# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 22:07:03 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 2-amino-4-(1H-imidazol-1-yl)quinoline-6,8-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(n2ccnc2)c3cc(O)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
 96U  96U  2-amino-4-(1H-imidazol-1-yl)quinoline-6,8-diol  ligand  28  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_96U
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
 96U  C1   C  CR16  0  -0.518  -0.2217   1.6362   0.0123
 96U  C2   C  CR6   0   0.387  -1.3891   2.3622   0.0094
 96U  C3   C  CR16  0  -0.447  -2.6454   1.7272  -0.0800
 96U  C4   C  CR6   0   0.343  -2.7160   0.3610  -0.1456
 96U  C5   C  CR66  0   0.083  -1.5291  -0.4239  -0.1345
 96U  C6   C  CR66  0   0.100  -0.2851   0.2291  -0.0736
 96U  C7   C  CR6   0   0.420   0.8410  -0.6431  -0.0829
 96U  C8   C  CR16  0  -0.426   0.6744  -1.9932  -0.1085
 96U  C9   C  CR6   0   0.467  -0.6427  -2.5364  -0.1362
 96U  N10  N  N     0  -0.532  -1.6994  -1.7617  -0.1625
 96U  O11  O  OH1   0  -0.624  -3.8959  -0.2657  -0.2154
 96U  N12  N  NH2   0  -0.841  -0.8086  -3.8819  -0.1947
 96U  O13  O  OH1   0  -0.635  -1.4155   3.7071   0.0953
 96U  N14  N  NR5   0  -0.528   2.1463  -0.1129  -0.0507
 96U  C15  C  CR15  0  -0.113   3.1404  -0.4534   0.8341
 96U  C16  C  CR15  0  -0.210   4.2364   0.2484   0.4339
 96U  N17  N  N     0  -0.437   3.9443   0.9962  -0.6748
 96U  C18  C  CR15  0   0.075   2.6911   0.7601  -0.9397
 96U  H1   H  HCR6  0   0.274   0.7308   2.1437   0.1028
 96U  H2   H  HCR6  0   0.276  -3.5490   2.3244  -0.0829
 96U  H3   H  HCR6  0   0.295   1.5311  -2.6544  -0.1302
 96U  H4   H  HOH1  0   0.468  -3.7113  -1.2202  -0.2353
 96U  H5   H  HNH2  0   0.399  -0.0515  -4.4705   0.1084
 96U  H6   H  HNH2  0   0.390  -1.7285  -4.2405   0.0017
 96U  H7   H  HOH1  0   0.475  -0.5191   4.0551   0.1604
 96U  H8   H  HCR5  0   0.302   2.9691  -1.1300   1.6540
 96U  H9   H  HCR5  0   0.260   5.2150   0.2573   0.8878
 96U  H10  H  HCR5  0   0.297   2.1254   1.1644  -1.7655

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
 96U  N12  C9   single    1.357  0.020  1.357
 96U  C9   C8   aromatic  1.425  0.020  1.425
 96U  C9   N10  aromatic  1.311  0.020  1.311
 96U  C8   C7   aromatic  1.361  0.020  1.361
 96U  C15  C16  aromatic  1.362  0.020  1.362
 96U  C15  N14  aromatic  1.374  0.020  1.374
 96U  C16  N17  aromatic  1.369  0.020  1.369
 96U  N10  C5   aromatic  1.349  0.020  1.349
 96U  N14  C7   single    1.409  0.020  1.409
 96U  N14  C18  aromatic  1.360  0.020  1.360
 96U  C7   C6   aromatic  1.424  0.020  1.424
 96U  N17  C18  aromatic  1.302  0.020  1.302
 96U  C5   C6   aromatic  1.406  0.020  1.406
