# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 10:48:30 2022
#   Inital geometry file: a 124 line input string
#   Ligand name: (10R)-10-hydroxyoctadecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC[C@@H](O)CCCCCCCCC(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
 WAD  WAD  '(10R)-10-hydroxyoctadecanoic acid'  ligand  56  21  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_WAD
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
 WAD  C4   C  CH2    0  -0.413  -48.7956  -13.4202  -33.2146
 WAD  C5   C  CH2    0  -0.415  -48.4864  -14.0503  -31.8613
 WAD  C6   C  CH2    0  -0.420  -49.3445  -15.2768  -31.5793
 WAD  C13  C  CH2    0  -0.431  -54.3329  -16.7483  -28.3363
 WAD  C15  C  CH2    0  -0.421  -55.8167  -14.6761  -28.6620
 WAD  CA   C  CH2    0  -0.572  -53.9348  -13.3325  -29.7679
 WAD  C    C  C      0   0.411  -53.3439  -12.7349  -31.0594
 WAD  O    O  OC    -1  -0.617  -52.0956  -12.6638  -31.1240
 WAD  CB   C  CH2    0  -0.425  -55.1843  -14.1824  -29.9652
 WAD  CD1  C  CH2    0  -0.435  -49.0697  -15.9641  -30.2445
 WAD  CD2  C  CH2    0  -0.430  -51.8572  -16.2903  -28.0393
 WAD  CE1  C  CH2    0  -0.469  -49.3076  -15.0582  -29.0405
 WAD  CE2  C  CH2    0  -0.468  -50.4961  -16.8203  -27.6110
 WAD  CZ   C  CH1    0   0.070  -49.3647  -15.7918  -27.7056
 WAD  OH   O  OH1    0  -0.672  -49.4938  -14.7924  -26.7063
 WAD  C1   C  CH3    0  -0.664  -47.9960  -12.3516  -36.0693
 WAD  C12  C  CH2    0  -0.416  -53.0208  -17.2196  -27.7105
 WAD  C14  C  CH2    0  -0.440  -54.8792  -15.4514  -27.7376
 WAD  C2   C  CH2    0  -0.424  -48.2626  -11.5031  -34.8323
 WAD  C3   C  CH2    0  -0.415  -47.9299  -12.2031  -33.5168
 WAD  O2   O  O      0  -0.606  -54.1499  -12.3395  -31.9255
 WAD  H9   H  HCH2   0   0.200  -49.8519  -13.1276  -33.2374
 WAD  H8   H  HCH2   0   0.210  -48.6705  -14.1754  -33.9968
 WAD  H10  H  HCH2   0   0.203  -47.4268  -14.3272  -31.8181
 WAD  H11  H  HCH2   0   0.213  -48.6366  -13.2989  -31.0797
 WAD  H13  H  HCH2   0   0.205  -50.3998  -14.9848  -31.6124
 WAD  H12  H  HCH2   0   0.213  -49.2045  -16.0016  -32.3875
 WAD  H25  H  HCH2   0   0.218  -55.0911  -17.5312  -28.2429
 WAD  H26  H  HCH2   0   0.213  -54.1638  -16.6269  -29.4109
 WAD  H30  H  HCH2   0   0.209  -56.2050  -13.8120  -28.1126
 WAD  H29  H  HCH2   0   0.209  -56.6874  -15.2955  -28.9029
 WAD  H34  H  HCH2   0   0.213  -53.1578  -13.9076  -29.2598
 WAD  H33  H  HCH2   0   0.211  -54.1769  -12.5009  -29.0923
 WAD  H32  H  HCH2   0   0.211  -55.9296  -13.6032  -30.5138
 WAD  H31  H  HCH2   0   0.202  -54.9423  -15.0342  -30.6085
 WAD  H14  H  HCH2   0   0.225  -49.7152  -16.8450  -30.1861
 WAD  H15  H  HCH2   0   0.212  -48.0423  -16.3424  -30.2233
 WAD  H22  H  HCH2   0   0.216  -52.0237  -15.3128  -27.5789
