# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 19:39:53 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: (4-methylphenyl) dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(O[P](O)(O)=O)cc1
#
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
 GWM  GWM  '(4-methylphenyl) dihydrogen phosphate'  ligand  19  12  .  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_GWM
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
 GWM  C12  C  CH3    0  -0.722   4.5557  -0.0551  -0.4847
 GWM  C01  C  CR6    0   0.072   3.0974  -0.0255  -0.1232
 GWM  C02  C  CR16   0  -0.295   2.4041   1.1802  -0.0230
 GWM  C03  C  CR16   0  -0.333   1.0662   1.2196   0.3398
 GWM  C04  C  CR6    0   0.377   0.3722   0.0435   0.6340
 GWM  C05  C  CR16   0  -0.338   1.0532  -1.1677   0.5149
 GWM  C06  C  CR16   0  -0.303   2.3932  -1.1950   0.1511
 GWM  O07  O  O2     0  -0.674  -0.9023   0.0768   1.0487
 GWM  P08  P  P      0   1.203  -2.1698   0.0898  -0.1569
 GWM  O09  O  OP    -1  -0.884  -3.3856   0.0967   0.7536
 GWM  O10  O  O      0  -0.877  -1.9230   1.3715  -0.9351
 GWM  O11  O  OP    -1  -0.878  -1.9365  -1.1911  -0.9394
 GWM  H1   H  HCH3   0   0.239   5.1820   0.2469   0.3581
 GWM  H2   H  HCH3   0   0.237   4.8731  -1.0547  -0.7810
 GWM  H3   H  HCH3   0   0.237   4.7820   0.6240  -1.3078
 GWM  H4   H  HCR6   0   0.235   2.9188   2.1104  -0.2389
 GWM  H5   H  HCR6   0   0.236   0.5507   2.1688   0.4107
 GWM  H6   H  HCR6   0   0.236   0.5297  -2.0925   0.7227
 GWM  H7   H  HCR6   0   0.235   2.8988  -2.1513   0.0704

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
 GWM  C12  C01  single    1.503  0.020  1.503
 GWM  C06  C01  aromatic  1.392  0.020  1.392
 GWM  C06  C05  aromatic  1.389  0.020  1.389
 GWM  C01  C02  aromatic  1.394  0.020  1.394
 GWM  C05  C04  aromatic  1.395  0.020  1.395
 GWM  C02  C03  aromatic  1.387  0.020  1.387
 GWM  C04  C03  aromatic  1.397  0.020  1.397
 GWM  C04  O07  single    1.341  0.020  1.341
 GWM  O10  P08  deloc     1.520  0.020  1.520
 GWM  O07  P08  single    1.749  0.020  1.749
 GWM  P08  O09  deloc     1.519  0.020  1.519
 GWM  P08  O11  deloc     1.519  0.020  1.519
 GWM  C12  H1   single    0.970  0.020  1.090
 GWM  C12  H2   single    0.970  0.020  1.090
 GWM  C12  H3   single    0.970  0.020  1.090
 GWM  C02  H4   single    0.930  0.020  1.080
 GWM  C03  H5   single    0.930  0.020  1.080
 GWM  C05  H6   single    0.930  0.020  1.080
 GWM  C06  H7   single    0.930  0.020  1.080

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
 GWM  H3   C12  H2   107.78  3.000
 GWM  H3   C12  H1   106.92  3.000
 GWM  H2   C12  H1   107.24  3.000
 GWM  H3   C12  C01  111.75  3.000
 GWM  H2   C12  C01  111.47  3.000
 GWM  H1   C12  C01  111.43  3.000
 GWM  C06  C01  C02  117.43  3.000
 GWM  C02  C01  C12  121.12  3.000
 GWM  C06  C01  C12  121.44  3.000
 GWM  H4   C02  C03  119.04  3.000
 GWM  H4   C02  C01  119.42  3.000
 GWM  C03  C02  C01  121.54  3.000
 GWM  H5   C03  C04  119.20  3.000
 GWM  H5   C03  C02  120.10  3.000
 GWM  C04  C03  C02  120.69  3.000
 GWM  O07  C04  C05  120.81  3.000
 GWM  O07  C04  C03  121.09  3.000
 GWM  C05  C04  C03  118.08  3.000
 GWM  H6   C05  C06  120.00  3.000
 GWM  H6   C05  C04  119.29  3.000
 GWM  C06  C05  C04  120.70  3.000
 GWM  H7   C06  C05  119.11  3.000
 GWM  H7   C06  C01  119.35  3.000
 GWM  C05  C06  C01  121.54  3.000
 GWM  P08  O07  C04  118.41  3.000
 GWM  O11  P08  O10  114.99  3.000
 GWM  O11  P08  O09  115.82  3.000
 GWM  O10  P08  O09  115.67  3.000
 GWM  O11  P08  O07  103.74  3.000
 GWM  O09  P08  O07   99.61  3.000
 GWM  O10  P08  O07  103.98  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
 GWM  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 GWM  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 GWM  CONST_03  C05  C06  C01  C02    0.00   0.0  0
 GWM  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 GWM  CONST_05  C06  C01  C02  C03    0.00   0.0  0
 GWM  CONST_06  C06  C05  C04  C03    0.00   0.0  0
 GWM  CONST_07  C05  C06  C01  C12  180.00   0.0  0
 GWM  CONST_08  C03  C02  C01  C12  180.00   0.0  0
 GWM  CONST_09  O07  C04  C03  C02  180.00   0.0  0
 GWM  CONST_10  O07  C04  C05  C06  180.00   0.0  0
 GWM  CONST_11  H6   C05  C06  C01  180.00   0.0  0
 GWM  CONST_12  H5   C03  C02  C01  180.00   0.0  0
 GWM  CONST_13  H7   C06  C01  C02  180.00   0.0  0
 GWM  CONST_14  H4   C02  C03  C04  180.00   0.0  0
 GWM  Var_01    H1   C12  C01  C02   75.60  30.0  2
 GWM  Var_02    O10  P08  O07  C04  -61.54  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
 GWM  plan-1  C12  0.020
 GWM  plan-1  C01  0.020
 GWM  plan-1  C02  0.020
 GWM  plan-1  C03  0.020
 GWM  plan-1  C04  0.020
 GWM  plan-1  C05  0.020
 GWM  plan-1  C06  0.020
 GWM  plan-1  O07  0.020
 GWM  plan-1  H4   0.020
 GWM  plan-1  H5   0.020
 GWM  plan-1  H6   0.020
 GWM  plan-1  H7   0.020

