# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 11:39:05 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: (14S)-14-methylhexadecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)CCCCCCCCCCCCC(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
 D0G  D0G  '(14S)-14-methylhexadecanoic acid'  ligand  52  19  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_D0G
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
 D0G  C15  C  CH2    0  -0.401    6.2829  -0.2376  -0.0117
 D0G  C01  C  CH2    0  -0.409    4.9940   0.5605   0.1446
 D0G  C02  C  CH2    0  -0.409    3.7380  -0.2824  -0.0376
 D0G  C03  C  CH2    0  -0.410    2.4478   0.5117   0.1211
 D0G  C04  C  CH2    0  -0.411    1.1935  -0.3342  -0.0589
 D0G  C05  C  CH2    0  -0.411   -0.0978   0.4588   0.0985
 D0G  C06  C  CH2    0  -0.411   -1.3502  -0.3895  -0.0818
 D0G  C07  C  CH2    0  -0.411   -2.6435   0.3992   0.0795
 D0G  C08  C  CH2    0  -0.409   -3.8931  -0.4531  -0.1012
 D0G  C09  C  CH2    0  -0.420   -5.1895   0.3312   0.0624
 D0G  C10  C  CH2    0  -0.397   -6.4280  -0.5362  -0.1279
 D0G  C11  C  CH1    0  -0.219   -7.7648   0.1630   0.1318
 D0G  C12  C  CH2    0  -0.406   -8.9047  -0.8586   0.0670
 D0G  C13  C  CH3    0  -0.669   -7.9943   1.3229  -0.8331
 D0G  C14  C  CH3    0  -0.670  -10.2608  -0.3296   0.5140
 D0G  C16  C  CH2    0  -0.581    7.5294   0.6120   0.1730
 D0G  C17  C  C      0   0.410    8.8770  -0.1205   0.0476
 D0G  O01  O  O      0  -0.610    8.8580  -1.3438  -0.1930
 D0G  O02  O  OC    -1  -0.636    9.8981   0.5841   0.2008
 D0G  H1   H  HCH2   0   0.199    6.2861  -1.0609   0.7091
 D0G  H2   H  HCH2   0   0.199    6.2968  -0.7066  -1.0005
 D0G  H3   H  HCH2   0   0.201    4.9735   1.0312   1.1344
 D0G  H4   H  HCH2   0   0.201    4.9847   1.3843  -0.5787
 D0G  H5   H  HCH2   0   0.204    3.7558  -0.7506  -1.0283
 D0G  H6   H  HCH2   0   0.204    3.7467  -1.1065   0.6849
 D0G  H7   H  HCH2   0   0.205    2.4304   0.9806   1.1115
 D0G  H8   H  HCH2   0   0.205    2.4373   1.3347  -0.6025
 D0G  H9   H  HCH2   0   0.205    1.2113  -0.8037  -1.0489
 D0G  H10  H  HCH2   0   0.205    1.2036  -1.1564   0.6655
 D0G  H11  H  HCH2   0   0.205   -0.1163   0.9293   1.0881
 D0G  H12  H  HCH2   0   0.205   -0.1087   1.2807  -0.6264
 D0G  H13  H  HCH2   0   0.205   -1.3324  -0.8566  -1.0731
 D0G  H14  H  HCH2   0   0.205   -1.3368  -1.2139   0.6402
 D0G  H15  H  HCH2   0   0.205   -2.6622   0.8664   1.0706
 D0G  H16  H  HCH2   0   0.206   -2.6580   1.2231  -0.6429
 D0G  H17  H  HCH2   0   0.206   -3.8748  -0.9178  -1.0936
 D0G  H18  H  HCH2   0   0.206   -3.8753  -1.2791   0.6188
 D0G  H19  H  HCH2   0   0.205   -5.2145   0.7869   1.0591
 D0G  H20  H  HCH2   0   0.211   -5.1922   1.1616  -0.6502
 D0G  H21  H  HCH2   0   0.202   -6.4322  -0.9478  -1.1450
 D0G  H22  H  HCH2   0   0.210   -6.3548  -1.3980   0.5450
 D0G  H23  H  HCH1   0   0.201   -7.7376   0.5677   1.1527
 D0G  H24  H  HCH2   0   0.205   -8.9794  -1.2438  -0.9563
 D0G  H25  H  HCH2   0   0.215   -8.6381  -1.7164   0.6922
 D0G  H26  H  HCH3   0   0.210   -7.9994   0.9664  -1.8668
 D0G  H27  H  HCH3   0   0.229   -8.9482   1.8184  -0.6508
 D0G  H28  H  HCH3   0   0.229   -7.2177   2.0830  -0.7485
 D0G  H29  H  HCH3   0   0.215  -10.2183   0.0456   1.5385
 D0G  H30  H  HCH3   0   0.220  -10.6143   0.4851  -0.1187
 D0G  H31  H  HCH3   0   0.227  -11.0171  -1.1146   0.4824
