# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:30:46 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: [(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCCOC(=O)[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
 MPG  MPG  '[(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate'  ligand  65  25  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MPG
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
 MPG  C2    C  CH2   0  -0.464    4.5766  -0.4002  -0.3691
 MPG  C3    C  CH2   0  -0.426    3.4850  -1.3296   0.1499
 MPG  C4    C  CH2   0  -0.412    2.1756  -1.1876  -0.6158
 MPG  C5    C  CH2   0  -0.412    1.0684  -2.0815  -0.0711
 MPG  C6    C  CH2   0  -0.413   -0.2389  -1.9555  -0.8432
 MPG  C7    C  CH2   0  -0.410   -1.3593  -2.8120  -0.2667
 MPG  C8    C  CH2   0  -0.489   -2.6727  -2.6708  -1.0388
 MPG  C9    C  C1    0  -0.220   -3.7517  -3.5485  -0.4850
 MPG  C10   C  C1    0  -0.208   -4.8162  -3.1697   0.2219
 MPG  C11   C  CH2   0  -0.487   -5.2058  -1.7765   0.6053
 MPG  C12   C  CH2   0  -0.412   -6.5758  -1.3750   0.0558
 MPG  C13   C  CH2   0  -0.412   -6.9845   0.0322   0.4725
 MPG  C14   C  CH2   0  -0.411   -8.3716   0.4318  -0.0155
 MPG  C15   C  CH2   0  -0.410   -8.7598   1.8508   0.3822
 MPG  C16   C  CH2   0  -0.406  -10.1593   2.2470  -0.0720
 MPG  C17   C  CH2   0  -0.418  -10.5370   3.6722   0.3142
 MPG  C18   C  CH3   0  -0.662  -11.9420   4.0578  -0.1279
 MPG  O1    O  O2    0  -0.455    6.8357   0.3345  -0.1106
 MPG  C1    C  CH2   0  -0.162    5.8664  -0.5982   0.3961
 MPG  CXD   C  CH1   0  -0.105    8.9309   1.4098  -0.1841
 MPG  O2    O  OH1   0  -0.646   10.2757   1.1686   0.0993
 MPG  C21   C  CH2   0  -0.164    8.4542   2.7819   0.2885
 MPG  O3    O  OH1   0  -0.664    9.2241   3.7563  -0.3672
 MPG  O4    O  O     0  -0.444    8.4060  -0.4211   1.2907
 MPG  CX3   C  C     0   0.546    8.0441   0.3289   0.4203
 MPG  H21C  H  HCH2  0   0.231    4.7463  -0.5891  -1.4332
 MPG  H22C  H  HCH2  0   0.231    4.2488   0.6391  -0.2744
 MPG  H31C  H  HCH2  0   0.217    3.8275  -2.3682   0.0907
 MPG  H32C  H  HCH2  0   0.217    3.3082  -1.1251   1.2112
 MPG  H41C  H  HCH2  0   0.210    1.8468  -0.1433  -0.5826
 MPG  H42C  H  HCH2  0   0.211    2.3463  -1.4208  -1.6724
 MPG  H51C  H  HCH2  0   0.209    1.4008  -3.1252  -0.0886
 MPG  H52C  H  HCH2  0   0.208    0.8926  -1.8361   0.9822
 MPG  H61C  H  HCH2  0   0.208   -0.5553  -0.9065  -0.8523
 MPG  H62C  H  HCH2  0   0.210   -0.0716  -2.2316  -1.8901
 MPG  H71C  H  HCH2  0   0.213   -1.0512  -3.8631  -0.2596
 MPG  H72C  H  HCH2  0   0.214   -1.5289  -2.5365   0.7790
 MPG  H81C  H  HCH2  0   0.228   -2.9802  -1.6225  -1.0380
 MPG  H82C  H  HCH2  0   0.227   -2.4957  -2.9387  -2.0857
 MPG  H9    H  H     0   0.227   -3.6185  -4.6126  -0.6629
 MPG  H10   H  H     0   0.226   -5.4960  -3.9470   0.5636
 MPG  H111  H  HCH2  0   0.227   -5.2377  -1.7076   1.6987
 MPG  H112  H  HCH2  0   0.228   -4.4560  -1.0524   0.2780
 MPG  H121  H  HCH2  0   0.215   -6.5619  -1.4455  -1.0364
 MPG  H122  H  HCH2  0   0.212   -7.3289  -2.0926   0.3991
 MPG  H131  H  HCH2  0   0.208   -6.9503   0.1093   1.5649
 MPG  H132  H  HCH2  0   0.208   -6.2460   0.7486   0.0957
 MPG  H141  H  HCH2  0   0.207   -8.4170   0.3354  -1.1059
