# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 14:25:55 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  56  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   0.549   0.0718   0.0649   -9.6302
 STE  O1    O  O     0  -0.446   1.2706   0.1223   -9.7494
 STE  O2    O  OH1   0  -0.599  -0.7559   0.0279  -10.6717
 STE  C2    C  CH2   0  -0.580  -0.6725   0.0307   -8.3246
 STE  C3    C  CH2   0  -0.418   0.2265   0.0299   -7.0989
 STE  C4    C  CH2   0  -0.415  -0.5821   0.0119   -5.8076
 STE  C5    C  CH2   0  -0.413   0.2912   0.0099   -4.5593
 STE  C6    C  CH2   0  -0.412  -0.5153   0.0009   -3.2668
 STE  C7    C  CH2   0  -0.412   0.3519   0.0029   -2.0139
 STE  C8    C  CH2   0  -0.412  -0.4592  -0.0004   -0.7242
 STE  C9    C  CH2   0  -0.412   0.4026   0.0001    0.5325
 STE  C10   C  CH2   0  -0.412  -0.4140  -0.0007    1.8189
 STE  C11   C  CH2   0  -0.412   0.4428   0.0039    3.0791
 STE  C12   C  CH2   0  -0.412  -0.3784  -0.0001    4.3624
 STE  C13   C  CH2   0  -0.412   0.4739   0.0069    5.6256
 STE  C14   C  CH2   0  -0.411  -0.3520   0.0065    6.9060
 STE  C15   C  CH2   0  -0.412   0.4952   0.0074    8.1726
 STE  C16   C  CH2   0  -0.406  -0.3361   0.0056    9.4495
 STE  C17   C  CH2   0  -0.419   0.5046   0.0077   10.7207
 STE  C18   C  CH3   0  -0.662  -0.3431   0.0061   11.9854
 STE  HO2   H  HOH1  0   0.478  -0.2495   0.0565  -11.4971
 STE  H21   H  HCH2  0   0.274  -1.3229  -0.8499   -8.3249
 STE  H22   H  HCH2  0   0.275  -1.3500   0.8908   -8.3006
 STE  H31   H  HCH2  0   0.224   0.8715   0.9126   -7.1106
 STE  H32   H  HCH2  0   0.225   0.8901  -0.8389   -7.1249
 STE  H41   H  HCH2  0   0.212  -1.2341  -0.8687   -5.7960
 STE  H42   H  HCH2  0   0.212  -1.2475   0.8820   -5.7819
 STE  H51   H  HCH2  0   0.208   0.9453   0.8891   -4.5732
 STE  H52   H  HCH2  0   0.209   0.9544  -0.8620   -4.5810
 STE  H61   H  HCH2  0   0.207  -1.1699  -0.8779   -3.2534
 STE  H62   H  HCH2  0   0.207  -1.1794   0.8724   -3.2482
 STE  H71   H  HCH2  0   0.206   1.0073   0.8814   -2.0283
 STE  H72   H  HCH2  0   0.207   1.0148  -0.8695   -2.0291
 STE  H81   H  HCH2  0   0.206  -1.1177  -0.8764   -0.7119
 STE  H82   H  HCH2  0   0.206  -1.1199   0.8739   -0.7097
 STE  H91   H  HCH2  0   0.206   1.0606   0.8764    0.5207
 STE  H92   H  HCH2  0   0.206   1.0631  -0.8743    0.5206
 STE  H101  H  HCH2  0   0.206  -1.0714  -0.8775    1.8307
 STE  H102  H  HCH2  0   0.206  -1.0758   0.8728    1.8284
 STE  H111  H  HCH2  0   0.206   1.0977   0.8826    3.0694
 STE  H112  H  HCH2  0   0.206   1.1068  -0.8679    3.0700
 STE  H121  H  HCH2  0   0.206  -1.0323  -0.8795    4.3715
 STE  H122  H  HCH2  0   0.206  -1.0437   0.8709    4.3698
 STE  H131  H  HCH2  0   0.206   1.1294   0.8851    5.6163
 STE  H132  H  HCH2  0   0.206   1.1373  -0.8654    5.6210
 STE  H141  H  HCH2  0   0.206  -1.0111  -0.8691    6.9120
 STE  H142  H  HCH2  0   0.206  -1.0122   0.8813    6.9115
 STE  H151  H  HCH2  0   0.206   1.1535   0.8836    8.1688
