# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:37:08 2022
#   Inital geometry file: a 126 line input string
#   Ligand name: (2R)-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
 78N  78N  '(2R)-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_78N
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
 78N  O22   O  OH1   0  -0.667    9.2740   2.5736   0.1277
 78N  C19   C  CH2   0  -0.165    8.6484   1.3336   0.3454
 78N  C18   C  CH1   0  -0.050    7.1810   1.4505  -0.0363
 78N  O20   O  OH1   0  -0.655    6.9993   1.8029  -1.3857
 78N  C17   C  CH2   0  -0.187    6.4703   0.1554   0.3185
 78N  O16   O  O2    0  -0.459    5.0853   0.3238   0.0218
 78N  C8    C  C     0   0.607    4.2755  -0.7098   0.2289
 78N  O15   O  O     0  -0.453    4.6533  -1.7669   0.6689
 78N  C7    C  CH2   0  -0.583    2.8590  -0.3838  -0.1578
 78N  C6    C  CH2   0  -0.418    1.8764  -1.5149   0.1001
 78N  C5    C  CH2   0  -0.417    0.4662  -1.1483  -0.3447
 78N  C4    C  CH2   0  -0.415   -0.5486  -2.2503  -0.0696
 78N  C3    C  CH2   0  -0.487   -1.9483  -1.8976  -0.5734
 78N  C2    C  C1    0  -0.206   -2.9448  -2.9816  -0.3060
 78N  C1    C  C1    0  -0.222   -4.1049  -2.8725   0.3414
 78N  C9    C  CH2   0  -0.491   -4.7034  -1.6285   0.9227
 78N  C10   C  CH2   0  -0.410   -5.8698  -1.1071   0.0795
 78N  C11   C  CH2   0  -0.412   -6.4928   0.1639   0.6426
 78N  C12   C  CH2   0  -0.411   -7.6469   0.6860  -0.2049
 78N  C13   C  CH2   0  -0.406   -8.2291   1.9977   0.3065
 78N  C15   C  CH3   0  -0.663   -9.9446   3.8380  -0.0416
 78N  C14   C  CH2   0  -0.418   -9.3868   2.5124  -0.5410
 78N  H22   H  HOH1  0   0.457   10.2082   2.4752   0.3313
 78N  H191  H  HCH2  0   0.199    9.1114   0.5335  -0.2509
 78N  H192  H  HCH2  0   0.203    8.7168   1.0222   1.3961
 78N  H18   H  HCH1  0   0.241    6.7362   2.2633   0.5476
 78N  H20   H  HOH1  0   0.445    7.4350   1.1451  -1.9390
 78N  H171  H  HCH2  0   0.235    6.8818  -0.6799  -0.2571
 78N  H172  H  HCH2  0   0.240    6.6057  -0.0709   1.3790
 78N  H71   H  HCH2  0   0.273    2.5531   0.5198   0.3789
 78N  H72   H  HCH2  0   0.274    2.8535  -0.1075  -1.2173
 78N  H61C  H  HCH2  0   0.225    2.1995  -2.4156  -0.4286
 78N  H62C  H  HCH2  0   0.225    1.8710  -1.7655   1.1641
 78N  H51C  H  HCH2  0   0.215    0.1476  -0.2300   0.1603
 78N  H52C  H  HCH2  0   0.214    0.4708  -0.9188  -1.4158
 78N  H41C  H  HCH2  0   0.215   -0.2164  -3.1809  -0.5421
 78N  H42C  H  HCH2  0   0.218   -0.5886  -2.4511   1.0055
 78N  H31C  H  HCH2  0   0.229   -2.2692  -0.9525  -0.1300
 78N  H32C  H  HCH2  0   0.229   -1.8933  -1.7231  -1.6541
 78N  H2    H  H     0   0.226   -2.6712  -3.9621  -0.6889
 78N  H1    H  H     0   0.227   -4.7146  -3.7676   0.4356
 78N  H91C  H  HCH2  0   0.227   -5.0636  -1.8408   1.9343