 MPG  H142  H  HCH2  0   0.206   -9.1113  -0.2721   0.3817
 MPG  H151  H  HCH2  0   0.206   -8.6910   1.9528   1.4708
 MPG  H152  H  HCH2  0   0.206   -8.0304   2.5547  -0.0337
 MPG  H161  H  HCH2  0   0.205  -10.2348   2.1354  -1.1595
 MPG  H162  H  HCH2  0   0.205  -10.8894   1.5502   0.3545
 MPG  H171  H  HCH2  0   0.210  -10.4513   3.7874   1.3993
 MPG  H172  H  HCH2  0   0.209   -9.8131   4.3680  -0.1213
 MPG  H181  H  HCH3  0   0.225  -12.1806   5.0855   0.1484
 MPG  H182  H  HCH3  0   0.215  -12.0528   3.9741  -1.2108
 MPG  H183  H  HCH3  0   0.215  -12.6923   3.4104   0.3297
 MPG  HX31  H  HCH2  0   0.234    5.7153  -0.4218   1.4639
 MPG  HX32  H  HCH2  0   0.235    6.2396  -1.6174   0.2702
 MPG  HXD   H  HCH1  0   0.274    8.8259   1.3653  -1.2728
 MPG  H2    H  HOH1  0   0.448   10.4001   1.1568   1.0550
 MPG  H211  H  HCH2  0   0.215    7.3862   2.8871   0.0672
 MPG  H212  H  HCH2  0   0.207    8.5637   2.8402   1.3811
 MPG  H3    H  HOH1  0   0.459    8.9285   4.6206  -0.0669

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
 MPG  C2   C3    single  1.525  0.020  1.525
 MPG  C2   C1    single  1.513  0.020  1.513
 MPG  C3   C4    single  1.524  0.020  1.524
 MPG  C4   C5    single  1.524  0.020  1.524
 MPG  C5   C6    single  1.523  0.020  1.523
 MPG  C6   C7    single  1.524  0.020  1.524
 MPG  C7   C8    single  1.530  0.020  1.530
 MPG  C8   C9    single  1.497  0.020  1.497
 MPG  C9   C10   double  1.333  0.020  1.333
 MPG  C10  C11   single  1.497  0.020  1.497
 MPG  C11  C12   single  1.530  0.020  1.530
 MPG  C12  C13   single  1.523  0.020  1.523
 MPG  C13  C14   single  1.524  0.020  1.524
 MPG  C14  C15   single  1.524  0.020  1.524
 MPG  C15  C16   single  1.524  0.020  1.524
 MPG  C16  C17   single  1.524  0.020  1.524
 MPG  C17  C18   single  1.523  0.020  1.523
 MPG  O1   C1    single  1.437  0.020  1.437
 MPG  O1   CX3   single  1.320  0.020  1.320
 MPG  CXD  O2    single  1.395  0.020  1.395
 MPG  CXD  C21   single  1.527  0.020  1.527
 MPG  CXD  CX3   single  1.523  0.020  1.523
 MPG  C21  O3    single  1.404  0.020  1.404
 MPG  C2   H21C  single  0.970  0.020  1.090
 MPG  C2   H22C  single  0.970  0.020  1.090
 MPG  C3   H31C  single  0.970  0.020  1.090
 MPG  C3   H32C  single  0.970  0.020  1.090
 MPG  CX3  O4    double  1.205  0.020  1.205
 MPG  C4   H41C  single  0.970  0.020  1.090
 MPG  C4   H42C  single  0.970  0.020  1.090
 MPG  C5   H51C  single  0.970  0.020  1.090
 MPG  C5   H52C  single  0.970  0.020  1.090
 MPG  C6   H61C  single  0.970  0.020  1.090
 MPG  C6   H62C  single  0.970  0.020  1.090
 MPG  C7   H71C  single  0.970  0.020  1.090
 MPG  C7   H72C  single  0.970  0.020  1.090
 MPG  C8   H81C  single  0.970  0.020  1.090
 MPG  C8   H82C  single  0.970  0.020  1.090
 MPG  C9   H9    single  0.930  0.020  1.080
 MPG  C10  H10   single  0.930  0.020  1.080
 MPG  C11  H111  single  0.970  0.020  1.090
 MPG  C11  H112  single  0.970  0.020  1.090
 MPG  C12  H121  single  0.970  0.020  1.090
 MPG  C12  H122  single  0.970  0.020  1.090
 MPG  C13  H131  single  0.970  0.020  1.090
 MPG  C13  H132  single  0.970  0.020  1.090
 MPG  C14  H141  single  0.970  0.020  1.090
 MPG  C14  H142  single  0.970  0.020  1.090
 MPG  C15  H151  single  0.970  0.020  1.090
