# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 16:04:58 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 2,6-diformyl-4-methylphenyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C=O)c(O[P](O)(O)=O)c(C=O)c1
#
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
 299  299  '2,6-diformyl-4-methylphenyl dihydrogen phosphate'  ligand  25  16  .  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_299
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
 299  C1   C  CR16  0  -0.323  -1.1416  -0.1559   2.1913
 299  C2   C  CR6   0   0.126   0.0465  -0.2845   2.8972
 299  C3   C  CR16  0  -0.314   1.2331  -0.0355   2.2184
 299  C4   C  CR6   0  -0.063   1.2514   0.3172   0.8714
 299  C5   C  CR6   0   0.323   0.0408   0.4206   0.1869
 299  C6   C  CR6   0  -0.051  -1.1668   0.2061   0.8448
 299  C7   C  CH3   0  -0.721   0.0591  -0.6564   4.3499
 299  C11  C  C1    0   0.130   2.5426   0.5891   0.2071
 299  C12  C  C1    0   0.141  -2.4693   0.3899   0.1664
 299  O13  O  O2    0  -0.605   0.0508   0.7418  -1.1460
 299  P14  P  P     0   1.456  -0.1410  -0.4453  -2.2431
 299  O15  O  OH1   0  -0.714  -0.0430   0.4889  -3.5168
 299  O16  O  OH1   0  -0.725   1.1792  -1.3283  -2.1547
 299  O17  O  O     0  -0.670  -1.3403  -1.2687  -2.0257
 299  O20  O  O     0  -0.370   3.6101   0.4197   0.7464
 299  O22  O  O     0  -0.378  -3.5150   0.0236   0.6475
 299  H1   H  HCR6  0   0.278  -2.0832  -0.3298   2.6980
 299  H3   H  HCR6  0   0.278   2.1759  -0.1167   2.7466
 299  H71  H  HCH3  0   0.258   0.3566   0.1940   4.9654
 299  H72  H  HCH3  0   0.252  -0.9231  -0.9829   4.6868
 299  H73  H  HCH3  0   0.255   0.7687  -1.4604   4.5444
 299  H11  H  H     0   0.206   2.4934   0.9846  -0.8179
 299  H12  H  H     0   0.211  -2.4512   0.9279  -0.7907
 299  H15  H  HOH1  0   0.517  -0.2487   0.0533  -4.3566
 299  H16  H  HOH1  0   0.505   1.9779  -0.9657  -2.5623

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
 299  C1   C2   aromatic  1.388  0.020  1.388
 299  C1   C6   aromatic  1.395  0.020  1.395
 299  C1   H1   single    0.930  0.020  1.080
 299  C2   C3   aromatic  1.390  0.020  1.390
 299  C2   C7   single    1.500  0.020  1.500
 299  C3   C4   aromatic  1.393  0.020  1.393
 299  C3   H3   single    0.930  0.020  1.080
 299  C4   C5   aromatic  1.395  0.020  1.395
 299  C4   C11  single    1.477  0.020  1.477
 299  C5   C6   aromatic  1.392  0.020  1.392
 299  C5   O13  single    1.371  0.020  1.371
 299  C6   C12  single    1.480  0.020  1.480
 299  C7   H71  single    0.970  0.020  1.090
 299  C7   H72  single    0.970  0.020  1.090
 299  C7   H73  single    0.970  0.020  1.090
 299  C11  O20  double    1.208  0.020  1.208
 299  C11  H11  single    0.930  0.020  1.080
 299  C12  O22  double    1.208  0.020  1.208
 299  C12  H12  single    0.930  0.020  1.080
 299  O13  P14  single    1.628  0.020  1.628
 299  P14  O15  single    1.583  0.020  1.583
 299  P14  O16  single    1.591  0.020  1.591
 299  P14  O17  double    1.471  0.020  1.471
 299  O15  H15  single    0.850  0.020  0.980
