# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 21:11:32 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 5-octyl-2-phenoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCc1ccc(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
 8PS  8PS  '5-octyl-2-phenoxyphenol  '  ligand  48  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8PS
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
 8PS  C1    C  CR16  0  -0.401  -0.5642  -0.7177   0.0855
 8PS  C2    C  CR6   0   0.147  -0.0046   0.3418  -0.6217
 8PS  C3    C  CR16  0  -0.347  -0.6936   1.5506  -0.6846
 8PS  C4    C  CR16  0  -0.285  -1.9244   1.6908  -0.0606
 8PS  C5    C  CR6   0   0.179  -2.4723   0.6281   0.6342
 8PS  C6    C  CR6   0   0.325  -1.7960  -0.5900   0.7159
 8PS  C8    C  CR6   0   0.359  -4.8354   0.5989   0.5755
 8PS  C9    C  CR16  0  -0.326  -6.0100   0.9164   1.2498
 8PS  C10   C  CR16  0  -0.247  -7.2289   0.7674   0.6079
 8PS  C11   C  CR16  0  -0.272  -7.2866   0.3085  -0.7031
 8PS  C12   C  CR16  0  -0.246  -6.1080  -0.0021  -1.3646
 8PS  C13   C  CR16  0  -0.334  -4.8766   0.1399  -0.7352
 8PS  C14   C  CH2   0  -0.506   1.3437   0.1858  -1.2676
 8PS  C15   C  CH2   0  -0.412   2.4884   0.2243  -0.2536
 8PS  C16   C  CH2   0  -0.417   3.8557   0.0884  -0.9109
 8PS  C17   C  CH2   0  -0.412   5.0046   0.1047   0.0897
 8PS  C18   C  CH2   0  -0.411   6.3737  -0.0117  -0.5688
 8PS  C19   C  CH2   0  -0.406   7.5245  -0.0039   0.4296
 8PS  C20   C  CH2   0  -0.419   8.8947  -0.1139  -0.2285
 8PS  C21   C  CH3   0  -0.662  10.0363  -0.0976   0.7787
 8PS  O17   O  OH1   0  -0.624  -2.2982  -1.6480   1.3790
 8PS  O7    O  O2    0  -0.521  -3.6766   0.7520   1.2873
 8PS  H1    H  HCR6  0   0.259  -0.0429  -1.6671   0.1446
 8PS  H3    H  HCR6  0   0.250  -0.2691   2.3861  -1.2272
 8PS  H4    H  HCR6  0   0.273  -2.4637   2.6289  -0.1105
 8PS  H9    H  HCR6  0   0.270  -5.9644   1.2757   2.2702
 8PS  H10   H  HCR6  0   0.261  -8.1398   1.0144   1.1373
 8PS  H11   H  HCR6  0   0.256  -8.2398   0.1940  -1.2015
 8PS  H12   H  HCR6  0   0.262  -6.1368  -0.3625  -2.3848
 8PS  H13   H  HCR6  0   0.277  -3.9695  -0.1072  -1.2708
 8PS  H141  H  HCH2  0   0.239   1.4879   0.9792  -2.0051
 8PS  H142  H  HCH2  0   0.238   1.3839  -0.7605  -1.8155
 8PS  H151  H  HCH2  0   0.220   2.3515  -0.5792   0.4772
 8PS  H152  H  HCH2  0   0.220   2.4424   1.1623   0.3095
 8PS  H161  H  HCH2  0   0.211   3.9922   0.8996  -1.6344
 8PS  H162  H  HCH2  0   0.211   3.8902  -0.8421  -1.4886
 8PS  H171  H  HCH2  0   0.208   4.8737  -0.7151   0.8046
 8PS  H172  H  HCH2  0   0.208   4.9620   1.0286   0.6775
 8PS  H181  H  HCH2  0   0.207   6.5048   0.8118  -1.2794
 8PS  H182  H  HCH2  0   0.206   6.4145  -0.9321  -1.1625
 8PS  H191  H  HCH2  0   0.206   7.3959  -0.8301   1.1378
 8PS  H192  H  HCH2  0   0.205   7.4819   0.9142   1.0268
