# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 16:15:02 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: {[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC[C@H](OCC(O)=O)c1ccc(Cl)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
 V77  V77  '{[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid'  ligand  43  20  .  2022-07-22  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_V77
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
 V77  C1   C   CR16  0  -0.197   3.4911   1.6149  -1.1822
 V77  C10  C   CH1   0   0.003   0.2583  -0.3015  -0.6078
 V77  C11  C   CH2   0  -0.415  -3.3198   1.0809   0.1223
 V77  C12  C   CH2   0  -0.421  -2.2449   0.1608  -0.4429
 V77  C13  C   C     0   0.498   0.6122  -3.8527   0.1676
 V77  C14  C   CH2   0  -0.244   0.8565  -2.5684  -0.5798
 V77  C15  C   CH2   0  -0.440  -0.8379   0.6100  -0.0692
 V77  C16  C   CH3   0  -0.666  -8.2957   2.0407   0.5215
 V77  C2   C   CR16  0  -0.326   2.2615   1.0070  -1.3933
 V77  C3   C   CR6   0  -0.055   4.0907   1.5023   0.0615
 V77  C4   C   CR6   0   0.094   1.6260   0.3013  -0.3786
 V77  C5   C   CR16  0  -0.200   3.4832   0.7959   1.0888
 V77  C6   C   CH2   0  -0.415  -7.2208   1.1718  -0.1167
 V77  C7   C   CR16  0  -0.296   2.2518   0.2009   0.8609
 V77  C8   C   CH2   0  -0.405  -5.8118   1.5606   0.3145
 V77  C9   C   CH2   0  -0.405  -4.7293   0.6774  -0.2922
 V77  CL   CL  CL    0  -0.133   5.6308   2.2520   0.3371
 V77  O1   O   O2    0  -0.474   0.1255  -1.5526   0.0294
 V77  O2   O   O     0  -0.423  -0.0641  -3.9708   1.1523
 V77  O3   O   OH1   0  -0.585   1.2593  -4.8600  -0.4125
 V77  H1   H   HCR6  0   0.279   3.9746   2.1623  -1.9798
 V77  H2   H   HCH1  0   0.224   0.1101  -0.4179  -1.6936
 V77  H3   H   HCH2  0   0.210  -3.2504   1.0883   1.2157
 V77  H4   H   HCH2  0   0.209  -3.1298   2.1102  -0.2002
 V77  H5   H   HCH2  0   0.225  -2.4168  -0.8589  -0.0880
 V77  H6   H   HCH2  0   0.211  -2.3324   0.1264  -1.5345
 V77  H7   H   HCH2  0   0.254   1.9385  -2.3743  -0.5795
 V77  H8   H   HCH2  0   0.259   0.5681  -2.7107  -1.6311
 V77  H9   H   HCH2  0   0.228  -0.7367   0.6829   1.0192
 V77  H10  H   HCH2  0   0.238  -0.6610   1.6164  -0.4588
 V77  H11  H   HCH3  0   0.214  -8.1576   3.0926   0.2637
 V77  H12  H   HCH3  0   0.225  -9.2942   1.7503   0.1927
 V77  H13  H   HCH3  0   0.223  -8.2690   1.9632   1.6100
 V77  H14  H   HCR6  0   0.280   1.7965   1.0850  -2.3691
 V77  H15  H   HCR6  0   0.286   3.9618   0.7095   2.0548
 V77  H16  H   HCH2  0   0.207  -7.3989   0.1224   0.1374
 V77  H17  H   HCH2  0   0.207  -7.2952   1.2355  -1.2069
 V77  H18  H   HCR6  0   0.254   1.7813  -0.3538   1.6631
 V77  H19  H   HCH2  0   0.206  -5.6267   2.6053   0.0414
 V77  H20  H   HCH2  0   0.206  -5.7427   1.5176   1.4073
 V77  H21  H   HCH2  0   0.201  -4.8069   0.7044  -1.3849
 V77  H22  H   HCH2  0   0.201  -4.9074  -0.3643  -0.0033
 V77  H23  H   HOH1  0   0.459   1.1012  -5.6744   0.0828

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
 V77  O2   C13  double    1.200  0.020  1.200
 V77  O3   C13  single    1.330  0.020  1.330
 V77  C13  C14  single    1.506  0.020  1.506
 V77  C14  O1   single    1.392  0.020  1.392