 MPG  C15  H152  single  0.970  0.020  1.090
 MPG  C16  H161  single  0.970  0.020  1.090
 MPG  C16  H162  single  0.970  0.020  1.090
 MPG  C17  H171  single  0.970  0.020  1.090
 MPG  C17  H172  single  0.970  0.020  1.090
 MPG  C18  H181  single  0.970  0.020  1.090
 MPG  C18  H182  single  0.970  0.020  1.090
 MPG  C18  H183  single  0.970  0.020  1.090
 MPG  C1   HX31  single  0.970  0.020  1.090
 MPG  C1   HX32  single  0.970  0.020  1.090
 MPG  CXD  HXD   single  0.970  0.020  1.090
 MPG  O2   H2    single  0.850  0.020  0.980
 MPG  C21  H211  single  0.970  0.020  1.090
 MPG  C21  H212  single  0.970  0.020  1.090
 MPG  O3   H3    single  0.850  0.020  0.980

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
 MPG  H22C  C2   H21C  107.15  3.000
 MPG  H22C  C2   C1    109.64  3.000
 MPG  H21C  C2   C1    109.70  3.000
 MPG  H22C  C2   C3    109.58  3.000
 MPG  H21C  C2   C3    109.69  3.000
 MPG  C1    C2   C3    111.00  3.000
 MPG  H32C  C3   H31C  106.26  3.000
 MPG  H32C  C3   C4    109.32  3.000
 MPG  H31C  C3   C4    109.27  3.000
 MPG  H32C  C3   C2    109.37  3.000
 MPG  H31C  C3   C2    109.62  3.000
 MPG  C4    C3   C2    112.79  3.000
 MPG  H42C  C4   H41C  106.20  3.000
 MPG  H42C  C4   C5    109.46  3.000
 MPG  H41C  C4   C5    109.29  3.000
 MPG  H42C  C4   C3    109.33  3.000
 MPG  H41C  C4   C3    109.36  3.000
 MPG  C5    C4   C3    112.96  3.000
 MPG  H52C  C5   H51C  106.11  3.000
 MPG  H52C  C5   C6    109.33  3.000
 MPG  H51C  C5   C6    109.34  3.000
 MPG  H52C  C5   C4    109.20  3.000
 MPG  H51C  C5   C4    109.43  3.000
 MPG  C6    C5   C4    113.19  3.000
 MPG  H62C  C6   H61C  106.11  3.000
 MPG  H62C  C6   C7    109.40  3.000
 MPG  H61C  C6   C7    109.21  3.000
 MPG  H62C  C6   C5    109.42  3.000
 MPG  H61C  C6   C5    109.35  3.000
 MPG  C7    C6   C5    113.12  3.000
 MPG  H72C  C7   H71C  106.19  3.000
 MPG  H72C  C7   C8    109.01  3.000
 MPG  H71C  C7   C8    109.47  3.000
 MPG  H72C  C7   C6    109.51  3.000
 MPG  H71C  C7   C6    109.58  3.000
 MPG  C8    C7   C6    112.86  3.000
 MPG  H82C  C8   H81C  106.32  3.000
 MPG  H82C  C8   C9    109.07  3.000
 MPG  H81C  C8   C9    111.06  3.000
 MPG  H82C  C8   C7    108.73  3.000
 MPG  H81C  C8   C7    109.26  3.000
 MPG  C9    C8   C7    112.20  3.000
 MPG  H9    C9   C10   117.57  3.000
 MPG  H9    C9   C8    115.15  3.000
 MPG  C10   C9   C8    127.25  3.000
 MPG  H10   C10  C11   114.97  3.000
 MPG  H10   C10  C9    117.57  3.000
 MPG  C11   C10  C9    127.47  3.000
 MPG  H112  C11  H111  106.10  3.000
 MPG  H112  C11  C12   109.46  3.000
 MPG  H111  C11  C12   108.41  3.000
 MPG  H112  C11  C10   111.20  3.000
 MPG  H111  C11  C10   108.76  3.000
 MPG  C12   C11  C10   112.67  3.000
 MPG  H122  C12  H121  106.22  3.000
 MPG  H122  C12  C13   109.57  3.000
 MPG  H121  C12  C13   109.62  3.000
 MPG  H122  C12  C11   109.34  3.000
 MPG  H121  C12  C11   109.28  3.000
 MPG  C13   C12  C11   112.61  3.000
 MPG  H132  C13  H131  106.01  3.000
 MPG  H132  C13  C14   109.39  3.000
 MPG  H131  C13  C14   109.22  3.000
 MPG  H132  C13  C12   109.21  3.000
 MPG  H131  C13  C12   109.22  3.000
 MPG  C14   C13  C12   113.50  3.000
 MPG  H142  C14  H141  106.04  3.000
 MPG  H142  C14  C15   109.37  3.000
 MPG  H141  C14  C15   109.33  3.000
