# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 04:36:50 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: diethyl 4-methoxyphenyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[P](=O)(OCC)Oc1ccc(OC)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
 EPL  EPL  'diethyl 4-methoxyphenyl phosphate'  ligand  34  17  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EPL
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
 EPL  O1    O  O     0  -0.683  -1.3542  -1.1422  -1.7548
 EPL  P     P  P     0   1.481  -1.5790  -0.3701  -0.5213
 EPL  O2    O  O2    0  -0.582  -1.5379   1.1905  -0.8269
 EPL  C8    C  CH2   0  -0.197  -1.8876   2.1893   0.1524
 EPL  C9    C  CH3   0  -0.682  -1.2902   3.5056  -0.2775
 EPL  O4    O  O2    0  -0.586  -2.8950  -0.6603   0.3170
 EPL  C10   C  CH2   0  -0.185  -4.1781  -0.6945  -0.3466
 EPL  C11   C  CH3   0  -0.685  -5.2540  -0.6560   0.7081
 EPL  O3    O  O2    0  -0.618  -0.5347  -0.6272   0.6779
 EPL  C4    C  CR6   0   0.320   0.8226  -0.5270   0.4167
 EPL  C2    C  CR16  0  -0.288   1.5072  -1.6097  -0.1181
 EPL  C3    C  CR16  0  -0.339   2.8687  -1.5182  -0.3348
 EPL  C1    C  CR6   0   0.384   3.5603  -0.3441  -0.0256
 EPL  O5    O  O2    0  -0.470   4.8824  -0.3481  -0.2762
 EPL  C7    C  CH3   0  -0.437   5.6262   0.8198   0.0089
 EPL  C5    C  CR16  0  -0.376   2.8641   0.7349   0.5129
 EPL  C6    C  CR16  0  -0.301   1.4940   0.6390   0.7290
 EPL  H91   H  HCH3  0   0.235  -0.2017   3.4585  -0.3166
 EPL  H92   H  HCH3  0   0.241  -1.6618   3.8109  -1.2553
 EPL  H93   H  HCH3  0   0.241  -1.5676   4.2755   0.4422
 EPL  H81   H  HCH2  0   0.247  -2.9755   2.2598   0.2100
 EPL  H82   H  HCH2  0   0.236  -1.5183   1.9045   1.1400
 EPL  H101  H  HCH2  0   0.238  -4.2752   0.1592  -1.0218
 EPL  H102  H  HCH2  0   0.251  -4.2433  -1.6054  -0.9435
 EPL  H111  H  HCH3  0   0.242  -6.2289  -0.6904   0.2227
 EPL  H112  H  HCH3  0   0.241  -5.1829  -1.5099   1.3811
 EPL  H113  H  HCH3  0   0.239  -5.2032   0.2611   1.2948
 EPL  H6    H  HCR6  0   0.274   0.9644   1.4802   1.1582
 EPL  H5    H  HCR6  0   0.287   3.3629   1.6579   0.7745
 EPL  H71   H  HCH3  0   0.229   5.2729   1.6797  -0.5663
 EPL  H72   H  HCH3  0   0.229   5.5993   1.0716   1.0722
 EPL  H73   H  HCH3  0   0.261   6.6542   0.6087  -0.2747
 EPL  H3    H  HCR6  0   0.272   3.4064  -2.3611  -0.7499
 EPL  H2    H  HCR6  0   0.277   0.9827  -2.5251  -0.3578

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
 EPL  O1   P     double    1.472  0.020  1.472
 EPL  P    O2    single    1.591  0.020  1.591
 EPL  P    O4    single    1.587  0.020  1.587
 EPL  P    O3    single    1.611  0.020  1.611
 EPL  O2   C8    single    1.442  0.020  1.442
 EPL  C8   C9    single    1.508  0.020  1.508
 EPL  C8   H81   single    0.970  0.020  1.090
 EPL  C8   H82   single    0.970  0.020  1.090
 EPL  C9   H91   single    0.970  0.020  1.090
 EPL  C9   H92   single    0.970  0.020  1.090
 EPL  C9   H93   single    0.970  0.020  1.090
 EPL  O4   C10   single    1.445  0.020  1.445
 EPL  C10  C11   single    1.507  0.020  1.507
 EPL  C10  H101  single    0.970  0.020  1.090
 EPL  C10  H102  single    0.970  0.020  1.090
 EPL  C11  H111  single    0.970  0.020  1.090
 EPL  C11  H112  single    0.970  0.020  1.090
 EPL  C11  H113  single    0.970  0.020  1.090
 EPL  O3   C4    single    1.386  0.020  1.386
 EPL  C4   C6    aromatic  1.381  0.020  1.381
 EPL  C4   C2    aromatic  1.388  0.020  1.388
 EPL  C2   C3    aromatic  1.382  0.020  1.382
 EPL  C2   H2    single    0.930  0.020  1.080
 EPL  C3   C1    aromatic  1.397  0.020  1.397
 EPL  C3   H3    single    0.930  0.020  1.080
 EPL  C1   C5    aromatic  1.393  0.020  1.393
 EPL  C1   O5    single    1.346  0.020  1.346
 EPL  O5   C7    single    1.414  0.020  1.414
 EPL  C7   H71   single    0.970  0.020  1.090
 EPL  C7   H72   single    0.970  0.020  1.090