 78N  H92C  H  HCH2  0   0.227   -3.9531  -0.8404   1.0238
 78N  H101  H  HCH2  0   0.215   -5.5130  -0.9170  -0.9377
 78N  H102  H  HCH2  0   0.213   -6.6349  -1.8862  -0.0052
 78N  H111  H  HCH2  0   0.209   -6.8443  -0.0208   1.6636
 78N  H112  H  HCH2  0   0.208   -5.7213   0.9379   0.7211
 78N  H121  H  HCH2  0   0.206   -7.3036   0.8231  -1.2364
 78N  H122  H  HCH2  0   0.207   -8.4374  -0.0713  -0.2473
 78N  H131  H  HCH2  0   0.206   -8.5670   1.8701   1.3410
 78N  H132  H  HCH2  0   0.206   -7.4391   2.7564   0.3377
 78N  H141  H  HCH2  0   0.209   -9.0534   2.6236  -1.5776
 78N  H142  H  HCH2  0   0.210  -10.1834   1.7622  -0.5593
 78N  H151  H  HCH3  0   0.226  -10.7737   4.1836  -0.6604
 78N  H152  H  HCH3  0   0.215  -10.3123   3.7526   0.9828
 78N  H153  H  HCH3  0   0.216   -9.1792   4.6163  -0.0520

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
 78N  O22  C19   single  1.406  0.020  1.406
 78N  C19  C18   single  1.521  0.020  1.521
 78N  C18  O20   single  1.406  0.020  1.406
 78N  C18  C17   single  1.519  0.020  1.519
 78N  C17  O16   single  1.426  0.020  1.426
 78N  O16  C8    single  1.329  0.020  1.329
 78N  C8   O15   double  1.206  0.020  1.206
 78N  C8   C7    single  1.504  0.020  1.504
 78N  C7   C6    single  1.520  0.020  1.520
 78N  C6   C5    single  1.523  0.020  1.523
 78N  C5   C4    single  1.523  0.020  1.523
 78N  C4   C3    single  1.529  0.020  1.529
 78N  C3   C2    single  1.497  0.020  1.497
 78N  C2   C1    double  1.333  0.020  1.333
 78N  C1   C9    single  1.498  0.020  1.498
 78N  C9   C10   single  1.531  0.020  1.531
 78N  C10  C11   single  1.523  0.020  1.523
 78N  C11  C12   single  1.524  0.020  1.524
 78N  C12  C13   single  1.523  0.020  1.523
 78N  C13  C14   single  1.524  0.020  1.524
 78N  C15  C14   single  1.522  0.020  1.522
 78N  O22  H22   single  0.850  0.020  0.980
 78N  C19  H191  single  0.970  0.020  1.090
 78N  C19  H192  single  0.970  0.020  1.090
 78N  C18  H18   single  0.970  0.020  1.090
 78N  O20  H20   single  0.850  0.020  0.980
 78N  C17  H171  single  0.970  0.020  1.090
 78N  C17  H172  single  0.970  0.020  1.090
 78N  C7   H71   single  0.970  0.020  1.090
 78N  C7   H72   single  0.970  0.020  1.090
 78N  C6   H61C  single  0.970  0.020  1.090
 78N  C6   H62C  single  0.970  0.020  1.090
 78N  C5   H51C  single  0.970  0.020  1.090
 78N  C5   H52C  single  0.970  0.020  1.090
 78N  C4   H41C  single  0.970  0.020  1.090
 78N  C4   H42C  single  0.970  0.020  1.090
 78N  C3   H31C  single  0.970  0.020  1.090
 78N  C3   H32C  single  0.970  0.020  1.090
 78N  C2   H2    single  0.930  0.020  1.080
 78N  C1   H1    single  0.930  0.020  1.080
 78N  C9   H91C  single  0.970  0.020  1.090
 78N  C9   H92C  single  0.970  0.020  1.090
