# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 23:35:47 2021
#   Inital geometry file: a 72 line input string
#   Ligand name: 2-azanyl-7-bromanyl-4-imidazol-1-yl-quinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(n2ccnc2)c3ccc(Br)c(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
 ECU  ECU  2-azanyl-7-bromanyl-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 PERFECT
;

data_comp_ECU
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
 ECU  C1   C   CR16  0  -0.348  10.3354  -4.3017   1.5007
 ECU  C15  C   CR15  0  -0.112   8.4174  -6.5158  -1.2214
 ECU  C16  C   CR15  0  -0.209   7.1743  -6.8378  -0.7688
 ECU  C18  C   CR15  0   0.073   8.4196  -6.7839   0.9582
 ECU  C2   C   CR16  0  -0.247  10.9296  -3.3297   2.2539
 ECU  C3   C   CR6   0  -0.260  12.3300  -3.2060   2.2625
 ECU  C4   C   CR6   0   0.361  13.1399  -4.0299   1.5118
 ECU  C5   C   CR66  0   0.121  12.5310  -5.0434   0.7100
 ECU  C6   C   CR66  0   0.069  11.1250  -5.1813   0.7324
 ECU  C7   C   CR6   0   0.426  10.6004  -6.2301  -0.0758
 ECU  C8   C   CR16  0  -0.419  11.4227  -6.9930  -0.8394
 ECU  C9   C   CR6   0   0.464  12.8253  -6.7376  -0.8027
 ECU  N10  N   N     0  -0.483  13.3483  -5.8084  -0.0374
 ECU  N12  N   NH2   0  -0.838  13.6467  -7.4642  -1.5908
 ECU  N14  N   NR5   0  -0.529   9.2131  -6.4754  -0.1024
 ECU  N17  N   N     0  -0.437   7.1909  -7.0078   0.5893
 ECU  O11  O   OH1   0  -0.591  14.4727  -3.9677   1.4554
 ECU  BR1  BR  BR    0  -0.029  13.1042  -1.8532   3.3296
 ECU  H1   H   HCR6  0   0.273   9.2569  -4.3740   1.4924
 ECU  H3   H   HCR5  0   0.261   6.2711  -6.9514  -1.3477
 ECU  H4   H   HCR5  0   0.298   8.8072  -6.8504   1.9636
 ECU  H5   H   HCR6  0   0.283  10.3235  -2.6523   2.8394
 ECU  H6   H   HCR6  0   0.296  11.0295  -7.7998  -1.4444
 ECU  H7   H   HNH2  0   0.394  14.6365  -7.4168  -1.4164
 ECU  H8   H   HNH2  0   0.404  13.3115  -8.3119  -2.0140
 ECU  H9   H   HOH1  0   0.476  14.8225  -3.2560   2.0060
 ECU  H2   H   HCR5  0   0.303   8.7999  -6.2997  -2.2045

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
 ECU  N12  C9   single    1.350  0.020  1.350
 ECU  C15  C16  aromatic  1.362  0.020  1.362
 ECU  C15  N14  aromatic  1.374  0.020  1.374
 ECU  C16  N17  aromatic  1.369  0.020  1.369
 ECU  C9   C8   aromatic  1.426  0.020  1.426
 ECU  C9   N10  aromatic  1.312  0.020  1.312
 ECU  C8   C7   aromatic  1.357  0.020  1.357
 ECU  N10  C5   aromatic  1.346  0.020  1.346
 ECU  N14  C7   single    1.409  0.020  1.409
 ECU  N14  C18  aromatic  1.360  0.020  1.360
 ECU  C7   C6   aromatic  1.424  0.020  1.424
 ECU  N17  C18  aromatic  1.302  0.020  1.302