 V77  O1   C10  single    1.410  0.020  1.410
 V77  C9   C8   single    1.523  0.020  1.523
 V77  C9   C11  single    1.524  0.020  1.524
 V77  C12  C15  single    1.524  0.020  1.524
 V77  C12  C11  single    1.524  0.020  1.524
 V77  C8   C6   single    1.524  0.020  1.524
 V77  C15  C10  single    1.524  0.020  1.524
 V77  C10  C4   single    1.512  0.020  1.512
 V77  C16  C6   single    1.522  0.020  1.522
 V77  C2   C4   aromatic  1.390  0.020  1.390
 V77  C2   C1   aromatic  1.388  0.020  1.388
 V77  C4   C7   aromatic  1.392  0.020  1.392
 V77  C1   C3   aromatic  1.385  0.020  1.385
 V77  C7   C5   aromatic  1.387  0.020  1.387
 V77  C3   C5   aromatic  1.387  0.020  1.387
 V77  C3   CL   single    1.735  0.020  1.735
 V77  C1   H1   single    0.930  0.020  1.080
 V77  C10  H2   single    0.970  0.020  1.090
 V77  C11  H3   single    0.970  0.020  1.090
 V77  C11  H4   single    0.970  0.020  1.090
 V77  C12  H5   single    0.970  0.020  1.090
 V77  C12  H6   single    0.970  0.020  1.090
 V77  C14  H7   single    0.970  0.020  1.090
 V77  C14  H8   single    0.970  0.020  1.090
 V77  C15  H9   single    0.970  0.020  1.090
 V77  C15  H10  single    0.970  0.020  1.090
 V77  C16  H11  single    0.970  0.020  1.090
 V77  C16  H12  single    0.970  0.020  1.090
 V77  C16  H13  single    0.970  0.020  1.090
 V77  C2   H14  single    0.930  0.020  1.080
 V77  C5   H15  single    0.930  0.020  1.080
 V77  C6   H16  single    0.970  0.020  1.090
 V77  C6   H17  single    0.970  0.020  1.090
 V77  C7   H18  single    0.930  0.020  1.080
 V77  C8   H19  single    0.970  0.020  1.090
 V77  C8   H20  single    0.970  0.020  1.090
 V77  C9   H21  single    0.970  0.020  1.090
 V77  C9   H22  single    0.970  0.020  1.090
 V77  O3   H23  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
 V77  H1   C1   C3   120.64  3.000
 V77  H1   C1   C2   120.38  3.000
 V77  C3   C1   C2   118.98  3.000
 V77  H2   C10  O1   109.81  3.000
 V77  H2   C10  C4   108.24  3.000
 V77  O1   C10  C4   111.74  3.000
 V77  H2   C10  C15  108.34  3.000
 V77  C4   C10  C15  111.01  3.000
 V77  O1   C10  C15  107.65  3.000
 V77  H4   C11  H3   106.05  3.000
 V77  H4   C11  C9   109.23  3.000
 V77  H3   C11  C9   109.38  3.000
 V77  H4   C11  C12  109.63  3.000
 V77  H3   C11  C12  109.24  3.000
 V77  C9   C11  C12  113.07  3.000
 V77  H6   C12  H5   106.35  3.000
 V77  H6   C12  C15  109.11  3.000
 V77  H5   C12  C15  109.92  3.000
 V77  H6   C12  C11  109.40  3.000
 V77  H5   C12  C11  109.38  3.000
 V77  C15  C12  C11  112.49  3.000
 V77  O3   C13  O2   123.87  3.000
 V77  O3   C13  C14  110.52  3.000
 V77  O2   C13  C14  125.62  3.000
 V77  H8   C14  H7   106.33  3.000
 V77  H8   C14  O1   112.04  3.000
 V77  H7   C14  O1   112.83  3.000
 V77  H8   C14  C13  108.77  3.000
 V77  H7   C14  C13  108.07  3.000
 V77  O1   C14  C13  108.66  3.000
 V77  H10  C15  H9   106.13  3.000
 V77  H10  C15  C12  109.48  3.000
 V77  H9   C15  C12  110.40  3.000
 V77  H10  C15  C10  107.95  3.000
 V77  H9   C15  C10  108.93  3.000
 V77  C12  C15  C10  113.66  3.000
 V77  H13  C16  H12  107.71  3.000
 V77  H13  C16  H11  107.50  3.000
