# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 08:08:25 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: octadecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(O)=O
#
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
 STE  STE  'octadecanoic acid        '  ligand  55  20  .  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_STE
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
 STE  C1    C  C      0   0.410  -0.0133   0.0859   -9.7142
 STE  O1    O  O      0  -0.610   1.2332   0.0640   -9.7309
 STE  O2    O  OC    -1  -0.635  -0.7630   0.1422  -10.7128
 STE  C2    C  CH2    0  -0.581  -0.7183   0.0337   -8.3473
 STE  C3    C  CH2    0  -0.402   0.1824   0.0377   -7.1225
 STE  C4    C  CH2    0  -0.409  -0.6040  -0.0046   -5.8174
 STE  C5    C  CH2    0  -0.410   0.2787   0.0072   -4.5752
 STE  C6    C  CH2    0  -0.410  -0.5161  -0.0284   -3.2759
 STE  C7    C  CH2    0  -0.412   0.3573  -0.0096   -2.0274
 STE  C8    C  CH2    0  -0.412  -0.4482  -0.0382   -0.7343
 STE  C9    C  CH2    0  -0.412   0.4163  -0.0138    0.5203
 STE  C10   C  CH2    0  -0.412  -0.3983  -0.0358    1.8078
 STE  C11   C  CH2    0  -0.412   0.4580  -0.0085    3.0680
 STE  C12   C  CH2    0  -0.412  -0.3645  -0.0265    4.3504
 STE  C13   C  CH2    0  -0.412   0.4845   0.0037    5.6155
 STE  C14   C  CH2    0  -0.411  -0.3451  -0.0137    6.8935
 STE  C15   C  CH2    0  -0.412   0.4975   0.0148    8.1628
 STE  C16   C  CH2    0  -0.406  -0.3382  -0.0023    9.4367
 STE  C17   C  CH2    0  -0.419   0.4974   0.0232   10.7111
 STE  C18   C  CH3    0  -0.662  -0.3549   0.0045   11.9727
 STE  H21   H  HCH2   0   0.216  -1.3554  -0.8593   -8.3291
 STE  H22   H  HCH2   0   0.214  -1.4175   0.8763   -8.2905
 STE  H31   H  HCH2   0   0.199   0.8172   0.9294   -7.1315
 STE  H32   H  HCH2   0   0.200   0.8651  -0.8167   -7.1601
 STE  H41   H  HCH2   0   0.201  -1.2373  -0.8995   -5.8016
 STE  H42   H  HCH2   0   0.201  -1.2914   0.8485   -5.7775
 STE  H51   H  HCH2   0   0.204   0.9125   0.9014   -4.5891
 STE  H52   H  HCH2   0   0.204   0.9629  -0.8483   -4.6073
 STE  H61   H  HCH2   0   0.205  -1.1482  -0.9238   -3.2622
 STE  H62   H  HCH2   0   0.205  -1.2029   0.8253   -3.2485
 STE  H71   H  HCH2   0   0.205   0.9909   0.8846   -2.0411
 STE  H72   H  HCH2   0   0.206   1.0415  -0.8653   -2.0493
 STE  H81   H  HCH2   0   0.206  -1.0804  -0.9334   -0.7210
 STE  H82   H  HCH2   0   0.206  -1.1346   0.8160   -0.7167
 STE  H91   H  HCH2   0   0.206   1.0507   0.8799    0.5069
 STE  H92   H  HCH2   0   0.206   1.0999  -0.8702    0.5075
 STE  H101  H  HCH2   0   0.206  -1.0322  -0.9298    1.8202
 STE  H102  H  HCH2   0   0.206  -1.0831   0.8197    1.8175
 STE  H111  H  HCH2   0   0.206   1.0934   0.8844    3.0562
 STE  H112  H  HCH2   0   0.206   1.1408  -0.8657    3.0618
