110.39  3.000
 ECR  H3   C18  N17  126.63  3.000
 ECR  H3   C18  N14  121.80  3.000
 ECR  N17  C18  N14  111.57  3.000
 ECR  H4   C2   C3   120.15  3.000
 ECR  H4   C2   C1   120.27  3.000
 ECR  C3   C2   C1   119.57  3.000
 ECR  H5   C3   C4   120.27  3.000
 ECR  H5   C3   C2   118.73  3.000
 ECR  C4   C3   C2   121.00  3.000
 ECR  O11  C4   C5   116.34  3.000
 ECR  O11  C4   C3   123.70  3.000
 ECR  C5   C4   C3   119.96  3.000
 ECR  N10  C5   C6   123.49  3.000
 ECR  C6   C5   C4   119.08  3.000
 ECR  N10  C5   C4   117.42  3.000
 ECR  C7   C6   C5   115.46  3.000
 ECR  C5   C6   C1   118.41  3.000
 ECR  C7   C6   C1   126.11  3.000
 ECR  N14  C7   C8   118.03  3.000
 ECR  N14  C7   C6   121.42  3.000
 ECR  C8   C7   C6   120.55  3.000
 ECR  H6   C8   C9   120.49  3.000
 ECR  H6   C8   C7   120.40  3.000
 ECR  C9   C8   C7   119.10  3.000
 ECR  N12  C9   N10  118.87  3.000
 ECR  N10  C9   C8   121.94  3.000
 ECR  N12  C9   C8   119.14  3.000
 ECR  C9   N10  C5   119.42  3.000
 ECR  H8   N12  H7   116.12  3.000
 ECR  H8   N12  C9   119.71  3.000
 ECR  H7   N12  C9   118.12  3.000
 ECR  C7   N14  C18  125.97  3.000
 ECR  C7   N14  C15  126.84  3.000
 ECR  C18  N14  C15  107.18  3.000
 ECR  C18  N17  C16  105.62  3.000
 ECR  H9   O11  C4   109.84  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
 ECR  CONST_01  C8   C7   C6   C1   180.00  0.0  0
 ECR  CONST_02  N14  C7   C6   C1     0.00  0.0  0
 ECR  CONST_03  N10  C5   C6   C1   180.00  0.0  0
 ECR  CONST_04  C4   C5   C6   C1     0.00  0.0  0
 ECR  CONST_05  C4   C3   C2   C1     0.00  0.0  0
 ECR  CONST_06  C18  N17  C16  C15    0.00  0.0  0
 ECR  CONST_07  N17  C18  N14  C15    0.00  0.0  0
 ECR  CONST_10  N14  C18  N17  C16    0.00  0.0  0
 ECR  CONST_11  C18  N14  C15  C16    0.00  0.0  0
 ECR  CONST_12  C7   N14  C15  C16  180.00  0.0  0
 ECR  CONST_15  C7   C6   C1   C2   180.00  0.0  0
 ECR  CONST_16  C5   C6   C1   C2     0.00  0.0  0
 ECR  CONST_17  C5   C4   C3   C2     0.00  0.0  0
 ECR  CONST_18  N10  C5   C4   C3   180.00  0.0  0
 ECR  CONST_19  C6   C5   C4   C3     0.00  0.0  0
 ECR  CONST_20  C6   C1   C2   C3     0.00  0.0  0
 ECR  CONST_21  C9   N10  C5   C4   180.00  0.0  0
 ECR  CONST_22  C7   C6   C5   C4   180.00  0.0  0
 ECR  CONST_23  C8   C9   N10  C5     0.00  0.0  0
 ECR  CONST_24  C8   C7   C6   C5     0.00  0.0  0
 ECR  CONST_25  N14  C7   C6   C5   180.00  0.0  0
 ECR  CONST_26  C9   C8   C7   C6     0.00  0.0  0
 ECR  CONST_27  C9   N10  C5   C6     0.00  0.0  0
 ECR  CONST_28  N10  C9   C8   C7     0.00  0.0  0
 ECR  CONST_29  N17  C18  N14  C7   180.00  0.0  0
 ECR  CONST_30  N10  C5   C6   C7     0.00  0.0  0
 ECR  CONST_31  N14  C7   C8   C9   180.00  0.0  0
 ECR  CONST_32  N17  C16  C15  N14    0.00  0.0  0
 ECR  CONST_33  O11  C4   C3   C2   180.00  0.0  0
 ECR  CONST_34  F13  C1   C2   C3   180.00  0.0  0
 ECR  CONST_35  N12  C9   N10  C5   180.00  0.0  0
 ECR  CONST_36  F13  C1   C6   C5   180.00  0.0  0
 ECR  CONST_37  O11  C4   C5   C6   180.00  0.0  0
 ECR  CONST_38  N12  C9   C8   C7   180.00  0.0  0
 ECR  CONST_39  F13  C1   C6   C7     0.00  0.0  0
 ECR  CONST_40  O11  C4   C5   N10    0.00  0.0  0
 ECR  CONST_41  H5   C3   C2   C1   180.00  0.0  0
 ECR  CONST_42  H3   C18  N14  C15  180.00  0.0  0
 ECR  CONST_43  H2   C16  N17  C18  180.00  0.0  0
 ECR  CONST_44  H1   C15  N14  C18  180.00  0.0  0
 ECR  CONST_45  H4   C2   C3   C4   180.00  0.0  0
 ECR  CONST_46  H6   C8   C7   C6   180.00  0.0  0
 ECR  CONST_47  H7   N12  C9   C8   180.00  0.0  0

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
 ECR  plan-1  C15  0.020
 ECR  plan-1  C16  0.020
 ECR  plan-1  C18  0.020
 ECR  plan-1  C7   0.020
 ECR  plan-1  N14  0.020
 ECR  plan-1  N17  0.020
 ECR  plan-1  H2   0.020
 ECR  plan-1  H3   0.020
 ECR  plan-1  H1   0.020
 ECR  plan-2  C1   0.020
 ECR  plan-2  C2   0.020
 ECR  plan-2  C3   0.020
 ECR  plan-2  C4   0.020
 ECR  plan-2  C5   0.020
 ECR  plan-2  C6   0.020
 ECR  plan-2  C7   0.020
 ECR  plan-2  C8   0.020
 ECR  plan-2  C9   0.020
 ECR  plan-2  F13  0.020
 ECR  plan-2  N10  0.020
 ECR  plan-2  N12  0.020
 ECR  plan-2  N14  0.020
 ECR  plan-2  O11  0.020
 ECR  plan-2  H4   0.020
 ECR  plan-2  H5   0.020
 ECR  plan-2  H6   0.020
 ECR  plan-3  C9   0.020
 ECR  plan-3  N12  0.020
 ECR  plan-3  H7   0.020
 ECR  plan-3  H8   0.020

