# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 12:06:59 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 14-methylhexadec-9-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(C)CCCC=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
 02U  02U  '14-methylhexadec-9-enoic acid'  ligand  50  19  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_02U
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
 02U  C    C  C      0   0.409  -7.9326  -1.3240  -0.0119
 02U  O    O  O      0  -0.610  -7.4981  -2.4344   0.3526
 02U  OXT  O  OC    -1  -0.635  -9.1330  -1.0262  -0.1940
 02U  CH3  C  CH2    0  -0.580  -6.9141  -0.2032  -0.2821
 02U  H1   H  HCH2   0   0.217  -6.9744   0.0547  -1.3470
 02U  H2   H  HCH2   0   0.213  -7.2491   0.6988   0.2426
 02U  C1   C  CH2    0  -0.402  -5.4692  -0.5010   0.0830
 02U  C2   C  CH2    0  -0.409  -4.5340   0.6602  -0.2351
 02U  C3   C  CH2    0  -0.410  -3.0826   0.3915   0.1407
 02U  C4   C  CH2    0  -0.412  -2.1525   1.5552  -0.1796
 02U  C5   C  CH2    0  -0.414  -0.7083   1.2984   0.2298
 02U  C6   C  CH2    0  -0.479   0.2259   2.4650  -0.0953
 02U  C7   C  C1     0  -0.211   1.6112   2.2418   0.4229
 02U  C8   C  C1     0  -0.212   2.7079   2.1333  -0.3216
 02U  C9   C  CH2    0  -0.477   4.0776   1.8551   0.2128
 02U  C10  C  CH2    0  -0.420   4.6380   0.5226  -0.2873
 02U  C11  C  CH2    0  -0.401   6.0029   0.2004   0.3101
 02U  C12  C  CH1    0  -0.218   6.5919  -1.1452  -0.1207
 02U  C13  C  CH3    0  -0.669   6.9364  -1.1560  -1.6076
 02U  C14  C  CH2    0  -0.406   7.8089  -1.4815   0.7458
 02U  C15  C  CH3    0  -0.670   8.4058  -2.8608   0.4985
 02U  H3   H  HCH2   0   0.199  -5.3962  -0.7392   1.1489
 02U  H4   H  HCH2   0   0.200  -5.1289  -1.3950  -0.4474
 02U  H5   H  HCH2   0   0.202  -4.5945   0.8929  -1.3046
 02U  H6   H  HCH2   0   0.201  -4.8804   1.5602   0.2863
 02U  H7   H  HCH2   0   0.204  -3.0216   0.1640   1.2110
 02U  H8   H  HCH2   0   0.205  -2.7314  -0.5074  -0.3786
 02U  H9   H  HCH2   0   0.208  -2.1963   1.7701  -1.2531
 02U  H10  H  HCH2   0   0.207  -2.5154   2.4582   0.3241
 02U  H11  H  HCH2   0   0.212  -0.6688   1.0920   1.3049
 02U  H12  H  HCH2   0   0.214  -0.3385   0.3949  -0.2658
 02U  H13  H  HCH2   0   0.225   0.2510   2.6277  -1.1768
 02U  H14  H  HCH2   0   0.223  -0.1869   3.3783   0.3486
 02U  H15  H  H      0   0.224   1.7041   2.1408   1.5034
 02U  H16  H  H      0   0.224   2.6200   2.2236  -1.4032
 02U  H17  H  HCH2   0   0.223   4.7629   2.6569  -0.0852
 02U  H18  H  HCH2   0   0.223   4.0531   1.8575   1.3068
 02U  H19  H  HCH2   0   0.213   3.9353  -0.2789  -0.0368
 02U  H20  H  HCH2   0   0.217   4.6952   0.5491  -1.3792
 02U  H21  H  HCH2   0   0.205   6.7133   0.9985   0.0614
 02U  H22  H  HCH2   0   0.212   5.9105   0.2095   1.4019
 02U  H23  H  HCH1   0   0.202   5.8312  -1.9169   0.0606
 02U  H24  H  HCH3   0   0.210   7.7151  -0.4205  -1.8281
 02U  H25  H  HCH3   0   0.230   7.3003  -2.1301  -1.9347
 02U  H26  H  HCH3   0   0.230   6.0715  -0.9149  -2.2265
 02U  H27  H  HCH2   0   0.205   8.5773  -0.7151   0.5941
 02U  H28  H  HCH2   0   0.215   7.5154  -1.4083   1.7976
 02U  H29  H  HCH3   0   0.215   7.6515  -3.6423   0.6132
 02U  H30  H  HCH3   0   0.220   8.8281  -2.9543  -0.5024
 02U  H31  H  HCH3   0   0.227   9.2071  -3.0723   1.2077

