# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 22:54:11 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 5-bromoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1cccc2ncccc12
#
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
 4XH  4XH  '5-bromoquinoline         '  ligand  17  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4XH
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
 4XH  C1   C   CR16  0  -0.261  -0.7175  -2.6296   0.0320
 4XH  C2   C   CR16  0  -0.317  -1.9883   2.1941   0.0096
 4XH  C3   C   CR16  0  -0.185  -0.7633   1.5915   0.0047
 4XH  C4   C   CR16  0  -0.285  -1.9019  -1.9501   0.0354
 4XH  C5   C   CR16  0  -0.234   0.5096  -1.9380   0.0194
 4XH  C6   C   CR16  0  -0.076  -3.1441   1.3891   0.0225
 4XH  C7   C   CR66  0   0.150  -0.6841   0.1806   0.0128
 4XH  C8   C   CR66  0   0.205  -1.9122  -0.5376   0.0260
 4XH  C9   C   CR6   0  -0.197   0.5189  -0.5705   0.0100
 4XH  N10  N   N     0  -0.429  -3.1142   0.0847   0.0303
 4XH  BR   BR  BR    0  -0.032   2.1891   0.3136  -0.0076
 4XH  H1   H   HCR6  0   0.276  -0.7064  -3.7109   0.0384
 4XH  H4   H   HCR6  0   0.270  -2.8489  -2.4733   0.0460
 4XH  H5   H   HCR6  0   0.287   1.4328  -2.5013   0.0179
 4XH  H2   H   HCR6  0   0.280  -2.0804   3.2709   0.0042
 4XH  H3   H   HCR6  0   0.277   0.1310   2.1993  -0.0053
 4XH  H6   H   HCR6  0   0.271  -4.1232   1.8563   0.0256

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
 4XH  C1  C4   aromatic  1.365  0.020  1.365
 4XH  C1  C5   aromatic  1.409  0.020  1.409
 4XH  C2  C3   aromatic  1.365  0.020  1.365
 4XH  C2  C6   aromatic  1.409  0.020  1.409
 4XH  C3  C7   aromatic  1.413  0.020  1.413
 4XH  C4  C8   aromatic  1.413  0.020  1.413
 4XH  C5  C9   aromatic  1.367  0.020  1.367
 4XH  C6  N10  aromatic  1.305  0.020  1.305
 4XH  C7  C8   aromatic  1.423  0.020  1.423
 4XH  C7  C9   aromatic  1.418  0.020  1.418
 4XH  C8  N10  aromatic  1.354  0.020  1.354
 4XH  C9  BR   single    1.890  0.020  1.890
 4XH  C1  H1   single    0.930  0.020  1.080
 4XH  C4  H4   single    0.930  0.020  1.080
 4XH  C5  H5   single    0.930  0.020  1.080
 4XH  C2  H2   single    0.930  0.020  1.080
 4XH  C3  H3   single    0.930  0.020  1.080
 4XH  C6  H6   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
 4XH  H1   C1   C5   118.82  3.000
 4XH  H1   C1   C4   120.43  3.000
 4XH  C5   C1   C4   120.75  3.000
 4XH  H2   C2   C6   119.97  3.000
 4XH  H2   C2   C3   121.08  3.000
 4XH  C6   C2   C3   118.95  3.000
 4XH  H3   C3   C7   121.00  3.000
 4XH  H3   C3   C2   119.60  3.000
 4XH  C7   C3   C2   119.40  3.000
 4XH  H4   C4   C8   118.50  3.000
 4XH  H4   C4   C1   121.24  3.000
 4XH  C8   C4   C1   120.26  3.000
 4XH  H5   C5   C9   121.00  3.000
 4XH  H5   C5   C1   119.20  3.000
 4XH  C9   C5   C1   119.80  3.000
 4XH  H6   C6   N10  116.83  3.000
 4XH  H6   C6   C2   119.63  3.000
 4XH  N10  C6   C2   123.54  3.000
 4XH  C9   C7   C8   117.70  3.000
 4XH  C9   C7   C3   125.19  3.000
 4XH  C8   C7   C3   117.11  3.000
 4XH  N10  C8   C7   122.30  3.000
 4XH  N10  C8   C4   117.79  3.000
 4XH  C7   C8   C4   119.91  3.000
 4XH  BR   C9   C7   120.12  3.000
 4XH  BR   C9   C5   118.29  3.000
 4XH  C7   C9   C5   121.59  3.000
 4XH  C8   N10  C6   118.69  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
 4XH  CONST_01  C7   C8   C4   C1    0.00  0.0  0
 4XH  CONST_02  N10  C8   C4   C1  180.00  0.0  0
 4XH  CONST_03  C7   C9   C5   C1    0.00  0.0  0
 4XH  CONST_04  C8   C7   C3   C2    0.00  0.0  0
 4XH  CONST_05  C9   C7   C3   C2  180.00  0.0  0
 4XH  CONST_06  C8   N10  C6   C2    0.00  0.0  0
 4XH  CONST_07  N10  C6   C2   C3    0.00  0.0  0
 4XH  CONST_08  C4   C8   C7   C3  180.00  0.0  0
 4XH  CONST_09  N10  C8   C7   C3    0.00  0.0  0
 4XH  CONST_10  C5   C9   C7   C3  180.00  0.0  0
 4XH  CONST_11  C9   C5   C1   C4    0.00  0.0  0
 4XH  CONST_12  C9   C7   C8   C4    0.00  0.0  0
 4XH  CONST_13  C6   N10  C8   C4  180.00  0.0  0
 4XH  CONST_14  C8   C4   C1   C5    0.00  0.0  0
 4XH  CONST_15  C8   C7   C9   C5    0.00  0.0  0
 4XH  CONST_16  C7   C3   C2   C6    0.00  0.0  0
 4XH  CONST_17  C7   C8   N10  C6    0.00  0.0  0
 4XH  CONST_18  N10  C8   C7   C9  180.00  0.0  0
 4XH  CONST_19  BR   C9   C5   C1  180.00  0.0  0
 4XH  CONST_20  BR   C9   C7   C3    0.00  0.0  0
 4XH  CONST_21  BR   C9   C7   C8  180.00  0.0  0
 4XH  CONST_22  H6   C6   C2   C3  180.00  0.0  0
 4XH  CONST_23  H5   C5   C1   C4  180.00  0.0  0
 4XH  CONST_24  H4   C4   C1   C5  180.00  0.0  0
 4XH  CONST_25  H3   C3   C2   C6  180.00  0.0  0
 4XH  CONST_26  H2   C2   C3   C7  180.00  0.0  0
 4XH  CONST_27  H1   C1   C4   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
 4XH  plan-1  C1   0.020
 4XH  plan-1  C2   0.020
 4XH  plan-1  C3   0.020
 4XH  plan-1  C4   0.020
 4XH  plan-1  C5   0.020
 4XH  plan-1  C6   0.020
 4XH  plan-1  C7   0.020
 4XH  plan-1  C8   0.020
 4XH  plan-1  C9   0.020
 4XH  plan-1  N10  0.020
 4XH  plan-1  BR   0.020
 4XH  plan-1  H1   0.020
 4XH  plan-1  H4   0.020
 4XH  plan-1  H5   0.020
 4XH  plan-1  H2   0.020
 4XH  plan-1  H3   0.020
 4XH  plan-1  H6   0.020