 STE  H121  H  HCH2   0   0.206  -0.9989  -0.9202    4.3615
 STE  H122  H  HCH2   0   0.206  -1.0490   0.8294    4.3535
 STE  H131  H  HCH2   0   0.206   1.1188   0.8974    5.6061
 STE  H132  H  HCH2   0   0.206   1.1684  -0.8526    5.6144
 STE  H141  H  HCH2   0   0.206  -0.9805  -0.9068    6.9008
 STE  H142  H  HCH2   0   0.206  -1.0286   0.8429    6.8932
 STE  H151  H  HCH2   0   0.206   1.1331   0.9077    8.1571
 STE  H152  H  HCH2   0   0.206   1.1803  -0.8424    8.1647
 STE  H161  H  HCH2   0   0.205  -0.9755  -0.8942    9.4407
 STE  H162  H  HCH2   0   0.205  -1.0204   0.8555    9.4349
 STE  H171  H  HCH2   0   0.210   1.1329   0.9143   10.7092
 STE  H172  H  HCH2   0   0.210   1.1780  -0.8340   10.7143
 STE  H181  H  HCH3   0   0.225   0.2574   0.0217   12.8751
 STE  H182  H  HCH3   0   0.215  -1.0212   0.8686   12.0092
 STE  H183  H  HCH3   0   0.215  -0.9767  -0.8920   12.0127

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
 STE  C1   O1    deloc   1.247  0.020  1.247
 STE  C1   O2    deloc   1.250  0.020  1.250
 STE  C1   C2    single  1.539  0.020  1.539
 STE  C2   C3    single  1.520  0.020  1.520
 STE  C2   H21   single  0.970  0.020  1.090
 STE  C2   H22   single  0.970  0.020  1.090
 STE  C3   C4    single  1.524  0.020  1.524
 STE  C3   H31   single  0.970  0.020  1.090
 STE  C3   H32   single  0.970  0.020  1.090
 STE  C4   C5    single  1.524  0.020  1.524
 STE  C4   H41   single  0.970  0.020  1.090
 STE  C4   H42   single  0.970  0.020  1.090
 STE  C5   C6    single  1.524  0.020  1.524
 STE  C5   H51   single  0.970  0.020  1.090
 STE  C5   H52   single  0.970  0.020  1.090
 STE  C6   C7    single  1.524  0.020  1.524
 STE  C6   H61   single  0.970  0.020  1.090
 STE  C6   H62   single  0.970  0.020  1.090
 STE  C7   C8    single  1.524  0.020  1.524
 STE  C7   H71   single  0.970  0.020  1.090
 STE  C7   H72   single  0.970  0.020  1.090
 STE  C8   C9    single  1.524  0.020  1.524
 STE  C8   H81   single  0.970  0.020  1.090
 STE  C8   H82   single  0.970  0.020  1.090
 STE  C9   C10   single  1.524  0.020  1.524
 STE  C9   H91   single  0.970  0.020  1.090
 STE  C9   H92   single  0.970  0.020  1.090
 STE  C10  C11   single  1.524  0.020  1.524
 STE  C10  H101  single  0.970  0.020  1.090
 STE  C10  H102  single  0.970  0.020  1.090
 STE  C11  C12   single  1.524  0.020  1.524
 STE  C11  H111  single  0.970  0.020  1.090
 STE  C11  H112  single  0.970  0.020  1.090
 STE  C12  C13   single  1.524  0.020  1.524
 STE  C12  H121  single  0.970  0.020  1.090
 STE  C12  H122  single  0.970  0.020  1.090
 STE  C13  C14   single  1.524  0.020  1.524
 STE  C13  H131  single  0.970  0.020  1.090
 STE  C13  H132  single  0.970  0.020  1.090
 STE  C14  C15   single  1.524  0.020  1.524
 STE  C14  H141  single  0.970  0.020  1.090
