# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 14:38:08 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(cc(c1)c2ccc3cccnc3c2)c4ccc5ncccc5c4
#
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
 U3M  U3M  '3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid'  ligand  44  29  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_U3M
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
 U3M  N    N  N      0  -0.430  -6.0978  -2.3878  -0.0211
 U3M  C    C  CR16   0  -0.185  -5.9136   0.1485   1.1486
 U3M  O    O  OC    -1  -0.589   1.1722   4.5322  -1.0623
 U3M  C1   C  CR16   0  -0.328  -7.0685  -0.5765   1.2192
 U3M  C10  C  CR16   0  -0.373  -1.1798   1.8137  -0.6300
 U3M  C11  C  CR6    0  -0.063   0.0276   2.4948  -0.7263
 U3M  C12  C  C      0   0.406   0.0498   4.0001  -0.9773
 U3M  C13  C  CR16   0  -0.390  -0.0131  -0.2575  -0.3097
 U3M  C14  C  CR6    0   0.136   1.2100   0.4039  -0.3964
 U3M  C15  C  CR16   0  -0.371   1.2142   1.7817  -0.6074
 U3M  C16  C  CR6    0   0.083   2.4748  -0.3449  -0.2523
 U3M  C17  C  CR16   0  -0.307   2.5982  -1.6485  -0.7988
 U3M  C18  C  CR16   0  -0.296   3.7583  -2.3586  -0.6752
 U3M  C19  C  CR16   0  -0.368   3.5478   0.2020   0.4111
 U3M  C2   C  CR16   0  -0.082  -7.1072  -1.8489   0.6100
 U3M  C20  C  CR66   0   0.236   4.7589  -0.5080   0.5550
 U3M  C21  C  CR66   0   0.058   4.8671  -1.8091   0.0058
 U3M  C22  C  CR16   0  -0.081   6.8956  -0.5842   1.3576
 U3M  C23  C  CR16   0  -0.329   7.1077  -1.8823   0.8467
 U3M  C24  C  CR16   0  -0.181   6.0902  -2.4931   0.1702
 U3M  C3   C  CR66   0   0.195  -4.9435  -1.6844  -0.0986
 U3M  C4   C  CR66   0   0.099  -4.7997  -0.3957   0.4711
 U3M  C5   C  CR16   0  -0.280  -3.8382  -2.2520  -0.7718
 U3M  C6   C  CR16   0  -0.306  -2.6583  -1.5699  -0.8667
 U3M  C7   C  CR6    0   0.087  -2.5027  -0.2781  -0.3015
 U3M  C8   C  CR16   0  -0.388  -3.5705   0.2863   0.3550
 U3M  C9   C  CR6    0   0.135  -1.2160   0.4365  -0.4192
 U3M  N1   N  N      0  -0.435   5.7794   0.0813   1.2253
 U3M  O1   O  O      0  -0.589  -1.0569   4.5628  -1.0736
 U3M  H    H  HCR6   0   0.273  -5.8387   1.1295   1.6021
 U3M  H1   H  HCR6   0   0.273  -7.9438  -0.1977   1.7281
 U3M  H6   H  HCR6   0   0.246  -2.1025   2.3681  -0.7442
 U3M  H7   H  HCR6   0   0.257  -0.0308  -1.3218  -0.1088
 U3M  H8   H  HCR6   0   0.246   2.1528   2.3122  -0.7042
 U3M  H9   H  HCR6   0   0.260   1.7672  -2.0800  -1.3419
 U3M  H10  H  HCR6   0   0.264   3.8412  -3.3486  -1.1067
 U3M  H11  H  HCR6   0   0.257   3.4822   1.1858   0.8591