 ECU  C5   C6   aromatic  1.413  0.020  1.413
 ECU  C5   C4   aromatic  1.429  0.020  1.429
 ECU  C6   C1   aromatic  1.410  0.020  1.410
 ECU  O11  C4   single    1.335  0.020  1.335
 ECU  C4   C3   aromatic  1.378  0.020  1.378
 ECU  C1   C2   aromatic  1.366  0.020  1.366
 ECU  C3   C2   aromatic  1.406  0.020  1.406
 ECU  C3   BR1  single    1.889  0.020  1.889
 ECU  C1   H1   single    0.930  0.020  1.080
 ECU  C15  H2   single    0.930  0.020  1.080
 ECU  C16  H3   single    0.930  0.020  1.080
 ECU  C18  H4   single    0.930  0.020  1.080
 ECU  C2   H5   single    0.930  0.020  1.080
 ECU  C8   H6   single    0.930  0.020  1.080
 ECU  N12  H7   single    0.890  0.020  1.040
 ECU  N12  H8   single    0.890  0.020  1.040
 ECU  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
 ECU  H1   C1   C6   120.86  3.000
 ECU  H1   C1   C2   119.07  3.000
 ECU  C6   C1   C2   120.06  3.000
 ECU  H2   C15  N14  122.14  3.000
 ECU  H2   C15  C16  132.48  3.000
 ECU  N14  C15  C16  105.37  3.000
 ECU  H3   C16  N17  121.97  3.000
 ECU  H3   C16  C15  127.65  3.000
 ECU  N17  C16  C15  110.37  3.000
 ECU  H4   C18  N17  126.29  3.000
 ECU  H4   C18  N14  122.06  3.000
 ECU  N17  C18  N14  111.63  3.000
 ECU  H5   C2   C3   120.00  3.000
 ECU  H5   C2   C1   120.04  3.000
 ECU  C3   C2   C1   119.96  3.000
 ECU  BR1  C3   C4   119.68  3.000
 ECU  BR1  C3   C2   118.34  3.000
 ECU  C4   C3   C2   121.98  3.000
 ECU  O11  C4   C5   115.77  3.000
 ECU  O11  C4   C3   125.58  3.000
 ECU  C5   C4   C3   118.65  3.000
 ECU  N10  C5   C6   123.89  3.000
 ECU  C6   C5   C4   118.97  3.000
 ECU  N10  C5   C4   117.14  3.000
 ECU  C7   C6   C5   115.43  3.000
 ECU  C5   C6   C1   120.34  3.000
 ECU  C7   C6   C1   124.22  3.000
 ECU  N14  C7   C8   119.22  3.000
 ECU  N14  C7   C6   120.11  3.000
 ECU  C8   C7   C6   120.67  3.000
 ECU  H6   C8   C9   120.34  3.000
 ECU  H6   C8   C7   120.90  3.000
 ECU  C9   C8   C7   118.74  3.000
 ECU  N12  C9   N10  118.61  3.000
 ECU  N10  C9   C8   122.25  3.000
 ECU  N12  C9   C8   119.13  3.000
 ECU  C9   N10  C5   118.96  3.000
 ECU  H8   N12  H7   116.15  3.000
 ECU  H8   N12  C9   119.78  3.000
 ECU  H7   N12  C9   118.16  3.000
 ECU  C7   N14  C18  126.81  3.000
 ECU  C18  N14  C15  106.89  3.000
 ECU  C7   N14  C15  126.22  3.000
 ECU  C18  N17  C16  105.73  3.000
 ECU  H9   O11  C4   111.83  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
 ECU  CONST_01  C8   C7   C6   C1   180.00  0.0  0
 ECU  CONST_02  N14  C7   C6   C1     0.00  0.0  0
 ECU  CONST_03  N10  C5   C6   C1   180.00  0.0  0
 ECU  CONST_04  C4   C5   C6   C1     0.00  0.0  0
 ECU  CONST_05  C4   C3   C2   C1     0.00  0.0  0
