# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 10:24:24 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: [(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)CC1=CC(=O)Nc2cc(Br)cc(Br)c12
#
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
 L8J  L8J  '[(5,7-dibromo-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid'  ligand  24  18  .  2021-08-12  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_L8J
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
 L8J  C02   C   CR6    0  -0.126   2.7906   0.2278   0.3610
 L8J  C03   C   CR16   0  -0.207   2.0889  -0.9310   0.0455
 L8J  C04   C   CR6    0  -0.242   0.7423  -0.8422  -0.2530
 L8J  C06   C   CR16   0  -0.298   2.1851   1.4569   0.3112
 L8J  C07   C   CR6    0   0.408   0.8240   1.5267  -0.0007
 L8J  C08   C   CR6    0   0.068   0.0262   0.3760  -0.2073
 L8J  C09   C   C      0   0.268  -1.4162   0.5866  -0.3453
 L8J  C10   C   CH2    0  -0.834  -2.4277  -0.5139  -0.2202
 L8J  C15   C   C1     0  -0.541  -1.8631   1.8558  -0.5166
 L8J  C16   C   C      0   0.528  -1.0274   3.0276  -0.4580
 L8J  N18   N   NH1    0  -0.756   0.2711   2.7704  -0.1111
 L8J  O12   O   OP    -1  -0.893  -4.7812  -1.4731   0.5633
 L8J  O13   O   OP    -1  -0.892  -3.8451   0.5432   1.8584
 L8J  O14   O   O      0  -0.888  -4.7966   0.8566  -0.5111
 L8J  O17   O   O      0  -0.498  -1.4146   4.1779  -0.6346
 L8J  P11   P   P      0   1.191  -4.1233  -0.0901   0.4953
 L8J  BR01  BR  BR     0  -0.015   4.6150   0.1015   0.8015
 L8J  BR05  BR  BR     0  -0.022   0.0084  -2.4659  -0.8954
 L8J  H1    H   HCR6   0   0.300   2.5986  -1.8836   0.0102
 L8J  H2    H   HCR6   0   0.302   2.7351   2.3704   0.4980
 L8J  H3    H   HCH2   0   0.235  -2.5854  -0.9796  -1.1983
 L8J  H4    H   HCH2   0   0.220  -2.0330  -1.2998   0.4233
 L8J  H5    H   H      0   0.274  -2.9269   2.0187  -0.6406
 L8J  H6    H   HNH1   0   0.416   0.8771   3.5699   0.0193

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
 L8J  O14  P11   deloc     1.537  0.020  1.537
 L8J  O17  C16   double    1.226  0.020  1.226
 L8J  O12  P11   deloc     1.533  0.020  1.533
 L8J  P11  O13   deloc     1.529  0.020  1.529
 L8J  P11  C10   single    1.889  0.020  1.889
 L8J  C16  C15   single    1.441  0.020  1.441
 L8J  C16  N18   single    1.368  0.020  1.368
 L8J  C15  C09   double    1.356  0.020  1.356
 L8J  N18  C07   single    1.366  0.020  1.366
 L8J  C09  C10   single    1.500  0.020  1.500
 L8J  C09  C08   single    1.464  0.020  1.464
 L8J  C07  C08   aromatic  1.415  0.020  1.415
 L8J  C07  C06   aromatic  1.398  0.020  1.398
 L8J  C08  C04   aromatic  1.414  0.020  1.414
 L8J  C06  C02   aromatic  1.371  0.020  1.371
 L8J  C04  BR05  single    1.894  0.020  1.894
 L8J  C04  C03   aromatic  1.382  0.020  1.382
 L8J  C02  C03   aromatic  1.391  0.020  1.391
 L8J  C02  BR01  single    1.881  0.020  1.881
 L8J  C03  H1    single    0.930  0.020  1.080
 L8J  C06  H2    single    0.930  0.020  1.080
 L8J  C10  H3    single    0.970  0.020  1.090
 L8J  C10  H4    single    0.970  0.020  1.090
 L8J  C15  H5    single    0.930  0.020  1.080
 L8J  N18  H6    single    0.860  0.020  1.020

