# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:37:09 2022
#   Inital geometry file: a 126 line input string
#   Ligand name: (2S)-2,3-dihydroxypropyl (7Z)-pentadec-7-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC\C=C/CCCCCC(=O)OC[C@@H](O)CO
#
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
 78M  78M  '(2S)-2,3-dihydroxypropyl (7Z)-pentadec-7-enoate'  ligand  56  22  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_78M
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
 78M  O21   O  OH1   0  -0.667    9.9117   1.7172  -0.3141
 78M  C20   C  CH2   0  -0.164    9.0903   0.7217   0.2433
 78M  C18   C  CH1   0  -0.050    7.6526   0.9764  -0.1841
 78M  O19   O  OH1   0  -0.655    7.1884   2.2467   0.2022
 78M  C17   C  CH2   0  -0.186    6.7702  -0.1400   0.3468
 78M  O2    O  O2    0  -0.460    5.4594   0.0496  -0.1855
 78M  C1    C  C     0   0.608    4.5109  -0.8026   0.1891
 78M  O1    O  O     0  -0.454    4.7036  -1.7040   0.9666
 78M  C2    C  CH2   0  -0.584    3.2007  -0.5082  -0.4906
 78M  C3    C  CH2   0  -0.417    2.0380  -1.3136   0.0664
 78M  C4    C  CH2   0  -0.417    0.7400  -1.0597  -0.6900
 78M  C5    C  CH2   0  -0.413   -0.4167  -1.8795  -0.1332
 78M  C6    C  CH2   0  -0.485   -1.7231  -1.6973  -0.9078
 78M  C7    C  C1    0  -0.220   -2.7901  -2.6134  -0.3951
 78M  C8    C  C1    0  -0.210   -3.9442  -2.2904   0.1864
 78M  C9    C  CH2   0  -0.484   -4.5075  -0.9257   0.4358
 78M  C10   C  CH2   0  -0.416   -5.9598  -0.8159  -0.0279
 78M  C11   C  CH2   0  -0.413   -6.5941   0.5321   0.2894
 78M  C12   C  CH2   0  -0.411   -8.0681   0.5978  -0.0906
 78M  C13   C  CH2   0  -0.406   -8.7233   1.9304   0.2492
 78M  C15   C  CH3   0  -0.663  -10.8561   3.3073   0.2578
 78M  C14   C  CH2   0  -0.418  -10.2071   1.9765  -0.0957
 78M  H21   H  HOH1  0   0.457   10.8163   1.5418  -0.0405
 78M  H201  H  HCH2  0   0.205    9.3834  -0.2815  -0.0913
 78M  H202  H  HCH2  0   0.197    9.1456   0.7169   1.3423
 78M  H18   H  HCH1  0   0.241    7.6115   0.9634  -1.2783
 78M  H19   H  HOH1  0   0.445    7.2658   2.3272   1.1597
 78M  H171  H  HCH2  0   0.240    7.1621  -1.1126   0.0390
 78M  H172  H  HCH2  0   0.236    6.7430  -0.1197   1.4409
 78M  H21C  H  HCH2  0   0.270    3.0020   0.5652  -0.4238
 78M  H22C  H  HCH2  0   0.276    3.3298  -0.7169  -1.5586
 78M  H31C  H  HCH2  0   0.225    2.2741  -2.3797   0.0204
 78M  H32C  H  HCH2  0   0.225    1.8960  -1.0735   1.1240
 78M  H41C  H  HCH2  0   0.215    0.4896   0.0057  -0.6521
 78M  H42C  H  HCH2  0   0.214    0.8813  -1.3036  -1.7488
 78M  H51C  H  HCH2  0   0.214   -0.1413  -2.9397  -0.1410
 78M  H52C  H  HCH2  0   0.218   -0.5809  -1.6166   0.9164
 78M  H61C  H  HCH2  0   0.228   -2.0362  -0.6516  -0.8621
 78M  H62C  H  HCH2  0   0.227   -1.5367  -1.9202  -1.9645
 78M  H7    H  H     0   0.227   -2.5599  -3.6721  -0.4885
