# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 20:58:03 2021
#   Inital geometry file: a 59 line input string
#   Ligand name: 2-formylphenyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)Oc1ccccc1C=O
#
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
 262  262  '2-formylphenyl dihydrogen phosphate'  ligand  20  13  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_262
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
 262  C1   C  CR16  0  -0.286  17.1905  24.4974  19.4724
 262  C2   C  CR16  0  -0.245  17.9451  24.9235  20.5517
 262  C3   C  CR16  0  -0.240  17.8471  26.2434  20.9688
 262  C4   C  CR16  0  -0.311  17.0060  27.1324  20.3113
 262  C5   C  CR6   0   0.368  16.2583  26.6959  19.2315
 262  C6   C  CR6   0  -0.079  16.3412  25.3707  18.7925
 262  C7   C  C1    0   0.127  15.5843  24.8163  17.6570
 262  O8   O  O2    0  -0.597  15.3976  27.5627  18.6135
 262  P9   P  P     0   1.441  15.9487  28.6907  17.6002
 262  O10  O  OH1   0  -0.718  14.5600  28.9887  16.8937
 262  O11  O  OH1   0  -0.731  16.8098  27.8509  16.5558
 262  O14  O  O     0  -0.689  16.6545  29.8256  18.2240
 262  O12  O  O     0  -0.369  14.8031  25.4087  16.9532
 262  H1   H  HCR6  0   0.278  17.2571  23.4682  19.1396
 262  H2   H  HCR6  0   0.273  18.6015  24.2348  21.0649
 262  H3   H  HCR6  0   0.279  18.4270  26.5909  21.8135
 262  H4   H  HCR6  0   0.287  16.9227  28.1573  20.6475
 262  H7   H  H     0   0.201  15.7961  23.7453  17.4862
 262  H10  H  HOH1  0   0.508  14.5228  29.8505  16.4563
 262  H11  H  HOH1  0   0.504  17.7041  28.1913  16.4194

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
 262  C1   C2   aromatic  1.384  0.020  1.384
 262  C1   C6   aromatic  1.395  0.020  1.395
 262  C1   H1   single    0.930  0.020  1.080
 262  C2   C3   aromatic  1.388  0.020  1.388
 262  C2   H2   single    0.930  0.020  1.080
 262  C3   C4   aromatic  1.389  0.020  1.389
 262  C3   H3   single    0.930  0.020  1.080
 262  C4   C5   aromatic  1.384  0.020  1.384
 262  C4   H4   single    0.930  0.020  1.080
 262  C5   C6   aromatic  1.398  0.020  1.398
 262  C5   O8   single    1.369  0.020  1.369
 262  C6   C7   single    1.473  0.020  1.473
 262  C7   O12  double    1.207  0.020  1.207
 262  C7   H7   single    0.930  0.020  1.080
 262  O8   P9   single    1.613  0.020  1.613
 262  P9   O10  single    1.586  0.020  1.586
 262  P9   O11  single    1.593  0.020  1.593
 262  P9   O14  double    1.475  0.020  1.475
 262  O10  H10  single    0.850  0.020  0.980
 262  O11  H11  single    0.850  0.020  0.980

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
 262  H1   C1   C6   118.84  3.000
 262  H1   C1   C2   119.88  3.000
 262  C6   C1   C2   121.28  3.000
 262  H2   C2   C3   120.41  3.000
 262  H2   C2   C1   120.34  3.000
 262  C3   C2   C1   119.25  3.000
 262  H3   C3   C4   119.24  3.000
 262  H3   C3   C2   120.15  3.000
 262  C4   C3   C2   120.61  3.000
 262  H4   C4   C5   119.97  3.000
 262  H4   C4   C3   120.38  3.000
 262  C5   C4   C3   119.64  3.000
 262  O8   C5   C6   119.71  3.000
 262  O8   C5   C4   119.48  3.000
 262  C6   C5   C4   120.78  3.000
 262  C7   C6   C5   124.62  3.000
 262  C7   C6   C1   116.93  3.000
 262  C5   C6   C1   118.44  3.000
 262  H7   C7   O12  120.64  3.000
 262  H7   C7   C6   112.67  3.000
 262  O12  C7   C6   126.69  3.000
 262  P9   O8   C5   120.77  3.000
 262  O14  P9   O11  115.11  3.000
 262  O14  P9   O10  117.56  3.000
 262  O11  P9   O10  106.28  3.000
 262  O14  P9   O8   115.84  3.000
 262  O11  P9   O8   103.17  3.000
 262  O10  P9   O8    96.43  3.000
 262  H10  O10  P9   113.73  3.000
 262  H11  O11  P9   114.02  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
 262  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 262  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 262  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 262  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 262  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 262  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 262  CONST_07  O8   C5  C6  C1  180.00   0.0  0
 262  CONST_08  C7   C6  C1  C2  180.00   0.0  0
 262  CONST_09  O8   C5  C4  C3  180.00   0.0  0
 262  CONST_10  C7   C6  C5  C4  180.00   0.0  0
 262  CONST_11  H3   C3  C2  C1  180.00   0.0  0
 262  CONST_12  H4   C4  C3  C2  180.00   0.0  0
 262  CONST_13  H1   C1  C2  C3  180.00   0.0  0
 262  CONST_14  H2   C2  C3  C4  180.00   0.0  0
 262  Var_01    O12  C7  C6  C1  179.81  30.0  2
 262  Var_02    O10  P9  O8  C5  162.22  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
 262  plan-1  C1   0.020
 262  plan-1  C2   0.020
 262  plan-1  C3   0.020
 262  plan-1  C4   0.020
 262  plan-1  C5   0.020
 262  plan-1  C6   0.020
 262  plan-1  C7   0.020
 262  plan-1  O8   0.020
 262  plan-1  H1   0.020
 262  plan-1  H2   0.020
 262  plan-1  H3   0.020
 262  plan-1  H4   0.020
 262  plan-2  C6   0.020
 262  plan-2  C7   0.020
 262  plan-2  O12  0.020
 262  plan-2  H7   0.020

