# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 17:21:08 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: (7S)-7-hydroxy-1-phenyloctane-1,3,5-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)CC(=O)CC(=O)CC(=O)c1ccccc1
#
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
 HTK  HTK  (7S)-7-hydroxy-1-phenyloctane-1,3,5-trione  ligand  34  18  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HTK
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
 HTK  C1   C  CR16  0  -0.259  -2.5455   0.2303  -1.4191
 HTK  C2   C  CR16  0  -0.240  -3.7496   0.0391  -2.0740
 HTK  C3   C  CR16  0  -0.244  -4.8251  -0.5309  -1.4016
 HTK  C4   C  CR16  0  -0.237  -4.6923  -0.9094  -0.0728
 HTK  C5   C  CR16  0  -0.287  -3.4857  -0.7211   0.5840
 HTK  C6   C  CR6   0  -0.007  -2.4014  -0.1506  -0.0830
 HTK  C7   C  C     0   0.382  -1.0948   0.0660   0.5864
 HTK  O7   O  O     0  -0.385  -0.1721   0.6019   0.0078
 HTK  C8   C  CH2   0  -0.728  -0.9379  -0.3845   2.0210
 HTK  C9   C  C     0   0.446   0.4708  -0.1814   2.5287
 HTK  O9   O  O     0  -0.374   0.7104   0.5300   3.4725
 HTK  C10  C  CH2   0  -0.694   1.5561  -0.9389   1.8064
 HTK  C11  C  C     0   0.432   2.4982  -0.0259   1.0342
 HTK  O11  O  O     0  -0.387   2.7743   1.0821   1.4187
 HTK  C12  C  CH2   0  -0.596   3.0563  -0.6285  -0.2272
 HTK  C13  C  CH1   0   0.031   4.2762   0.0862  -0.7933
 HTK  O13  O  OH1   0  -0.665   5.3569   0.0527   0.1172
 HTK  C14  C  CH3   0  -0.685   4.6607  -0.4847  -2.1504
 HTK  H1   H  HCR6  0   0.266  -1.7119   0.6750  -1.9458
 HTK  H2   H  HCR6  0   0.267  -3.8534   0.3339  -3.1097
 HTK  H3   H  HCR6  0   0.270  -5.7667  -0.6791  -1.9142
 HTK  H4   H  HCR6  0   0.269  -5.5277  -1.3517   0.4529
 HTK  H5   H  HCR6  0   0.270  -3.4033  -1.0220   1.6200
 HTK  H6   H  HCH2  0   0.315  -1.6459   0.1570   2.6534
 HTK  H7   H  HCH2  0   0.314  -1.1891  -1.4482   2.1008
 HTK  H8   H  HCH2  0   0.324   2.1755  -1.4593   2.5461
 HTK  H9   H  HCH2  0   0.285   1.1490  -1.7057   1.1466
 HTK  H10  H  HCH2  0   0.268   3.2731  -1.6889  -0.0523
 HTK  H11  H  HCH2  0   0.284   2.2379  -0.6256  -0.9572
 HTK  H12  H  HCH1  0   0.230   4.0344   1.1445  -0.9189
 HTK  H13  H  HOH1  0   0.440   5.6489  -0.8612   0.2037
 HTK  H14  H  HCH3  0   0.223   4.9068  -1.5473  -2.0800
 HTK  H15  H  HCH3  0   0.231   3.8417  -0.3818  -2.8628
 HTK  H16  H  HCH3  0   0.240   5.5265   0.0384  -2.5572

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
 HTK  C14  C13  single    1.522  0.020  1.522
 HTK  O11  C11  double    1.205  0.020  1.205
 HTK  C13  O13  single    1.414  0.020  1.414
 HTK  C13  C12  single    1.523  0.020  1.523
 HTK  O9   C9   double    1.206  0.020  1.206
 HTK  C11  C12  single    1.505  0.020  1.505
 HTK  C11  C10  single    1.522  0.020  1.522
 HTK  C2   C1   aromatic  1.384  0.020  1.384
 HTK  C2   C3   aromatic  1.391  0.020  1.391
 HTK  C1   C6   aromatic  1.397  0.020  1.397
 HTK  C9   C10  single    1.508  0.020  1.508
 HTK  C9   C8   single    1.511  0.020  1.511
 HTK  C3   C4   aromatic  1.388  0.020  1.388
 HTK  C6   C7   single    1.484  0.020  1.484
 HTK  C6   C5   aromatic  1.395  0.020  1.395
 HTK  C7   O7   double    1.214  0.020  1.214
 HTK  C7   C8   single    1.512  0.020  1.512
 HTK  C4   C5   aromatic  1.387  0.020  1.387
 HTK  C1   H1   single    0.930  0.020  1.080
 HTK  C2   H2   single    0.930  0.020  1.080
 HTK  C3   H3   single    0.930  0.020  1.080
 HTK  C4   H4   single    0.930  0.020  1.080
 HTK  C5   H5   single    0.930  0.020  1.080
 HTK  C8   H6   single    0.970  0.020  1.090
 HTK  C8   H7   single    0.970  0.020  1.090
 HTK  C10  H8   single    0.970  0.020  1.090
 HTK  C10  H9   single    0.970  0.020  1.090
 HTK  C12  H10  single    0.970  0.020  1.090
 HTK  C12  H11  single    0.970  0.020  1.090
 HTK  C13  H12  single    0.970  0.020  1.090
 HTK  O13  H13  single    0.850  0.020  0.980
 HTK  C14  H14  single    0.970  0.020  1.090