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
 L8J  BR01  C02  C06  119.81  3.000
 L8J  BR01  C02  C03  119.10  3.000
 L8J  C06   C02  C03  121.05  3.000
 L8J  H1    C03  C04  120.59  3.000
 L8J  H1    C03  C02  120.25  3.000
 L8J  C04   C03  C02  119.14  3.000
 L8J  BR05  C04  C08  123.59  3.000
 L8J  BR05  C04  C03  113.31  3.000
 L8J  C08   C04  C03  122.81  3.000
 L8J  H2    C06  C07  119.40  3.000
 L8J  H2    C06  C02  121.73  3.000
 L8J  C07   C06  C02  118.87  3.000
 L8J  N18   C07  C08  120.03  3.000
 L8J  C08   C07  C06  122.73  3.000
 L8J  N18   C07  C06  117.24  3.000
 L8J  C09   C08  C07  116.88  3.000
 L8J  C07   C08  C04  114.82  3.000
 L8J  C09   C08  C04  128.31  3.000
 L8J  C15   C09  C10  118.35  3.000
 L8J  C10   C09  C08  123.43  3.000
 L8J  C15   C09  C08  118.10  3.000
 L8J  H4    C10  H3   105.85  3.000
 L8J  H4    C10  P11  105.27  3.000
 L8J  H3    C10  P11  107.74  3.000
 L8J  H4    C10  C09  109.52  3.000
 L8J  H3    C10  C09  109.55  3.000
 L8J  P11   C10  C09  118.19  3.000
 L8J  H5    C15  C16  116.87  3.000
 L8J  H5    C15  C09  118.60  3.000
 L8J  C16   C15  C09  124.39  3.000
 L8J  O17   C16  N18  120.82  3.000
 L8J  N18   C16  C15  114.07  3.000
 L8J  O17   C16  C15  125.03  3.000
 L8J  H6    N18  C16  116.91  3.000
 L8J  H6    N18  C07  117.83  3.000
 L8J  C16   N18  C07  125.16  3.000
 L8J  O14   P11  O13  114.11  3.000
 L8J  O13   P11  O12  114.35  3.000
 L8J  O14   P11  O12  113.37  3.000
 L8J  O13   P11  C10  105.51  3.000
 L8J  O12   P11  C10  101.52  3.000
 L8J  O14   P11  C10  106.46  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
 L8J  CONST_01  C08   C07  C06  C02    0.00   0.0  0
 L8J  CONST_02  C08   C04  C03  C02    0.00   0.0  0
 L8J  CONST_03  C07   C08  C04  C03    0.00   0.0  0
 L8J  CONST_04  C07   C06  C02  C03    0.00   0.0  0
 L8J  CONST_05  C06   C07  C08  C04    0.00   0.0  0
 L8J  CONST_06  C06   C02  C03  C04    0.00   0.0  0
 L8J  CONST_07  C15   C16  N18  C07    0.00   0.0  0
 L8J  CONST_08  BR05  C04  C03  C02  180.00   0.0  0
 L8J  CONST_09  BR01  C02  C03  C04  180.00   0.0  0
 L8J  CONST_10  BR05  C04  C08  C07  180.00   0.0  0
 L8J  CONST_11  BR01  C02  C06  C07  180.00   0.0  0
 L8J  CONST_12  BR05  C04  C08  C09    0.00   0.0  0
 L8J  CONST_13  O17   C16  N18  C07  180.00   0.0  0
 L8J  CONST_14  H2    C06  C02  C03  180.00   0.0  0
 L8J  CONST_15  H1    C03  C02  C06  180.00   0.0  0
 L8J  CONST_16  H6    N18  C16  C15  180.00   0.0  0
 L8J  Var_01    P11   C10  C09  C08  147.56  30.0  3
 L8J  Var_02    O14   P11  C10  C09   65.91  30.0  3

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
 L8J  plan-1  C02   0.020
 L8J  plan-1  C03   0.020
 L8J  plan-1  C04   0.020
 L8J  plan-1  C06   0.020
 L8J  plan-1  C07   0.020
 L8J  plan-1  C08   0.020
 L8J  plan-1  C09   0.020
 L8J  plan-1  C10   0.020
 L8J  plan-1  C15   0.020
 L8J  plan-1  C16   0.020
 L8J  plan-1  N18   0.020
 L8J  plan-1  O17   0.020
 L8J  plan-1  BR01  0.020
 L8J  plan-1  BR05  0.020
 L8J  plan-1  H1    0.020
 L8J  plan-1  H2    0.020
 L8J  plan-1  H5    0.020
 L8J  plan-1  H6    0.020

