# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 12:00:04 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 5-ethyl-2-phenoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc(Oc2ccccc2)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
 E9P  E9P  '5-ethyl-2-phenoxyphenol  '  ligand  30  16  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E9P
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
 E9P  C1    C  CR6   0   0.270  -0.2271  -0.3766   0.3264
 E9P  C2    C  CR6   0   0.291  -1.2808  -1.2859   0.1853
 E9P  C3    C  CR16  0  -0.440  -2.5415  -0.8130  -0.1529
 E9P  C4    C  CR6   0   0.126  -2.7786   0.5425  -0.3687
 E9P  C5    C  CR16  0  -0.326  -1.7155   1.4274  -0.2382
 E9P  C6    C  CR16  0  -0.312  -0.4507   0.9732   0.1158
 E9P  O7    O  O2    0  -0.505   0.9667  -0.9016   0.7326
 E9P  C8    C  CR6   0   0.327   2.1322  -0.2654   0.4039
 E9P  C9    C  CR16  0  -0.328   3.0136   0.0420   1.4294
 E9P  C10   C  CR16  0  -0.250   4.2375   0.6262   1.1276
 E9P  C11   C  CR16  0  -0.264   4.5732   0.9106  -0.1880
 E9P  C12   C  CR16  0  -0.249   3.6805   0.6000  -1.2066
 E9P  C13   C  CR16  0  -0.309   2.4585   0.0097  -0.9196
 E9P  C14   C  CH2   0  -0.503  -4.1645   1.0377  -0.6810
 E9P  CAA   C  CH3   0  -0.655  -4.8602   1.6112   0.5517
 E9P  O16   O  OH1   0  -0.625  -1.0089  -2.5877   0.3989
 E9P  H6    H  HCR6  0   0.276   0.3605   1.6818   0.2232
 E9P  H3    H  HCR6  0   0.265  -3.3598  -1.5197  -0.2497
 E9P  H16   H  HOH1  0   0.476  -1.7982  -3.1199   0.2505
 E9P  H5    H  HCR6  0   0.248  -1.8684   2.4868  -0.4022
 E9P  H141  H  HCH2  0   0.240  -4.1148   1.8044  -1.4576
 E9P  H142  H  HCH2  0   0.238  -4.7637   0.2220  -1.0912
 E9P  H9    H  HCR6  0   0.269   2.7433  -0.1743   2.4557
 E9P  H13   H  HCR6  0   0.276   1.7684  -0.2348  -1.7180
 E9P  H10   H  HCR6  0   0.262   4.9236   0.8667   1.9294
 E9P  H11   H  HCR6  0   0.258   5.5226   1.3736  -0.4218
 E9P  H12   H  HCR6  0   0.263   3.9416   0.8069  -2.2362
 E9P  HAA1  H  HCH3  0   0.230  -5.8640   1.9599   0.3071
 E9P  HAA2  H  HCH3  0   0.225  -4.9471   0.8610   1.3388
 E9P  HAA3  H  HCH3  0   0.225  -4.3048   2.4578   0.9573

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
 E9P  C1   C2    aromatic  1.399  0.020  1.399
 E9P  C1   C6    aromatic  1.384  0.020  1.384
 E9P  C1   O7    single    1.366  0.020  1.366
 E9P  C2   C3    aromatic  1.388  0.020  1.388
 E9P  C2   O16   single    1.347  0.020  1.347
 E9P  C3   C4    aromatic  1.393  0.020  1.393
 E9P  C4   C5    aromatic  1.389  0.020  1.389
 E9P  C4   C14   single    1.505  0.020  1.505
 E9P  C5   C6    aromatic  1.390  0.020  1.390
 E9P  O7   C8    single    1.368  0.020  1.368
 E9P  C8   C9    aromatic  1.387  0.020  1.387
 E9P  C8   C13   aromatic  1.391  0.020  1.391
 E9P  C9   C10   aromatic  1.389  0.020  1.389
 E9P  C10  C11   aromatic  1.387  0.020  1.387
 E9P  C11  C12   aromatic  1.390  0.020  1.390
 E9P  C12  C13   aromatic  1.387  0.020  1.387
 E9P  C14  CAA   single    1.527  0.020  1.527
 E9P  C6   H6    single    0.930  0.020  1.080
 E9P  C3   H3    single    0.930  0.020  1.080
 E9P  O16  H16   single    0.850  0.020  0.980
 E9P  C5   H5    single    0.930  0.020  1.080
 E9P  C14  H141  single    0.970  0.020  1.090
 E9P  C14  H142  single    0.970  0.020  1.090
 E9P  C9   H9    single    0.930  0.020  1.080
 E9P  C13  H13   single    0.930  0.020  1.080
 E9P  C10  H10   single    0.930  0.020  1.080
 E9P  C11  H11   single    0.930  0.020  1.080
 E9P  C12  H12   single    0.930  0.020  1.080
 E9P  CAA  HAA1  single    0.970  0.020  1.090
 E9P  CAA  HAA2  single    0.970  0.020  1.090
 E9P  CAA  HAA3  single    0.970  0.020  1.090

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
 E9P  O7    C1   C6    124.14  3.000
 E9P  O7    C1   C2    116.00  3.000
 E9P  C6    C1   C2    119.79  3.000
 E9P  O16   C2   C3    123.44  3.000
 E9P  O16   C2   C1    117.40  3.000
 E9P  C3    C2   C1    119.15  3.000
 E9P  H3    C3   C4    119.44  3.000