 STE  C14  H142  single  0.970  0.020  1.090
 STE  C15  C16   single  1.524  0.020  1.524
 STE  C15  H151  single  0.970  0.020  1.090
 STE  C15  H152  single  0.970  0.020  1.090
 STE  C16  C17   single  1.524  0.020  1.524
 STE  C16  H161  single  0.970  0.020  1.090
 STE  C16  H162  single  0.970  0.020  1.090
 STE  C17  C18   single  1.523  0.020  1.523
 STE  C17  H171  single  0.970  0.020  1.090
 STE  C17  H172  single  0.970  0.020  1.090
 STE  C18  H181  single  0.970  0.020  1.090
 STE  C18  H182  single  0.970  0.020  1.090
 STE  C18  H183  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
 STE  C2    C1   O2    115.88  3.000
 STE  C2    C1   O1    117.99  3.000
 STE  O2    C1   O1    126.13  3.000
 STE  H22   C2   H21   104.73  3.000
 STE  H22   C2   C3    109.52  3.000
 STE  H21   C2   C3    109.44  3.000
 STE  H22   C2   C1    108.19  3.000
 STE  H21   C2   C1    107.96  3.000
 STE  C3    C2   C1    116.37  3.000
 STE  H32   C3   H31   105.90  3.000
 STE  H32   C3   C4    109.25  3.000
 STE  H31   C3   C4    109.20  3.000
 STE  H32   C3   C2    109.87  3.000
 STE  H31   C3   C2    109.82  3.000
 STE  C4    C3   C2    112.59  3.000
 STE  H42   C4   H41   105.81  3.000
 STE  H42   C4   C5    109.12  3.000
 STE  H41   C4   C5    109.22  3.000
 STE  H42   C4   C3    109.45  3.000
 STE  H41   C4   C3    109.45  3.000
 STE  C5    C4   C3    113.51  3.000
 STE  H52   C5   H51   105.99  3.000
 STE  H52   C5   C6    109.42  3.000
 STE  H51   C5   C6    109.36  3.000
 STE  H52   C5   C4    109.38  3.000
 STE  H51   C5   C4    109.33  3.000
 STE  C6    C5   C4    113.13  3.000
 STE  H62   C6   H61   105.95  3.000
 STE  H62   C6   C7    109.21  3.000
 STE  H61   C6   C7    109.29  3.000
 STE  H62   C6   C5    109.27  3.000
 STE  H61   C6   C5    109.31  3.000
 STE  C7    C6   C5    113.54  3.000
 STE  H72   C7   H71   106.02  3.000
 STE  H72   C7   C8    109.41  3.000
 STE  H71   C7   C8    109.36  3.000
 STE  H72   C7   C6    109.38  3.000
 STE  H71   C7   C6    109.34  3.000
 STE  C8    C7   C6    113.08  3.000
 STE  H82   C8   H81   105.97  3.000
 STE  H82   C8   C9    109.24  3.000
 STE  H81   C8   C9    109.29  3.000
 STE  H82   C8   C7    109.27  3.000
 STE  H81   C8   C7    109.31  3.000
 STE  C9    C8   C7    113.49  3.000
 STE  H92   C9   H91   106.02  3.000
 STE  H92   C9   C10   109.40  3.000
 STE  H91   C9   C10   109.37  3.000
 STE  H92   C9   C8    109.37  3.000
 STE  H91   C9   C8    109.35  3.000
 STE  C10   C9   C8    113.09  3.000
 STE  H102  C10  H101  105.97  3.000
 STE  H102  C10  C11   109.26  3.000
 STE  H101  C10  C11   109.28  3.000
 STE  H102  C10  C9    109.28  3.000
 STE  H101  C10  C9    109.31  3.000
 STE  C11   C10  C9    113.46  3.000
 STE  H112  C11  H111  106.02  3.000
