# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 22:24:50 2021
#   Inital geometry file: a 72 line input string
#   Ligand name: 2-azanyl-6-fluoranyl-4-imidazol-1-yl-quinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(n2ccnc2)c3cc(F)cc(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
 ECF  ECF  2-azanyl-6-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_ECF
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
 ECF  C1   C  CR16  0  -0.530   9.7678  -4.5889   1.2974
 ECF  C15  C  CR15  0  -0.132   7.7955  -7.0617   0.8777
 ECF  C16  C  CR15  0  -0.202   6.5200  -7.2399   0.4347
 ECF  C18  C  CR15  0   0.089   7.6598  -6.7273  -1.2884
 ECF  C2   C  CR6   0   0.552  10.4544  -3.6342   1.9825
 ECF  C3   C  CR16  0  -0.551  11.8394  -3.4687   1.8888
 ECF  C4   C  CR6   0   0.336  12.5590  -4.2938   1.0583
 ECF  C5   C  CR66  0   0.103  11.9003  -5.3109   0.3062
 ECF  C6   C  CR66  0   0.086  10.5022  -5.4506   0.4549
 ECF  C7   C  CR6   0   0.421   9.9104  -6.4904  -0.3174
 ECF  C8   C  CR16  0  -0.418  10.6659  -7.2510  -1.1505
 ECF  C9   C  CR6   0   0.452  12.0665  -6.9982  -1.2341
 ECF  F13  F  F     0  -0.318   9.7874  -2.7946   2.7908
 ECF  N10  N  N     0  -0.477  12.6511  -6.0727  -0.5147
 ECF  N12  N  NH2   0  -0.840  12.8165  -7.7220  -2.1017
 ECF  N14  N  NR5   0  -0.527   8.5241  -6.7300  -0.2394
 ECF  N17  N  N     0  -0.442   6.4478  -7.0233  -0.9147
 ECF  O11  O  OH1   0  -0.606  13.8844  -4.1990   0.8993
 ECF  H1   H  HCR6  0   0.280   8.6939  -4.6672   1.3956
 ECF  H3   H  HCR5  0   0.261   5.6544  -7.5160   1.0163
 ECF  H4   H  HCR5  0   0.293   7.9827  -6.4840  -2.2896
 ECF  H5   H  HCR6  0   0.296  12.3268  -2.6871   2.4603
 ECF  H6   H  HCR6  0   0.296  10.2196  -8.0523  -1.7253
 ECF  H7   H  HNH2  0   0.390  13.8156  -7.6947  -1.9808
 ECF  H8   H  HNH2  0   0.399  12.4516  -8.5936  -2.4457
 ECF  H9   H  HOH1  0   0.480  14.2348  -3.4804   1.4384
 ECF  H2   H  HCR5  0   0.307   8.2440  -7.1615   1.8517

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
 ECF  N12  C9   single    1.356  0.020  1.356
 ECF  C18  N17  aromatic  1.302  0.020  1.302
 ECF  C18  N14  aromatic  1.359  0.020  1.359
 ECF  C9   C8   aromatic  1.426  0.020  1.426
 ECF  C9   N10  aromatic  1.310  0.020  1.310
 ECF  C8   C7   aromatic  1.358  0.020  1.358
 ECF  N17  C16  aromatic  1.369  0.020  1.369
 ECF  N10  C5   aromatic  1.348  0.020  1.348
 ECF  C7   N14  single    1.409  0.020  1.409
 ECF  C7   C6   aromatic  1.424  0.020  1.424
 ECF  N14  C15  aromatic  1.374  0.020  1.374
 ECF  C5   C6   aromatic  1.413  0.020  1.413
 ECF  C5   C4   aromatic  1.426  0.020  1.426
