# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:47:26 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-methylphenyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1O[P](O)(O)=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
 4OJ  4OJ  '2-methylphenyl dihydrogen phosphate'  ligand  19  12  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4OJ
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
 4OJ  C1    C  CR16   0  -0.303  -2.8546   0.6860  -0.3123
 4OJ  C2    C  CR16   0  -0.278  -3.3168  -0.6250  -0.3445
 4OJ  C3    C  CR16   0  -0.269  -2.4611  -1.6532   0.0246
 4OJ  C4    C  CR16   0  -0.341  -1.1608  -1.3696   0.4209
 4OJ  C5    C  CR6    0   0.355  -0.7002  -0.0526   0.4657
 4OJ  C6    C  CR6    0  -0.019  -1.5550   0.9924   0.0783
 4OJ  O12   O  O2     0  -0.660   0.5294   0.2382   0.9108
 4OJ  P13   P  P      0   1.216   1.9166  -0.0663  -0.1119
 4OJ  O1P   O  O      0  -0.877   1.5955   0.6847  -1.3940
 4OJ  O2P   O  OP    -1  -0.882   3.0073   0.5377   0.7549
 4OJ  C7    C  CH3    0  -0.713  -1.0561   2.4063   0.0928
 4OJ  O3P   O  OP    -1  -0.873   1.9549  -1.5800  -0.2509
 4OJ  H1    H  HCR6   0   0.234  -3.5185   1.4925  -0.6050
 4OJ  H2    H  HCR6   0   0.238  -4.3326  -0.8378  -0.6522
 4OJ  H3    H  HCR6   0   0.239  -2.8022  -2.6812   0.0016
 4OJ  H4    H  HCR6   0   0.238  -0.4880  -2.1669   0.7071
 4OJ  H71C  H  HCH3   0   0.228  -0.7708   2.7276   1.0964
 4OJ  H72C  H  HCH3   0   0.243  -0.1709   2.5020  -0.5362
 4OJ  H73C  H  HCH3   0   0.225  -1.8182   3.0949  -0.2718

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
 4OJ  C1   C2    aromatic  1.391  0.020  1.391
 4OJ  C1   C6    aromatic  1.391  0.020  1.391
 4OJ  C2   C3    aromatic  1.388  0.020  1.388
 4OJ  C3   C4    aromatic  1.389  0.020  1.389
 4OJ  C4   C5    aromatic  1.396  0.020  1.396
 4OJ  C5   C6    aromatic  1.405  0.020  1.405
 4OJ  C5   O12   single    1.340  0.020  1.340
 4OJ  C6   C7    single    1.499  0.020  1.499
 4OJ  O12  P13   single    1.750  0.020  1.750
 4OJ  P13  O1P   deloc     1.520  0.020  1.520
 4OJ  P13  O2P   deloc     1.518  0.020  1.518
 4OJ  P13  O3P   deloc     1.521  0.020  1.521
 4OJ  C1   H1    single    0.930  0.020  1.080
 4OJ  C2   H2    single    0.930  0.020  1.080
 4OJ  C3   H3    single    0.930  0.020  1.080
 4OJ  C4   H4    single    0.930  0.020  1.080
 4OJ  C7   H71C  single    0.970  0.020  1.090
 4OJ  C7   H72C  single    0.970  0.020  1.090
 4OJ  C7   H73C  single    0.970  0.020  1.090

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
 4OJ  H1    C1   C6    118.93  3.000
 4OJ  H1    C1   C2    119.43  3.000
 4OJ  C6    C1   C2    121.65  3.000
 4OJ  H2    C2   C3    120.57  3.000
 4OJ  H2    C2   C1    120.25  3.000
 4OJ  C3    C2   C1    119.18  3.000
 4OJ  H3    C3   C4    119.65  3.000
 4OJ  H3    C3   C2    120.22  3.000
 4OJ  C4    C3   C2    120.13  3.000
 4OJ  H4    C4   C5    118.79  3.000
 4OJ  H4    C4   C3    120.49  3.000
 4OJ  C5    C4   C3    120.72  3.000
 4OJ  O12   C5   C6    119.25  3.000
 4OJ  O12   C5   C4    121.22  3.000
 4OJ  C6    C5   C4    119.50  3.000
 4OJ  C7    C6   C5    119.77  3.000
 4OJ  C7    C6   C1    121.41  3.000
 4OJ  C5    C6   C1    118.82  3.000
 4OJ  P13   O12  C5    119.71  3.000
 4OJ  O3P   P13  O2P   115.47  3.000
 4OJ  O3P   P13  O1P   114.84  3.000
 4OJ  O2P   P13  O1P   115.89  3.000
 4OJ  O3P   P13  O12   104.27  3.000
 4OJ  O2P   P13  O12    99.59  3.000
 4OJ  O1P   P13  O12   103.86  3.000
 4OJ  H73C  C7   H72C  108.61  3.000
 4OJ  H73C  C7   H71C  107.72  3.000
 4OJ  H72C  C7   H71C  107.00  3.000
 4OJ  H73C  C7   C6    111.10  3.000
 4OJ  H72C  C7   C6    110.33  3.000
 4OJ  H71C  C7   C6    111.92  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
 4OJ  CONST_01  C4    C3   C2   C1    0.00   0.0  0
 4OJ  CONST_02  C4    C5   C6   C1    0.00   0.0  0
 4OJ  CONST_03  C5    C6   C1   C2    0.00   0.0  0
 4OJ  CONST_04  C5    C4   C3   C2    0.00   0.0  0
 4OJ  CONST_05  C6    C1   C2   C3    0.00   0.0  0
 4OJ  CONST_06  C6    C5   C4   C3    0.00   0.0  0
 4OJ  CONST_07  O12   C5   C6   C1  180.00   0.0  0
 4OJ  CONST_08  C7    C6   C1   C2  180.00   0.0  0
 4OJ  CONST_09  O12   C5   C4   C3  180.00   0.0  0
 4OJ  CONST_10  C7    C6   C5   C4  180.00   0.0  0
 4OJ  CONST_11  H3    C3   C2   C1  180.00   0.0  0
 4OJ  CONST_12  H4    C4   C3   C2  180.00   0.0  0
 4OJ  CONST_13  H1    C1   C2   C3  180.00   0.0  0
 4OJ  CONST_14  H2    C2   C3   C4  180.00   0.0  0
 4OJ  Var_01    H71C  C7   C6   C1  118.07  30.0  2
 4OJ  Var_02    O1P   P13  O12  C5   54.84  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
 4OJ  plan-1  C1   0.020
 4OJ  plan-1  C2   0.020
 4OJ  plan-1  C3   0.020
 4OJ  plan-1  C4   0.020
 4OJ  plan-1  C5   0.020
 4OJ  plan-1  C6   0.020
 4OJ  plan-1  O12  0.020
 4OJ  plan-1  C7   0.020
 4OJ  plan-1  H1   0.020
 4OJ  plan-1  H2   0.020
 4OJ  plan-1  H3   0.020
 4OJ  plan-1  H4   0.020