 78M  H8    H  H     0   0.225   -4.5743  -3.1099   0.5255
 78M  H91C  H  HCH2  0   0.228   -4.4704  -0.7142   1.5111
 78M  H92C  H  HCH2  0   0.228   -3.9057  -0.1523  -0.0467
 78M  H101  H  HCH2  0   0.217   -6.0141  -1.0038  -1.1052
 78M  H102  H  HCH2  0   0.211   -6.5455  -1.6100   0.4481
 78M  H111  H  HCH2  0   0.208   -6.4883   0.7385   1.3604
 78M  H112  H  HCH2  0   0.209   -6.0468   1.3274  -0.2282
 78M  H121  H  HCH2  0   0.207   -8.1774   0.4017  -1.1631
 78M  H122  H  HCH2  0   0.206   -8.6054  -0.2094   0.4199
 78M  H131  H  HCH2  0   0.205   -8.5959   2.1353   1.3182
 78M  H132  H  HCH2  0   0.206   -8.2033   2.7387  -0.2770
 78M  H151  H  HCH3  0   0.215  -10.7723   3.5146   1.3266
 78M  H152  H  HCH3  0   0.215  -10.3793   4.1327  -0.2742
 78M  H153  H  HCH3  0   0.226  -11.9164   3.3184   0.0027
 78M  H141  H  HCH2  0   0.210  -10.3365   1.7763  -1.1639
 78M  H142  H  HCH2  0   0.210  -10.7230   1.1659   0.4285

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
 78M  O21  C20   single  1.406  0.020  1.406
 78M  C20  C18   single  1.521  0.020  1.521
 78M  C18  O19   single  1.407  0.020  1.407
 78M  C18  C17   single  1.519  0.020  1.519
 78M  C17  O2    single  1.427  0.020  1.427
 78M  O2   C1    single  1.329  0.020  1.329
 78M  C1   O1    double  1.206  0.020  1.206
 78M  C1   C2    single  1.505  0.020  1.505
 78M  C2   C3    single  1.520  0.020  1.520
 78M  C3   C4    single  1.524  0.020  1.524
 78M  C4   C5    single  1.523  0.020  1.523
 78M  C5   C6    single  1.530  0.020  1.530
 78M  C6   C7    single  1.497  0.020  1.497
 78M  C7   C8    double  1.332  0.020  1.332
 78M  C8   C9    single  1.497  0.020  1.497
 78M  C9   C10   single  1.528  0.020  1.528
 78M  C10  C11   single  1.523  0.020  1.523
 78M  C11  C12   single  1.524  0.020  1.524
 78M  C12  C13   single  1.523  0.020  1.523
 78M  C15  C14   single  1.522  0.020  1.522
 78M  C13  C14   single  1.524  0.020  1.524
 78M  O21  H21   single  0.850  0.020  0.980
 78M  C20  H201  single  0.970  0.020  1.090
 78M  C20  H202  single  0.970  0.020  1.090
 78M  C18  H18   single  0.970  0.020  1.090
 78M  O19  H19   single  0.850  0.020  0.980
 78M  C17  H171  single  0.970  0.020  1.090
 78M  C17  H172  single  0.970  0.020  1.090
 78M  C2   H21C  single  0.970  0.020  1.090
 78M  C2   H22C  single  0.970  0.020  1.090
 78M  C3   H31C  single  0.970  0.020  1.090
 78M  C3   H32C  single  0.970  0.020  1.090
 78M  C4   H41C  single  0.970  0.020  1.090
 78M  C4   H42C  single  0.970  0.020  1.090
 78M  C5   H51C  single  0.970  0.020  1.090
 78M  C5   H52C  single  0.970  0.020  1.090
 78M  C6   H61C  single  0.970  0.020  1.090
 78M  C6   H62C  single  0.970  0.020  1.090
 78M  C7   H7    single  0.930  0.020  1.080
 78M  C8   H8    single  0.930  0.020  1.080