 U3M  H2   H  HCR6   0   0.265  -8.0206  -2.4329   0.6557
 U3M  H12  H  HCR6   0   0.265   7.6962  -0.0895   1.8978
 U3M  H13  H  HCR6   0   0.273   8.0612  -2.3693   0.9968
 U3M  H14  H  HCR6   0   0.274   6.2091  -3.4895  -0.2375
 U3M  H3   H  HCR6   0   0.262  -3.9494  -3.2323  -1.2172
 U3M  H4   H  HCR6   0   0.261  -1.8314  -2.0172  -1.4040
 U3M  H5   H  HCR6   0   0.261  -3.4755   1.2623   0.8165

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
 U3M  N    C2   aromatic  1.307  0.020  1.307
 U3M  N    C3   aromatic  1.354  0.020  1.354
 U3M  C2   C1   aromatic  1.411  0.020  1.411
 U3M  C3   C5   aromatic  1.413  0.020  1.413
 U3M  C3   C4   aromatic  1.416  0.020  1.416
 U3M  C1   C    aromatic  1.365  0.020  1.365
 U3M  C5   C6   aromatic  1.366  0.020  1.366
 U3M  O1   C12  deloc     1.245  0.020  1.245
 U3M  C    C4   aromatic  1.413  0.020  1.413
 U3M  C4   C8   aromatic  1.411  0.020  1.411
 U3M  C6   C7   aromatic  1.419  0.020  1.419
 U3M  C10  C11  aromatic  1.390  0.020  1.390
 U3M  C10  C9   aromatic  1.394  0.020  1.394
 U3M  C12  C11  single    1.526  0.020  1.526
 U3M  C12  O    deloc     1.245  0.020  1.245
 U3M  C8   C7   aromatic  1.375  0.020  1.375
 U3M  C7   C9   single    1.477  0.020  1.477
 U3M  C11  C15  aromatic  1.389  0.020  1.389
 U3M  C9   C13  aromatic  1.393  0.020  1.393
 U3M  C15  C14  aromatic  1.394  0.020  1.394
 U3M  C13  C14  aromatic  1.393  0.020  1.393
 U3M  C14  C16  single    1.477  0.020  1.477
 U3M  C16  C19  aromatic  1.375  0.020  1.375
 U3M  C16  C17  aromatic  1.419  0.020  1.419
 U3M  C19  C20  aromatic  1.411  0.020  1.411
 U3M  C17  C18  aromatic  1.366  0.020  1.366
 U3M  C20  N1   aromatic  1.356  0.020  1.356
 U3M  C20  C21  aromatic  1.416  0.020  1.416
 U3M  N1   C22  aromatic  1.306  0.020  1.306
 U3M  C18  C21  aromatic  1.412  0.020  1.412
 U3M  C21  C24  aromatic  1.411  0.020  1.411
 U3M  C22  C23  aromatic  1.411  0.020  1.411
 U3M  C24  C23  aromatic  1.366  0.020  1.366
 U3M  C    H    single    0.930  0.020  1.080
 U3M  C1   H1   single    0.930  0.020  1.080
 U3M  C10  H6   single    0.930  0.020  1.080
 U3M  C13  H7   single    0.930  0.020  1.080
 U3M  C15  H8   single    0.930  0.020  1.080
 U3M  C17  H9   single    0.930  0.020  1.080
 U3M  C18  H10  single    0.930  0.020  1.080
 U3M  C19  H11  single    0.930  0.020  1.080
 U3M  C2   H2   single    0.930  0.020  1.080
 U3M  C22  H12  single    0.930  0.020  1.080
 U3M  C23  H13  single    0.930  0.020  1.080
 U3M  C24  H14  single    0.930  0.020  1.080
 U3M  C5   H3   single    0.930  0.020  1.080
 U3M  C6   H4   single    0.930  0.020  1.080
