# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 01:55:11 2020
#   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  18  13  .  2021-08-04  2021-08-04  
;
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  -0.281   0.1247   0.3477  -2.6110
 262  C2   C  CR16   0  -0.277   1.4763   0.3836  -2.8994
 262  C3   C  CR16   0  -0.248   2.3887  -0.0411  -1.9349
 262  C4   C  CR16   0  -0.353   1.9546  -0.4853  -0.6980
 262  C5   C  CR6    0   0.380   0.5890  -0.5383  -0.4017
 262  C6   C  CR6    0  -0.123  -0.3319  -0.1154  -1.3754
 262  C7   C  C1     0   0.152  -1.7757  -0.1914  -1.1057
 262  O8   O  O2     0  -0.653   0.1752  -0.9787   0.7823
 262  P9   P  P      0   1.225  -0.3067   0.2298   1.9834
 262  O10  O  OP    -1  -0.867  -0.9274  -0.6797   3.0235
 262  O11  O  OP    -1  -0.848  -1.2671   1.1174   1.2046
 262  O14  O  O      0  -0.863   1.0087   0.8839   2.3569
 262  O12  O  O      0  -0.430  -2.6164   0.3618  -1.7869
 262  H1   H  HCR6   0   0.252  -0.5954   0.6679  -3.3543
 262  H2   H  HCR6   0   0.250   1.8216   0.7331  -3.8631
 262  H3   H  HCR6   0   0.255   3.4499  -0.0141  -2.1497
 262  H4   H  HCR6   0   0.249   2.6678  -0.7997   0.0536
 262  H7   H  H      0   0.182  -2.0736  -0.8599  -0.2885

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  1.382  0.020  1.382
 262  C1  C6   aromatic  1.396  0.020  1.396
 262  C1  H1   single    0.930  0.020  1.080
 262  C2  C3   aromatic  1.394  0.020  1.394
 262  C2  H2   single    0.930  0.020  1.080
 262  C3  C4   aromatic  1.384  0.020  1.384
 262  C3  H3   single    0.930  0.020  1.080
 262  C4  C5   aromatic  1.398  0.020  1.398
 262  C4  H4   single    0.930  0.020  1.080
 262  C5  C6   aromatic  1.405  0.020  1.405
 262  C5  O8   single    1.329  0.020  1.329
 262  C6  C7   single    1.471  0.020  1.471
 262  C7  O12  double    1.215  0.020  1.215
 262  C7  H7   single    0.930  0.020  1.080
 262  O8  P9   single    1.771  0.020  1.771
 262  P9  O10  deloc     1.515  0.020  1.515
 262  P9  O11  deloc     1.522  0.020  1.522
 262  P9  O14  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
 262  H1   C1  C6   119.20  3.000
 262  H1   C1  C2   119.94  3.000
 262  C6   C1  C2   120.86  3.000
 262  H2   C2  C3   120.39  3.000
 262  H2   C2  C1   120.42  3.000
 262  C3   C2  C1   119.19  3.000
 262  H3   C3  C4   119.51  3.000
 262  H3   C3  C2   119.77  3.000
 262  C4   C3  C2   120.72  3.000
 262  H4   C4  C5   119.02  3.000
 262  H4   C4  C3   120.46  3.000
 262  C5   C4  C3   120.52  3.000
 262  O8   C5  C6   120.85  3.000
 262  O8   C5  C4   120.35  3.000
 262  C6   C5  C4   118.80  3.000
 262  C7   C6  C5   120.05  3.000
 262  C7   C6  C1   120.03  3.000
 262  C5   C6  C1   119.91  3.000
 262  H7   C7  O12  120.47  3.000
 262  H7   C7  C6   115.77  3.000
 262  O12  C7  C6   123.56  3.000
 262  P9   O8  C5   117.57  3.000
 262  O14  P9  O11  114.96  3.000
 262  O14  P9  O10  116.46  3.000
 262  O11  P9  O10  116.29  3.000
 262  O14  P9  O8   103.03  3.000
 262  O11  P9  O8   102.86  3.000
 262  O10  P9  O8    99.65  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  -14.84  30.0  2
 262  Var_02    O10  P9  O8  C5  169.97  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

