# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 05:27:51 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 4-heptylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCc1ccc(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
 EPT  EPT  '4-heptylphenol           '  ligand  34  14  .  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_EPT
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
 EPT  C1    C  CR6   0   0.117   0.0503  -0.7295  -1.7960
 EPT  C2    C  CR16  0  -0.301   1.2449  -0.4241  -2.4456
 EPT  C3    C  CR16  0  -0.323   1.2647   0.0975  -3.7297
 EPT  C4    C  CR6   0   0.334   0.0680   0.3303  -4.4031
 EPT  C5    C  CR16  0  -0.369  -1.1361   0.0320  -3.7721
 EPT  C6    C  CR16  0  -0.302  -1.1342  -0.4894  -2.4855
 EPT  C7    C  CH2   0  -0.503   0.0411  -1.2561  -0.3883
 EPT  C8    C  CH2   0  -0.408   0.0237  -0.1457   0.6626
 EPT  C9    C  CH2   0  -0.416   0.0058  -0.6891   2.0855
 EPT  C10   C  CH2   0  -0.412  -0.0121   0.3990   3.1508
 EPT  C11   C  CH2   0  -0.406  -0.0328  -0.1564   4.5695
 EPT  C12   C  CH2   0  -0.419  -0.0498   0.9227   5.6444
 EPT  C13   C  CH3   0  -0.661  -0.0737   0.3522   7.0559
 EPT  O4    O  OH1   0  -0.637   0.1320   0.8357  -5.6540
 EPT  H2    H  HCR6  0   0.244   2.1878  -0.6023  -1.9411
 EPT  H3    H  HCR6  0   0.258   2.2073   0.3216  -4.2140
 EPT  H5    H  HCR6  0   0.266  -2.0781   0.2011  -4.2821
 EPT  H6    H  HCR6  0   0.247  -2.0835  -0.7177  -2.0148
 EPT  H71   H  HCH2  0   0.232   0.9187  -1.8888  -0.2256
 EPT  H72   H  HCH2  0   0.233  -0.8309  -1.9002  -0.2420
 EPT  H81   H  HCH2  0   0.217  -0.8518   0.4925   0.5024
 EPT  H82   H  HCH2  0   0.217   0.8987   0.4987   0.5253
 EPT  H91   H  HCH2  0   0.209   0.8799  -1.3325   2.2366
 EPT  H92   H  HCH2  0   0.209  -0.8686  -1.3371   2.2127
 EPT  H101  H  HCH2  0   0.207  -0.8859   1.0430   3.0012
 EPT  H102  H  HCH2  0   0.207   0.8632   1.0463   3.0268
 EPT  H111  H  HCH2  0   0.206   0.8402  -0.8022   4.7171
 EPT  H112  H  HCH2  0   0.206  -0.9083  -0.8041   4.6920
 EPT  H121  H  HCH2  0   0.210  -0.9213   1.5682   5.4968
 EPT  H122  H  HCH2  0   0.210   0.8262   1.5678   5.5245
 EPT  H131  H  HCH3  0   0.225  -0.0859   1.1416   7.8081
 EPT  H132  H  HCH3  0   0.215  -0.9573  -0.2694   7.2142
 EPT  H133  H  HCH3  0   0.215   0.8026  -0.2712   7.2441
 EPT  HO4   H  HOH1  0   0.472  -0.7547   0.9639  -6.0080

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
 EPT  C1   C2    aromatic  1.394  0.020  1.394
 EPT  C1   C6    aromatic  1.391  0.020  1.391
 EPT  C1   C7    single    1.503  0.020  1.503
 EPT  C2   C3    aromatic  1.386  0.020  1.386
 EPT  C2   H2    single    0.930  0.020  1.080
 EPT  C3   C4    aromatic  1.393  0.020  1.393
 EPT  C3   H3    single    0.930  0.020  1.080
 EPT  C4   C5    aromatic  1.392  0.020  1.392
 EPT  C4   O4    single    1.351  0.020  1.351
 EPT  C5   C6    aromatic  1.388  0.020  1.388
 EPT  C5   H5    single    0.930  0.020  1.080
 EPT  C6   H6    single    0.930  0.020  1.080
 EPT  C7   C8    single    1.529  0.020  1.529
 EPT  C7   H71   single    0.970  0.020  1.090
 EPT  C7   H72   single    0.970  0.020  1.090
 EPT  C8   C9    single    1.523  0.020  1.523
 EPT  C8   H81   single    0.970  0.020  1.090
 EPT  C8   H82   single    0.970  0.020  1.090
 EPT  C9   C10   single    1.523  0.020  1.523
 EPT  C9   H91   single    0.970  0.020  1.090
 EPT  C9   H92   single    0.970  0.020  1.090
 EPT  C10  C11   single    1.524  0.020  1.524
 EPT  C10  H101  single    0.970  0.020  1.090
 EPT  C10  H102  single    0.970  0.020  1.090
 EPT  C11  C12   single    1.523  0.020  1.523
 EPT  C11  H111  single    0.970  0.020  1.090
 EPT  C11  H112  single    0.970  0.020  1.090
 EPT  C12  C13   single    1.523  0.020  1.523
 EPT  C12  H121  single    0.970  0.020  1.090
 EPT  C12  H122  single    0.970  0.020  1.090
 EPT  C13  H131  single    0.970  0.020  1.090
 EPT  C13  H132  single    0.970  0.020  1.090
