# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 11:50:26 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: (13Z)-docos-13-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCCCCCC(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
 ERU  ERU  '(13Z)-docos-13-enamide   '  ligand  67  24  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ERU
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
 ERU  C22   C  CH3   0  -0.660   12.8226   3.0321  -0.1615
 ERU  C21   C  CH2   0  -0.420   11.3347   2.9931  -0.4826
 ERU  C20   C  CH2   0  -0.406   10.6806   1.6716  -0.0983
 ERU  C19   C  CH2   0  -0.411    9.1916   1.6173  -0.4182
 ERU  C18   C  CH2   0  -0.411    8.5461   0.2912  -0.0358
 ERU  C17   C  CH2   0  -0.413    7.0651   0.2132  -0.3864
 ERU  C16   C  CH2   0  -0.416    6.4378  -1.1231  -0.0113
 ERU  C15   C  CH2   0  -0.484    4.9695  -1.2384  -0.4210
 ERU  C14   C  C1    0  -0.208    4.4109  -2.5967  -0.1301
 ERU  C13   C  C1    0  -0.221    3.2850  -2.9034   0.5126
 ERU  C12   C  CH2   0  -0.486    2.2554  -1.9690   1.0668
 ERU  C11   C  CH2   0  -0.412    0.9355  -2.0757   0.3000
 ERU  C10   C  CH2   0  -0.413   -0.1828  -1.2293   0.8951
 ERU  C9    C  CH2   0  -0.411   -1.4868  -1.3512   0.1165
 ERU  C8    C  CH2   0  -0.411   -2.6359  -0.5484   0.7139
 ERU  C7    C  CH2   0  -0.411   -3.9332  -0.6992  -0.0711
 ERU  C6    C  CH2   0  -0.411   -5.1050   0.0656   0.5311
 ERU  C5    C  CH2   0  -0.411   -6.3967  -0.1052  -0.2588
 ERU  C4    C  CH2   0  -0.414   -7.5807   0.6348   0.3501
 ERU  C3    C  CH2   0  -0.411   -8.8683   0.4500  -0.4438
 ERU  C2    C  CH2   0  -0.580  -10.0372   1.1848   0.1902
 ERU  C1    C  C     0   0.522  -11.3519   1.0170  -0.5451
 ERU  O     O  O     0  -0.496  -11.4661   0.3444  -1.5600
 ERU  N     N  NH2   0  -0.806  -12.3881   1.6700   0.0080
 ERU  H22   H  HCH3  0   0.225   13.2691   3.9879  -0.4386
 ERU  H22A  H  HCH3  0   0.215   12.9993   2.8818   0.9051
 ERU  H22B  H  HCH3  0   0.215   13.3612   2.2477  -0.6967
 ERU  H21   H  HCH2  0   0.210   10.8259   3.8125   0.0346
 ERU  H21A  H  HCH2  0   0.210   11.1863   3.1724  -1.5522
 ERU  H20   H  HCH2  0   0.205   11.1912   0.8516  -0.6159
 ERU  H20A  H  HCH2  0   0.205   10.8288   1.4914   0.9724
 ERU  H19   H  HCH2  0   0.206    8.6782   2.4355   0.0991
 ERU  H19A  H  HCH2  0   0.206    9.0455   1.7973  -1.4890
 ERU  H18   H  HCH2  0   0.206    9.0762  -0.5261  -0.5373
 ERU  H18A  H  HCH2  0   0.207    8.6753   0.1206   1.0387
 ERU  H17   H  HCH2  0   0.209    6.5273   1.0257   0.1143
 ERU  H17A  H  HCH2  0   0.208    6.9393   0.3830  -1.4615
 ERU  H16   H  HCH2  0   0.211    7.0042  -1.9322  -0.4854
 ERU  H16A  H  HCH2  0   0.216    6.5279  -1.2816   1.0683
 ERU  H15   H  HCH2  0   0.228    4.3871  -0.4557   0.0698
 ERU  H15A  H  HCH2  0   0.227    4.8941  -1.0442  -1.4976
 ERU  H14   H  H     0   0.225    5.0154  -3.4245  -0.4944
 ERU  H13   H  H     0   0.226    3.0462  -3.9583   0.6236
 ERU  H12   H  HCH2  0   0.226    2.0717  -2.2199   2.1174
 ERU  H12A  H  HCH2  0   0.227    2.6041  -0.9337   1.0519
 ERU  H11   H  HCH2  0   0.215    1.1028  -1.7835  -0.7416
 ERU  H11A  H  HCH2  0   0.212    0.6182  -3.1238   0.2743
 ERU  H10   H  HCH2  0   0.208   -0.3499  -1.5290   1.9356
 ERU  H10A  H  HCH2  0   0.208    0.1290  -0.1796   0.9268
