# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 23:21:52 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 16-hydroxyhexadecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCCCCCCCCCCCCC(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
 16Y  16Y  '16-hydroxyhexadecanoic acid'  ligand  51  19  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_16Y
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
 16Y  O19  O  O     0  -0.446    9.1680  -1.3312   0.0044
 16Y  C17  C  C     0   0.549    9.0598  -0.1301  -0.0068
 16Y  O18  O  OH1   0  -0.599   10.1088   0.6888  -0.0250
 16Y  C16  C  CH2   0  -0.580    7.7611   0.6267  -0.0010
 16Y  C15  C  CH2   0  -0.418    6.5271  -0.2608  -0.0006
 16Y  C14  C  CH2   0  -0.415    5.2428   0.5591   0.0014
 16Y  C13  C  CH2   0  -0.413    3.9876  -0.3042   0.0027
 16Y  C12  C  CH2   0  -0.412    2.7013   0.5122   0.0019
 16Y  C11  C  CH2   0  -0.412    1.4422  -0.3460   0.0027
 16Y  C10  C  CH2   0  -0.412    0.1578   0.4736   0.0012
 16Y  C1   C  CH2   0  -0.412   -1.1040  -0.3808   0.0013
 16Y  C2   C  CH2   0  -0.412   -2.3858   0.4427   0.0008
 16Y  C3   C  CH2   0  -0.412   -3.6506  -0.4073   0.0003
 16Y  C4   C  CH2   0  -0.412   -4.9291   0.4215  -0.0007
 16Y  C5   C  CH2   0  -0.410   -6.1968  -0.4236  -0.0015
 16Y  C6   C  CH2   0  -0.424   -7.4700   0.4135  -0.0013
 16Y  C7   C  CH2   0  -0.454   -8.7401  -0.4284  -0.0001
 16Y  C8   C  CH2   0  -0.137   -9.9892   0.4307   0.0000
 16Y  O9   O  OH1   0  -0.676  -11.1291  -0.4033   0.0015
 16Y  H1   H  HOH1  0   0.478   10.9295   0.1740  -0.0277
 16Y  H2   H  HCH2  0   0.275    7.7581   1.2867   0.8729
 16Y  H3   H  HCH2  0   0.275    7.7528   1.2948  -0.8684
 16Y  H4   H  HCH2  0   0.224    6.5390  -0.9141  -0.8775
 16Y  H5   H  HCH2  0   0.225    6.5409  -0.9165   0.8743
 16Y  H6   H  HCH2  0   0.212    5.2308   1.2177   0.8770
 16Y  H7   H  HCH2  0   0.209    3.9999  -0.9637  -0.8723
 16Y  H8   H  HCH2  0   0.207    2.6902   1.1726   0.8765
 16Y  H9   H  HCH2  0   0.207    2.6905   1.1705  -0.8741
 16Y  H10  H  HCH2  0   0.207    1.4528  -1.0067  -0.8716
 16Y  H11  H  HCH2  0   0.207    1.4520  -1.0041   0.8791
 16Y  H12  H  HCH2  0   0.206    0.1483   1.1337   0.8760
 16Y  H13  H  HCH2  0   0.206    0.1491   1.1326  -0.8745
 16Y  H14  H  HCH2  0   0.206   -1.0955  -1.0407  -0.8736
 16Y  H15  H  HCH2  0   0.206   -1.0959  -1.0397   0.8771
 16Y  H16  H  HCH2  0   0.206   -2.3933   1.1023   0.8760
 16Y  H17  H  HCH2  0   0.206   -2.3925   1.1025  -0.8744
 16Y  H18  H  HCH2  0   0.206   -3.6444  -1.0668  -0.8750
 16Y  H19  H  HCH2  0   0.206   -3.6454  -1.0665   0.8757
 16Y  H20  H  HCH2  0   0.207   -4.9341   1.0813   0.8743
 16Y  H21  H  HCH2  0   0.207   -4.9326   1.0808  -0.8762
 16Y  H22  H  HCH2  0   0.208   -6.1946  -1.0818  -0.8775
 16Y  H23  H  HCH2  0   0.208   -6.1950  -1.0831   0.8735
 16Y  H24  H  HCH2  0   0.211   -7.4677   1.0729   0.8738
 16Y  H25  H  HCH2  0   0.211   -7.4686   1.0720  -0.8770
 16Y  H26  H  HCH2  0   0.217   -8.7471  -1.0819  -0.8788
 16Y  H27  H  HCH2  0   0.217   -8.7463  -1.0808   0.8792
 16Y  H28  H  HCH2  0   0.186   -9.9737   1.0876   0.8804
 16Y  H29  H  HCH2  0   0.186   -9.9750   1.0862  -0.8814
 16Y  H30  H  HOH1  0   0.451  -11.9101   0.1568   0.0022
 16Y  H31  H  HCH2  0   0.212    5.2286   1.2180  -0.8739