 EPT  C13  H133  single    0.970  0.020  1.090
 EPT  O4   HO4   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
 EPT  C7    C1   C6    121.29  3.000
 EPT  C7    C1   C2    121.24  3.000
 EPT  C6    C1   C2    117.44  3.000
 EPT  H2    C2   C3    118.72  3.000
 EPT  H2    C2   C1    119.51  3.000
 EPT  C3    C2   C1    121.77  3.000
 EPT  H3    C3   C4    119.80  3.000
 EPT  H3    C3   C2    120.30  3.000
 EPT  C4    C3   C2    119.90  3.000
 EPT  O4    C4   C5    122.76  3.000
 EPT  O4    C4   C3    118.01  3.000
 EPT  C5    C4   C3    119.23  3.000
 EPT  H5    C5   C6    119.71  3.000
 EPT  H5    C5   C4    120.32  3.000
 EPT  C6    C5   C4    119.97  3.000
 EPT  H6    C6   C5    118.71  3.000
 EPT  H6    C6   C1    119.60  3.000
 EPT  C5    C6   C1    121.68  3.000
 EPT  H72   C7   H71   106.20  3.000
 EPT  H72   C7   C8    109.07  3.000
 EPT  H71   C7   C8    109.08  3.000
 EPT  H72   C7   C1    109.66  3.000
 EPT  H71   C7   C1    109.69  3.000
 EPT  C8    C7   C1    112.92  3.000
 EPT  H82   C8   H81   106.12  3.000
 EPT  H82   C8   C9    109.65  3.000
 EPT  H81   C8   C9    109.58  3.000
 EPT  H82   C8   C7    109.39  3.000
 EPT  H81   C8   C7    109.37  3.000
 EPT  C9    C8   C7    112.53  3.000
 EPT  H92   C9   H91   105.86  3.000
 EPT  H92   C9   C10   109.38  3.000
 EPT  H91   C9   C10   109.42  3.000
 EPT  H92   C9   C8    109.20  3.000
 EPT  H91   C9   C8    109.20  3.000
 EPT  C10   C9   C8    113.50  3.000
 EPT  H102  C10  H101  105.93  3.000
 EPT  H102  C10  C11   109.36  3.000
 EPT  H101  C10  C11   109.30  3.000
 EPT  H102  C10  C9    109.48  3.000
 EPT  H101  C10  C9    109.50  3.000
 EPT  C11   C10  C9    113.02  3.000
 EPT  H112  C11  H111  105.84  3.000
 EPT  H112  C11  C12   109.33  3.000
 EPT  H111  C11  C12   109.35  3.000
 EPT  H112  C11  C10   109.29  3.000
 EPT  H111  C11  C10   109.23  3.000
 EPT  C12   C11  C10   113.52  3.000
 EPT  H122  C12  H121  105.95  3.000
 EPT  H122  C12  C13   109.57  3.000
 EPT  H121  C12  C13   109.48  3.000
 EPT  H122  C12  C11   109.35  3.000
 EPT  H121  C12  C11   109.36  3.000
 EPT  C13   C12  C11   112.89  3.000
 EPT  H133  C13  H132  107.43  3.000
 EPT  H133  C13  H131  107.66  3.000
 EPT  H132  C13  H131  107.64  3.000
 EPT  H133  C13  C12   111.17  3.000
 EPT  H132  C13  C12   111.13  3.000
 EPT  H131  C13  C12   111.62  3.000
 EPT  HO4   O4   C4    110.27  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
 EPT  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 EPT  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 EPT  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 EPT  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 EPT  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 EPT  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 EPT  CONST_07  O4    C4   C3   C2    180.00   0.0  0
 EPT  CONST_08  C7    C1   C2   C3    180.00   0.0  0
 EPT  CONST_09  C7    C1   C6   C5    180.00   0.0  0
 EPT  CONST_10  O4    C4   C5   C6    180.00   0.0  0
 EPT  CONST_11  H3    C3   C2   C1    180.00   0.0  0
 EPT  CONST_12  H5    C5   C6   C1    180.00   0.0  0
 EPT  CONST_13  H6    C6   C1   C2    180.00   0.0  0
 EPT  CONST_14  H2    C2   C3   C4    180.00   0.0  0
 EPT  Var_01    C8    C7   C1   C2     87.75  30.0  2
 EPT  Var_02    C9    C8   C7   C1    179.65  30.0  3
 EPT  Var_03    C10   C9   C8   C7   -179.98  30.0  3
 EPT  Var_04    C11   C10  C9   C8    179.88  30.0  3
 EPT  Var_05    C12   C11  C10  C9    179.95  30.0  3
 EPT  Var_06    C13   C12  C11  C10   179.86  30.0  3
 EPT  Var_07    H131  C13  C12  C11  -179.98  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
 EPT  plan-1  C1  0.020
 EPT  plan-1  C2  0.020
 EPT  plan-1  C3  0.020
 EPT  plan-1  C4  0.020
 EPT  plan-1  C5  0.020
 EPT  plan-1  C6  0.020
 EPT  plan-1  C7  0.020
 EPT  plan-1  O4  0.020
 EPT  plan-1  H2  0.020
 EPT  plan-1  H3  0.020
 EPT  plan-1  H5  0.020
 EPT  plan-1  H6  0.020