 96U  C5   C4   aromatic  1.423  0.020  1.423
 96U  C6   C1   aromatic  1.411  0.020  1.411
 96U  O11  C4   single    1.338  0.020  1.338
 96U  C4   C3   aromatic  1.370  0.020  1.370
 96U  C1   C2   aromatic  1.375  0.020  1.375
 96U  C3   C2   aromatic  1.410  0.020  1.410
 96U  C2   O13  single    1.348  0.020  1.348
 96U  C1   H1   single    0.930  0.020  1.080
 96U  C3   H2   single    0.930  0.020  1.080
 96U  C8   H3   single    0.930  0.020  1.080
 96U  O11  H4   single    0.850  0.020  0.980
 96U  N12  H5   single    0.890  0.020  1.040
 96U  N12  H6   single    0.890  0.020  1.040
 96U  O13  H7   single    0.850  0.020  0.980
 96U  C15  H8   single    0.930  0.020  1.080
 96U  C16  H9   single    0.930  0.020  1.080
 96U  C18  H10  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
 96U  H1   C1   C6   120.78  3.000
 96U  H1   C1   C2   119.97  3.000
 96U  C6   C1   C2   119.23  3.000
 96U  O13  C2   C3   115.84  3.000
 96U  O13  C2   C1   122.91  3.000
 96U  C3   C2   C1   121.25  3.000
 96U  H2   C3   C4   120.45  3.000
 96U  H2   C3   C2   119.67  3.000
 96U  C4   C3   C2   119.87  3.000
 96U  O11  C4   C5   118.53  3.000
 96U  O11  C4   C3   121.02  3.000
 96U  C5   C4   C3   120.45  3.000
 96U  N10  C5   C6   124.97  3.000
 96U  C6   C5   C4   118.82  3.000
 96U  N10  C5   C4   116.20  3.000
 96U  C7   C6   C5   114.50  3.000
 96U  C5   C6   C1   120.35  3.000
 96U  C7   C6   C1   125.13  3.000
 96U  N14  C7   C8   119.15  3.000
 96U  N14  C7   C6   120.12  3.000
 96U  C8   C7   C6   120.73  3.000
 96U  H3   C8   C9   119.89  3.000
 96U  H3   C8   C7   120.64  3.000
 96U  C9   C8   C7   119.46  3.000
 96U  N12  C9   N10  119.13  3.000
 96U  N10  C9   C8   121.35  3.000
 96U  N12  C9   C8   119.46  3.000
 96U  C9   N10  C5   118.95  3.000
 96U  H4   O11  C4   107.07  3.000
 96U  H6   N12  H5   114.88  3.000
 96U  H6   N12  C9   117.17  3.000
 96U  H5   N12  C9   118.38  3.000
 96U  H7   O13  C2   110.27  3.000
 96U  C18  N14  C15  106.87  3.000
 96U  C18  N14  C7   126.70  3.000
 96U  C15  N14  C7   126.28  3.000
 96U  H8   C15  C16  132.51  3.000
 96U  H8   C15  N14  122.08  3.000
 96U  C16  C15  N14  105.40  3.000
 96U  H9   C16  N17  121.99  3.000
 96U  H9   C16  C15  127.65  3.000
 96U  N17  C16  C15  110.35  3.000
 96U  C18  N17  C16  105.72  3.000
 96U  H10  C18  N17  126.29  3.000
 96U  H10  C18  N14  122.04  3.000
 96U  N17  C18  N14  111.65  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
 96U  CONST_01  C8   C7   C6   C1   180.00  0.0  0
 96U  CONST_02  N14  C7   C6   C1     0.00  0.0  0
 96U  CONST_03  N10  C5   C6   C1   180.00  0.0  0
 96U  CONST_04  C4   C5   C6   C1     0.00  0.0  0
