# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 05:41:49 2022
#   Inital geometry file: a 124 line input string
#   Ligand name: (9Z)-octadec-9-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCC(N)=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
 ELD  ELD  '(9Z)-octadec-9-enamide   '  ligand  55  20  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ELD
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
 ELD  C1    C  C     0   0.525  -8.4880   1.3653  -0.5400
 ELD  N1    N  NH2   0  -0.805  -9.1215   2.5410  -0.4073
 ELD  O2    O  O     0  -0.500  -8.8876   0.4826  -1.2876
 ELD  C2    C  CH2   0  -0.574  -7.2540   1.1989   0.3216
 ELD  C3    C  CH2   0  -0.415  -6.1750   0.3396  -0.3235
 ELD  C4    C  CH2   0  -0.414  -4.9643   0.1660   0.5849
 ELD  C5    C  CH2   0  -0.413  -3.8766  -0.7003  -0.0371
 ELD  C6    C  CH2   0  -0.414  -2.6590  -0.8749   0.8620
 ELD  C7    C  CH2   0  -0.412  -1.5996  -1.7855   0.2549
 ELD  C8    C  CH2   0  -0.489  -0.3602  -1.9404   1.1400
 ELD  C9    C  C1    0  -0.225   0.5923  -2.9538   0.5854
 ELD  C10   C  C1    0  -0.205   1.7447  -2.7288  -0.0441
 ELD  C11   C  CH2   0  -0.484   2.4010  -1.4119  -0.3192
 ELD  C12   C  CH2   0  -0.417   3.8767  -1.4048   0.0784
 ELD  C13   C  CH2   0  -0.413   4.5838  -0.1049  -0.2815
 ELD  C14   C  CH2   0  -0.412   6.0705  -0.1197   0.0515
 ELD  C15   C  CH2   0  -0.412   6.7846   1.1724  -0.3241
 ELD  C16   C  CH2   0  -0.406   8.2773   1.1452  -0.0196
 ELD  C17   C  CH2   0  -0.420   8.9957   2.4328  -0.4039
 ELD  C18   C  CH3   0  -0.661  10.4875   2.3900  -0.1019
 ELD  HN11  H  HNH2  0   0.404  -8.7850   3.2596   0.2092
 ELD  HN12  H  HNH2  0   0.396  -9.9784   2.7201  -0.9047
 ELD  H21   H  HCH2  0   0.266  -7.5730   0.7369   1.2626
 ELD  H22   H  HCH2  0   0.247  -6.8443   2.1757   0.5917
 ELD  H31   H  HCH2  0   0.221  -5.8598   0.7936  -1.2681
 ELD  H32   H  HCH2  0   0.222  -6.5857  -0.6412  -0.5741
 ELD  H41   H  HCH2  0   0.211  -5.2813  -0.2794   1.5345
 ELD  H42   H  HCH2  0   0.211  -4.5490   1.1484   0.8353
 ELD  H51   H  HCH2  0   0.209  -3.5653  -0.2618  -0.9914
 ELD  H52   H  HCH2  0   0.209  -4.2933  -1.6847  -0.2782
 ELD  H61   H  HCH2  0   0.209  -2.9743  -1.2848   1.8280
 ELD  H62   H  HCH2  0   0.210  -2.2206   0.1059   1.0774
 ELD  H71   H  HCH2  0   0.215  -1.2941  -1.3964  -0.7215
 ELD  H72   H  HCH2  0   0.214  -2.0380  -2.7713   0.0657
 ELD  H81   H  HCH2  0   0.226  -0.6782  -2.2564   2.1391
 ELD  H82   H  HCH2  0   0.227   0.1190  -0.9660   1.2613
 ELD  H9    H  H     0   0.227   0.2683  -3.9870   0.6802
 ELD  H10   H  H     0   0.225   2.2883  -3.5950  -0.4147
 ELD  H111  H  HCH2  0   0.228   1.8788  -0.5950   0.1843
 ELD  H112  H  HCH2  0   0.228   2.3314  -1.1987  -1.3927
 ELD  H121  H  HCH2  0   0.212   4.3848  -2.2411  -0.4144