 D0G  H32  H  HCH2   0   0.215    7.5232   1.4368  -0.5499
 D0G  H33  H  HCH2   0   0.215    7.4988   1.1012   1.1543

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
 D0G  O01  C17  deloc   1.247  0.020  1.247
 D0G  C17  O02  deloc   1.250  0.020  1.250
 D0G  C17  C16  single  1.539  0.020  1.539
 D0G  C16  C15  single  1.520  0.020  1.520
 D0G  C15  C01  single  1.524  0.020  1.524
 D0G  C01  C02  single  1.523  0.020  1.523
 D0G  C02  C03  single  1.523  0.020  1.523
 D0G  C03  C04  single  1.523  0.020  1.523
 D0G  C04  C05  single  1.523  0.020  1.523
 D0G  C05  C06  single  1.523  0.020  1.523
 D0G  C06  C07  single  1.523  0.020  1.523
 D0G  C07  C08  single  1.523  0.020  1.523
 D0G  C08  C09  single  1.524  0.020  1.524
 D0G  C09  C10  single  1.524  0.020  1.524
 D0G  C10  C11  single  1.531  0.020  1.531
 D0G  C11  C13  single  1.526  0.020  1.526
 D0G  C11  C12  single  1.532  0.020  1.532
 D0G  C12  C14  single  1.523  0.020  1.523
 D0G  C15  H1   single  0.970  0.020  1.090
 D0G  C15  H2   single  0.970  0.020  1.090
 D0G  C01  H3   single  0.970  0.020  1.090
 D0G  C01  H4   single  0.970  0.020  1.090
 D0G  C02  H5   single  0.970  0.020  1.090
 D0G  C02  H6   single  0.970  0.020  1.090
 D0G  C03  H7   single  0.970  0.020  1.090
 D0G  C03  H8   single  0.970  0.020  1.090
 D0G  C04  H9   single  0.970  0.020  1.090
 D0G  C04  H10  single  0.970  0.020  1.090
 D0G  C05  H11  single  0.970  0.020  1.090
 D0G  C05  H12  single  0.970  0.020  1.090
 D0G  C06  H13  single  0.970  0.020  1.090
 D0G  C06  H14  single  0.970  0.020  1.090
 D0G  C07  H15  single  0.970  0.020  1.090
 D0G  C07  H16  single  0.970  0.020  1.090
 D0G  C08  H17  single  0.970  0.020  1.090
 D0G  C08  H18  single  0.970  0.020  1.090
 D0G  C09  H19  single  0.970  0.020  1.090
 D0G  C09  H20  single  0.970  0.020  1.090
 D0G  C10  H21  single  0.970  0.020  1.090
 D0G  C10  H22  single  0.970  0.020  1.090
 D0G  C11  H23  single  0.970  0.020  1.090
 D0G  C12  H24  single  0.970  0.020  1.090
 D0G  C12  H25  single  0.970  0.020  1.090
 D0G  C13  H26  single  0.970  0.020  1.090
 D0G  C13  H27  single  0.970  0.020  1.090
 D0G  C13  H28  single  0.970  0.020  1.090
 D0G  C14  H29  single  0.970  0.020  1.090
 D0G  C14  H30  single  0.970  0.020  1.090
 D0G  C14  H31  single  0.970  0.020  1.090
 D0G  C16  H32  single  0.970  0.020  1.090
 D0G  C16  H33  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
 D0G  H2   C15  H1   105.82  3.000
 D0G  H2   C15  C16  109.81  3.000
 D0G  H1   C15  C16  109.77  3.000
 D0G  H2   C15  C01  109.13  3.000
 D0G  H1   C15  C01  109.20  3.000
 D0G  C16  C15  C01  112.86  3.000
 D0G  H4   C01  H3   105.83  3.000
 D0G  H4   C01  C02  109.26  3.000
 D0G  H3   C01  C02  109.27  3.000
 D0G  H4   C01  C15  109.45  3.000
 D0G  H3   C01  C15  109.47  3.000
 D0G  C02  C01  C15  113.28  3.000
 D0G  H6   C02  H5   105.93  3.000
 D0G  H6   C02  C03  109.27  3.000
 D0G  H5   C02  C03  109.30  3.000
 D0G  H6   C02  C01  109.31  3.000
 D0G  H5   C02  C01  109.33  3.000
 D0G  C03  C02  C01  113.42  3.000
 D0G  H8   C03  H7   105.97  3.000
 D0G  H8   C03  C04  109.33  3.000
 D0G  H7   C03  C04  109.34  3.000
 D0G  H8   C03  C02  109.32  3.000
 D0G  H7   C03  C02  109.30  3.000
 D0G  C04  C03  C02  113.31  3.000
 D0G  H10  C04  H9   105.99  3.000
 D0G  H10  C04  C05  109.27  3.000
 D0G  H9   C04  C05  109.27  3.000
 D0G  H10  C04  C03  109.33  3.000
 D0G  H9   C04  C03  109.34  3.000