 78M  C9   H91C  single  0.970  0.020  1.090
 78M  C9   H92C  single  0.970  0.020  1.090
 78M  C10  H101  single  0.970  0.020  1.090
 78M  C10  H102  single  0.970  0.020  1.090
 78M  C11  H111  single  0.970  0.020  1.090
 78M  C11  H112  single  0.970  0.020  1.090
 78M  C12  H121  single  0.970  0.020  1.090
 78M  C12  H122  single  0.970  0.020  1.090
 78M  C13  H131  single  0.970  0.020  1.090
 78M  C13  H132  single  0.970  0.020  1.090
 78M  C15  H151  single  0.970  0.020  1.090
 78M  C15  H152  single  0.970  0.020  1.090
 78M  C15  H153  single  0.970  0.020  1.090
 78M  C14  H141  single  0.970  0.020  1.090
 78M  C14  H142  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
 78M  H21   O21  C20   107.93  3.000
 78M  H202  C20  H201  106.68  3.000
 78M  H202  C20  C18   109.20  3.000
 78M  H201  C20  C18   108.65  3.000
 78M  H202  C20  O21   111.70  3.000
 78M  H201  C20  O21   111.74  3.000
 78M  C18   C20  O21   108.80  3.000
 78M  H18   C18  C17   108.59  3.000
 78M  H18   C18  O19   105.83  3.000
 78M  C17   C18  O19   112.09  3.000
 78M  H18   C18  C20   108.32  3.000
 78M  C17   C18  C20   109.13  3.000
 78M  O19   C18  C20   112.70  3.000
 78M  H19   O19  C18   108.77  3.000
 78M  H172  C17  H171  107.88  3.000
 78M  H172  C17  O2    110.33  3.000
 78M  H171  C17  O2    110.03  3.000
 78M  H172  C17  C18   110.50  3.000
 78M  H171  C17  C18   110.33  3.000
 78M  O2    C17  C18   107.79  3.000
 78M  C1    O2   C17   117.72  3.000
 78M  C2    C1   O1    125.21  3.000
 78M  C2    C1   O2    111.62  3.000
 78M  O1    C1   O2    123.16  3.000
 78M  H22C  C2   H21C  105.54  3.000
 78M  H22C  C2   C3    110.26  3.000
 78M  H21C  C2   C3    111.01  3.000
 78M  H22C  C2   C1    107.48  3.000
 78M  H21C  C2   C1    108.82  3.000
 78M  C3    C2   C1    113.37  3.000
 78M  H32C  C3   H31C  106.44  3.000
 78M  H32C  C3   C4    109.44  3.000
 78M  H31C  C3   C4    109.01  3.000
 78M  H32C  C3   C2    109.71  3.000
 78M  H31C  C3   C2    109.64  3.000
 78M  C4    C3   C2    112.42  3.000
 78M  H42C  C4   H41C  106.23  3.000
 78M  H42C  C4   C5    109.36  3.000
 78M  H41C  C4   C5    109.72  3.000
 78M  H42C  C4   C3    109.43  3.000
 78M  H41C  C4   C3    109.86  3.000
 78M  C5    C4   C3    112.07  3.000
 78M  H52C  C5   H51C  106.09  3.000
 78M  H52C  C5   C6    109.20  3.000
 78M  H51C  C5   C6    109.05  3.000
 78M  H52C  C5   C4    109.59  3.000
 78M  H51C  C5   C4    109.11  3.000
 78M  C6    C5   C4    113.53  3.000
 78M  H62C  C6   H61C  106.49  3.000
 78M  H62C  C6   C7    109.09  3.000
 78M  H61C  C6   C7    111.54  3.000
 78M  H62C  C6   C5    108.59  3.000
 78M  H61C  C6   C5    109.73  3.000
 78M  C7    C6   C5    111.24  3.000
 78M  H7    C7   C8    117.19  3.000
 78M  H7    C7   C6    114.55  3.000
 78M  C8    C7   C6    128.22  3.000
 78M  H8    C8   C9    114.63  3.000