 8PS  H201  H  HCH2  0   0.210   9.0205   0.7078  -0.9406
 8PS  H202  H  HCH2  0   0.210   8.9389  -1.0344  -0.8195
 8PS  H211  H  HCH3  0   0.215  10.0312   0.8241   1.3637
 8PS  H212  H  HCH3  0   0.216   9.9547  -0.9314   1.4781
 8PS  H213  H  HCH3  0   0.225  11.0077  -0.1710   0.2884
 8PS  H17   H  HOH1  0   0.475  -3.1018  -1.4019   1.8524

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
 8PS  C1   C2    aromatic  1.391  0.020  1.391
 8PS  C1   C6    aromatic  1.390  0.020  1.390
 8PS  C1   H1    single    0.930  0.020  1.080
 8PS  C2   C3    aromatic  1.393  0.020  1.393
 8PS  C2   C14   single    1.503  0.020  1.503
 8PS  C3   C4    aromatic  1.387  0.020  1.387
 8PS  C3   H3    single    0.930  0.020  1.080
 8PS  C4   C5    aromatic  1.383  0.020  1.383
 8PS  C4   H4    single    0.930  0.020  1.080
 8PS  C5   C6    aromatic  1.396  0.020  1.396
 8PS  C5   O7    single    1.376  0.020  1.376
 8PS  C6   O17   single    1.346  0.020  1.346
 8PS  C8   C9    aromatic  1.391  0.020  1.391
 8PS  C8   C13   aromatic  1.389  0.020  1.389
 8PS  C8   O7    single    1.369  0.020  1.369
 8PS  C9   C10   aromatic  1.386  0.020  1.386
 8PS  C9   H9    single    0.930  0.020  1.080
 8PS  C10  C11   aromatic  1.390  0.020  1.390
 8PS  C10  H10   single    0.930  0.020  1.080
 8PS  C11  C12   aromatic  1.387  0.020  1.387
 8PS  C11  H11   single    0.930  0.020  1.080
 8PS  C12  C13   aromatic  1.390  0.020  1.390
 8PS  C12  H12   single    0.930  0.020  1.080
 8PS  C13  H13   single    0.930  0.020  1.080
 8PS  C14  C15   single    1.530  0.020  1.530
 8PS  C14  H141  single    0.970  0.020  1.090
 8PS  C14  H142  single    0.970  0.020  1.090
 8PS  C15  C16   single    1.523  0.020  1.523
 8PS  C15  H151  single    0.970  0.020  1.090
 8PS  C15  H152  single    0.970  0.020  1.090
 8PS  C16  C17   single    1.524  0.020  1.524
 8PS  C16  H161  single    0.970  0.020  1.090
 8PS  C16  H162  single    0.970  0.020  1.090
 8PS  C17  C18   single    1.524  0.020  1.524
 8PS  C17  H171  single    0.970  0.020  1.090
 8PS  C17  H172  single    0.970  0.020  1.090
 8PS  C18  C19   single    1.524  0.020  1.524
 8PS  C18  H181  single    0.970  0.020  1.090
 8PS  C18  H182  single    0.970  0.020  1.090
 8PS  C19  C20   single    1.524  0.020  1.524
 8PS  C19  H191  single    0.970  0.020  1.090
 8PS  C19  H192  single    0.970  0.020  1.090
 8PS  C20  C21   single    1.522  0.020  1.522
 8PS  C20  H201  single    0.970  0.020  1.090
 8PS  C20  H202  single    0.970  0.020  1.090
 8PS  C21  H211  single    0.970  0.020  1.090
 8PS  C21  H212  single    0.970  0.020  1.090
 8PS  C21  H213  single    0.970  0.020  1.090
 8PS  O17  H17   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
 8PS  H1    C1   C6    118.80  3.000
 8PS  H1    C1   C2    120.06  3.000
 8PS  C6    C1   C2    121.14  3.000
 8PS  C14   C2   C3    120.96  3.000
 8PS  C14   C2   C1    120.01  3.000