 78N  C10  H101  single  0.970  0.020  1.090
 78N  C10  H102  single  0.970  0.020  1.090
 78N  C11  H111  single  0.970  0.020  1.090
 78N  C11  H112  single  0.970  0.020  1.090
 78N  C12  H121  single  0.970  0.020  1.090
 78N  C12  H122  single  0.970  0.020  1.090
 78N  C13  H131  single  0.970  0.020  1.090
 78N  C13  H132  single  0.970  0.020  1.090
 78N  C14  H141  single  0.970  0.020  1.090
 78N  C14  H142  single  0.970  0.020  1.090
 78N  C15  H151  single  0.970  0.020  1.090
 78N  C15  H152  single  0.970  0.020  1.090
 78N  C15  H153  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
 78N  H22   O22  C19   108.03  3.000
 78N  H192  C19  H191  106.63  3.000
 78N  H192  C19  C18   108.79  3.000
 78N  H191  C19  C18   109.03  3.000
 78N  H192  C19  O22   111.75  3.000
 78N  H191  C19  O22   111.73  3.000
 78N  C18   C19  O22   108.83  3.000
 78N  H18   C18  C17   108.55  3.000
 78N  H18   C18  O20   105.85  3.000
 78N  C17   C18  O20   112.16  3.000
 78N  H18   C18  C19   108.37  3.000
 78N  C17   C18  C19   109.10  3.000
 78N  O20   C18  C19   112.63  3.000
 78N  H20   O20  C18   108.75  3.000
 78N  H172  C17  H171  107.79  3.000
 78N  H172  C17  O16   110.28  3.000
 78N  H171  C17  O16   110.22  3.000
 78N  H172  C17  C18   110.19  3.000
 78N  H171  C17  C18   110.60  3.000
 78N  O16   C17  C18   107.76  3.000
 78N  C8    O16  C17   117.86  3.000
 78N  C7    C8   O15   125.37  3.000
 78N  C7    C8   O16   111.42  3.000
 78N  O15   C8   O16   123.21  3.000
 78N  H72   C7   H71   105.35  3.000
 78N  H72   C7   C6    110.41  3.000
 78N  H71   C7   C6    110.51  3.000
 78N  H72   C7   C8    107.95  3.000
 78N  H71   C7   C8    108.42  3.000
 78N  C6    C7   C8    113.82  3.000
 78N  H62C  C6   H61C  106.46  3.000
 78N  H62C  C6   C5    109.56  3.000
 78N  H61C  C6   C5    109.30  3.000
 78N  H62C  C6   C7    109.81  3.000
 78N  H61C  C6   C7    109.87  3.000
 78N  C5    C6   C7    111.70  3.000
 78N  H52C  C5   H51C  106.04  3.000
 78N  H52C  C5   C4    109.33  3.000
 78N  H51C  C5   C4    109.24  3.000
 78N  H52C  C5   C6    109.39  3.000
 78N  H51C  C5   C6    109.65  3.000
 78N  C4    C5   C6    112.95  3.000
 78N  H42C  C4   H41C  106.20  3.000
 78N  H42C  C4   C3    109.43  3.000
 78N  H41C  C4   C3    109.36  3.000
 78N  H42C  C4   C5    109.54  3.000
 78N  H41C  C4   C5    109.56  3.000
 78N  C3    C4   C5    112.55  3.000
 78N  H32C  C3   H31C  106.10  3.000
 78N  H32C  C3   C2    108.96  3.000
 78N  H31C  C3   C2    111.02  3.000
 78N  H32C  C3   C4    108.40  3.000
 78N  H31C  C3   C4    109.56  3.000
 78N  C2    C3   C4    112.56  3.000
 78N  H2    C2   C1    117.63  3.000
 78N  H2    C2   C3    115.00  3.000
 78N  C1    C2   C3    127.37  3.000
 78N  H1    C1   C9    115.22  3.000
 78N  H1    C1   C2    117.57  3.000