 V77  H12  C16  H11  107.52  3.000
 V77  H13  C16  C6   111.11  3.000
 V77  H12  C16  C6   111.60  3.000
 V77  H11  C16  C6   111.20  3.000
 V77  H14  C2   C4   119.86  3.000
 V77  H14  C2   C1   119.05  3.000
 V77  C4   C2   C1   121.10  3.000
 V77  CL   C3   C5   119.42  3.000
 V77  CL   C3   C1   119.45  3.000
 V77  C5   C3   C1   121.12  3.000
 V77  C7   C4   C2   118.76  3.000
 V77  C7   C4   C10  120.85  3.000
 V77  C2   C4   C10  120.35  3.000
 V77  H15  C5   C7   120.37  3.000
 V77  H15  C5   C3   120.56  3.000
 V77  C7   C5   C3   119.07  3.000
 V77  H17  C6   H16  106.02  3.000
 V77  H17  C6   C8   109.26  3.000
 V77  H16  C6   C8   109.24  3.000
 V77  H17  C6   C16  109.65  3.000
 V77  H16  C6   C16  109.57  3.000
 V77  C8   C6   C16  112.87  3.000
 V77  H18  C7   C5   118.95  3.000
 V77  H18  C7   C4   120.08  3.000
 V77  C5   C7   C4   120.97  3.000
 V77  H20  C8   H19  105.98  3.000
 V77  H20  C8   C9   109.24  3.000
 V77  H19  C8   C9   109.49  3.000
 V77  H20  C8   C6   109.30  3.000
 V77  H19  C8   C6   109.21  3.000
 V77  C9   C8   C6   113.36  3.000
 V77  H22  C9   H21  105.95  3.000
 V77  H22  C9   C8   109.32  3.000
 V77  H21  C9   C8   109.42  3.000
 V77  H22  C9   C11  109.30  3.000
 V77  H21  C9   C11  109.28  3.000
 V77  C8   C9   C11  113.30  3.000
 V77  C14  O1   C10  113.59  3.000
 V77  H23  O3   C13  109.58  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
 V77  CONST_01  C7   C4   C2   C1      0.00   0.0  0
 V77  CONST_02  C7   C5   C3   C1      0.00   0.0  0
 V77  CONST_03  C5   C7   C4   C2      0.00   0.0  0
 V77  CONST_04  C5   C3   C1   C2      0.00   0.0  0
 V77  CONST_05  C4   C2   C1   C3      0.00   0.0  0
 V77  CONST_06  C4   C7   C5   C3      0.00   0.0  0
 V77  CONST_07  C10  C4   C2   C1    180.00   0.0  0
 V77  CONST_08  C5   C7   C4   C10   180.00   0.0  0
 V77  CONST_09  CL   C3   C1   C2    180.00   0.0  0
 V77  CONST_10  CL   C3   C5   C7    180.00   0.0  0
 V77  CONST_11  H15  C5   C3   C1    180.00   0.0  0
 V77  CONST_12  H18  C7   C4   C2    180.00   0.0  0
 V77  CONST_13  H14  C2   C1   C3    180.00   0.0  0
 V77  CONST_14  H1   C1   C2   C4    180.00   0.0  0
 V77  CONST_15  H23  O3   C13  C14   180.00   0.0  0
 V77  Var_01    C13  C14  O1   C10  -178.79  30.0  1
 V77  Var_02    C11  C12  C15  C10   179.33  30.0  1
 V77  Var_03    C6   C8   C9   C11   179.09  30.0  3
 V77  Var_04    C8   C9   C11  C12   177.72  30.0  1
 V77  Var_05    C9   C11  C12  C15   177.58  30.0  3
 V77  Var_06    C9   C8   C6   C16   178.65  30.0  1
 V77  Var_07    O2   C13  C14  O1     -2.34  30.0  1
 V77  Var_08    H11  C16  C6   C8     59.46  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 V77  chir_01  C10  O1  C15  C4  negativ

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
 V77  plan-1  C1   0.020
 V77  plan-1  C10  0.020
 V77  plan-1  C2   0.020
 V77  plan-1  C3   0.020
 V77  plan-1  C4   0.020
 V77  plan-1  C5   0.020
 V77  plan-1  C7   0.020
 V77  plan-1  CL   0.020
 V77  plan-1  H1   0.020
 V77  plan-1  H14  0.020
 V77  plan-1  H15  0.020
 V77  plan-1  H18  0.020
 V77  plan-2  C13  0.020
 V77  plan-2  C14  0.020
 V77  plan-2  O2   0.020
 V77  plan-2  O3   0.020
 V77  plan-2  H23  0.020