 ECF  C16  C15  aromatic  1.362  0.020  1.362
 ECF  C6   C1   aromatic  1.411  0.020  1.411
 ECF  O11  C4   single    1.338  0.020  1.338
 ECF  C4   C3   aromatic  1.374  0.020  1.374
 ECF  C1   C2   aromatic  1.361  0.020  1.361
 ECF  C3   C2   aromatic  1.398  0.020  1.398
 ECF  C2   F13  single    1.343  0.020  1.343
 ECF  C1   H1   single    0.930  0.020  1.080
 ECF  C15  H2   single    0.930  0.020  1.080
 ECF  C16  H3   single    0.930  0.020  1.080
 ECF  C18  H4   single    0.930  0.020  1.080
 ECF  C3   H5   single    0.930  0.020  1.080
 ECF  C8   H6   single    0.930  0.020  1.080
 ECF  N12  H7   single    0.890  0.020  1.040
 ECF  N12  H8   single    0.890  0.020  1.040
 ECF  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
 ECF  H1   C1   C6   121.79  3.000
 ECF  H1   C1   C2   120.41  3.000
 ECF  C6   C1   C2   117.79  3.000
 ECF  H2   C15  N14  122.46  3.000
 ECF  H2   C15  C16  132.23  3.000
 ECF  N14  C15  C16  105.29  3.000
 ECF  H3   C16  N17  121.99  3.000
 ECF  H3   C16  C15  127.56  3.000
 ECF  N17  C16  C15  110.45  3.000
 ECF  H4   C18  N17  126.55  3.000
 ECF  H4   C18  N14  121.73  3.000
 ECF  N17  C18  N14  111.70  3.000
 ECF  F13  C2   C3   117.28  3.000
 ECF  F13  C2   C1   119.41  3.000
 ECF  C3   C2   C1   123.31  3.000
 ECF  H5   C3   C4   121.07  3.000
 ECF  H5   C3   C2   119.70  3.000
 ECF  C4   C3   C2   119.22  3.000
 ECF  O11  C4   C5   116.44  3.000
 ECF  O11  C4   C3   123.23  3.000
 ECF  C5   C4   C3   120.33  3.000
 ECF  N10  C5   C6   124.00  3.000
 ECF  C6   C5   C4   118.17  3.000
 ECF  N10  C5   C4   117.83  3.000
 ECF  C7   C6   C5   115.24  3.000
 ECF  C5   C6   C1   121.16  3.000
 ECF  C7   C6   C1   123.60  3.000
 ECF  N14  C7   C8   119.09  3.000
 ECF  N14  C7   C6   120.20  3.000
 ECF  C8   C7   C6   120.70  3.000
 ECF  H6   C8   C9   120.34  3.000
 ECF  H6   C8   C7   120.74  3.000
 ECF  C9   C8   C7   118.90  3.000
 ECF  N12  C9   N10  118.79  3.000
 ECF  N10  C9   C8   122.11  3.000
 ECF  N12  C9   C8   119.09  3.000
 ECF  C9   N10  C5   119.01  3.000
 ECF  H8   N12  H7   115.13  3.000
 ECF  H8   N12  C9   118.74  3.000
 ECF  H7   N12  C9   117.23  3.000
 ECF  C7   N14  C18  125.63  3.000
 ECF  C7   N14  C15  127.42  3.000
 ECF  C18  N14  C15  106.90  3.000
 ECF  C18  N17  C16  105.65  3.000
 ECF  H9   O11  C4   110.26  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
 ECF  CONST_01  C8   C7   C6   C1   180.00  0.0  0
 ECF  CONST_02  N14  C7   C6   C1     0.00  0.0  0
 ECF  CONST_03  N10  C5   C6   C1   180.00  0.0  0
 ECF  CONST_04  C4   C5   C6   C1     0.00  0.0  0
 ECF  CONST_05  C4   C3   C2   C1     0.00  0.0  0