 E9P  H3    C3   C2    118.98  3.000
 E9P  C4    C3   C2    121.58  3.000
 E9P  C14   C4   C5    120.98  3.000
 E9P  C14   C4   C3    120.61  3.000
 E9P  C5    C4   C3    118.36  3.000
 E9P  H5    C5   C6    119.13  3.000
 E9P  H5    C5   C4    120.06  3.000
 E9P  C6    C5   C4    120.81  3.000
 E9P  H6    C6   C5    119.56  3.000
 E9P  H6    C6   C1    120.14  3.000
 E9P  C5    C6   C1    120.29  3.000
 E9P  C8    O7   C1    119.62  3.000
 E9P  C13   C8   C9    120.72  3.000
 E9P  C13   C8   O7    121.38  3.000
 E9P  C9    C8   O7    117.83  3.000
 E9P  H9    C9   C10   120.64  3.000
 E9P  H9    C9   C8    119.86  3.000
 E9P  C10   C9   C8    119.50  3.000
 E9P  H10   C10  C11   120.24  3.000
 E9P  H10   C10  C9    119.40  3.000
 E9P  C11   C10  C9    120.35  3.000
 E9P  H11   C11  C12   120.07  3.000
 E9P  H11   C11  C10   120.34  3.000
 E9P  C12   C11  C10   119.60  3.000
 E9P  H12   C12  C13   119.39  3.000
 E9P  H12   C12  C11   119.98  3.000
 E9P  C13   C12  C11   120.62  3.000
 E9P  H13   C13  C12   120.32  3.000
 E9P  H13   C13  C8    120.48  3.000
 E9P  C12   C13  C8    119.20  3.000
 E9P  H142  C14  H141  106.39  3.000
 E9P  H142  C14  CAA   109.50  3.000
 E9P  H141  C14  CAA   109.33  3.000
 E9P  H142  C14  C4    109.73  3.000
 E9P  H141  C14  C4    109.67  3.000
 E9P  CAA   C14  C4    112.06  3.000
 E9P  HAA3  CAA  HAA2  107.83  3.000
 E9P  HAA3  CAA  HAA1  107.69  3.000
 E9P  HAA2  CAA  HAA1  107.96  3.000
 E9P  HAA3  CAA  C14   111.08  3.000
 E9P  HAA2  CAA  C14   111.13  3.000
 E9P  HAA1  CAA  C14   111.00  3.000
 E9P  H16   O16  C2    110.13  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
 E9P  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 E9P  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 E9P  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 E9P  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 E9P  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 E9P  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 E9P  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 E9P  CONST_08  C11   C12  C13  C8      0.00   0.0  0
 E9P  CONST_09  C12   C13  C8   C9      0.00   0.0  0
 E9P  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 E9P  CONST_11  C13   C8   C9   C10     0.00   0.0  0
 E9P  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 E9P  CONST_13  C14   C4   C3   C2    180.00   0.0  0
 E9P  CONST_14  O7    C1   C2   C3    180.00   0.0  0
 E9P  CONST_15  O16   C2   C3   C4    180.00   0.0  0
 E9P  CONST_16  O7    C1   C6   C5    180.00   0.0  0
 E9P  CONST_17  O16   C2   C1   C6    180.00   0.0  0
 E9P  CONST_18  C14   C4   C5   C6    180.00   0.0  0
 E9P  CONST_19  C10   C9   C8   O7    180.00   0.0  0
 E9P  CONST_20  C12   C13  C8   O7    180.00   0.0  0
 E9P  CONST_21  H3    C3   C2   C1    180.00   0.0  0
 E9P  CONST_22  H5    C5   C6   C1    180.00   0.0  0
 E9P  CONST_23  H6    C6   C1   C2    180.00   0.0  0
 E9P  CONST_24  H10   C10  C9   C8    180.00   0.0  0
 E9P  CONST_25  H12   C12  C13  C8    180.00   0.0  0
 E9P  CONST_26  H13   C13  C8   C9    180.00   0.0  0
 E9P  CONST_27  H11   C11  C10  C9    180.00   0.0  0
 E9P  CONST_28  H9    C9   C10  C11   180.00   0.0  0
 E9P  Var_01    C9    C8   O7   C1    126.70  30.0  2
 E9P  Var_02    CAA   C14  C4   C3     99.13  30.0  2
 E9P  Var_03    HAA1  CAA  C14  C4   -179.71  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
 E9P  plan-1  C1   0.020
 E9P  plan-1  C2   0.020
 E9P  plan-1  C3   0.020
 E9P  plan-1  C4   0.020
 E9P  plan-1  C5   0.020
 E9P  plan-1  C6   0.020
 E9P  plan-1  O7   0.020
 E9P  plan-1  C14  0.020
 E9P  plan-1  O16  0.020
 E9P  plan-1  H6   0.020
 E9P  plan-1  H3   0.020
 E9P  plan-1  H5   0.020
 E9P  plan-2  O7   0.020
 E9P  plan-2  C8   0.020
 E9P  plan-2  C9   0.020
 E9P  plan-2  C10  0.020
 E9P  plan-2  C11  0.020
 E9P  plan-2  C12  0.020
 E9P  plan-2  C13  0.020
 E9P  plan-2  H9   0.020
 E9P  plan-2  H13  0.020
 E9P  plan-2  H10  0.020
 E9P  plan-2  H11  0.020
 E9P  plan-2  H12  0.020