 WAD  H21  H  HCH2   0   0.213  -51.8544  -16.1151  -29.1203
 WAD  H16  H  HCH2   0   0.231  -48.5095  -14.3127  -28.9803
 WAD  H17  H  HCH2   0   0.215  -50.2350  -14.4933  -29.1874
 WAD  H20  H  HCH2   0   0.219  -50.2366  -17.6982  -28.2098
 WAD  H19  H  HCH2   0   0.224  -50.5439  -17.1834  -26.5770
 WAD  H18  H  HCH1   0   0.191  -48.4147  -16.3327  -27.5719
 WAD  H35  H  HOH1   0   0.441  -49.5319  -15.2297  -25.8500
 WAD  H3   H  HCH3   0   0.225  -48.1821  -11.7873  -36.9838
 WAD  H1   H  HCH3   0   0.213  -46.9580  -12.6895  -36.0959
 WAD  H2   H  HCH3   0   0.219  -48.6303  -13.2383  -36.1007
 WAD  H24  H  HCH2   0   0.212  -52.7921  -18.2252  -28.0778
 WAD  H23  H  HCH2   0   0.206  -53.1295  -17.3092  -26.6240
 WAD  H27  H  HCH2   0   0.218  -54.0564  -14.7952  -27.4435
 WAD  H28  H  HCH2   0   0.219  -55.4067  -15.6858  -26.8083
 WAD  H4   H  HCH2   0   0.208  -49.3121  -11.1923  -34.8206
 WAD  H5   H  HCH2   0   0.217  -47.6764  -10.5827  -34.8990
 WAD  H7   H  HCH2   0   0.203  -46.8756  -12.5020  -33.5251
 WAD  H6   H  HCH2   0   0.213  -48.0344  -11.4856  -32.6968

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
 WAD  C2   C3   single  1.527  0.020  1.527
 WAD  C2   C1   single  1.524  0.020  1.524
 WAD  C3   C4   single  1.524  0.020  1.524
 WAD  C4   C5   single  1.525  0.020  1.525
 WAD  C5   C6   single  1.523  0.020  1.523
 WAD  O2   C    deloc   1.247  0.020  1.247
 WAD  O    C    deloc   1.252  0.020  1.252
 WAD  C6   CD1  single  1.526  0.020  1.526
 WAD  C    CA   single  1.541  0.020  1.541
 WAD  CA   CB   single  1.524  0.020  1.524
 WAD  CD1  CE1  single  1.525  0.020  1.525
 WAD  CB   C15  single  1.530  0.020  1.530
 WAD  CE1  CZ   single  1.524  0.020  1.524
 WAD  C15  C14  single  1.528  0.020  1.528
 WAD  CZ   CE2  single  1.532  0.020  1.532
 WAD  CZ   OH   single  1.419  0.020  1.419
 WAD  CD2  CE2  single  1.522  0.020  1.522
 WAD  CD2  C12  single  1.525  0.020  1.525
 WAD  C14  C13  single  1.529  0.020  1.529
 WAD  C13  C12  single  1.528  0.020  1.528
 WAD  C4   H9   single  0.970  0.020  1.090
 WAD  C4   H8   single  0.970  0.020  1.090
 WAD  C5   H10  single  0.970  0.020  1.090
 WAD  C5   H11  single  0.970  0.020  1.090
 WAD  C6   H13  single  0.970  0.020  1.090
 WAD  C6   H12  single  0.970  0.020  1.090
 WAD  C13  H25  single  0.970  0.020  1.090
 WAD  C13  H26  single  0.970  0.020  1.090
 WAD  C15  H30  single  0.970  0.020  1.090
 WAD  C15  H29  single  0.970  0.020  1.090
 WAD  CA   H34  single  0.970  0.020  1.090
 WAD  CA   H33  single  0.970  0.020  1.090
 WAD  CB   H32  single  0.970  0.020  1.090
 WAD  CB   H31  single  0.970  0.020  1.090
 WAD  CD1  H14  single  0.970  0.020  1.090
 WAD  CD1  H15  single  0.970  0.020  1.090
 WAD  CD2  H22  single  0.970  0.020  1.090
