# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 02:48:25 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: (1S,3S)-3-methylcyclohexan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CCC[C@H](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
 NWO  NWO  "(1S,3S)-3-methylcyclohexan-1-ol"
  ligand  22  8  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NWO
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
 NWO  C02  C  CR16  0   0.072  15.3636  -10.9200  12.9044
 NWO  C03  C  C     0  -0.438  16.1815  -12.1938  12.6769
 NWO  C04  C  CR16  0  -0.237  17.6708  -11.9142  12.4163
 NWO  C05  C  CH3   0  -0.654  18.3159  -13.0523  11.6387
 NWO  C06  C  C     0  -0.431  17.8328  -10.5709  11.7109
 NWO  C07  C  C     0  -0.438  17.3454   -9.4133  12.5969
 NWO  C08  C  C     0  -0.484  16.2275   -9.8477  13.5548
 NWO  O01  O  OH1   0  -0.676  14.2315  -11.2626  13.6811
 NWO  H1   H  HCR6  0   0.189  15.0381  -10.5330  11.9264
 NWO  H2   H  H     0   0.219  15.7591  -12.7516  11.8351
 NWO  H3   H  H     0   0.224  16.0849  -12.8353  13.5574
 NWO  H4   H  HCR6  0   0.218  18.1824  -11.8417  13.3836
 NWO  H5   H  HCH3  0   0.223  18.1654  -14.0117  12.1374
 NWO  H6   H  HCH3  0   0.212  17.8881  -13.1316  10.6364
 NWO  H7   H  HCH3  0   0.223  19.3912  -12.9003  11.5304
 NWO  H8   H  H     0   0.226  18.8772  -10.4133  11.4310
 NWO  H9   H  H     0   0.214  17.2684  -10.5976  10.7728
 NWO  H10  H  H     0   0.225  18.1793   -9.0136  13.1775
 NWO  H11  H  H     0   0.223  16.9936   -8.5940  11.9662
 NWO  H12  H  H     0   0.219  16.6471  -10.2422  14.4858
 NWO  H13  H  H     0   0.230  15.6172   -8.9832  13.8320
 NWO  H14  H  HOH1  0   0.441  13.6768  -10.4799  13.7567

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
 NWO  C05  C04  single  1.522  0.020  1.522
 NWO  C06  C04  single  1.526  0.020  1.526
 NWO  C06  C07  single  1.537  0.020  1.537
 NWO  C04  C03  single  1.538  0.020  1.538
 NWO  C03  C02  single  1.531  0.020  1.531
 NWO  C07  C08  single  1.535  0.020  1.535
 NWO  C02  C08  single  1.523  0.020  1.523
 NWO  C02  O01  single  1.415  0.020  1.415
 NWO  C02  H1   single  0.970  0.020  1.090
 NWO  C03  H2   single  0.970  0.020  1.090
 NWO  C03  H3   single  0.970  0.020  1.090
 NWO  C04  H4   single  0.970  0.020  1.090
 NWO  C05  H5   single  0.970  0.020  1.090
 NWO  C05  H6   single  0.970  0.020  1.090
 NWO  C05  H7   single  0.970  0.020  1.090
 NWO  C06  H8   single  0.970  0.020  1.090
 NWO  C06  H9   single  0.970  0.020  1.090
 NWO  C07  H10  single  0.970  0.020  1.090
 NWO  C07  H11  single  0.970  0.020  1.090
 NWO  C08  H12  single  0.970  0.020  1.090
 NWO  C08  H13  single  0.970  0.020  1.090
 NWO  O01  H14  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
 NWO  H1   C02  O01  109.64  3.000
 NWO  H1   C02  C08  107.43  3.000
 NWO  O01  C02  C08  112.95  3.000
 NWO  H1   C02  C03  108.57  3.000
 NWO  O01  C02  C03  107.91  3.000
 NWO  C08  C02  C03  110.26  3.000
 NWO  H3   C03  H2   106.63  3.000
 NWO  H3   C03  C04  109.18  3.000
 NWO  H2   C03  C04  109.64  3.000
 NWO  H3   C03  C02  108.74  3.000
 NWO  H2   C03  C02  109.40  3.000
 NWO  C04  C03  C02  113.04  3.000
 NWO  H4   C04  C06  107.46  3.000
 NWO  H4   C04  C05  107.60  3.000
 NWO  C06  C04  C05  112.16  3.000
 NWO  H4   C04  C03  108.32  3.000
 NWO  C06  C04  C03  109.95  3.000
 NWO  C05  C04  C03  111.18  3.000
 NWO  H7   C05  H6   107.75  3.000
 NWO  H7   C05  H5   107.67  3.000
 NWO  H6   C05  H5   107.53  3.000
 NWO  H7   C05  C04  111.35  3.000
 NWO  H6   C05  C04  110.91  3.000
 NWO  H5   C05  C04  111.43  3.000
 NWO  H9   C06  H8   106.06  3.000
 NWO  H9   C06  C07  110.41  3.000
 NWO  H8   C06  C07  110.01  3.000
 NWO  H9   C06  C04  108.65  3.000
 NWO  H8   C06  C04  110.30  3.000
 NWO  C07  C06  C04  111.28  3.000
 NWO  H11  C07  H10  106.16  3.000
 NWO  H11  C07  C08  109.76  3.000
 NWO  H10  C07  C08  109.15  3.000
 NWO  H11  C07  C06  109.53  3.000
 NWO  H10  C07  C06  109.88  3.000
 NWO  C08  C07  C06  112.18  3.000
 NWO  H13  C08  H12  106.44  3.000
 NWO  H13  C08  C07  109.93  3.000
 NWO  H12  C08  C07  110.70  3.000
 NWO  H13  C08  C02  110.38  3.000
 NWO  H12  C08  C02  109.08  3.000
 NWO  C07  C08  C02  110.24  3.000
 NWO  H14  O01  C02  107.90  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
 NWO  Var_01  C06  C07  C08  C02   -33.17  30.0  1
 NWO  Var_02  C08  C07  C06  C04   -29.38  30.0  1
 NWO  Var_03  H10  C07  C08  C02  -155.20  30.0  1
 NWO  Var_04  H11  C07  C08  C02    88.83  30.0  1
 NWO  Var_05  H10  C07  C06  C04    92.23  30.0  1
 NWO  Var_06  H11  C07  C06  C04  -151.51  30.0  1
 NWO  Var_07  H12  C08  C07  C06    87.61  30.0  1
 NWO  Var_08  H13  C08  C07  C06  -155.08  30.0  1
 NWO  Var_09  H8   C06  C07  C08  -151.92  30.0  1
 NWO  Var_10  H9   C06  C07  C08    91.36  30.0  1

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
 NWO  chir_01  C02  C03  C08  O01  positiv
 NWO  chir_02  C04  C05  C06  C03  negativ