 U3M  C8   H5   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
 U3M  C3   N    C2   118.16  3.000
 U3M  H    C    C4   119.68  3.000
 U3M  H    C    C1   121.17  3.000
 U3M  C4   C    C1   119.15  3.000
 U3M  H1   C1   C2   119.80  3.000
 U3M  H1   C1   C    121.54  3.000
 U3M  C2   C1   C    118.66  3.000
 U3M  H6   C10  C9   120.00  3.000
 U3M  H6   C10  C11  118.83  3.000
 U3M  C9   C10  C11  121.16  3.000
 U3M  C15  C11  C12  120.52  3.000
 U3M  C15  C11  C10  118.98  3.000
 U3M  C12  C11  C10  120.49  3.000
 U3M  O1   C12  C11  116.45  3.000
 U3M  C11  C12  O    116.48  3.000
 U3M  O1   C12  O    127.07  3.000
 U3M  H7   C13  C9   119.34  3.000
 U3M  H7   C13  C14  119.49  3.000
 U3M  C9   C13  C14  121.11  3.000
 U3M  C16  C14  C15  120.89  3.000
 U3M  C16  C14  C13  120.34  3.000
 U3M  C15  C14  C13  118.77  3.000
 U3M  H8   C15  C14  120.04  3.000
 U3M  H8   C15  C11  118.77  3.000
 U3M  C14  C15  C11  121.18  3.000
 U3M  C19  C16  C17  118.91  3.000
 U3M  C17  C16  C14  120.18  3.000
 U3M  C19  C16  C14  120.91  3.000
 U3M  H9   C17  C18  119.36  3.000
 U3M  H9   C17  C16  119.52  3.000
 U3M  C18  C17  C16  121.11  3.000
 U3M  H10  C18  C21  119.18  3.000
 U3M  H10  C18  C17  120.28  3.000
 U3M  C21  C18  C17  120.54  3.000
 U3M  H11  C19  C20  117.82  3.000
 U3M  H11  C19  C16  120.91  3.000
 U3M  C20  C19  C16  121.26  3.000
 U3M  H2   C2   C1   119.35  3.000
 U3M  H2   C2   N    116.66  3.000
 U3M  C1   C2   N    124.00  3.000
 U3M  N1   C20  C21  122.24  3.000
 U3M  C21  C20  C19  119.21  3.000
 U3M  N1   C20  C19  118.54  3.000
 U3M  C24  C21  C20  117.79  3.000
 U3M  C24  C21  C18  123.24  3.000
 U3M  C20  C21  C18  118.97  3.000
 U3M  H12  C22  N1   116.66  3.000
 U3M  H12  C22  C23  119.26  3.000
 U3M  N1   C22  C23  124.08  3.000
 U3M  H13  C23  C24  121.62  3.000
 U3M  H13  C23  C22  119.78  3.000
 U3M  C24  C23  C22  118.60  3.000
 U3M  H14  C24  C23  121.07  3.000
 U3M  H14  C24  C21  119.81  3.000
 U3M  C23  C24  C21  119.12  3.000
 U3M  C5   C3   C4   118.53  3.000
 U3M  C4   C3   N    122.42  3.000
 U3M  C5   C3   N    119.04  3.000
 U3M  C8   C4   C3   119.68  3.000
 U3M  C8   C4   C    122.71  3.000
 U3M  C3   C4   C    117.61  3.000
 U3M  H3   C5   C6   120.82  3.000
 U3M  H3   C5   C3   118.64  3.000
 U3M  C6   C5   C3   120.54  3.000
 U3M  H4   C6   C7   119.35  3.000
 U3M  H4   C6   C5   119.20  3.000
 U3M  C7   C6   C5   121.44  3.000
 U3M  C9   C7   C8   121.08  3.000
 U3M  C9   C7   C6   120.30  3.000
 U3M  C8   C7   C6   118.62  3.000
 U3M  H5   C8   C7   120.33  3.000
