# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 05:10:58 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 2-formyl-6-methoxyphenyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(C=O)c1O[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
 300  300  '2-formyl-6-methoxyphenyl dihydrogen phosphate'  ligand  22  15  .  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_300
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
 300  C1    C  CR16   0  -0.311  -2.0253   0.3705   1.7754
 300  C2    C  CR16   0  -0.263  -1.1923   0.6217   2.8414
 300  C3    C  CR16   0  -0.394   0.1760   0.3525   2.7443
 300  C4    C  CR6    0   0.300   0.7125  -0.1523   1.5705
 300  C5    C  CR6    0   0.292  -0.1306  -0.4071   0.4651
 300  C6    C  CR6    0  -0.126  -1.4987  -0.1542   0.5882
 300  C10   C  C1     0   0.160  -2.4032  -0.5053  -0.5196
 300  O11   O  O2     0  -0.640   0.3931  -0.8705  -0.6635
 300  O12   O  O2     0  -0.457   2.0128  -0.4496   1.3896
 300  C13   C  CH3    0  -0.435   2.8932  -0.2612   2.4748
 300  P17   P  P      0   1.226   0.5942   0.2985  -1.9816
 300  O18   O  OP    -1  -0.868   1.1819  -0.6161  -3.0364
 300  O19   O  O      0  -0.860   1.5193   1.3426  -1.3928
 300  O20   O  OP    -1  -0.846  -0.8308   0.7764  -2.2294
 300  O21   O  O      0  -0.434  -3.5532  -0.1182  -0.5908
 300  H1    H  HCR6   0   0.248  -3.0882   0.5591   1.8526
 300  H2    H  HCR6   0   0.250  -1.5879   1.0188   3.7668
 300  H3    H  HCR6   0   0.277   0.8072   0.5554   3.5998
 300  H10   H  H      0   0.181  -2.0126  -1.2334  -1.2403
 300  H131  H  HCH3   0   0.255   3.8763  -0.5814   2.1374
 300  H132  H  HCH3   0   0.223   2.9538   0.7876   2.7797
 300  H133  H  HCH3   0   0.222   2.6087  -0.8602   3.3449

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
 300  C1   C2    aromatic  1.376  0.020  1.376
 300  C1   C6    aromatic  1.401  0.020  1.401
 300  C1   H1    single    0.930  0.020  1.080
 300  C2   C3    aromatic  1.398  0.020  1.398
 300  C2   H2    single    0.930  0.020  1.080
 300  C3   C4    aromatic  1.386  0.020  1.386
 300  C3   H3    single    0.930  0.020  1.080
 300  C4   C5    aromatic  1.413  0.020  1.413
 300  C4   O12   single    1.346  0.020  1.346
 300  C5   C6    aromatic  1.397  0.020  1.397
 300  C5   O11   single    1.328  0.020  1.328
 300  C6   C10   single    1.473  0.020  1.473
 300  C10  O21   double    1.215  0.020  1.215
 300  C10  H10   single    0.930  0.020  1.080
 300  O11  P17   single    1.773  0.020  1.773
 300  O12  C13   single    1.410  0.020  1.410
 300  C13  H131  single    0.970  0.020  1.090
 300  C13  H132  single    0.970  0.020  1.090
 300  C13  H133  single    0.970  0.020  1.090
 300  P17  O18   deloc     1.515  0.020  1.515
 300  P17  O19   deloc     1.514  0.020  1.514
 300  P17  O20   deloc     1.523  0.020  1.523

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
 300  H1    C1   C6    119.66  3.000
 300  H1    C1   C2    120.50  3.000
 300  C6    C1   C2    119.83  3.000
 300  H2    C2   C3    119.20  3.000
 300  H2    C2   C1    120.56  3.000
 300  C3    C2   C1    120.24  3.000
 300  H3    C3   C4    120.80  3.000
 300  H3    C3   C2    118.68  3.000
 300  C4    C3   C2    120.52  3.000
 300  O12   C4   C5    115.55  3.000
 300  O12   C4   C3    124.63  3.000
 300  C5    C4   C3    119.82  3.000
 300  O11   C5   C6    121.63  3.000
 300  O11   C5   C4    119.51  3.000
 300  C6    C5   C4    118.86  3.000
 300  C10   C6   C5    119.48  3.000
 300  C10   C6   C1    119.74  3.000
 300  C5    C6   C1    120.72  3.000
 300  H10   C10  O21   120.67  3.000
 300  H10   C10  C6    115.72  3.000
 300  O21   C10  C6    123.32  3.000
 300  P17   O11  C5    116.52  3.000
 300  C13   O12  C4    118.05  3.000
 300  H133  C13  H132  108.52  3.000
 300  H133  C13  H131  108.70  3.000
 300  H132  C13  H131  108.59  3.000
 300  H133  C13  O12   112.12  3.000
 300  H132  C13  O12   112.16  3.000
 300  H131  C13  O12   106.64  3.000
 300  O20   P17  O19   114.74  3.000
 300  O20   P17  O18   116.05  3.000
 300  O19   P17  O18   116.75  3.000
 300  O20   P17  O11   102.80  3.000
 300  O19   P17  O11   103.58  3.000
 300  O18   P17  O11    99.42  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
 300  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 300  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 300  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 300  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 300  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 300  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 300  CONST_07  O11   C5   C6   C1   180.00   0.0  0
 300  CONST_08  C10   C6   C1   C2   180.00   0.0  0
 300  CONST_09  O12   C4   C3   C2   180.00   0.0  0
 300  CONST_10  O11   C5   C4   C3   180.00   0.0  0
 300  CONST_11  C10   C6   C5   C4   180.00   0.0  0
 300  CONST_12  O12   C4   C5   C6   180.00   0.0  0
 300  CONST_13  H3    C3   C2   C1   180.00   0.0  0
 300  CONST_14  H1    C1   C2   C3   180.00   0.0  0
 300  CONST_15  H2    C2   C3   C4   180.00   0.0  0
 300  Var_01    O21   C10  C6   C1    15.93  30.0  2
 300  Var_02    O18   P17  O11  C5  -179.39  30.0  3
 300  Var_03    H131  C13  O12  C4   178.41  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
 300  plan-1  C1   0.020
 300  plan-1  C2   0.020
 300  plan-1  C3   0.020
 300  plan-1  C4   0.020
 300  plan-1  C5   0.020
 300  plan-1  C6   0.020
 300  plan-1  C10  0.020
 300  plan-1  O11  0.020
 300  plan-1  O12  0.020
 300  plan-1  H1   0.020
 300  plan-1  H2   0.020
 300  plan-1  H3   0.020
 300  plan-2  C6   0.020
 300  plan-2  C10  0.020
 300  plan-2  O21  0.020
 300  plan-2  H10  0.020