 78M  H8    C8   C7    117.08  3.000
 78M  C9    C8   C7    128.29  3.000
 78M  H92C  C9   H91C  106.14  3.000
 78M  H92C  C9   C10   109.79  3.000
 78M  H91C  C9   C10   108.41  3.000
 78M  H92C  C9   C8    111.38  3.000
 78M  H91C  C9   C8    109.05  3.000
 78M  C10   C9   C8    111.86  3.000
 78M  H102  C10  H101  106.05  3.000
 78M  H102  C10  C11   109.17  3.000
 78M  H101  C10  C11   109.64  3.000
 78M  H102  C10  C9    108.92  3.000
 78M  H101  C10  C9    109.47  3.000
 78M  C11   C10  C9    113.33  3.000
 78M  H112  C11  H111  106.07  3.000
 78M  H112  C11  C12   109.52  3.000
 78M  H111  C11  C12   109.21  3.000
 78M  H112  C11  C10   109.64  3.000
 78M  H111  C11  C10   109.27  3.000
 78M  C12   C11  C10   112.90  3.000
 78M  H122  C12  H121  105.97  3.000
 78M  H122  C12  C13   109.24  3.000
 78M  H121  C12  C13   109.39  3.000
 78M  H122  C12  C11   109.05  3.000
 78M  H121  C12  C11   109.44  3.000
 78M  C13   C12  C11   113.46  3.000
 78M  H132  C13  H131  105.98  3.000
 78M  H132  C13  C14   109.33  3.000
 78M  H131  C13  C14   109.17  3.000
 78M  H132  C13  C12   109.52  3.000
 78M  H131  C13  C12   109.34  3.000
 78M  C14   C13  C12   113.25  3.000
 78M  H153  C15  H152  107.64  3.000
 78M  H153  C15  H151  107.56  3.000
 78M  H152  C15  H151  107.46  3.000
 78M  H153  C15  C14   111.66  3.000
 78M  H152  C15  C14   111.19  3.000
 78M  H151  C15  C14   111.14  3.000
 78M  H142  C14  H141  106.03  3.000
 78M  H142  C14  C15   109.58  3.000
 78M  H141  C14  C15   109.64  3.000
 78M  H142  C14  C13   109.16  3.000
 78M  H141  C14  C13   109.30  3.000
 78M  C15   C14  C13   112.89  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
 78M  Var_01  C9    C8   C7   C6      2.57   0.0  2
 78M  Var_02  O1    C1   O2   C17     1.24  30.0  3
 78M  Var_03  C3    C2   C1   O2   -170.95  30.0  3
 78M  Var_04  C4    C3   C2   C1   -176.64  30.0  3
 78M  Var_05  C5    C4   C3   C2    179.50  30.0  3
 78M  Var_06  C6    C5   C4   C3   -177.43  30.0  3
 78M  Var_07  C7    C6   C5   C4    174.98  30.0  3
 78M  Var_08  C8    C7   C6   C5    116.23  30.0  3
 78M  Var_09  C10   C9   C8   C7    130.96  30.0  3
 78M  Var_10  C11   C10  C9   C8    176.38  30.0  3
 78M  Var_11  C12   C11  C10  C9   -176.07  30.0  3
 78M  Var_12  C13   C12  C11  C10   178.74  30.0  3
 78M  Var_13  C14   C13  C12  C11  -178.33  30.0  3
 78M  Var_14  C15   C14  C13  C12   179.52  30.0  3
 78M  Var_15  H151  C15  C14  C13   -59.91  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
 78M  chir_01  C18  C20  O19  C17  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
 78M  plan-1  O2  0.020
 78M  plan-1  C1  0.020
 78M  plan-1  O1  0.020
 78M  plan-1  C2  0.020
 78M  plan-2  C6  0.020
 78M  plan-2  C7  0.020
 78M  plan-2  C8  0.020
 78M  plan-2  C9  0.020
 78M  plan-2  H7  0.020
 78M  plan-2  H8  0.020