 WAD  CD2  H21  single  0.970  0.020  1.090
 WAD  CE1  H16  single  0.970  0.020  1.090
 WAD  CE1  H17  single  0.970  0.020  1.090
 WAD  CE2  H20  single  0.970  0.020  1.090
 WAD  CE2  H19  single  0.970  0.020  1.090
 WAD  CZ   H18  single  0.970  0.020  1.090
 WAD  OH   H35  single  0.850  0.020  0.980
 WAD  C1   H3   single  0.970  0.020  1.090
 WAD  C1   H1   single  0.970  0.020  1.090
 WAD  C1   H2   single  0.970  0.020  1.090
 WAD  C12  H24  single  0.970  0.020  1.090
 WAD  C12  H23  single  0.970  0.020  1.090
 WAD  C14  H27  single  0.970  0.020  1.090
 WAD  C14  H28  single  0.970  0.020  1.090
 WAD  C2   H4   single  0.970  0.020  1.090
 WAD  C2   H5   single  0.970  0.020  1.090
 WAD  C3   H7   single  0.970  0.020  1.090
 WAD  C3   H6   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
 WAD  H8   C4   H9   106.22  3.000
 WAD  H8   C4   C3   110.15  3.000
 WAD  H9   C4   C3   109.28  3.000
 WAD  H8   C4   C5   109.02  3.000
 WAD  H9   C4   C5   108.92  3.000
 WAD  C3   C4   C5   113.01  3.000
 WAD  H11  C5   H10  106.14  3.000
 WAD  H11  C5   C6   110.08  3.000
 WAD  H10  C5   C6   109.51  3.000
 WAD  H11  C5   C4   108.80  3.000
 WAD  H10  C5   C4   109.60  3.000
 WAD  C6   C5   C4   112.51  3.000
 WAD  H12  C6   H13  106.11  3.000
 WAD  H12  C6   CD1  108.93  3.000
 WAD  H13  C6   CD1  108.66  3.000
 WAD  H12  C6   C5   108.93  3.000
 WAD  H13  C6   C5   108.82  3.000
 WAD  CD1  C6   C5   115.02  3.000
 WAD  H26  C13  H25  105.68  3.000
 WAD  H26  C13  C14  110.21  3.000
 WAD  H25  C13  C14  109.02  3.000
 WAD  H26  C13  C12  107.68  3.000
 WAD  H25  C13  C12  109.84  3.000
 WAD  C14  C13  C12  114.08  3.000
 WAD  H29  C15  H30  105.94  3.000
 WAD  H29  C15  C14  109.50  3.000
 WAD  H30  C15  C14  108.33  3.000
 WAD  H29  C15  CB   108.88  3.000
 WAD  H30  C15  CB   108.61  3.000
 WAD  C14  C15  CB   115.17  3.000
 WAD  H33  CA   H34  105.63  3.000
 WAD  H33  CA   CB   108.73  3.000
 WAD  H34  CA   CB   110.48  3.000
 WAD  H33  CA   C    107.85  3.000
 WAD  H34  CA   C    108.75  3.000
 WAD  CB   CA   C    114.97  3.000
 WAD  O2   C    O    126.18  3.000
 WAD  O    C    CA   116.59  3.000
 WAD  O2   C    CA   117.20  3.000
 WAD  H31  CB   H32  105.58  3.000
 WAD  H31  CB   CA   109.20  3.000
 WAD  H32  CB   CA   109.21  3.000
 WAD  H31  CB   C15  109.92  3.000
 WAD  H32  CB   C15  108.47  3.000
 WAD  CA   CB   C15  114.11  3.000
 WAD  H15  CD1  H14  105.93  3.000
 WAD  H15  CD1  CE1  109.65  3.000
 WAD  H14  CD1  CE1  110.13  3.000
 WAD  H15  CD1  C6   109.96  3.000
 WAD  H14  CD1  C6   107.64  3.000
 WAD  CE1  CD1  C6   113.25  3.000
 WAD  H21  CD2  H22  105.84  3.000
 WAD  H21  CD2  C12  108.20  3.000
 WAD  H22  CD2  C12  109.75  3.000
 WAD  H21  CD2  CE2  109.34  3.000
 WAD  H22  CD2  CE2  109.21  3.000