 ERU  H9    H  HCH2  0   0.207   -1.3217  -1.0326  -0.9188
 ERU  H9A   H  HCH2  0   0.206   -1.7758  -2.4068   0.0645
 ERU  H8    H  HCH2  0   0.206   -2.7990  -0.8654   1.7501
 ERU  H8A   H  HCH2  0   0.206   -2.3577   0.5101   0.7604
 ERU  H7    H  HCH2  0   0.206   -3.7734  -0.3658  -1.1026
 ERU  H7A   H  HCH2  0   0.205   -4.1921  -1.7620  -0.1349
 ERU  H6    H  HCH2  0   0.206   -5.2633  -0.2673   1.5630
 ERU  H6A   H  HCH2  0   0.206   -4.8538   1.1303   0.5915
 ERU  H5    H  HCH2  0   0.208   -6.2418   0.2404  -1.2869
 ERU  H5A   H  HCH2  0   0.207   -6.6363  -1.1719  -0.3313
 ERU  H4    H  HCH2  0   0.209   -7.7331   0.2903   1.3790
 ERU  H4A   H  HCH2  0   0.209   -7.3458   1.7025   0.4203
 ERU  H3    H  HCH2  0   0.219   -8.7166   0.8023  -1.4678
 ERU  H3A   H  HCH2  0   0.218   -9.0980  -0.6164  -0.5161
 ERU  H2    H  HCH2  0   0.262  -10.1781   0.8450   1.2217
 ERU  H2A   H  HCH2  0   0.262   -9.8171   2.2547   0.2648
 ERU  HN    H  HNH2  0   0.404  -12.2895   2.2029   0.8545
 ERU  HNA   H  HNH2  0   0.396  -13.3083   1.6025  -0.3941

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
 ERU  C22  C21   single  1.523  0.020  1.523
 ERU  C22  H22   single  0.970  0.020  1.090
 ERU  C22  H22A  single  0.970  0.020  1.090
 ERU  C22  H22B  single  0.970  0.020  1.090
 ERU  C20  C21   single  1.524  0.020  1.524
 ERU  C21  H21   single  0.970  0.020  1.090
 ERU  C21  H21A  single  0.970  0.020  1.090
 ERU  C20  C19   single  1.524  0.020  1.524
 ERU  C20  H20   single  0.970  0.020  1.090
 ERU  C20  H20A  single  0.970  0.020  1.090
 ERU  C18  C19   single  1.524  0.020  1.524
 ERU  C19  H19   single  0.970  0.020  1.090
 ERU  C19  H19A  single  0.970  0.020  1.090
 ERU  C17  C18   single  1.524  0.020  1.524
 ERU  C18  H18   single  0.970  0.020  1.090
 ERU  C18  H18A  single  0.970  0.020  1.090
 ERU  C17  C16   single  1.523  0.020  1.523
 ERU  C17  H17   single  0.970  0.020  1.090
 ERU  C17  H17A  single  0.970  0.020  1.090
 ERU  C15  C16   single  1.529  0.020  1.529
 ERU  C16  H16   single  0.970  0.020  1.090
 ERU  C16  H16A  single  0.970  0.020  1.090
 ERU  C14  C15   single  1.497  0.020  1.497
 ERU  C15  H15   single  0.970  0.020  1.090
 ERU  C15  H15A  single  0.970  0.020  1.090
 ERU  C13  C14   double  1.332  0.020  1.332
 ERU  C14  H14   single  0.930  0.020  1.080
 ERU  C13  C12   single  1.497  0.020  1.497
 ERU  C13  H13   single  0.930  0.020  1.080
 ERU  C11  C12   single  1.530  0.020  1.530
 ERU  C12  H12   single  0.970  0.020  1.090
 ERU  C12  H12A  single  0.970  0.020  1.090
 ERU  C11  C10   single  1.524  0.020  1.524
 ERU  C11  H11   single  0.970  0.020  1.090
 ERU  C11  H11A  single  0.970  0.020  1.090
 ERU  C9   C10   single  1.524  0.020  1.524
 ERU  C10  H10   single  0.970  0.020  1.090
 ERU  C10  H10A  single  0.970  0.020  1.090
 ERU  C9   C8    single  1.524  0.020  1.524
 ERU  C9   H9    single  0.970  0.020  1.090
 ERU  C9   H9A   single  0.970  0.020  1.090
 ERU  C7   C8    single  1.524  0.020  1.524
 ERU  C8   H8    single  0.970  0.020  1.090
 ERU  C8   H8A   single  0.970  0.020  1.090
 ERU  C7   C6    single  1.523  0.020  1.523
 ERU  C7   H7    single  0.970  0.020  1.090
 ERU  C7   H7A   single  0.970  0.020  1.090
 ERU  C5   C6    single  1.524  0.020  1.524
 ERU  C6   H6    single  0.970  0.020  1.090