 STE  H152  H  HCH2  0   0.206   1.1558  -0.8671    8.1681
 STE  H161  H  HCH2  0   0.205  -0.9940  -0.8711    9.4533
 STE  H162  H  HCH2  0   0.205  -0.9984   0.8789    9.4529
 STE  H171  H  HCH2  0   0.210   1.1613   0.8834   10.7186
 STE  H172  H  HCH2  0   0.210   1.1646  -0.8654   10.7190
 STE  H181  H  HCH3  0   0.225   0.2726   0.0105   12.8857
 STE  H182  H  HCH3  0   0.215  -0.9913   0.8838   12.0245
 STE  H183  H  HCH3  0   0.215  -0.9834  -0.8772   12.0278

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    double  1.206  0.020  1.206
 STE  C1   O2    single  1.331  0.020  1.331
 STE  C1   C2    single  1.503  0.020  1.503
 STE  O2   HO2   single  0.850  0.020  0.980
 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  1.523  0.020  1.523
 STE  C4   H41   single  0.970  0.020  1.090
 STE  C4   H42   single  0.970  0.020  1.090
 STE  C5   C6    single  1.523  0.020  1.523
 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  1.523  0.020  1.523
 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    111.78  3.000
 STE  C2    C1   O1    125.39  3.000
 STE  O2    C1   O1    122.83  3.000
 STE  HO2   O2   C1    109.93  3.000
 STE  H22   C2   H21   105.32  3.000
 STE  H22   C2   C3    110.41  3.000
 STE  H21   C2   C3    110.55  3.000
 STE  H22   C2   C1    107.91  3.000
 STE  H21   C2   C1    108.19  3.000
 STE  C3    C2   C1    114.05  3.000
 STE  H32   C3   H31   106.45  3.000
 STE  H32   C3   C4    109.44  3.000
 STE  H31   C3   C4    109.37  3.000
 STE  H32   C3   C2    109.88  3.000
 STE  H31   C3   C2    109.87  3.000
 STE  C4    C3   C2    111.69  3.000
 STE  H42   C4   H41   106.05  3.000
 STE  H42   C4   C5    109.27  3.000
 STE  H41   C4   C5    109.35  3.000
 STE  H42   C4   C3    109.44  3.000
 STE  H41   C4   C3    109.53  3.000
 STE  C5    C4   C3    112.97  3.000
 STE  H52   C5   H51   106.07  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    109.31  3.000
 STE  C6    C5   C4    113.06  3.000
 STE  H62   C6   H61   105.99  3.000
 STE  H62   C6   C7    109.26  3.000
 STE  H61   C6   C7    109.33  3.000
 STE  H62   C6   C5    109.30  3.000
 STE  H61   C6   C5    109.35  3.000
 STE  C7    C6   C5    113.35  3.000
 STE  H72   C7   H71   106.03  3.000
 STE  H72   C7   C8    109.40  3.000
 STE  H71   C7   C8    109.34  3.000
 STE  H72   C7   C6    109.37  3.000
 STE  H71   C7   C6    109.30  3.000
 STE  C8    C7   C6    113.15  3.000
 STE  H82   C8   H81   105.98  3.000
 STE  H82   C8   C9    109.26  3.000
 STE  H81   C8   C9    109.31  3.000
 STE  H82   C8   C7    109.30  3.000
 STE  H81   C8   C7    109.34  3.000
 STE  C9    C8   C7    113.40  3.000
 STE  H92   C9   H91   106.02  3.000
 STE  H92   C9   C10   109.38  3.000
 STE  H91   C9   C10   109.35  3.000
 STE  H92   C9   C8    109.37  3.000
 STE  H91   C9   C8    109.32  3.000
 STE  C10   C9   C8    113.15  3.000
 STE  H102  C10  H101  105.98  3.000
 STE  H102  C10  C11   109.27  3.000
 STE  H101  C10  C11   109.32  3.000