 8PS  C3    C2   C1    119.01  3.000
 8PS  H3    C3   C4    119.69  3.000
 8PS  H3    C3   C2    119.89  3.000
 8PS  C4    C3   C2    120.42  3.000
 8PS  H4    C4   C5    119.43  3.000
 8PS  H4    C4   C3    120.57  3.000
 8PS  C5    C4   C3    120.00  3.000
 8PS  O7    C5   C6    118.36  3.000
 8PS  O7    C5   C4    121.08  3.000
 8PS  C6    C5   C4    120.54  3.000
 8PS  O17   C6   C5    122.29  3.000
 8PS  O17   C6   C1    118.82  3.000
 8PS  C5    C6   C1    118.89  3.000
 8PS  O7    C8   C13   123.56  3.000
 8PS  O7    C8   C9    115.93  3.000
 8PS  C13   C8   C9    120.51  3.000
 8PS  H9    C9   C10   120.62  3.000
 8PS  H9    C9   C8    119.80  3.000
 8PS  C10   C9   C8    119.58  3.000
 8PS  H10   C10  C11   120.12  3.000
 8PS  H10   C10  C9    119.29  3.000
 8PS  C11   C10  C9    120.59  3.000
 8PS  H11   C11  C12   120.36  3.000
 8PS  H11   C11  C10   120.40  3.000
 8PS  C12   C11  C10   119.24  3.000
 8PS  H12   C12  C13   118.97  3.000
 8PS  H12   C12  C11   120.10  3.000
 8PS  C13   C12  C11   120.92  3.000
 8PS  H13   C13  C12   119.68  3.000
 8PS  H13   C13  C8    121.17  3.000
 8PS  C12   C13  C8    119.16  3.000
 8PS  H142  C14  H141  106.56  3.000
 8PS  H142  C14  C15   109.04  3.000
 8PS  H141  C14  C15   109.29  3.000
 8PS  H142  C14  C2    109.75  3.000
 8PS  H141  C14  C2    109.45  3.000
 8PS  C15   C14  C2    112.57  3.000
 8PS  H152  C15  H151  106.27  3.000
 8PS  H152  C15  C16   109.64  3.000
 8PS  H151  C15  C16   109.56  3.000
 8PS  H152  C15  C14   109.33  3.000
 8PS  H151  C15  C14   109.30  3.000
 8PS  C16   C15  C14   112.55  3.000
 8PS  H162  C16  H161  106.06  3.000
 8PS  H162  C16  C17   109.36  3.000
 8PS  H161  C16  C17   109.38  3.000
 8PS  H162  C16  C15   109.36  3.000
 8PS  H161  C16  C15   109.32  3.000
 8PS  C17   C16  C15   113.11  3.000
 8PS  H172  C17  H171  106.03  3.000
 8PS  H172  C17  C18   109.34  3.000
 8PS  H171  C17  C18   109.40  3.000
 8PS  H172  C17  C16   109.39  3.000
 8PS  H171  C17  C16   109.30  3.000
 8PS  C18   C17  C16   113.14  3.000
 8PS  H182  C18  H181  105.99  3.000
 8PS  H182  C18  C19   109.34  3.000
 8PS  H181  C18  C19   109.31  3.000
 8PS  H182  C18  C17   109.37  3.000
 8PS  H181  C18  C17   109.30  3.000
 8PS  C19   C18  C17   113.27  3.000
 8PS  H192  C19  H191  105.95  3.000
 8PS  H192  C19  C20   109.31  3.000
 8PS  H191  C19  C20   109.28  3.000
 8PS  H192  C19  C18   109.39  3.000
 8PS  H191  C19  C18   109.33  3.000
 8PS  C20   C19  C18   113.32  3.000
 8PS  H202  C20  H201  105.99  3.000
 8PS  H202  C20  C21   109.63  3.000
 8PS  H201  C20  C21   109.64  3.000
 8PS  H202  C20  C19   109.27  3.000
 8PS  H201  C20  C19   109.27  3.000
 8PS  C21   C20  C19   112.81  3.000
 8PS  H213  C21  H212  107.65  3.000
 8PS  H213  C21  H211  107.57  3.000
 8PS  H212  C21  H211  107.53  3.000
 8PS  H213  C21  C20   111.70  3.000