 ECU  CONST_06  C18  N17  C16  C15    0.00  0.0  0
 ECU  CONST_09  N17  C18  N14  C15    0.00  0.0  0
 ECU  CONST_10  C7   N14  C15  C16  180.00  0.0  0
 ECU  CONST_11  C18  N14  C15  C16    0.00  0.0  0
 ECU  CONST_12  N14  C18  N17  C16    0.00  0.0  0
 ECU  CONST_15  C7   C6   C1   C2   180.00  0.0  0
 ECU  CONST_16  C5   C6   C1   C2     0.00  0.0  0
 ECU  CONST_17  C5   C4   C3   C2     0.00  0.0  0
 ECU  CONST_18  N10  C5   C4   C3   180.00  0.0  0
 ECU  CONST_19  C6   C5   C4   C3     0.00  0.0  0
 ECU  CONST_20  C6   C1   C2   C3     0.00  0.0  0
 ECU  CONST_21  C9   N10  C5   C4   180.00  0.0  0
 ECU  CONST_22  C7   C6   C5   C4   180.00  0.0  0
 ECU  CONST_23  C8   C9   N10  C5     0.00  0.0  0
 ECU  CONST_24  C8   C7   C6   C5     0.00  0.0  0
 ECU  CONST_25  N14  C7   C6   C5   180.00  0.0  0
 ECU  CONST_26  C9   C8   C7   C6     0.00  0.0  0
 ECU  CONST_27  C9   N10  C5   C6     0.00  0.0  0
 ECU  CONST_28  N10  C9   C8   C7     0.00  0.0  0
 ECU  CONST_29  N17  C18  N14  C7   180.00  0.0  0
 ECU  CONST_30  N10  C5   C6   C7     0.00  0.0  0
 ECU  CONST_31  N14  C7   C8   C9   180.00  0.0  0
 ECU  CONST_32  N17  C16  C15  N14    0.00  0.0  0
 ECU  CONST_33  BR1  C3   C2   C1   180.00  0.0  0
 ECU  CONST_34  O11  C4   C3   C2   180.00  0.0  0
 ECU  CONST_35  N12  C9   N10  C5   180.00  0.0  0
 ECU  CONST_36  BR1  C3   C4   C5   180.00  0.0  0
 ECU  CONST_37  O11  C4   C5   C6   180.00  0.0  0
 ECU  CONST_38  N12  C9   C8   C7   180.00  0.0  0
 ECU  CONST_39  O11  C4   C5   N10    0.00  0.0  0
 ECU  CONST_40  H4   C18  N14  C15  180.00  0.0  0
 ECU  CONST_41  H2   C15  N14  C18  180.00  0.0  0
 ECU  CONST_42  H3   C16  N17  C18  180.00  0.0  0
 ECU  CONST_43  H1   C1   C2   C3   180.00  0.0  0
 ECU  CONST_44  H5   C2   C3   C4   180.00  0.0  0
 ECU  CONST_45  H6   C8   C7   C6   180.00  0.0  0
 ECU  CONST_46  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
 ECU  plan-1  C15  0.020
 ECU  plan-1  C16  0.020
 ECU  plan-1  C18  0.020
 ECU  plan-1  C7   0.020
 ECU  plan-1  N14  0.020
 ECU  plan-1  N17  0.020
 ECU  plan-1  H3   0.020
 ECU  plan-1  H4   0.020
 ECU  plan-1  H2   0.020
 ECU  plan-2  C1   0.020
 ECU  plan-2  C2   0.020
 ECU  plan-2  C3   0.020
 ECU  plan-2  C4   0.020
 ECU  plan-2  C5   0.020
 ECU  plan-2  C6   0.020
 ECU  plan-2  C7   0.020
 ECU  plan-2  C8   0.020
 ECU  plan-2  C9   0.020
 ECU  plan-2  N10  0.020
 ECU  plan-2  N12  0.020
 ECU  plan-2  N14  0.020
 ECU  plan-2  O11  0.020
 ECU  plan-2  BR1  0.020
 ECU  plan-2  H1   0.020
 ECU  plan-2  H5   0.020
 ECU  plan-2  H6   0.020
 ECU  plan-3  C9   0.020
 ECU  plan-3  N12  0.020
 ECU  plan-3  H7   0.020
 ECU  plan-3  H8   0.020