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
 02U  C    O    deloc   1.247  0.020  1.247
 02U  C    CH3  single  1.538  0.020  1.538
 02U  CH3  H1   single  0.970  0.020  1.090
 02U  CH3  H2   single  0.970  0.020  1.090
 02U  C    OXT  deloc   1.250  0.020  1.250
 02U  CH3  C1   single  1.520  0.020  1.520
 02U  C1   C2   single  1.525  0.020  1.525
 02U  C2   C3   single  1.523  0.020  1.523
 02U  C3   C4   single  1.524  0.020  1.524
 02U  C4   C5   single  1.523  0.020  1.523
 02U  C5   C6   single  1.530  0.020  1.530
 02U  C6   C7   single  1.496  0.020  1.496
 02U  C7   C8   double  1.330  0.020  1.330
 02U  C8   C9   single  1.496  0.020  1.496
 02U  C9   C10  single  1.530  0.020  1.530
 02U  C10  C11  single  1.524  0.020  1.524
 02U  C11  C12  single  1.531  0.020  1.531
 02U  C12  C13  single  1.526  0.020  1.526
 02U  C12  C14  single  1.531  0.020  1.531
 02U  C14  C15  single  1.523  0.020  1.523
 02U  C1   H3   single  0.970  0.020  1.090
 02U  C1   H4   single  0.970  0.020  1.090
 02U  C2   H5   single  0.970  0.020  1.090
 02U  C2   H6   single  0.970  0.020  1.090
 02U  C3   H7   single  0.970  0.020  1.090
 02U  C3   H8   single  0.970  0.020  1.090
 02U  C4   H9   single  0.970  0.020  1.090
 02U  C4   H10  single  0.970  0.020  1.090
 02U  C5   H11  single  0.970  0.020  1.090
 02U  C5   H12  single  0.970  0.020  1.090
 02U  C6   H13  single  0.970  0.020  1.090
 02U  C6   H14  single  0.970  0.020  1.090
 02U  C7   H15  single  0.930  0.020  1.080
 02U  C8   H16  single  0.930  0.020  1.080
 02U  C9   H17  single  0.970  0.020  1.090
 02U  C9   H18  single  0.970  0.020  1.090
 02U  C10  H19  single  0.970  0.020  1.090
 02U  C10  H20  single  0.970  0.020  1.090
 02U  C11  H21  single  0.970  0.020  1.090
 02U  C11  H22  single  0.970  0.020  1.090
 02U  C12  H23  single  0.970  0.020  1.090
 02U  C13  H24  single  0.970  0.020  1.090
 02U  C13  H25  single  0.970  0.020  1.090
 02U  C13  H26  single  0.970  0.020  1.090
 02U  C14  H27  single  0.970  0.020  1.090
 02U  C14  H28  single  0.970  0.020  1.090
 02U  C15  H29  single  0.970  0.020  1.090
 02U  C15  H30  single  0.970  0.020  1.090
 02U  C15  H31  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
 02U  CH3  C    OXT  115.89  3.000
 02U  OXT  C    O    126.11  3.000
 02U  CH3  C    O    118.00  3.000
 02U  C1   CH3  H2   109.68  3.000
 02U  C1   CH3  H1   109.36  3.000
 02U  H2   CH3  H1   104.73  3.000
 02U  C1   CH3  C    116.39  3.000
 02U  H2   CH3  C    108.25  3.000
 02U  H1   CH3  C    107.78  3.000
 02U  H4   C1   H3   105.88  3.000
 02U  H4   C1   C2   109.30  3.000
 02U  H3   C1   C2   109.15  3.000
 02U  H4   C1   CH3  109.84  3.000
 02U  H3   C1   CH3  109.87  3.000
 02U  C2   C1   CH3  112.57  3.000
 02U  H6   C2   H5   105.80  3.000
 02U  H6   C2   C3   109.19  3.000
 02U  H5   C2   C3   109.32  3.000
 02U  H6   C2   C1   109.40  3.000
 02U  H5   C2   C1   109.35  3.000
 02U  C3   C2   C1   113.50  3.000
 02U  H8   C3   H7   105.94  3.000
 02U  H8   C3   C4   109.34  3.000
 02U  H7   C3   C4   109.26  3.000
 02U  H8   C3   C2   109.46  3.000
 02U  H7   C3   C2   109.31  3.000
 02U  C4   C3   C2   113.27  3.000
 02U  H10  C4   H9   105.99  3.000
 02U  H10  C4   C5   109.23  3.000
 02U  H9   C4   C5   109.53  3.000