 D0G  C05  C04  C03  113.37  3.000
 D0G  H12  C05  H11  105.97  3.000
 D0G  H12  C05  C06  109.34  3.000
 D0G  H11  C05  C06  109.39  3.000
 D0G  H12  C05  C04  109.30  3.000
 D0G  H11  C05  C04  109.33  3.000
 D0G  C06  C05  C04  113.25  3.000
 D0G  H14  C06  H13  105.97  3.000
 D0G  H14  C06  C07  109.27  3.000
 D0G  H13  C06  C07  109.28  3.000
 D0G  H14  C06  C05  109.32  3.000
 D0G  H13  C06  C05  109.33  3.000
 D0G  C07  C06  C05  113.40  3.000
 D0G  H16  C07  H15  105.99  3.000
 D0G  H16  C07  C08  109.36  3.000
 D0G  H15  C07  C08  109.38  3.000
 D0G  H16  C07  C06  109.31  3.000
 D0G  H15  C07  C06  109.33  3.000
 D0G  C08  C07  C06  113.21  3.000
 D0G  H18  C08  H17  105.97  3.000
 D0G  H18  C08  C09  109.34  3.000
 D0G  H17  C08  C09  109.25  3.000
 D0G  H18  C08  C07  109.29  3.000
 D0G  H17  C08  C07  109.33  3.000
 D0G  C09  C08  C07  113.40  3.000
 D0G  H20  C09  H19  106.06  3.000
 D0G  H20  C09  C10  110.40  3.000
 D0G  H19  C09  C10  109.37  3.000
 D0G  H20  C09  C08  108.83  3.000
 D0G  H19  C09  C08  109.33  3.000
 D0G  C10  C09  C08  112.64  3.000
 D0G  H22  C10  H21  105.93  3.000
 D0G  H22  C10  C11  108.26  3.000
 D0G  H21  C10  C11  108.98  3.000
 D0G  H22  C10  C09  108.46  3.000
 D0G  H21  C10  C09  109.41  3.000
 D0G  C11  C10  C09  115.37  3.000
 D0G  H23  C11  C13  108.14  3.000
 D0G  H23  C11  C12  107.66  3.000
 D0G  C13  C11  C12  111.60  3.000
 D0G  H23  C11  C10  107.72  3.000
 D0G  C12  C11  C10  109.76  3.000
 D0G  C13  C11  C10  111.79  3.000
 D0G  H25  C12  H24  105.93  3.000
 D0G  H25  C12  C14  108.76  3.000
 D0G  H24  C12  C14  109.61  3.000
 D0G  H25  C12  C11  108.49  3.000
 D0G  H24  C12  C11  108.94  3.000
 D0G  C14  C12  C11  114.74  3.000
 D0G  H28  C13  H27  107.07  3.000
 D0G  H28  C13  H26  107.70  3.000
 D0G  H27  C13  H26  107.58  3.000
 D0G  H28  C13  C11  111.95  3.000
 D0G  H27  C13  C11  111.79  3.000
 D0G  H26  C13  C11  110.53  3.000
 D0G  H31  C14  H30  107.23  3.000
 D0G  H31  C14  H29  107.55  3.000
 D0G  H30  C14  H29  107.48  3.000
 D0G  H31  C14  C12  111.04  3.000
 D0G  H30  C14  C12  112.20  3.000
 D0G  H29  C14  C12  111.11  3.000
 D0G  H33  C16  H32  104.72  3.000
 D0G  H33  C16  C17  108.03  3.000
 D0G  H32  C16  C17  108.01  3.000
 D0G  H33  C16  C15  109.58  3.000
 D0G  H32  C16  C15  109.61  3.000
 D0G  C17  C16  C15  116.24  3.000
 D0G  O02  C17  O01  126.09  3.000
 D0G  O02  C17  C16  115.91  3.000
 D0G  O01  C17  C16  118.00  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
 D0G  Var_01  O01  C17  C16  C15    -0.03  30.0  2
 D0G  Var_02  C03  C02  C01  C15   179.87  30.0  3
 D0G  Var_03  C17  C16  C15  C01   179.31  30.0  1
 D0G  Var_04  C04  C03  C02  C01  -179.89  30.0  3
 D0G  Var_05  C16  C15  C01  C02  -179.95  30.0  2
 D0G  Var_06  C05  C04  C03  C02  -179.96  30.0  3
 D0G  Var_07  C06  C05  C04  C03  -179.99  30.0  3
 D0G  Var_08  C07  C06  C05  C04   179.80  30.0  3
 D0G  Var_09  C08  C07  C06  C05  -179.99  30.0  3
 D0G  Var_10  C09  C08  C07  C06   179.87  30.0  3
 D0G  Var_11  C10  C09  C08  C07   179.74  30.0  3
 D0G  Var_12  C11  C10  C09  C08   175.36  30.0  3
 D0G  Var_13  H29  C14  C12  C11   -58.03  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
 D0G  chir_01  C11  C10  C13  C12  negativ

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
 D0G  plan-1  C16  0.020
 D0G  plan-1  C17  0.020
 D0G  plan-1  O01  0.020
 D0G  plan-1  O02  0.020