 299  O16  H16  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
 299  H1   C1   C6   118.52  3.000
 299  H1   C1   C2   119.43  3.000
 299  C6   C1   C2   122.05  3.000
 299  C7   C2   C3   120.70  3.000
 299  C7   C2   C1   121.53  3.000
 299  C3   C2   C1   117.77  3.000
 299  H3   C3   C4   118.63  3.000
 299  H3   C3   C2   119.43  3.000
 299  C4   C3   C2   121.95  3.000
 299  C11  C4   C5   121.63  3.000
 299  C11  C4   C3   119.54  3.000
 299  C5   C4   C3   118.83  3.000
 299  O13  C5   C6   120.13  3.000
 299  O13  C5   C4   119.22  3.000
 299  C6   C5   C4   120.65  3.000
 299  C12  C6   C5   121.85  3.000
 299  C12  C6   C1   119.39  3.000
 299  C5   C6   C1   118.73  3.000
 299  H73  C7   H72  108.12  3.000
 299  H73  C7   H71  107.26  3.000
 299  H72  C7   H71  107.77  3.000
 299  H73  C7   C2   111.18  3.000
 299  H72  C7   C2   111.51  3.000
 299  H71  C7   C2   110.82  3.000
 299  H11  C11  O20  120.40  3.000
 299  H11  C11  C4   116.50  3.000
 299  O20  C11  C4   123.08  3.000
 299  H12  C12  O22  120.66  3.000
 299  H12  C12  C6   116.48  3.000
 299  O22  C12  C6   122.80  3.000
 299  P14  O13  C5   118.92  3.000
 299  O17  P14  O16  110.96  3.000
 299  O17  P14  O15  119.99  3.000
 299  O16  P14  O15  108.72  3.000
 299  O17  P14  O13  113.87  3.000
 299  O16  P14  O13  105.63  3.000
 299  O15  P14  O13   96.01  3.000
 299  H15  O15  P14  114.79  3.000
 299  H16  O16  P14  116.99  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
 299  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 299  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 299  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 299  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 299  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 299  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 299  CONST_07  O13  C5   C6   C1   180.00   0.0  0
 299  CONST_08  C12  C6   C1   C2   180.00   0.0  0
 299  CONST_09  C11  C4   C3   C2   180.00   0.0  0
 299  CONST_10  O13  C5   C4   C3   180.00   0.0  0
 299  CONST_11  C7   C2   C3   C4   180.00   0.0  0
 299  CONST_12  C12  C6   C5   C4   180.00   0.0  0
 299  CONST_13  C7   C2   C1   C6   180.00   0.0  0
 299  CONST_14  C11  C4   C5   C6   180.00   0.0  0
 299  CONST_15  H3   C3   C2   C1   180.00   0.0  0
 299  CONST_16  H1   C1   C2   C3   180.00   0.0  0
 299  Var_01    O22  C12  C6   C1   -13.09  30.0  2
 299  Var_02    O20  C11  C4   C3     6.05  30.0  2
 299  Var_03    H71  C7   C2   C1  -109.21  30.0  2
 299  Var_04    O15  P14  O13  C5  -179.93  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
 299  plan-1  C1   0.020
 299  plan-1  C2   0.020
 299  plan-1  C3   0.020
 299  plan-1  C4   0.020
 299  plan-1  C5   0.020
 299  plan-1  C6   0.020
 299  plan-1  C7   0.020
 299  plan-1  C11  0.020
 299  plan-1  C12  0.020
 299  plan-1  O13  0.020
 299  plan-1  H1   0.020
 299  plan-1  H3   0.020
 299  plan-2  C4   0.020
 299  plan-2  C11  0.020
 299  plan-2  O20  0.020
 299  plan-2  H11  0.020
 299  plan-3  C6   0.020
 299  plan-3  C12  0.020
 299  plan-3  O22  0.020
 299  plan-3  H12  0.020

