# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 22:57:02 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (4-ethylphenyl) dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc(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
 88L  88L  '(4-ethylphenyl) dihydrogen phosphate'  ligand  24  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_88L
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
 88L  O01   O  OH1   0  -0.732  -2.3199  -1.4892   0.8469
 88L  P02   P  P     0   1.439  -2.4212   0.0197   0.3424
 88L  O03   O  OH1   0  -0.725  -3.7546   0.1778  -0.5093
 88L  O04   O  O     0  -0.691  -2.1919   0.9426   1.4663
 88L  O05   O  O2    0  -0.617  -1.4087   0.1543  -0.9030
 88L  C06   C  CR6   0   0.331  -0.0443   0.1061  -0.6766
 88L  C07   C  CR16  0  -0.292   0.6358   1.2639  -0.3343
 88L  C08   C  CR16  0  -0.302   2.0108   1.2134  -0.1614
 88L  C09   C  CR6   0   0.124   2.7182   0.0231  -0.3187
 88L  C10   C  CH2   0  -0.501   4.2022  -0.0289  -0.0827
 88L  C11   C  CH3   0  -0.654   4.5391  -0.2022   1.3973
 88L  C12   C  CR16  0  -0.306   2.0060  -1.1235  -0.6601
 88L  C13   C  CR16  0  -0.299   0.6296  -1.0927  -0.8383
 88L  H1    H  HOH1  0   0.499  -2.5262  -2.1712   0.1931
 88L  H2    H  HOH1  0   0.508  -4.5571   0.2604   0.0237
 88L  H071  H  HCR6  0   0.272   0.1009   2.1975  -0.2178
 88L  H081  H  HCR6  0   0.255   2.5408   2.1213   0.1016
 88L  H101  H  HCH2  0   0.241   4.6345  -0.8537  -0.6535
 88L  H102  H  HCH2  0   0.241   4.6674   0.8863  -0.4560
 88L  H113  H  HCH3  0   0.226   4.1445   0.6248   1.9892
 88L  H112  H  HCH3  0   0.226   4.1139  -1.1263   1.7911
 88L  H111  H  HCH3  0   0.232   5.6182  -0.2374   1.5499
 88L  H121  H  HCR6  0   0.255   2.5329  -2.0608  -0.7942
 88L  H131  H  HCR6  0   0.270   0.0934  -1.9909  -1.1167

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
 88L  C11  C10   single    1.528  0.020  1.528
 88L  C10  C09   single    1.504  0.020  1.504
 88L  C08  C09   aromatic  1.394  0.020  1.394
 88L  C08  C07   aromatic  1.387  0.020  1.387
 88L  C09  C12   aromatic  1.392  0.020  1.392
 88L  C07  C06   aromatic  1.386  0.020  1.386
 88L  C12  C13   aromatic  1.388  0.020  1.388
 88L  C06  C13   aromatic  1.385  0.020  1.385
 88L  C06  O05   single    1.384  0.020  1.384
 88L  O04  P02   double    1.472  0.020  1.472
 88L  O05  P02   single    1.611  0.020  1.611
 88L  P02  O03   single    1.590  0.020  1.590
 88L  P02  O01   single    1.594  0.020  1.594
 88L  O01  H1    single    0.850  0.020  0.980
 88L  O03  H2    single    0.850  0.020  0.980
 88L  C07  H071  single    0.930  0.020  1.080
 88L  C08  H081  single    0.930  0.020  1.080
 88L  C10  H101  single    0.970  0.020  1.090
 88L  C10  H102  single    0.970  0.020  1.090
 88L  C11  H113  single    0.970  0.020  1.090
 88L  C11  H112  single    0.970  0.020  1.090
 88L  C11  H111  single    0.970  0.020  1.090
 88L  C12  H121  single    0.930  0.020  1.080
 88L  C13  H131  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
 88L  H1    O01  P02   116.10  3.000
 88L  O05   P02  O04   116.10  3.000
 88L  O05   P02  O03    96.01  3.000
 88L  O04   P02  O03   118.50  3.000
 88L  O03   P02  O01   108.47  3.000
 88L  O05   P02  O01   106.49  3.000
 88L  O04   P02  O01   109.99  3.000
 88L  H2    O03  P02   114.15  3.000
 88L  C06   O05  P02   119.36  3.000
 88L  C13   C06  C07   120.89  3.000
 88L  C13   C06  O05   119.40  3.000
 88L  C07   C06  O05   119.68  3.000
 88L  H071  C07  C08   120.53  3.000
 88L  H071  C07  C06   120.32  3.000
 88L  C08   C07  C06   119.14  3.000
 88L  H081  C08  C09   119.65  3.000
 88L  H081  C08  C07   118.99  3.000
 88L  C09   C08  C07   121.36  3.000
 88L  C12   C09  C10   120.99  3.000
 88L  C12   C09  C08   118.13  3.000
 88L  C10   C09  C08   120.85  3.000
 88L  H102  C10  H101  106.59  3.000
 88L  H102  C10  C11   109.40  3.000
 88L  H101  C10  C11   109.47  3.000
 88L  H102  C10  C09   109.74  3.000
 88L  H101  C10  C09   109.56  3.000
 88L  C11   C10  C09   111.94  3.000
 88L  H111  C11  H112  107.93  3.000
 88L  H111  C11  H113  107.85  3.000
 88L  H112  C11  H113  107.78  3.000
 88L  H111  C11  C10   110.94  3.000
 88L  H112  C11  C10   111.09  3.000
 88L  H113  C11  C10   111.10  3.000
 88L  H121  C12  C13   119.03  3.000
 88L  H121  C12  C09   119.61  3.000
 88L  C13   C12  C09   121.36  3.000
 88L  H131  C13  C12   120.38  3.000
 88L  H131  C13  C06   120.48  3.000
 88L  C12   C13  C06   119.13  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
 88L  CONST_01  C09   C08  C07  C06    0.00   0.0  0
 88L  CONST_02  C09   C12  C13  C06    0.00   0.0  0
 88L  CONST_03  C12   C09  C08  C07    0.00   0.0  0
 88L  CONST_04  C12   C13  C06  C07    0.00   0.0  0
 88L  CONST_05  C13   C12  C09  C08    0.00   0.0  0
 88L  CONST_06  C13   C06  C07  C08    0.00   0.0  0
 88L  CONST_07  C08   C07  C06  O05  180.00   0.0  0
 88L  CONST_08  C12   C13  C06  O05  180.00   0.0  0
 88L  CONST_09  C10   C09  C08  C07  180.00   0.0  0
 88L  CONST_10  C13   C12  C09  C10  180.00   0.0  0
 88L  CONST_11  H081  C08  C07  C06  180.00   0.0  0
 88L  CONST_12  H121  C12  C13  C06  180.00   0.0  0
 88L  CONST_13  H131  C13  C06  C07  180.00   0.0  0
 88L  CONST_14  H071  C07  C08  C09  180.00   0.0  0
 88L  Var_01    C07   C06  O05  P02  -85.80  30.0  2
 88L  Var_02    C11   C10  C09  C08   83.36  30.0  2
 88L  Var_03    H113  C11  C10  C09  -60.01  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
 88L  plan-1  O05   0.020
 88L  plan-1  C06   0.020
 88L  plan-1  C07   0.020
 88L  plan-1  C08   0.020
 88L  plan-1  C09   0.020
 88L  plan-1  C10   0.020
 88L  plan-1  C12   0.020
 88L  plan-1  C13   0.020
 88L  plan-1  H071  0.020
 88L  plan-1  H081  0.020
 88L  plan-1  H121  0.020
 88L  plan-1  H131  0.020