 EPL  C7   H73   single    0.970  0.020  1.090
 EPL  C5   C6    aromatic  1.390  0.020  1.390
 EPL  C5   H5    single    0.930  0.020  1.080
 EPL  C6   H6    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
 EPL  O3    P    O4     96.61  3.000
 EPL  O3    P    O2    106.43  3.000
 EPL  O4    P    O2    107.59  3.000
 EPL  O3    P    O1    116.17  3.000
 EPL  O4    P    O1    118.24  3.000
 EPL  O2    P    O1    110.46  3.000
 EPL  C8    O2   P     122.88  3.000
 EPL  H82   C8   H81   107.83  3.000
 EPL  H82   C8   C9    110.57  3.000
 EPL  H81   C8   C9    110.70  3.000
 EPL  H82   C8   O2    110.58  3.000
 EPL  H81   C8   O2    108.80  3.000
 EPL  C9    C8   O2    108.35  3.000
 EPL  H93   C9   H92   107.94  3.000
 EPL  H93   C9   H91   107.96  3.000
 EPL  H92   C9   H91   108.69  3.000
 EPL  H93   C9   C8    109.11  3.000
 EPL  H92   C9   C8    111.42  3.000
 EPL  H91   C9   C8    111.59  3.000
 EPL  C10   O4   P     119.87  3.000
 EPL  H102  C10  H101  107.99  3.000
 EPL  H102  C10  C11   111.20  3.000
 EPL  H101  C10  C11   110.43  3.000
 EPL  H102  C10  O4    108.91  3.000
 EPL  H101  C10  O4    110.13  3.000
 EPL  C11   C10  O4    108.18  3.000
 EPL  H113  C11  H112  108.89  3.000
 EPL  H113  C11  H111  107.94  3.000
 EPL  H112  C11  H111  107.99  3.000
 EPL  H113  C11  C10   111.40  3.000
 EPL  H112  C11  C10   111.45  3.000
 EPL  H111  C11  C10   109.04  3.000
 EPL  C4    O3   P     118.89  3.000
 EPL  C6    C4   C2    120.38  3.000
 EPL  C2    C4   O3    119.95  3.000
 EPL  C6    C4   O3    119.64  3.000
 EPL  H2    C2   C3    119.94  3.000
 EPL  H2    C2   C4    120.41  3.000
 EPL  C3    C2   C4    119.65  3.000
 EPL  H3    C3   C1    119.56  3.000
 EPL  H3    C3   C2    119.86  3.000
 EPL  C1    C3   C2    120.58  3.000
 EPL  C5    C1   O5    124.44  3.000
 EPL  O5    C1   C3    116.27  3.000
 EPL  C5    C1   C3    119.29  3.000
 EPL  C7    O5   C1    118.49  3.000
 EPL  H73   C7   H72   108.77  3.000
 EPL  H73   C7   H71   108.74  3.000
 EPL  H72   C7   H71   108.82  3.000
 EPL  H73   C7   O5    106.53  3.000
 EPL  H72   C7   O5    111.93  3.000
 EPL  H71   C7   O5    111.94  3.000
 EPL  H5    C5   C6    118.42  3.000
 EPL  H5    C5   C1    121.62  3.000
 EPL  C6    C5   C1    119.96  3.000
 EPL  H6    C6   C5    119.34  3.000
 EPL  H6    C6   C4    120.51  3.000
 EPL  C5    C6   C4    120.14  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
 EPL  CONST_01  C1    C5   C6   C4     0.00   0.0  0
 EPL  CONST_02  C1    C3   C2   C4     0.00   0.0  0
 EPL  CONST_03  C5    C6   C4   C2     0.00   0.0  0
 EPL  CONST_04  C5    C1   C3   C2     0.00   0.0  0
 EPL  CONST_05  C6    C4   C2   C3     0.00   0.0  0
 EPL  CONST_06  C6    C5   C1   C3     0.00   0.0  0
 EPL  CONST_07  C5    C6   C4   O3   180.00   0.0  0
 EPL  CONST_08  C3    C2   C4   O3   180.00   0.0  0
 EPL  CONST_09  O5    C1   C3   C2   180.00   0.0  0
 EPL  CONST_10  C6    C5   C1   O5   180.00   0.0  0
 EPL  CONST_11  H5    C5   C6   C4   180.00   0.0  0
 EPL  CONST_12  H3    C3   C2   C4   180.00   0.0  0
 EPL  CONST_13  H6    C6   C4   C2   180.00   0.0  0
 EPL  CONST_14  H2    C2   C3   C1   180.00   0.0  0
 EPL  Var_01    C6    C4   O3   P     98.30  30.0  2
 EPL  Var_02    C5    C1   O5   C7    -0.67  30.0  2
 EPL  Var_03    H71   C7   O5   C1   -60.60  30.0  3
 EPL  Var_04    C9    C8   O2   P    160.27  30.0  3
 EPL  Var_05    C11   C10  O4   P   -166.63  30.0  3
 EPL  Var_06    O4    P    O2   C8    41.74  30.0  2
 EPL  Var_07    H91   C9   C8   O2   -62.15  30.0  3
 EPL  Var_08    H111  C11  C10  O4  -179.49  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
 EPL  plan-1  O3  0.020
 EPL  plan-1  C4  0.020
 EPL  plan-1  C2  0.020
 EPL  plan-1  C3  0.020
 EPL  plan-1  C1  0.020
 EPL  plan-1  O5  0.020
 EPL  plan-1  C5  0.020
 EPL  plan-1  C6  0.020
 EPL  plan-1  H6  0.020
 EPL  plan-1  H5  0.020
 EPL  plan-1  H3  0.020
 EPL  plan-1  H2  0.020