 ECF  CONST_06  N17  C18  N14  C15    0.00  0.0  0
 ECF  CONST_09  C18  N17  C16  C15    0.00  0.0  0
 ECF  CONST_10  N14  C18  N17  C16    0.00  0.0  0
 ECF  CONST_11  C18  N14  C15  C16    0.00  0.0  0
 ECF  CONST_12  C7   N14  C15  C16  180.00  0.0  0
 ECF  CONST_15  C7   C6   C1   C2   180.00  0.0  0
 ECF  CONST_16  C5   C6   C1   C2     0.00  0.0  0
 ECF  CONST_17  C5   C4   C3   C2     0.00  0.0  0
 ECF  CONST_18  N10  C5   C4   C3   180.00  0.0  0
 ECF  CONST_19  C6   C5   C4   C3     0.00  0.0  0
 ECF  CONST_20  C6   C1   C2   C3     0.00  0.0  0
 ECF  CONST_21  C9   N10  C5   C4   180.00  0.0  0
 ECF  CONST_22  C7   C6   C5   C4   180.00  0.0  0
 ECF  CONST_23  C8   C9   N10  C5     0.00  0.0  0
 ECF  CONST_24  C8   C7   C6   C5     0.00  0.0  0
 ECF  CONST_25  N14  C7   C6   C5   180.00  0.0  0
 ECF  CONST_26  C9   C8   C7   C6     0.00  0.0  0
 ECF  CONST_27  C9   N10  C5   C6     0.00  0.0  0
 ECF  CONST_28  N10  C9   C8   C7     0.00  0.0  0
 ECF  CONST_29  N17  C18  N14  C7   180.00  0.0  0
 ECF  CONST_30  N10  C5   C6   C7     0.00  0.0  0
 ECF  CONST_31  N14  C7   C8   C9   180.00  0.0  0
 ECF  CONST_32  N17  C16  C15  N14    0.00  0.0  0
 ECF  CONST_33  O11  C4   C3   C2   180.00  0.0  0
 ECF  CONST_34  F13  C2   C3   C4   180.00  0.0  0
 ECF  CONST_35  N12  C9   N10  C5   180.00  0.0  0
 ECF  CONST_36  O11  C4   C5   C6   180.00  0.0  0
 ECF  CONST_37  F13  C2   C1   C6   180.00  0.0  0
 ECF  CONST_38  N12  C9   C8   C7   180.00  0.0  0
 ECF  CONST_39  O11  C4   C5   N10    0.00  0.0  0
 ECF  CONST_40  H5   C3   C2   C1   180.00  0.0  0
 ECF  CONST_41  H4   C18  N14  C15  180.00  0.0  0
 ECF  CONST_42  H3   C16  N17  C18  180.00  0.0  0
 ECF  CONST_43  H2   C15  N14  C18  180.00  0.0  0
 ECF  CONST_44  H1   C1   C2   C3   180.00  0.0  0
 ECF  CONST_45  H6   C8   C7   C6   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
 ECF  plan-1  C15  0.020
 ECF  plan-1  C16  0.020
 ECF  plan-1  C18  0.020
 ECF  plan-1  C7   0.020
 ECF  plan-1  N14  0.020
 ECF  plan-1  N17  0.020
 ECF  plan-1  H3   0.020
 ECF  plan-1  H4   0.020
 ECF  plan-1  H2   0.020
 ECF  plan-2  C1   0.020
 ECF  plan-2  C2   0.020
 ECF  plan-2  C3   0.020
 ECF  plan-2  C4   0.020
 ECF  plan-2  C5   0.020
 ECF  plan-2  C6   0.020
 ECF  plan-2  C7   0.020
 ECF  plan-2  C8   0.020
 ECF  plan-2  C9   0.020
 ECF  plan-2  F13  0.020
 ECF  plan-2  N10  0.020
 ECF  plan-2  N12  0.020
 ECF  plan-2  N14  0.020
 ECF  plan-2  O11  0.020
 ECF  plan-2  H1   0.020
 ECF  plan-2  H5   0.020
 ECF  plan-2  H6   0.020
 ECF  plan-3  C9   0.020
 ECF  plan-3  N12  0.020
 ECF  plan-3  H7   0.020
 ECF  plan-3  H8   0.020