 MPG  H142  C14  C13   109.27  3.000
 MPG  H141  C14  C13   109.48  3.000
 MPG  C15   C14  C13   113.11  3.000
 MPG  H152  C15  H151  105.99  3.000
 MPG  H152  C15  C16   109.34  3.000
 MPG  H151  C15  C16   109.24  3.000
 MPG  H152  C15  C14   109.25  3.000
 MPG  H151  C15  C14   109.27  3.000
 MPG  C16   C15  C14   113.47  3.000
 MPG  H162  C16  H161  106.00  3.000
 MPG  H162  C16  C17   109.32  3.000
 MPG  H161  C16  C17   109.25  3.000
 MPG  H162  C16  C15   109.31  3.000
 MPG  H161  C16  C15   109.42  3.000
 MPG  C17   C16  C15   113.28  3.000
 MPG  H172  C17  H171  106.01  3.000
 MPG  H172  C17  C18   109.50  3.000
 MPG  H171  C17  C18   109.48  3.000
 MPG  H172  C17  C16   109.25  3.000
 MPG  H171  C17  C16   109.28  3.000
 MPG  C18   C17  C16   113.07  3.000
 MPG  H183  C18  H182  107.50  3.000
 MPG  H183  C18  H181  107.60  3.000
 MPG  H182  C18  H181  107.54  3.000
 MPG  H183  C18  C17   111.24  3.000
 MPG  H182  C18  C17   111.24  3.000
 MPG  H181  C18  C17   111.52  3.000
 MPG  CX3   O1   C1    118.22  3.000
 MPG  HX32  C1   HX31  108.08  3.000
 MPG  HX32  C1   O1    109.53  3.000
 MPG  HX31  C1   O1    109.45  3.000
 MPG  HX32  C1   C2    110.80  3.000
 MPG  HX31  C1   C2    110.81  3.000
 MPG  O1    C1   C2    108.16  3.000
 MPG  HXD   CXD  CX3   108.05  3.000
 MPG  HXD   CXD  C21   108.32  3.000
 MPG  CX3   CXD  C21   109.45  3.000
 MPG  HXD   CXD  O2    106.71  3.000
 MPG  CX3   CXD  O2    110.97  3.000
 MPG  C21   CXD  O2    113.15  3.000
 MPG  H2    O2   CXD   109.15  3.000
 MPG  H212  C21  H211  107.01  3.000
 MPG  H212  C21  O3    111.87  3.000
 MPG  H211  C21  O3    111.93  3.000
 MPG  H212  C21  CXD   108.90  3.000
 MPG  H211  C21  CXD   109.14  3.000
 MPG  O3    C21  CXD   107.93  3.000
 MPG  H3    O3   C21   108.03  3.000
 MPG  O4    CX3  CXD   123.62  3.000
 MPG  O4    CX3  O1    124.63  3.000
 MPG  CXD   CX3  O1    111.74  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
 MPG  Var_01  C11   C10  C9   C8      1.52   0.0  2
 MPG  Var_02  C5    C4   C3   C2   -178.11  30.0  3
 MPG  Var_03  O1    C1   C2   C3   -178.11  30.0  3
 MPG  Var_04  C6    C5   C4   C3   -179.34  30.0  3
 MPG  Var_05  C1    C2   C3   C4   -178.61  30.0  1
 MPG  Var_06  C7    C6   C5   C4   -177.93  30.0  3
 MPG  Var_07  C8    C7   C6   C5    179.46  30.0  3
 MPG  Var_08  C9    C8   C7   C6    178.32  30.0  3
 MPG  Var_09  C10   C9   C8   C7    107.00  30.0  3
 MPG  Var_10  C12   C11  C10  C9    119.89  30.0  3
 MPG  Var_11  C13   C12  C11  C10   178.73  30.0  3
 MPG  Var_12  C14   C13  C12  C11  -177.59  30.0  3
 MPG  Var_13  C15   C14  C13  C12  -178.83  30.0  3
 MPG  Var_14  C16   C15  C14  C13  -178.57  30.0  3
 MPG  Var_15  C17   C16  C15  C14  -179.35  30.0  3
 MPG  Var_16  C18   C17  C16  C15  -179.35  30.0  3
 MPG  Var_17  CXD   CX3  O1   C1   -177.65  30.0  3
 MPG  Var_18  H181  C18  C17  C16  -179.20  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
 MPG  chir_01  CXD  O2  C21  CX3  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
 MPG  plan-1  C8   0.020
 MPG  plan-1  C9   0.020
 MPG  plan-1  C10  0.020
 MPG  plan-1  C11  0.020
 MPG  plan-1  H9   0.020
 MPG  plan-1  H10  0.020
 MPG  plan-2  O1   0.020
 MPG  plan-2  CXD  0.020
 MPG  plan-2  O4   0.020
 MPG  plan-2  CX3  0.020