 ELD  H122  H  HCH2  0   0.216   3.9655  -1.5874   1.1543
 ELD  H131  H  HCH2  0   0.209   4.1009   0.7301   0.2380
 ELD  H132  H  HCH2  0   0.208   4.4563   0.0913  -1.3520
 ELD  H141  H  HCH2  0   0.207   6.5474  -0.9597  -0.4659
 ELD  H142  H  HCH2  0   0.207   6.2022  -0.3112   1.1223
 ELD  H151  H  HCH2  0   0.207   6.3200   2.0120   0.2049
 ELD  H152  H  HCH2  0   0.206   6.6380   1.3707  -1.3918
 ELD  H161  H  HCH2  0   0.205   8.7395   0.3029  -0.5468
 ELD  H162  H  HCH2  0   0.206   8.4269   0.9504   1.0483
 ELD  H171  H  HCH2  0   0.210   8.5369   3.2745   0.1242
 ELD  H172  H  HCH2  0   0.210   8.8437   2.6266  -1.4705
 ELD  H181  H  HCH3  0   0.225  10.9822   3.3206  -0.3827
 ELD  H182  H  HCH3  0   0.215  10.6691   2.2260   0.9618
 ELD  H183  H  HCH3  0   0.215  10.9748   1.5788  -0.6464

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
 ELD  C1   N1    single  1.342  0.020  1.342
 ELD  C1   O2    double  1.224  0.020  1.224
 ELD  C1   C2    single  1.514  0.020  1.514
 ELD  N1   HN11  single  0.860  0.020  1.020
 ELD  N1   HN12  single  0.860  0.020  1.020
 ELD  C2   C3    single  1.523  0.020  1.523
 ELD  C2   H21   single  0.970  0.020  1.090
 ELD  C2   H22   single  0.970  0.020  1.090
 ELD  C3   C4    single  1.524  0.020  1.524
 ELD  C3   H31   single  0.970  0.020  1.090
 ELD  C3   H32   single  0.970  0.020  1.090
 ELD  C4   C5    single  1.523  0.020  1.523
 ELD  C4   H41   single  0.970  0.020  1.090
 ELD  C4   H42   single  0.970  0.020  1.090
 ELD  C5   C6    single  1.524  0.020  1.524
 ELD  C5   H51   single  0.970  0.020  1.090
 ELD  C5   H52   single  0.970  0.020  1.090
 ELD  C6   C7    single  1.523  0.020  1.523
 ELD  C6   H61   single  0.970  0.020  1.090
 ELD  C6   H62   single  0.970  0.020  1.090
 ELD  C7   C8    single  1.531  0.020  1.531
 ELD  C7   H71   single  0.970  0.020  1.090
 ELD  C7   H72   single  0.970  0.020  1.090
 ELD  C8   C9    single  1.497  0.020  1.497
 ELD  C8   H81   single  0.970  0.020  1.090
 ELD  C8   H82   single  0.970  0.020  1.090
 ELD  C9   C10   double  1.332  0.020  1.332
 ELD  C9   H9    single  0.930  0.020  1.080
 ELD  C10  C11   single  1.497  0.020  1.497
 ELD  C10  H10   single  0.930  0.020  1.080
 ELD  C11  C12   single  1.528  0.020  1.528
 ELD  C11  H111  single  0.970  0.020  1.090
 ELD  C11  H112  single  0.970  0.020  1.090
 ELD  C12  C13   single  1.523  0.020  1.523
 ELD  C12  H121  single  0.970  0.020  1.090
 ELD  C12  H122  single  0.970  0.020  1.090
 ELD  C13  C14   single  1.524  0.020  1.524
 ELD  C13  H131  single  0.970  0.020  1.090
 ELD  C13  H132  single  0.970  0.020  1.090
 ELD  C14  C15   single  1.523  0.020  1.523
 ELD  C14  H141  single  0.970  0.020  1.090
 ELD  C14  H142  single  0.970  0.020  1.090
 ELD  C15  C16   single  1.524  0.020  1.524
 ELD  C15  H151  single  0.970  0.020  1.090