 U3M  H5   C8   C4   118.47  3.000
 U3M  C7   C8   C4   121.18  3.000
 U3M  C7   C9   C13  120.34  3.000
 U3M  C13  C9   C10  118.80  3.000
 U3M  C7   C9   C10  120.86  3.000
 U3M  C22  N1   C20  118.16  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
 U3M  CONST_01  C    C1   C2   N       0.00   0.0  0
 U3M  CONST_02  C6   C5   C3   N     180.00   0.0  0
 U3M  CONST_03  C    C4   C3   N       0.00   0.0  0
 U3M  CONST_04  C8   C4   C3   N     180.00   0.0  0
 U3M  CONST_05  C5   C3   C4   C     180.00   0.0  0
 U3M  CONST_06  C7   C8   C4   C     180.00   0.0  0
 U3M  CONST_07  C3   N    C2   C1      0.00   0.0  0
 U3M  CONST_08  C3   C4   C    C1      0.00   0.0  0
 U3M  CONST_09  C8   C4   C    C1    180.00   0.0  0
 U3M  CONST_10  C14  C15  C11  C10     0.00   0.0  0
 U3M  CONST_13  C14  C13  C9   C10     0.00   0.0  0
 U3M  CONST_14  C7   C9   C10  C11   180.00   0.0  0
 U3M  CONST_15  C13  C9   C10  C11     0.00   0.0  0
 U3M  CONST_16  C13  C14  C15  C11     0.00   0.0  0
 U3M  CONST_17  C16  C14  C15  C11   180.00   0.0  0
 U3M  CONST_22  C7   C9   C13  C14   180.00   0.0  0
 U3M  CONST_23  C20  C19  C16  C14   180.00   0.0  0
 U3M  CONST_24  C18  C17  C16  C14   180.00   0.0  0
 U3M  CONST_25  C9   C10  C11  C15     0.00   0.0  0
 U3M  CONST_26  C9   C13  C14  C15     0.00   0.0  0
 U3M  CONST_29  C9   C13  C14  C16   180.00   0.0  0
 U3M  CONST_30  N1   C20  C19  C16   180.00   0.0  0
 U3M  CONST_31  C21  C20  C19  C16     0.00   0.0  0
 U3M  CONST_32  C21  C18  C17  C16     0.00   0.0  0
 U3M  CONST_33  C20  C19  C16  C17     0.00   0.0  0
 U3M  CONST_34  C20  C21  C18  C17     0.00   0.0  0
 U3M  CONST_35  C24  C21  C18  C17   180.00   0.0  0
 U3M  CONST_36  C19  C16  C17  C18     0.00   0.0  0
 U3M  CONST_37  C19  C20  C21  C18     0.00   0.0  0
 U3M  CONST_38  N1   C20  C21  C18   180.00   0.0  0
 U3M  CONST_39  C23  C24  C21  C18   180.00   0.0  0
 U3M  CONST_40  C22  N1   C20  C19   180.00   0.0  0
 U3M  CONST_41  C24  C21  C20  C19   180.00   0.0  0
 U3M  CONST_42  C5   C3   N    C2    180.00   0.0  0
 U3M  CONST_43  C4   C3   N    C2      0.00   0.0  0
 U3M  CONST_44  C4   C    C1   C2      0.00   0.0  0
 U3M  CONST_45  C23  C22  N1   C20     0.00   0.0  0
 U3M  CONST_46  C23  C24  C21  C20     0.00   0.0  0
 U3M  CONST_47  C22  N1   C20  C21     0.00   0.0  0
 U3M  CONST_48  C22  C23  C24  C21     0.00   0.0  0
 U3M  CONST_49  N1   C20  C21  C24     0.00   0.0  0
 U3M  CONST_50  N1   C22  C23  C24     0.00   0.0  0
 U3M  CONST_51  C7   C6   C5   C3      0.00   0.0  0
 U3M  CONST_52  C7   C8   C4   C3      0.00   0.0  0