 16Y  H32  H  HCH2  0   0.209    4.0003  -0.9624   0.8787

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
 16Y  C1   C2   single  1.524  0.020  1.524
 16Y  C1   C10  single  1.524  0.020  1.524
 16Y  C2   C3   single  1.524  0.020  1.524
 16Y  C12  C11  single  1.524  0.020  1.524
 16Y  C12  C13  single  1.524  0.020  1.524
 16Y  C10  C11  single  1.524  0.020  1.524
 16Y  C13  C14  single  1.523  0.020  1.523
 16Y  C14  C15  single  1.524  0.020  1.524
 16Y  C3   C4   single  1.524  0.020  1.524
 16Y  C4   C5   single  1.524  0.020  1.524
 16Y  C15  C16  single  1.520  0.020  1.520
 16Y  C5   C6   single  1.524  0.020  1.524
 16Y  C16  C17  single  1.503  0.020  1.503
 16Y  O19  C17  double  1.206  0.020  1.206
 16Y  C17  O18  single  1.331  0.020  1.331
 16Y  C6   C7   single  1.524  0.020  1.524
 16Y  C7   C8   single  1.516  0.020  1.516
 16Y  C8   O9   single  1.412  0.020  1.412
 16Y  O18  H1   single  0.850  0.020  0.980
 16Y  C16  H2   single  0.970  0.020  1.090
 16Y  C16  H3   single  0.970  0.020  1.090
 16Y  C15  H4   single  0.970  0.020  1.090
 16Y  C15  H5   single  0.970  0.020  1.090
 16Y  C14  H6   single  0.970  0.020  1.090
 16Y  C13  H7   single  0.970  0.020  1.090
 16Y  C12  H8   single  0.970  0.020  1.090
 16Y  C12  H9   single  0.970  0.020  1.090
 16Y  C11  H10  single  0.970  0.020  1.090
 16Y  C11  H11  single  0.970  0.020  1.090
 16Y  C10  H12  single  0.970  0.020  1.090
 16Y  C10  H13  single  0.970  0.020  1.090
 16Y  C1   H14  single  0.970  0.020  1.090
 16Y  C1   H15  single  0.970  0.020  1.090
 16Y  C2   H16  single  0.970  0.020  1.090
 16Y  C2   H17  single  0.970  0.020  1.090
 16Y  C3   H18  single  0.970  0.020  1.090
 16Y  C3   H19  single  0.970  0.020  1.090
 16Y  C4   H20  single  0.970  0.020  1.090
 16Y  C4   H21  single  0.970  0.020  1.090
 16Y  C5   H22  single  0.970  0.020  1.090
 16Y  C5   H23  single  0.970  0.020  1.090
 16Y  C6   H24  single  0.970  0.020  1.090
 16Y  C6   H25  single  0.970  0.020  1.090
 16Y  C7   H26  single  0.970  0.020  1.090
 16Y  C7   H27  single  0.970  0.020  1.090
 16Y  C8   H28  single  0.970  0.020  1.090
 16Y  C8   H29  single  0.970  0.020  1.090
 16Y  O9   H30  single  0.850  0.020  0.980
 16Y  C14  H31  single  0.970  0.020  1.090
 16Y  C13  H32  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
 16Y  C16  C17  O18  111.79  3.000
 16Y  O18  C17  O19  122.83  3.000
 16Y  C16  C17  O19  125.38  3.000
 16Y  H1   O18  C17  109.93  3.000
 16Y  H3   C16  H2   105.33  3.000
 16Y  H3   C16  C15  110.51  3.000
 16Y  H2   C16  C15  110.46  3.000
 16Y  H3   C16  C17  108.10  3.000
 16Y  H2   C16  C17  107.99  3.000
 16Y  C15  C16  C17  114.04  3.000
 16Y  H5   C15  H4   106.45  3.000
 16Y  H5   C15  C14  109.40  3.000
 16Y  H4   C15  C14  109.37  3.000
 16Y  H5   C15  C16  109.88  3.000
 16Y  H4   C15  C16  109.87  3.000
 16Y  C14  C15  C16  111.72  3.000
 16Y  H31  C14  H6   106.07  3.000
 16Y  H31  C14  C13  109.32  3.000
 16Y  H6   C14  C13  109.32  3.000
 16Y  H31  C14  C15  109.48  3.000
 16Y  H6   C14  C15  109.50  3.000
 16Y  C13  C14  C15  112.93  3.000
 16Y  H32  C13  H7   106.06  3.000
 16Y  H32  C13  C12  109.40  3.000
 16Y  H7   C13  C12  109.37  3.000
 16Y  H32  C13  C14  109.36  3.000
 16Y  H7   C13  C14  109.34  3.000
 16Y  C12  C13  C14  113.08  3.000
 16Y  H9   C12  H8   106.02  3.000
 16Y  H9   C12  C11  109.30  3.000