 HTK  C14  H15  single    0.970  0.020  1.090
 HTK  C14  H16  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
 HTK  H1   C1   C6   119.89  3.000
 HTK  H1   C1   C2   119.80  3.000
 HTK  C6   C1   C2   120.31  3.000
 HTK  H2   C2   C3   120.03  3.000
 HTK  H2   C2   C1   119.93  3.000
 HTK  C3   C2   C1   120.05  3.000
 HTK  H3   C3   C4   119.95  3.000
 HTK  H3   C3   C2   120.00  3.000
 HTK  C4   C3   C2   120.05  3.000
 HTK  H4   C4   C5   119.83  3.000
 HTK  H4   C4   C3   120.19  3.000
 HTK  C5   C4   C3   119.98  3.000
 HTK  H5   C5   C6   120.83  3.000
 HTK  H5   C5   C4   118.82  3.000
 HTK  C6   C5   C4   120.36  3.000
 HTK  C7   C6   C5   121.89  3.000
 HTK  C5   C6   C1   119.26  3.000
 HTK  C7   C6   C1   118.85  3.000
 HTK  C8   C7   O7   120.33  3.000
 HTK  C8   C7   C6   118.42  3.000
 HTK  O7   C7   C6   121.25  3.000
 HTK  H7   C8   H6   106.88  3.000
 HTK  H7   C8   C9   108.65  3.000
 HTK  H6   C8   C9   110.05  3.000
 HTK  H7   C8   C7   109.54  3.000
 HTK  H6   C8   C7   109.52  3.000
 HTK  C9   C8   C7   112.06  3.000
 HTK  C10  C9   O9   121.89  3.000
 HTK  C10  C9   C8   116.27  3.000
 HTK  O9   C9   C8   121.84  3.000
 HTK  H9   C10  H8   106.58  3.000
 HTK  H9   C10  C11  110.24  3.000
 HTK  H8   C10  C11  106.10  3.000
 HTK  H9   C10  C9   111.99  3.000
 HTK  H8   C10  C9   108.78  3.000
 HTK  C11  C10  C9   112.78  3.000
 HTK  C12  C11  O11  123.41  3.000
 HTK  C12  C11  C10  114.49  3.000
 HTK  O11  C11  C10  122.10  3.000
 HTK  H11  C12  H10  104.85  3.000
 HTK  H11  C12  C13  110.43  3.000
 HTK  H10  C12  C13  110.79  3.000
 HTK  H11  C12  C11  106.26  3.000
 HTK  H10  C12  C11  109.08  3.000
 HTK  C13  C12  C11  114.87  3.000
 HTK  H12  C13  C14  108.47  3.000
 HTK  H12  C13  O13  105.44  3.000
 HTK  C14  C13  O13  111.86  3.000
 HTK  H12  C13  C12  108.66  3.000
 HTK  O13  C13  C12  111.21  3.000
 HTK  C14  C13  C12  110.96  3.000
 HTK  H13  O13  C13  108.19  3.000
 HTK  H16  C14  H15  107.90  3.000
 HTK  H16  C14  H14  108.16  3.000
 HTK  H15  C14  H14  107.64  3.000
 HTK  H16  C14  C13  110.70  3.000
 HTK  H15  C14  C13  110.95  3.000
 HTK  H14  C14  C13  111.36  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
 HTK  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 HTK  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 HTK  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 HTK  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 HTK  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 HTK  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 HTK  CONST_07  C7   C6   C1   C2    180.00   0.0  0
 HTK  CONST_08  C7   C6   C5   C4    180.00   0.0  0
 HTK  CONST_09  H3   C3   C2   C1    180.00   0.0  0
 HTK  CONST_10  H5   C5   C6   C1    180.00   0.0  0
 HTK  CONST_11  H4   C4   C3   C2    180.00   0.0  0
 HTK  CONST_12  H1   C1   C2   C3    180.00   0.0  0
 HTK  CONST_13  H2   C2   C3   C4    180.00   0.0  0
 HTK  Var_01    O7   C7   C6   C1      2.30  30.0  2
 HTK  Var_02    C9   C8   C7   C6    176.12  30.0  3
 HTK  Var_03    O9   C9   C8   C7    119.64  30.0  1
 HTK  Var_04    C11  C10  C9   C8    112.46  30.0  3
 HTK  Var_05    O11  C11  C10  C9     32.90  30.0  1
 HTK  Var_06    C13  C12  C11  C10  -163.44  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
 HTK  chir_01  C13  C14  O13  C12  positiv

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
 HTK  plan-1  C1   0.020
 HTK  plan-1  C2   0.020
 HTK  plan-1  C3   0.020
 HTK  plan-1  C4   0.020
 HTK  plan-1  C5   0.020
 HTK  plan-1  C6   0.020
 HTK  plan-1  C7   0.020
 HTK  plan-1  H1   0.020
 HTK  plan-1  H2   0.020
 HTK  plan-1  H3   0.020
 HTK  plan-1  H4   0.020
 HTK  plan-1  H5   0.020
 HTK  plan-2  C6   0.020
 HTK  plan-2  C7   0.020
 HTK  plan-2  O7   0.020
 HTK  plan-2  C8   0.020
 HTK  plan-3  C8   0.020
 HTK  plan-3  C9   0.020
 HTK  plan-3  O9   0.020
 HTK  plan-3  C10  0.020
 HTK  plan-4  C10  0.020
 HTK  plan-4  C11  0.020
 HTK  plan-4  O11  0.020
 HTK  plan-4  C12  0.020

