# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:29:17 2022
#   Inital geometry file: a 52 line input string
#   Ligand name: phenyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)Oc1ccccc1
#
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
 HPS  HPS  'phenyl dihydrogen phosphate'  ligand  16  11  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HPS
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
 HPS  C1   C  CR16   0  -0.200  -1.0983   0.3422  -2.5845
 HPS  C2   C  CR16   0  -0.332   0.0154   0.3359  -3.4158
 HPS  C3   C  CR16   0  -0.248   1.2462  -0.0253  -2.8813
 HPS  C4   C  CR16   0  -0.407   1.3604  -0.3680  -1.5417
 HPS  C5   C  CR6    0   0.495   0.2432  -0.3623  -0.6982
 HPS  C6   C  CR16   0  -0.309  -0.9949   0.0028  -1.2432
 HPS  O12  O  O2     0  -0.668   0.3987  -0.7479   0.5691
 HPS  P13  P  P      0   1.182  -0.2965   0.1299   1.9208
 HPS  O14  O  OP    -1  -0.923   0.4656  -0.5325   3.0531
 HPS  O15  O  OP    -1  -0.914  -1.7833  -0.1889   1.8679
 HPS  O16  O  O      0  -0.817   0.0684   1.5715   1.6239
 HPS  H1   H  HCR6   0   0.234  -2.0682   0.6102  -2.9862
 HPS  H2   H  HCR6   0   0.242  -0.0749   0.6002  -4.4614
 HPS  H3   H  HCR6   0   0.255   2.1277  -0.0365  -3.5106
 HPS  H4   H  HCR6   0   0.205   2.3232  -0.6559  -1.1359
 HPS  H6   H  HCR6   0   0.204  -1.8666   0.0127  -0.6036

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
 HPS  C1   C2   aromatic  1.390  0.020  1.390
 HPS  C1   C6   aromatic  1.387  0.020  1.387
 HPS  C1   H1   single    0.930  0.020  1.080
 HPS  C2   C3   aromatic  1.390  0.020  1.390
 HPS  C2   H2   single    0.930  0.020  1.080
 HPS  C3   C4   aromatic  1.387  0.020  1.387
 HPS  C3   H3   single    0.930  0.020  1.080
 HPS  C4   C5   aromatic  1.400  0.020  1.400
 HPS  C4   H4   single    0.930  0.020  1.080
 HPS  C5   C6   aromatic  1.401  0.020  1.401
 HPS  C5   O12  single    1.334  0.020  1.334
 HPS  C6   H6   single    0.930  0.020  1.080
 HPS  O12  P13  single    1.755  0.020  1.755
 HPS  P13  O14  deloc     1.517  0.020  1.517
 HPS  P13  O15  deloc     1.522  0.020  1.522
 HPS  P13  O16  deloc     1.516  0.020  1.516

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
 HPS  H1   C1   C6   119.06  3.000
 HPS  H1   C1   C2   119.78  3.000
 HPS  C6   C1   C2   121.16  3.000
 HPS  H2   C2   C3   120.60  3.000
 HPS  H2   C2   C1   120.66  3.000
 HPS  C3   C2   C1   118.75  3.000
 HPS  H3   C3   C4   119.43  3.000
 HPS  H3   C3   C2   120.01  3.000
 HPS  C4   C3   C2   120.56  3.000
 HPS  H4   C4   C5   118.97  3.000
 HPS  H4   C4   C3   120.02  3.000
 HPS  C5   C4   C3   121.00  3.000
 HPS  O12  C5   C6   123.23  3.000
 HPS  O12  C5   C4   118.57  3.000
 HPS  C6   C5   C4   118.16  3.000
 HPS  H6   C6   C5   119.00  3.000
 HPS  H6   C6   C1   120.63  3.000
 HPS  C5   C6   C1   120.37  3.000
 HPS  P13  O12  C5   122.75  3.000
 HPS  O16  P13  O15  115.31  3.000
 HPS  O16  P13  O14  116.13  3.000
 HPS  O15  P13  O14  115.17  3.000
 HPS  O16  P13  O12  103.26  3.000
 HPS  O15  P13  O12  104.80  3.000
 HPS  O14  P13  O12   99.06  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
 HPS  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 HPS  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 HPS  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 HPS  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 HPS  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 HPS  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 HPS  CONST_07  O12  C5   C6   C1   180.00   0.0  0
 HPS  CONST_08  O12  C5   C4   C3   180.00   0.0  0
 HPS  CONST_09  H3   C3   C2   C1   180.00   0.0  0
 HPS  CONST_10  H6   C6   C1   C2   180.00   0.0  0
 HPS  CONST_11  H4   C4   C3   C2   180.00   0.0  0
 HPS  CONST_12  H1   C1   C2   C3   180.00   0.0  0
 HPS  CONST_13  H2   C2   C3   C4   180.00   0.0  0
 HPS  Var_01    O14  P13  O12  C5  -166.85  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
 HPS  plan-1  C1   0.020
 HPS  plan-1  C2   0.020
 HPS  plan-1  C3   0.020
 HPS  plan-1  C4   0.020
 HPS  plan-1  C5   0.020
 HPS  plan-1  C6   0.020
 HPS  plan-1  O12  0.020
 HPS  plan-1  H1   0.020
 HPS  plan-1  H2   0.020
 HPS  plan-1  H3   0.020
 HPS  plan-1  H4   0.020
 HPS  plan-1  H6   0.020