 WAD  C12  CD2  CE2  114.17  3.000
 WAD  H17  CE1  H16  105.87  3.000
 WAD  H17  CE1  CZ   109.50  3.000
 WAD  H16  CE1  CZ   107.89  3.000
 WAD  H17  CE1  CD1  109.41  3.000
 WAD  H16  CE1  CD1  109.53  3.000
 WAD  CZ   CE1  CD1  114.28  3.000
 WAD  H19  CE2  H20  105.11  3.000
 WAD  H19  CE2  CZ   108.22  3.000
 WAD  H20  CE2  CZ   109.25  3.000
 WAD  H19  CE2  CD2  109.97  3.000
 WAD  H20  CE2  CD2  109.73  3.000
 WAD  CZ   CE2  CD2  114.16  3.000
 WAD  H18  CZ   OH   109.81  3.000
 WAD  H18  CZ   CE2  107.45  3.000
 WAD  OH   CZ   CE2  111.23  3.000
 WAD  H18  CZ   CE1  108.08  3.000
 WAD  OH   CZ   CE1  106.33  3.000
 WAD  CE2  CZ   CE1  113.88  3.000
 WAD  H35  OH   CZ   108.07  3.000
 WAD  H2   C1   H1   107.49  3.000
 WAD  H2   C1   H3   107.30  3.000
 WAD  H1   C1   H3   107.57  3.000
 WAD  H2   C1   C2   111.99  3.000
 WAD  H1   C1   C2   111.01  3.000
 WAD  H3   C1   C2   111.27  3.000
 WAD  H23  C12  H24  106.16  3.000
 WAD  H23  C12  CD2  109.84  3.000
 WAD  H24  C12  CD2  109.15  3.000
 WAD  H23  C12  C13  110.25  3.000
 WAD  H24  C12  C13  108.98  3.000
 WAD  CD2  C12  C13  112.26  3.000
 WAD  H28  C14  H27  105.25  3.000
 WAD  H28  C14  C15  109.07  3.000
 WAD  H27  C14  C15  108.68  3.000
 WAD  H28  C14  C13  108.85  3.000
 WAD  H27  C14  C13  110.22  3.000
 WAD  C15  C14  C13  114.37  3.000
 WAD  H5   C2   H4   106.01  3.000
 WAD  H5   C2   C3   108.77  3.000
 WAD  H4   C2   C3   109.27  3.000
 WAD  H5   C2   C1   108.99  3.000
 WAD  H4   C2   C1   109.55  3.000
 WAD  C3   C2   C1   113.96  3.000
 WAD  H6   C3   H7   106.04  3.000
 WAD  H6   C3   C2   108.91  3.000
 WAD  H7   C3   C2   109.16  3.000
 WAD  H6   C3   C4   108.71  3.000
 WAD  H7   C3   C4   109.28  3.000
 WAD  C2   C3   C4   114.41  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
 WAD  Var_01  C1   C2   C3   C4    -64.96  30.0  1
 WAD  Var_02  CD1  C6   C5   C4    179.28  30.0  3
 WAD  Var_03  C2   C3   C4   C5   -176.96  30.0  1
 WAD  Var_04  CE1  CD1  C6   C5     60.40  30.0  3
 WAD  Var_05  C3   C4   C5   C6   -179.21  30.0  1
 WAD  Var_06  CZ   CE1  CD1  C6    166.26  30.0  3
 WAD  Var_07  CB   C15  C14  C13   -62.32  30.0  1
 WAD  Var_08  CE2  CD2  C12  C13  -171.59  30.0  1
 WAD  Var_09  C    CA   CB   C15  -175.51  30.0  1
 WAD  Var_10  C12  C13  C14  C15   156.51  30.0  3
 WAD  Var_11  C14  C15  CB   CA    -55.14  30.0  3
 WAD  Var_12  CB   CA   C    O    -143.72  30.0  3
 WAD  Var_13  C14  C13  C12  CD2   -68.16  30.0  1
 WAD  Var_14  C12  CD2  CE2  CZ   -169.46  30.0  1
 WAD  Var_15  H3   C1   C2   C3   -176.05  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
 WAD  chir_01  CZ  CE1  CE2  OH  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
 WAD  plan-1  CA  0.020
 WAD  plan-1  C   0.020
 WAD  plan-1  O   0.020
 WAD  plan-1  O2  0.020

