# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 03:21:50 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  22  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  OP    -1  -0.877  -2.3011  -1.5504   0.5434
 88L  P02   P  P      0   1.203  -2.5409  -0.0798   0.2424
 88L  O03   O  OP    -1  -0.884  -3.8306   0.2369  -0.4945
 88L  O04   O  O      0  -0.879  -2.1645   0.8754   1.3619
 88L  O05   O  O2     0  -0.673  -1.3877   0.2872  -1.0198
 88L  C06   C  C      0   0.378  -0.0790   0.1950  -0.7474
 88L  C07   C  C1     0  -0.338   0.6547   1.3296  -0.3956
 88L  C08   C  C1     0  -0.308   2.0248   1.2533  -0.1910
 88L  C09   C  C      0   0.102   2.7113   0.0464  -0.3100
 88L  C10   C  CH2    0  -0.499   4.1905  -0.0398  -0.0491
 88L  C11   C  CH3    0  -0.652   4.5087  -0.2553   1.4295
 88L  C12   C  C1     0  -0.308   1.9698  -1.0853  -0.6414
 88L  C13   C  C1     0  -0.334   0.5989  -1.0214  -0.8494
 88L  H071  H  H      0   0.235   0.1447   2.2806  -0.3028
 88L  H081  H  H      0   0.234   2.5710   2.1540   0.0691
 88L  H101  H  HCH2   0   0.231   4.6181  -0.8593  -0.6325
 88L  H102  H  HCH2   0   0.231   4.6825   0.8731  -0.3944
 88L  H113  H  HCH3   0   0.222   4.1228   0.5649   2.0365
 88L  H112  H  HCH3   0   0.222   4.0583  -1.1791   1.7955
 88L  H111  H  HCH3   0   0.225   5.5851  -0.3174   1.5964
 88L  H121  H  H      0   0.233   2.4751  -2.0402  -0.7421
 88L  H131  H  H      0   0.236   0.0474  -1.9146  -1.1123

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    1.505  0.020  1.505
 88L  C08  C09   aromatic  1.394  0.020  1.394
 88L  C08  C07   aromatic  1.387  0.020  1.387
 88L  C09  C12   aromatic  1.393  0.020  1.393
 88L  C07  C06   aromatic  1.396  0.020  1.396
 88L  C12  C13   aromatic  1.388  0.020  1.388
 88L  C06  C13   aromatic  1.396  0.020  1.396
 88L  C06  O05   single    1.340  0.020  1.340
 88L  O04  P02   deloc     1.519  0.020  1.519
 88L  O05  P02   single    1.749  0.020  1.749
 88L  P02  O03   deloc     1.519  0.020  1.519
 88L  P02  O01   deloc     1.520  0.020  1.520
 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  O05   P02  O04   103.68  3.000
 88L  O05   P02  O03    99.56  3.000
 88L  O04   P02  O03   115.90  3.000
 88L  O03   P02  O01   115.58  3.000
 88L  O05   P02  O01   104.00  3.000
 88L  O04   P02  O01   115.04  3.000
 88L  C06   O05  P02   118.88  3.000
 88L  C13   C06  C07   118.12  3.000
 88L  C13   C06  O05   121.28  3.000
 88L  C07   C06  O05   120.57  3.000
 88L  H071  C07  C08   120.04  3.000
 88L  H071  C07  C06   119.19  3.000
 88L  C08   C07  C06   120.76  3.000
 88L  H081  C08  C09   119.43  3.000
 88L  H081  C08  C07   119.13  3.000
 88L  C09   C08  C07   121.43  3.000
 88L  C12   C09  C10   121.20  3.000
 88L  C12   C09  C08   117.50  3.000
 88L  C10   C09  C08   121.28  3.000
 88L  H102  C10  H101  106.35  3.000
 88L  H102  C10  C11   109.26  3.000
 88L  H101  C10  C11   109.23  3.000
 88L  H102  C10  C09   109.87  3.000
 88L  H101  C10  C09   109.57  3.000
 88L  C11   C10  C09   112.38  3.000
 88L  H111  C11  H112  107.93  3.000
 88L  H111  C11  H113  107.86  3.000
 88L  H112  C11  H113  107.69  3.000
 88L  H111  C11  C10   111.20  3.000
 88L  H112  C11  C10   110.98  3.000
 88L  H113  C11  C10   111.03  3.000
 88L  H121  C12  C13   119.11  3.000
 88L  H121  C12  C09   119.29  3.000
 88L  C13   C12  C09   121.60  3.000
 88L  H131  C13  C12   120.12  3.000
 88L  H131  C13  C06   119.30  3.000
 88L  C12   C13  C06   120.57  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  -96.83  30.0  2
 88L  Var_02    C11   C10  C09  C08   85.96  30.0  3
 88L  Var_03    H113  C11  C10  C09  -60.04  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