 78N  C9    C1   C2    127.17  3.000
 78N  H92C  C9   H91C  106.28  3.000
 78N  H92C  C9   C10   109.17  3.000
 78N  H91C  C9   C10   108.93  3.000
 78N  H92C  C9   C1    111.13  3.000
 78N  H91C  C9   C1    109.22  3.000
 78N  C10   C9   C1    111.94  3.000
 78N  H102  C10  H101  106.22  3.000
 78N  H102  C10  C11   109.65  3.000
 78N  H101  C10  C11   109.39  3.000
 78N  H102  C10  C9    109.43  3.000
 78N  H101  C10  C9    108.83  3.000
 78N  C11   C10  C9    113.09  3.000
 78N  H112  C11  H111  106.15  3.000
 78N  H112  C11  C12   109.33  3.000
 78N  H111  C11  C12   109.45  3.000
 78N  H112  C11  C10   109.14  3.000
 78N  H111  C11  C10   109.58  3.000
 78N  C12   C11  C10   112.96  3.000
 78N  H122  C12  H121  106.03  3.000
 78N  H122  C12  C13   109.42  3.000
 78N  H121  C12  C13   109.15  3.000
 78N  H122  C12  C11   109.33  3.000
 78N  H121  C12  C11   109.21  3.000
 78N  C13   C12  C11   113.44  3.000
 78N  H132  C13  H131  106.02  3.000
 78N  H132  C13  C14   109.25  3.000
 78N  H131  C13  C14   109.27  3.000
 78N  H132  C13  C12   109.28  3.000
 78N  H131  C13  C12   109.54  3.000
 78N  C14   C13  C12   113.23  3.000
 78N  H153  C15  H152  107.50  3.000
 78N  H153  C15  H151  107.55  3.000
 78N  H152  C15  H151  107.52  3.000
 78N  H153  C15  C14   111.15  3.000
 78N  H152  C15  C14   111.29  3.000
 78N  H151  C15  C14   111.62  3.000
 78N  H142  C14  H141  105.99  3.000
 78N  H142  C14  C15   109.61  3.000
 78N  H141  C14  C15   109.50  3.000
 78N  H142  C14  C13   109.31  3.000
 78N  H141  C14  C13   109.24  3.000
 78N  C15   C14  C13   112.95  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
 78N  Var_01  C9    C1   C2   C3      1.81   0.0  2
 78N  Var_02  O15   C8   O16  C17     1.01  30.0  3
 78N  Var_03  C6    C7   C8   O16  -178.09  30.0  3
 78N  Var_04  C5    C6   C7   C8   -178.38  30.0  3
 78N  Var_05  C4    C5   C6   C7   -178.67  30.0  3
 78N  Var_06  C3    C4   C5   C6   -177.54  30.0  3
 78N  Var_07  C2    C3   C4   C5    179.87  30.0  3
 78N  Var_08  C1    C2   C3   C4    125.17  30.0  3
 78N  Var_09  C10   C9   C1   C2    105.52  30.0  3
 78N  Var_10  C11   C10  C9   C1   -179.62  30.0  3
 78N  Var_11  C12   C11  C10  C9    179.57  30.0  3
 78N  Var_12  C13   C12  C11  C10  -176.87  30.0  3
 78N  Var_13  C14   C13  C12  C11  -179.75  30.0  3
 78N  Var_14  C15   C14  C13  C12  -178.79  30.0  3
 78N  Var_15  H151  C15  C14  C13  -179.75  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
 78N  chir_01  C18  C19  O20  C17  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
 78N  plan-1  O16  0.020
 78N  plan-1  C8   0.020
 78N  plan-1  O15  0.020
 78N  plan-1  C7   0.020
 78N  plan-2  C3   0.020
 78N  plan-2  C2   0.020
 78N  plan-2  C1   0.020
 78N  plan-2  C9   0.020
 78N  plan-2  H2   0.020
 78N  plan-2  H1   0.020