 U3M  CONST_53  C6   C5   C3   C4      0.00   0.0  0
 U3M  CONST_54  C6   C7   C8   C4      0.00   0.0  0
 U3M  CONST_55  C9   C7   C8   C4    180.00   0.0  0
 U3M  CONST_56  C8   C4   C3   C5      0.00   0.0  0
 U3M  CONST_57  C8   C7   C6   C5      0.00   0.0  0
 U3M  CONST_58  C9   C7   C6   C5    180.00   0.0  0
 U3M  CONST_59  C9   C10  C11  C12   180.00   0.0  0
 U3M  CONST_60  C14  C15  C11  C12   180.00   0.0  0
 U3M  CONST_61  H1   C1   C2   N     180.00   0.0  0
 U3M  CONST_62  H3   C5   C3   N       0.00   0.0  0
 U3M  CONST_63  H2   C2   C1   C     180.00   0.0  0
 U3M  CONST_64  H5   C8   C4   C       0.00   0.0  0
 U3M  CONST_65  H8   C15  C11  C10   180.00   0.0  0
 U3M  CONST_66  H7   C13  C9   C10   180.00   0.0  0
 U3M  CONST_67  H6   C10  C9   C13   180.00   0.0  0
 U3M  CONST_68  H11  C19  C16  C14     0.00   0.0  0
 U3M  CONST_69  H9   C17  C16  C14     0.00   0.0  0
 U3M  CONST_70  H10  C18  C17  C16   180.00   0.0  0
 U3M  CONST_71  H14  C24  C21  C18     0.00   0.0  0
 U3M  CONST_72  H    C    C1   C2    180.00   0.0  0
 U3M  CONST_73  H12  C22  N1   C20   180.00   0.0  0
 U3M  CONST_74  H13  C23  C24  C21   180.00   0.0  0
 U3M  CONST_75  H4   C6   C5   C3    180.00   0.0  0
 U3M  Var_01    C10  C11  C12  O    -179.37  30.0  2

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
 U3M  plan-1  C10  0.020
 U3M  plan-1  C11  0.020
 U3M  plan-1  C12  0.020
 U3M  plan-1  C13  0.020
 U3M  plan-1  C14  0.020
 U3M  plan-1  C15  0.020
 U3M  plan-1  C16  0.020
 U3M  plan-1  C7   0.020
 U3M  plan-1  C9   0.020
 U3M  plan-1  H6   0.020
 U3M  plan-1  H7   0.020
 U3M  plan-1  H8   0.020
 U3M  plan-2  N    0.020
 U3M  plan-2  C    0.020
 U3M  plan-2  C1   0.020
 U3M  plan-2  C2   0.020
 U3M  plan-2  C3   0.020
 U3M  plan-2  C4   0.020
 U3M  plan-2  C5   0.020
 U3M  plan-2  C6   0.020
 U3M  plan-2  C7   0.020
 U3M  plan-2  C8   0.020
 U3M  plan-2  C9   0.020
 U3M  plan-2  H    0.020
 U3M  plan-2  H1   0.020
 U3M  plan-2  H2   0.020
 U3M  plan-2  H3   0.020
 U3M  plan-2  H4   0.020
 U3M  plan-2  H5   0.020
 U3M  plan-3  C14  0.020
 U3M  plan-3  C16  0.020
 U3M  plan-3  C17  0.020
 U3M  plan-3  C18  0.020
 U3M  plan-3  C19  0.020
 U3M  plan-3  C20  0.020
 U3M  plan-3  C21  0.020
 U3M  plan-3  C22  0.020
 U3M  plan-3  C23  0.020
 U3M  plan-3  C24  0.020
 U3M  plan-3  N1   0.020
 U3M  plan-3  H9   0.020
 U3M  plan-3  H10  0.020
 U3M  plan-3  H11  0.020
 U3M  plan-3  H12  0.020
 U3M  plan-3  H13  0.020
 U3M  plan-3  H14  0.020
 U3M  plan-4  O    0.020
 U3M  plan-4  C11  0.020
 U3M  plan-4  C12  0.020
 U3M  plan-4  O1   0.020