 8PS  H212  C21  C20   111.08  3.000
 8PS  H211  C21  C20   111.11  3.000
 8PS  H17   O17  C6    110.62  3.000
 8PS  C8    O7   C5    118.97  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
 8PS  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 8PS  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 8PS  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 8PS  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 8PS  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 8PS  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 8PS  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 8PS  CONST_08  C11   C12  C13  C8      0.00   0.0  0
 8PS  CONST_09  C12   C13  C8   C9      0.00   0.0  0
 8PS  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 8PS  CONST_11  C13   C8   C9   C10     0.00   0.0  0
 8PS  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 8PS  CONST_13  O7    C5   C6   C1    180.00   0.0  0
 8PS  CONST_14  O17   C6   C1   C2    180.00   0.0  0
 8PS  CONST_15  O7    C5   C4   C3    180.00   0.0  0
 8PS  CONST_16  C14   C2   C3   C4    180.00   0.0  0
 8PS  CONST_17  O17   C6   C5   C4    180.00   0.0  0
 8PS  CONST_18  C14   C2   C1   C6    180.00   0.0  0
 8PS  CONST_19  O7    C8   C9   C10   180.00   0.0  0
 8PS  CONST_20  O7    C8   C13  C12   180.00   0.0  0
 8PS  CONST_21  H3    C3   C2   C1    180.00   0.0  0
 8PS  CONST_22  H4    C4   C3   C2    180.00   0.0  0
 8PS  CONST_23  H1    C1   C2   C3    180.00   0.0  0
 8PS  CONST_24  H10   C10  C9   C8    180.00   0.0  0
 8PS  CONST_25  H12   C12  C13  C8    180.00   0.0  0
 8PS  CONST_26  H13   C13  C8   C9    180.00   0.0  0
 8PS  CONST_27  H11   C11  C10  C9    180.00   0.0  0
 8PS  CONST_28  H9    C9   C10  C11   180.00   0.0  0
 8PS  Var_01    C9    C8   O7   C5   -171.48  30.0  2
 8PS  Var_02    C15   C14  C2   C1    -74.87  30.0  2
 8PS  Var_03    C16   C15  C14  C2   -179.09  30.0  3
 8PS  Var_04    C17   C16  C15  C14  -179.16  30.0  3
 8PS  Var_05    C18   C17  C16  C15  -179.20  30.0  3
 8PS  Var_06    C19   C18  C17  C16  -179.67  30.0  3
 8PS  Var_07    C20   C19  C18  C17  -179.74  30.0  3
 8PS  Var_08    C21   C20  C19  C18   179.69  30.0  3
 8PS  Var_09    H211  C21  C20  C19   -59.52  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
 8PS  plan-1  C1   0.020
 8PS  plan-1  C2   0.020
 8PS  plan-1  C3   0.020
 8PS  plan-1  C4   0.020
 8PS  plan-1  C5   0.020
 8PS  plan-1  C6   0.020
 8PS  plan-1  C14  0.020
 8PS  plan-1  O17  0.020
 8PS  plan-1  O7   0.020
 8PS  plan-1  H1   0.020
 8PS  plan-1  H3   0.020
 8PS  plan-1  H4   0.020
 8PS  plan-2  C8   0.020
 8PS  plan-2  C9   0.020
 8PS  plan-2  C10  0.020
 8PS  plan-2  C11  0.020
 8PS  plan-2  C12  0.020
 8PS  plan-2  C13  0.020
 8PS  plan-2  O7   0.020
 8PS  plan-2  H9   0.020
 8PS  plan-2  H10  0.020
 8PS  plan-2  H11  0.020
 8PS  plan-2  H12  0.020
 8PS  plan-2  H13  0.020