 ELD  C15  H152  single  0.970  0.020  1.090
 ELD  C16  C17   single  1.524  0.020  1.524
 ELD  C16  H161  single  0.970  0.020  1.090
 ELD  C16  H162  single  0.970  0.020  1.090
 ELD  C17  C18   single  1.523  0.020  1.523
 ELD  C17  H171  single  0.970  0.020  1.090
 ELD  C17  H172  single  0.970  0.020  1.090
 ELD  C18  H181  single  0.970  0.020  1.090
 ELD  C18  H182  single  0.970  0.020  1.090
 ELD  C18  H183  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
 ELD  C2    C1   O2    122.30  3.000
 ELD  C2    C1   N1    115.13  3.000
 ELD  O2    C1   N1    122.55  3.000
 ELD  HN12  N1   HN11  117.44  3.000
 ELD  HN12  N1   C1    120.58  3.000
 ELD  HN11  N1   C1    121.94  3.000
 ELD  H22   C2   H21   105.88  3.000
 ELD  H22   C2   C3    110.08  3.000
 ELD  H21   C2   C3    109.40  3.000
 ELD  H22   C2   C1    110.35  3.000
 ELD  H21   C2   C1    107.32  3.000
 ELD  C3    C2   C1    113.48  3.000
 ELD  H32   C3   H31   106.42  3.000
 ELD  H32   C3   C4    109.46  3.000
 ELD  H31   C3   C4    109.45  3.000
 ELD  H32   C3   C2    109.72  3.000
 ELD  H31   C3   C2    109.61  3.000
 ELD  C4    C3   C2    112.01  3.000
 ELD  H42   C4   H41   106.03  3.000
 ELD  H42   C4   C5    109.43  3.000
 ELD  H41   C4   C5    109.22  3.000
 ELD  H42   C4   C3    109.59  3.000
 ELD  H41   C4   C3    109.46  3.000
 ELD  C5    C4   C3    112.88  3.000
 ELD  H52   C5   H51   106.03  3.000
 ELD  H52   C5   C6    109.32  3.000
 ELD  H51   C5   C6    109.44  3.000
 ELD  H52   C5   C4    109.22  3.000
 ELD  H51   C5   C4    109.33  3.000
 ELD  C6    C5   C4    113.25  3.000
 ELD  H62   C6   H61   106.06  3.000
 ELD  H62   C6   C7    109.58  3.000
 ELD  H61   C6   C7    109.14  3.000
 ELD  H62   C6   C5    109.46  3.000
 ELD  H61   C6   C5    109.46  3.000
 ELD  C7    C6   C5    112.90  3.000
 ELD  H72   C7   H71   106.12  3.000
 ELD  H72   C7   C8    109.44  3.000
 ELD  H71   C7   C8    109.01  3.000
 ELD  H72   C7   C6    109.18  3.000
 ELD  H71   C7   C6    109.71  3.000
 ELD  C8    C7   C6    113.15  3.000
 ELD  H82   C8   H81   106.46  3.000
 ELD  H82   C8   C9    111.45  3.000
 ELD  H81   C8   C9    109.11  3.000
 ELD  H82   C8   C7    109.21  3.000
 ELD  H81   C8   C7    108.76  3.000
 ELD  C9    C8   C7    111.68  3.000
 ELD  H9    C9   C10   117.36  3.000
 ELD  H9    C9   C8    114.93  3.000
 ELD  C10   C9   C8    127.66  3.000
 ELD  H10   C10  C11   114.76  3.000
 ELD  H10   C10  C9    117.31  3.000
 ELD  C11   C10  C9    127.93  3.000
 ELD  H112  C11  H111  105.98  3.000
 ELD  H112  C11  C12   108.36  3.000
 ELD  H111  C11  C12   109.77  3.000
 ELD  H112  C11  C10   108.85  3.000
 ELD  H111  C11  C10   111.32  3.000
 ELD  C12   C11  C10   112.31  3.000
 ELD  H122  C12  H121  106.08  3.000
 ELD  H122  C12  C13   109.68  3.000
 ELD  H121  C12  C13   109.26  3.000
 ELD  H122  C12  C11   109.46  3.000