 STE  H112  C11  C12   109.38  3.000
 STE  H111  C11  C12   109.37  3.000
 STE  H112  C11  C10   109.36  3.000
 STE  H111  C11  C10   109.36  3.000
 STE  C12   C11  C10   113.11  3.000
 STE  H122  C12  H121  105.98  3.000
 STE  H122  C12  C13   109.28  3.000
 STE  H121  C12  C13   109.28  3.000
 STE  H122  C12  C11   109.29  3.000
 STE  H121  C12  C11   109.30  3.000
 STE  C13   C12  C11   113.44  3.000
 STE  H132  C13  H131  106.02  3.000
 STE  H132  C13  C14   109.37  3.000
 STE  H131  C13  C14   109.36  3.000
 STE  H132  C13  C12   109.36  3.000
 STE  H131  C13  C12   109.36  3.000
 STE  C14   C13  C12   113.13  3.000
 STE  H142  C14  H141  105.98  3.000
 STE  H142  C14  C15   109.30  3.000
 STE  H141  C14  C15   109.29  3.000
 STE  H142  C14  C13   109.29  3.000
 STE  H141  C14  C13   109.30  3.000
 STE  C15   C14  C13   113.42  3.000
 STE  H152  C15  H151  106.02  3.000
 STE  H152  C15  C16   109.36  3.000
 STE  H151  C15  C16   109.37  3.000
 STE  H152  C15  C14   109.35  3.000
 STE  H151  C15  C14   109.36  3.000
 STE  C16   C15  C14   113.14  3.000
 STE  H162  C16  H161  105.96  3.000
 STE  H162  C16  C17   109.24  3.000
 STE  H161  C16  C17   109.23  3.000
 STE  H162  C16  C15   109.34  3.000
 STE  H161  C16  C15   109.33  3.000
 STE  C17   C16  C15   113.47  3.000
 STE  H172  C17  H171  106.06  3.000
 STE  H172  C17  C18   109.63  3.000
 STE  H171  C17  C18   109.65  3.000
 STE  H172  C17  C16   109.29  3.000
 STE  H171  C17  C16   109.30  3.000
 STE  C18   C17  C16   112.69  3.000
 STE  H183  C18  H182  107.52  3.000
 STE  H183  C18  H181  107.60  3.000
 STE  H182  C18  H181  107.61  3.000
 STE  H183  C18  C17   111.05  3.000
 STE  H182  C18  C17   111.07  3.000
 STE  H181  C18  C17   111.79  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
 STE  Var_01  C4    C3   C2   C1    179.54  30.0  3
 STE  Var_02  C3    C2   C1   O1      3.30  30.0  3
 STE  Var_03  C5    C4   C3   C2   -179.65  30.0  3
 STE  Var_04  C6    C5   C4   C3    179.72  30.0  3
 STE  Var_05  C7    C6   C5   C4   -179.70  30.0  3
 STE  Var_06  C8    C7   C6   C5    179.70  30.0  3
 STE  Var_07  C9    C8   C7   C6   -179.76  30.0  3
 STE  Var_08  C10   C9   C8   C7    179.72  30.0  3
 STE  Var_09  C11   C10  C9   C8   -179.87  30.0  3
 STE  Var_10  C12   C11  C10  C9    179.82  30.0  3
 STE  Var_11  C13   C12  C11  C10  -179.88  30.0  3
 STE  Var_12  C14   C13  C12  C11   179.97  30.0  3
 STE  Var_13  C15   C14  C13  C12   179.94  30.0  3
 STE  Var_14  C16   C15  C14  C13   179.98  30.0  3
 STE  Var_15  C17   C16  C15  C14   179.88  30.0  3
 STE  Var_16  C18   C17  C16  C15  -179.96  30.0  3
 STE  Var_17  H181  C18  C17  C16   179.92  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
 STE  plan-1  C1  0.020
 STE  plan-1  O1  0.020
 STE  plan-1  O2  0.020
 STE  plan-1  C2  0.020