 STE  H102  C10  C9    109.30  3.000
 STE  H101  C10  C9    109.33  3.000
 STE  C11   C10  C9    113.38  3.000
 STE  H112  C11  H111  106.00  3.000
 STE  H112  C11  C12   109.36  3.000
 STE  H111  C11  C12   109.37  3.000
 STE  H112  C11  C10   109.36  3.000
 STE  H111  C11  C10   109.34  3.000
 STE  C12   C11  C10   113.18  3.000
 STE  H122  C12  H121  105.99  3.000
 STE  H122  C12  C13   109.29  3.000
 STE  H121  C12  C13   109.30  3.000
 STE  H122  C12  C11   109.31  3.000
 STE  H121  C12  C11   109.31  3.000
 STE  C13   C12  C11   113.38  3.000
 STE  H132  C13  H131  106.01  3.000
 STE  H132  C13  C14   109.36  3.000
 STE  H131  C13  C14   109.37  3.000
 STE  H132  C13  C12   109.35  3.000
 STE  H131  C13  C12   109.34  3.000
 STE  C14   C13  C12   113.17  3.000
 STE  H142  C14  H141  105.99  3.000
 STE  H142  C14  C15   109.29  3.000
 STE  H141  C14  C15   109.29  3.000
 STE  H142  C14  C13   109.30  3.000
 STE  H141  C14  C13   109.31  3.000
 STE  C15   C14  C13   113.40  3.000
 STE  H152  C15  H151  106.02  3.000
 STE  H152  C15  C16   109.35  3.000
 STE  H151  C15  C16   109.36  3.000
 STE  H152  C15  C14   109.34  3.000
 STE  H151  C15  C14   109.36  3.000
 STE  C16   C15  C14   113.16  3.000
 STE  H162  C16  H161  105.94  3.000
 STE  H162  C16  C17   109.25  3.000
 STE  H161  C16  C17   109.22  3.000
 STE  H162  C16  C15   109.35  3.000
 STE  H161  C16  C15   109.35  3.000
 STE  C17   C16  C15   113.45  3.000
 STE  H172  C17  H171  106.05  3.000
 STE  H172  C17  C18   109.65  3.000
 STE  H171  C17  C18   109.66  3.000
 STE  H172  C17  C16   109.28  3.000
 STE  H171  C17  C16   109.30  3.000
 STE  C18   C17  C16   112.69  3.000
 STE  H183  C18  H182  107.50  3.000
 STE  H183  C18  H181  107.59  3.000
 STE  H182  C18  H181  107.60  3.000
 STE  H183  C18  C17   111.08  3.000
 STE  H182  C18  C17   111.07  3.000
 STE  H181  C18  C17   111.80  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  CONST_01  HO2   O2   C1   O1      0.00   0.0  0
 STE  Var_01    C4    C3   C2   C1    179.30  30.0  3
 STE  Var_02    C3    C2   C1   O1     -1.88  30.0  3
 STE  Var_03    C5    C4   C3   C2    179.97  30.0  3
 STE  Var_04    C6    C5   C4   C3    179.64  30.0  3
 STE  Var_05    C7    C6   C5   C4   -179.83  30.0  3
 STE  Var_06    C8    C7   C6   C5    179.76  30.0  3
 STE  Var_07    C9    C8   C7   C6    179.93  30.0  3
 STE  Var_08    C10   C9   C8   C7    179.90  30.0  3
 STE  Var_09    C11   C10  C9   C8   -179.83  30.0  3
 STE  Var_10    C12   C11  C10  C9   -179.87  30.0  3
 STE  Var_11    C13   C12  C11  C10  -179.90  30.0  3
 STE  Var_12    C14   C13  C12  C11   179.85  30.0  3
 STE  Var_13    C15   C14  C13  C12   179.75  30.0  3
 STE  Var_14    C16   C15  C14  C13  -179.94  30.0  3
 STE  Var_15    C17   C16  C15  C14  -179.95  30.0  3
 STE  Var_16    C18   C17  C16  C15   179.99  30.0  3
 STE  Var_17    H181  C18  C17  C16  -179.84  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
 STE  plan-1  HO2  0.020