 02U  H10  C4   C3   109.30  3.000
 02U  H9   C4   C3   109.35  3.000
 02U  C5   C4   C3   113.17  3.000
 02U  H12  C5   H11  106.06  3.000
 02U  H12  C5   C6   109.08  3.000
 02U  H11  C5   C6   109.28  3.000
 02U  H12  C5   C4   109.74  3.000
 02U  H11  C5   C4   109.26  3.000
 02U  C6   C5   C4   113.17  3.000
 02U  H14  C6   H13  106.56  3.000
 02U  H14  C6   C7   109.44  3.000
 02U  H13  C6   C7   110.08  3.000
 02U  H14  C6   C5   108.63  3.000
 02U  H13  C6   C5   109.73  3.000
 02U  C7   C6   C5   112.22  3.000
 02U  H15  C7   C8   118.52  3.000
 02U  H15  C7   C6   115.88  3.000
 02U  C8   C7   C6   125.59  3.000
 02U  H16  C8   C9   116.36  3.000
 02U  H16  C8   C7   118.86  3.000
 02U  C9   C8   C7   124.75  3.000
 02U  H18  C9   H17  106.52  3.000
 02U  H18  C9   C10  109.69  3.000
 02U  H17  C9   C10  108.62  3.000
 02U  H18  C9   C8   109.64  3.000
 02U  H17  C9   C8   109.83  3.000
 02U  C10  C9   C8   112.37  3.000
 02U  H20  C10  H19  106.24  3.000
 02U  H20  C10  C11  110.46  3.000
 02U  H19  C10  C11  109.28  3.000
 02U  H20  C10  C9   108.94  3.000
 02U  H19  C10  C9   109.13  3.000
 02U  C11  C10  C9   112.58  3.000
 02U  H22  C11  H21  105.93  3.000
 02U  H22  C11  C12  108.67  3.000
 02U  H21  C11  C12  109.06  3.000
 02U  H22  C11  C10  108.26  3.000
 02U  H21  C11  C10  109.71  3.000
 02U  C12  C11  C10  114.84  3.000
 02U  H23  C12  C14  107.62  3.000
 02U  H23  C12  C13  108.19  3.000
 02U  C14  C12  C13  111.73  3.000
 02U  H23  C12  C11  107.74  3.000
 02U  C14  C12  C11  109.85  3.000
 02U  C13  C12  C11  111.54  3.000
 02U  H26  C13  H25  106.97  3.000
 02U  H26  C13  H24  107.55  3.000
 02U  H25  C13  H24  107.62  3.000
 02U  H26  C13  C12  111.86  3.000
 02U  H25  C13  C12  111.96  3.000
 02U  H24  C13  C12  110.64  3.000
 02U  H28  C14  H27  105.92  3.000
 02U  H28  C14  C15  108.76  3.000
 02U  H27  C14  C15  109.64  3.000
 02U  H28  C14  C12  108.42  3.000
 02U  H27  C14  C12  108.99  3.000
 02U  C15  C14  C12  114.74  3.000
 02U  H31  C15  H30  107.20  3.000
 02U  H31  C15  H29  107.48  3.000
 02U  H30  C15  H29  107.61  3.000
 02U  H31  C15  C14  110.97  3.000
 02U  H30  C15  C14  112.23  3.000
 02U  H29  C15  C14  111.12  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
 02U  Var_01  C9   C8   C7   C6   -177.41   0.0  2
 02U  Var_02  C2   C1   CH3  C     179.34  30.0  3
 02U  Var_03  C1   CH3  C    O      -7.20  30.0  3
 02U  Var_04  C3   C2   C1   CH3   179.19  30.0  3
 02U  Var_05  C4   C3   C2   C1    179.99  30.0  3
 02U  Var_06  C5   C4   C3   C2    178.52  30.0  3
 02U  Var_07  C6   C5   C4   C3    179.84  30.0  3
 02U  Var_08  C7   C6   C5   C4    174.95  30.0  3
 02U  Var_09  C8   C7   C6   C5    116.87  30.0  3
 02U  Var_10  C10  C9   C8   C7    116.52  30.0  3
 02U  Var_11  C11  C10  C9   C8   -177.06  30.0  3
 02U  Var_12  C12  C11  C10  C9    178.09  30.0  3
 02U  Var_13  H29  C15  C14  C12   -55.23  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
 02U  chir_01  C12  C11  C13  C14  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
 02U  plan-1  C    0.020
 02U  plan-1  O    0.020
 02U  plan-1  OXT  0.020
 02U  plan-1  CH3  0.020
 02U  plan-2  C6   0.020
 02U  plan-2  C7   0.020
 02U  plan-2  C8   0.020
 02U  plan-2  C9   0.020
 02U  plan-2  H15  0.020
 02U  plan-2  H16  0.020