 96U  CONST_05  C4   C3   C2   C1     0.00  0.0  0
 96U  CONST_06  C7   C6   C1   C2   180.00  0.0  0
 96U  CONST_07  C5   C6   C1   C2     0.00  0.0  0
 96U  CONST_08  C5   C4   C3   C2     0.00  0.0  0
 96U  CONST_09  N10  C5   C4   C3   180.00  0.0  0
 96U  CONST_10  C6   C5   C4   C3     0.00  0.0  0
 96U  CONST_11  C6   C1   C2   C3     0.00  0.0  0
 96U  CONST_12  C9   N10  C5   C4   180.00  0.0  0
 96U  CONST_13  C7   C6   C5   C4   180.00  0.0  0
 96U  CONST_14  C8   C9   N10  C5     0.00  0.0  0
 96U  CONST_15  C8   C7   C6   C5     0.00  0.0  0
 96U  CONST_16  N14  C7   C6   C5   180.00  0.0  0
 96U  CONST_17  C9   C8   C7   C6     0.00  0.0  0
 96U  CONST_20  C9   N10  C5   C6     0.00  0.0  0
 96U  CONST_21  N10  C9   C8   C7     0.00  0.0  0
 96U  CONST_22  C16  C15  N14  C7   180.00  0.0  0
 96U  CONST_23  N17  C18  N14  C7   180.00  0.0  0
 96U  CONST_24  N10  C5   C6   C7     0.00  0.0  0
 96U  CONST_27  N14  C7   C8   C9   180.00  0.0  0
 96U  CONST_28  N17  C16  C15  N14    0.00  0.0  0
 96U  CONST_29  C16  N17  C18  N14    0.00  0.0  0
 96U  CONST_30  C18  N17  C16  C15    0.00  0.0  0
 96U  CONST_31  N17  C18  N14  C15    0.00  0.0  0
 96U  CONST_32  C18  N14  C15  C16    0.00  0.0  0
 96U  CONST_33  O11  C4   C3   C2   180.00  0.0  0
 96U  CONST_34  O13  C2   C3   C4   180.00  0.0  0
 96U  CONST_35  N12  C9   N10  C5   180.00  0.0  0
 96U  CONST_36  O11  C4   C5   C6   180.00  0.0  0
 96U  CONST_37  O13  C2   C1   C6   180.00  0.0  0
 96U  CONST_38  N12  C9   C8   C7   180.00  0.0  0
 96U  CONST_39  O11  C4   C5   N10    0.00  0.0  0
 96U  CONST_40  H2   C3   C2   C1   180.00  0.0  0
 96U  CONST_41  H1   C1   C2   C3   180.00  0.0  0
 96U  CONST_42  H3   C8   C7   C6   180.00  0.0  0
 96U  CONST_43  H8   C15  N14  C7     0.00  0.0  0
 96U  CONST_44  H10  C18  N14  C7     0.00  0.0  0
 96U  CONST_45  H9   C16  C15  N14  180.00  0.0  0
 96U  CONST_47  H6   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
 96U  plan-1  C7   0.020
 96U  plan-1  N14  0.020
 96U  plan-1  C15  0.020
 96U  plan-1  C16  0.020
 96U  plan-1  N17  0.020
 96U  plan-1  C18  0.020
 96U  plan-1  H8   0.020
 96U  plan-1  H9   0.020
 96U  plan-1  H10  0.020
 96U  plan-2  C1   0.020
 96U  plan-2  C2   0.020
 96U  plan-2  C3   0.020
 96U  plan-2  C4   0.020
 96U  plan-2  C5   0.020
 96U  plan-2  C6   0.020
 96U  plan-2  C7   0.020
 96U  plan-2  C8   0.020
 96U  plan-2  C9   0.020
 96U  plan-2  N10  0.020
 96U  plan-2  O11  0.020
 96U  plan-2  N12  0.020
 96U  plan-2  O13  0.020
 96U  plan-2  N14  0.020
 96U  plan-2  H1   0.020
 96U  plan-2  H2   0.020
 96U  plan-2  H3   0.020
 96U  plan-3  C9   0.020
 96U  plan-3  N12  0.020
 96U  plan-3  H5   0.020
 96U  plan-3  H6   0.020