 16Y  H8   C12  C11  109.31  3.000
 16Y  H9   C12  C13  109.31  3.000
 16Y  H8   C12  C13  109.33  3.000
 16Y  C11  C12  C13  113.32  3.000
 16Y  H11  C11  H10  106.01  3.000
 16Y  H11  C11  C10  109.35  3.000
 16Y  H10  C11  C10  109.37  3.000
 16Y  H11  C11  C12  109.34  3.000
 16Y  H10  C11  C12  109.34  3.000
 16Y  C10  C11  C12  113.18  3.000
 16Y  H13  C10  H12  105.99  3.000
 16Y  H13  C10  C1   109.31  3.000
 16Y  H12  C10  C1   109.29  3.000
 16Y  H13  C10  C11  109.33  3.000
 16Y  H12  C10  C11  109.30  3.000
 16Y  C1   C10  C11  113.36  3.000
 16Y  H15  C1   H14  106.01  3.000
 16Y  H15  C1   C2   109.35  3.000
 16Y  H14  C1   C2   109.37  3.000
 16Y  H15  C1   C10  109.34  3.000
 16Y  H14  C1   C10  109.34  3.000
 16Y  C2   C1   C10  113.18  3.000
 16Y  H17  C2   H16  105.98  3.000
 16Y  H17  C2   C3   109.30  3.000
 16Y  H16  C2   C3   109.29  3.000
 16Y  H17  C2   C1   109.32  3.000
 16Y  H16  C2   C1   109.31  3.000
 16Y  C3   C2   C1   113.38  3.000
 16Y  H19  C3   H18  106.03  3.000
 16Y  H19  C3   C4   109.37  3.000
 16Y  H18  C3   C4   109.36  3.000
 16Y  H19  C3   C2   109.35  3.000
 16Y  H18  C3   C2   109.35  3.000
 16Y  C4   C3   C2   113.14  3.000
 16Y  H21  C4   H20  106.00  3.000
 16Y  H21  C4   C5   109.31  3.000
 16Y  H20  C4   C5   109.30  3.000
 16Y  H21  C4   C3   109.30  3.000
 16Y  H20  C4   C3   109.32  3.000
 16Y  C5   C4   C3   113.36  3.000
 16Y  H23  C5   H22  106.07  3.000
 16Y  H23  C5   C6   109.39  3.000
 16Y  H22  C5   C6   109.38  3.000
 16Y  H23  C5   C4   109.40  3.000
 16Y  H22  C5   C4   109.38  3.000
 16Y  C6   C5   C4   112.99  3.000
 16Y  H25  C6   H24  106.06  3.000
 16Y  H25  C6   C7   109.49  3.000
 16Y  H24  C6   C7   109.49  3.000
 16Y  H25  C6   C5   109.21  3.000
 16Y  H24  C6   C5   109.21  3.000
 16Y  C7   C6   C5   113.13  3.000
 16Y  H27  C7   H26  106.79  3.000
 16Y  H27  C7   C8   109.44  3.000
 16Y  H26  C7   C8   109.45  3.000
 16Y  H27  C7   C6   109.55  3.000
 16Y  H26  C7   C6   109.54  3.000
 16Y  C8   C7   C6   111.94  3.000
 16Y  H29  C8   H28  106.62  3.000
 16Y  H29  C8   O9   111.32  3.000
 16Y  H28  C8   O9   111.32  3.000
 16Y  H29  C8   C7   109.11  3.000
 16Y  H28  C8   C7   109.11  3.000
 16Y  O9   C8   C7   109.29  3.000
 16Y  H30  O9   C8   108.16  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
 16Y  CONST_01  H1   O18  C17  O19     0.00   0.0  0
 16Y  Var_01    C15  C16  C17  O19    -0.90  30.0  2
 16Y  Var_02    C14  C15  C16  C17  -179.84  30.0  1
 16Y  Var_03    C13  C14  C15  C16  -179.96  30.0  1
 16Y  Var_04    C12  C13  C14  C15  -179.88  30.0  1
 16Y  Var_05    C11  C12  C13  C14   179.98  30.0  1
 16Y  Var_06    C10  C11  C12  C13  -179.97  30.0  3
 16Y  Var_07    C1   C10  C11  C12   179.97  30.0  1
 16Y  Var_08    C2   C1   C10  C11   179.96  30.0  1
 16Y  Var_09    C3   C2   C1   C10   179.97  30.0  3
 16Y  Var_10    C4   C3   C2   C1   -179.98  30.0  3
 16Y  Var_11    C5   C4   C3   C2    179.99  30.0  3
 16Y  Var_12    C6   C5   C4   C3    179.95  30.0  3
 16Y  Var_13    C7   C6   C5   C4   -179.92  30.0  3
 16Y  Var_14    C8   C7   C6   C5   -180.00  30.0  3
 16Y  Var_15    O9   C8   C7   C6   -179.98  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
 16Y  plan-1  O19  0.020
 16Y  plan-1  C17  0.020
 16Y  plan-1  O18  0.020
 16Y  plan-1  C16  0.020
 16Y  plan-1  H1   0.020