 ELD  H121  C12  C11   109.10  3.000
 ELD  C13   C12  C11   113.01  3.000
 ELD  H132  C13  H131  105.99  3.000
 ELD  H132  C13  C14   109.19  3.000
 ELD  H131  C13  C14   109.50  3.000
 ELD  H132  C13  C12   109.25  3.000
 ELD  H131  C13  C12   109.50  3.000
 ELD  C14   C13  C12   113.15  3.000
 ELD  H142  C14  H141  105.97  3.000
 ELD  H142  C14  C15   109.44  3.000
 ELD  H141  C14  C15   109.25  3.000
 ELD  H142  C14  C13   109.42  3.000
 ELD  H141  C14  C13   109.20  3.000
 ELD  C15   C14  C13   113.28  3.000
 ELD  H152  C15  H151  105.96  3.000
 ELD  H152  C15  C16   109.21  3.000
 ELD  H151  C15  C16   109.43  3.000
 ELD  H152  C15  C14   109.33  3.000
 ELD  H151  C15  C14   109.40  3.000
 ELD  C16   C15  C14   113.26  3.000
 ELD  H162  C16  H161  105.94  3.000
 ELD  H162  C16  C17   109.37  3.000
 ELD  H161  C16  C17   109.23  3.000
 ELD  H162  C16  C15   109.37  3.000
 ELD  H161  C16  C15   109.31  3.000
 ELD  C17   C16  C15   113.36  3.000
 ELD  H172  C17  H171  106.00  3.000
 ELD  H172  C17  C18   109.53  3.000
 ELD  H171  C17  C18   109.68  3.000
 ELD  H172  C17  C16   109.26  3.000
 ELD  H171  C17  C16   109.30  3.000
 ELD  C18   C17  C16   112.84  3.000
 ELD  H183  C18  H182  107.46  3.000
 ELD  H183  C18  H181  107.65  3.000
 ELD  H182  C18  H181  107.67  3.000
 ELD  H183  C18  C17   111.06  3.000
 ELD  H182  C18  C17   111.13  3.000
 ELD  H181  C18  C17   111.68  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
 ELD  CONST_01  HN11  N1   C1   O2    180.00   0.0  0
 ELD  CONST_02  HN12  N1   C1   O2      0.00   0.0  0
 ELD  Var_01    C11   C10  C9   C8      2.10   0.0  2
 ELD  Var_02    C4    C3   C2   C1   -178.59  30.0  3
 ELD  Var_03    C3    C2   C1   N1   -147.64  30.0  3
 ELD  Var_04    C5    C4   C3   C2    179.54  30.0  3
 ELD  Var_05    C6    C5   C4   C3    179.76  30.0  3
 ELD  Var_06    C7    C6   C5   C4    177.80  30.0  3
 ELD  Var_07    C8    C7   C6   C5    178.74  30.0  3
 ELD  Var_08    C9    C8   C7   C6    173.83  30.0  3
 ELD  Var_09    C10   C9   C8   C7    104.51  30.0  3
 ELD  Var_10    C12   C11  C10  C9    131.10  30.0  3
 ELD  Var_11    C13   C12  C11  C10   176.09  30.0  3
 ELD  Var_12    C14   C13  C12  C11  -177.19  30.0  3
 ELD  Var_13    C15   C14  C13  C12   179.24  30.0  3
 ELD  Var_14    C16   C15  C14  C13  -178.70  30.0  3
 ELD  Var_15    C17   C16  C15  C14   179.58  30.0  3
 ELD  Var_16    C18   C17  C16  C15  -179.68  30.0  3
 ELD  Var_17    H181  C18  C17  C16  -179.91  30.0  3

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
 ELD  plan-1  C1    0.020
 ELD  plan-1  N1    0.020
 ELD  plan-1  O2    0.020
 ELD  plan-1  C2    0.020
 ELD  plan-1  HN11  0.020
 ELD  plan-1  HN12  0.020
 ELD  plan-2  C8    0.020
 ELD  plan-2  C9    0.020
 ELD  plan-2  C10   0.020
 ELD  plan-2  C11   0.020
 ELD  plan-2  H9    0.020
 ELD  plan-2  H10   0.020

