# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 10:22:07 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  24  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 PERFECT
;

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  -0.304  -2.1432   0.2556   2.1183
 300  C2    C  CR16  0  -0.237  -1.1678   0.3820   3.0833
 300  C3    C  CR16  0  -0.377   0.1772   0.2073   2.7644
 300  C4    C  CR6   0   0.358   0.5537  -0.0976   1.4632
 300  C5    C  CR6   0   0.295  -0.4422  -0.2223   0.4864
 300  C6    C  CR6   0  -0.093  -1.7835  -0.0437   0.8003
 300  C10   C  C1    0   0.138  -2.8261  -0.1757  -0.2358
 300  O11   O  O2    0  -0.609  -0.0754  -0.5803  -0.7826
 300  O12   O  O2    0  -0.460   1.8069  -0.2979   1.0398
 300  C13   C  CH3   0  -0.439   2.8620  -0.1838   1.9772
 300  P17   P  P     0   1.456   0.6937   0.4429  -1.7775
 300  O18   O  OH1   0  -0.723   1.9322  -0.4797  -2.1516
 300  O19   O  O     0  -0.690   0.9312   1.7859  -1.2288
 300  O20   O  OH1   0  -0.724  -0.2462   0.5083  -3.0612
 300  O21   O  O     0  -0.378  -4.0067  -0.0531  -0.0058
 300  H1    H  HCR6  0   0.271  -3.1858   0.3930   2.3698
 300  H2    H  HCR6  0   0.272  -1.4397   0.6166   4.1032
 300  H3    H  HCR6  0   0.299   0.9192   0.3086   3.5445
 300  H10   H  H     0   0.201  -2.4778  -0.3914  -1.2562
 300  H131  H  HCH3  0   0.266   3.7796  -0.3880   1.4325
 300  H132  H  HCH3  0   0.235   2.9177   0.8208   2.4026
 300  H133  H  HCH3  0   0.235   2.7602  -0.9086   2.7883
 300  H18   H  HOH1  0   0.507   2.5524  -0.0772  -2.7754
 300  H20   H  HOH1  0   0.501  -0.3643  -0.3167  -3.5515

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  1.378  0.020  1.378
 300  C1   C6    aromatic  1.399  0.020  1.399
 300  C1   H1    single    0.930  0.020  1.080
 300  C2   C3    aromatic  1.393  0.020  1.393
 300  C2   H2    single    0.930  0.020  1.080
 300  C3   C4    aromatic  1.388  0.020  1.388
 300  C3   H3    single    0.930  0.020  1.080
 300  C4   C5    aromatic  1.401  0.020  1.401
 300  C4   O12   single    1.338  0.020  1.338
 300  C5   C6    aromatic  1.389  0.020  1.389
 300  C5   O11   single    1.369  0.020  1.369
 300  C6   C10   single    1.476  0.020  1.476
 300  C10  O21   double    1.209  0.020  1.209
 300  C10  H10   single    0.930  0.020  1.080
 300  O11  P17   single    1.621  0.020  1.621
 300  O12  C13   single    1.416  0.020  1.416
 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   single    1.589  0.020  1.589
 300  P17  O19   double    1.470  0.020  1.470
 300  P17  O20   single    1.592  0.020  1.592
 300  O18  H18   single    0.850  0.020  0.980
 300  O20  H20   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
 300  H1    C1   C6    119.63  3.000
 300  H1    C1   C2    120.54  3.000
 300  C6    C1   C2    119.83  3.000
 300  H2    C2   C3    119.06  3.000
 300  H2    C2   C1    120.16  3.000
 300  C3    C2   C1    120.77  3.000
 300  H3    C3   C4    120.70  3.000
 300  H3    C3   C2    119.05  3.000
 300  C4    C3   C2    120.25  3.000
 300  O12   C4   C5    115.60  3.000
 300  O12   C4   C3    125.69  3.000
 300  C5    C4   C3    118.71  3.000
 300  O11   C5   C6    120.13  3.000
 300  O11   C5   C4    118.65  3.000
 300  C6    C5   C4    121.17  3.000
 300  C10   C6   C5    120.80  3.000
 300  C10   C6   C1    119.94  3.000
 300  C5    C6   C1    119.26  3.000
 300  H10   C10  O21   120.38  3.000
 300  H10   C10  C6    116.44  3.000
 300  O21   C10  C6    123.17  3.000
 300  P17   O11  C5    122.08  3.000
 300  C13   O12  C4    118.46  3.000
 300  H133  C13  H132  109.00  3.000
 300  H133  C13  H131  109.04  3.000
 300  H132  C13  H131  108.97  3.000
 300  H133  C13  O12   111.63  3.000
 300  H132  C13  O12   111.71  3.000
 300  H131  C13  O12   106.40  3.000
 300  O20   P17  O19   111.02  3.000
 300  O20   P17  O18   107.11  3.000
 300  O19   P17  O18   119.50  3.000
 300  O20   P17  O11   103.92  3.000
 300  O19   P17  O11   115.10  3.000
 300  O18   P17  O11    98.50  3.000
 300  H18   O18  P17   114.20  3.000
 300  H20   O20  P17   116.48  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   -0.92  30.0  2
 300  Var_02    O18   P17  O11  C5  126.67  30.0  3
 300  Var_03    H131  C13  O12  C4  179.67  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