 ERU  C6   H6A   single  0.970  0.020  1.090
 ERU  C5   C4    single  1.523  0.020  1.523
 ERU  C5   H5    single  0.970  0.020  1.090
 ERU  C5   H5A   single  0.970  0.020  1.090
 ERU  C3   C4    single  1.524  0.020  1.524
 ERU  C4   H4    single  0.970  0.020  1.090
 ERU  C4   H4A   single  0.970  0.020  1.090
 ERU  C2   C3    single  1.519  0.020  1.519
 ERU  C3   H3    single  0.970  0.020  1.090
 ERU  C3   H3A   single  0.970  0.020  1.090
 ERU  C2   C1    single  1.516  0.020  1.516
 ERU  C2   H2    single  0.970  0.020  1.090
 ERU  C2   H2A   single  0.970  0.020  1.090
 ERU  N    C1    single  1.344  0.020  1.344
 ERU  C1   O     double  1.223  0.020  1.223
 ERU  N    HN    single  0.860  0.020  1.020
 ERU  N    HNA   single  0.860  0.020  1.020

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
 ERU  H22B  C22  H22A  107.47  3.000
 ERU  H22B  C22  H22   107.64  3.000
 ERU  H22A  C22  H22   107.62  3.000
 ERU  H22B  C22  C21   111.12  3.000
 ERU  H22A  C22  C21   111.15  3.000
 ERU  H22   C22  C21   111.65  3.000
 ERU  H21A  C21  H21   106.02  3.000
 ERU  H21A  C21  C20   109.28  3.000
 ERU  H21   C21  C20   109.31  3.000
 ERU  H21A  C21  C22   109.54  3.000
 ERU  H21   C21  C22   109.60  3.000
 ERU  C20   C21  C22   112.86  3.000
 ERU  H20A  C20  H20   105.99  3.000
 ERU  H20A  C20  C19   109.35  3.000
 ERU  H20   C20  C19   109.24  3.000
 ERU  H20A  C20  C21   109.33  3.000
 ERU  H20   C20  C21   109.25  3.000
 ERU  C19   C20  C21   113.41  3.000
 ERU  H19A  C19  H19   106.04  3.000
 ERU  H19A  C19  C18   109.37  3.000
 ERU  H19   C19  C18   109.45  3.000
 ERU  H19A  C19  C20   109.25  3.000
 ERU  H19   C19  C20   109.40  3.000
 ERU  C18   C19  C20   113.09  3.000
 ERU  H18A  C18  H18   106.00  3.000
 ERU  H18A  C18  C17   109.40  3.000
 ERU  H18   C18  C17   109.07  3.000
 ERU  H18A  C18  C19   109.37  3.000
 ERU  H18   C18  C19   109.24  3.000
 ERU  C17   C18  C19   113.49  3.000
 ERU  H17A  C17  H17   106.09  3.000
 ERU  H17A  C17  C16   109.29  3.000
 ERU  H17   C17  C16   109.63  3.000
 ERU  H17A  C17  C18   109.23  3.000
 ERU  H17   C17  C18   109.51  3.000
 ERU  C16   C17  C18   112.86  3.000
 ERU  H16A  C16  H16   106.10  3.000
 ERU  H16A  C16  C15   109.41  3.000
 ERU  H16   C16  C15   108.96  3.000
 ERU  H16A  C16  C17   109.63  3.000
 ERU  H16   C16  C17   109.17  3.000
 ERU  C15   C16  C17   113.31  3.000
 ERU  H15A  C15  H15   106.12  3.000
 ERU  H15A  C15  C14   109.01  3.000
 ERU  H15   C15  C14   111.34  3.000
 ERU  H15A  C15  C16   108.41  3.000
 ERU  H15   C15  C16   109.74  3.000
 ERU  C14   C15  C16   112.01  3.000
 ERU  H14   C14  C13   117.13  3.000
 ERU  H14   C14  C15   114.71  3.000
 ERU  C13   C14  C15   128.16  3.000
 ERU  H13   C13  C12   114.64  3.000
 ERU  H13   C13  C14   117.27  3.000
 ERU  C12   C13  C14   128.05  3.000
 ERU  H12A  C12  H12   106.47  3.000
 ERU  H12A  C12  C11   109.55  3.000
 ERU  H12   C12  C11   108.66  3.000
 ERU  H12A  C12  C13   111.53  3.000
 ERU  H12   C12  C13   109.11  3.000
 ERU  C11   C12  C13   111.36  3.000
 ERU  H11A  C11  H11   106.10  3.000
 ERU  H11A  C11  C10   109.15  3.000
 ERU  H11   C11  C10   109.61  3.000
 ERU  H11A  C11  C12   109.17  3.000
 ERU  H11   C11  C12   109.05  3.000
 ERU  C10   C11  C12   113.50  3.000
 ERU  H10A  C10  H10   106.14  3.000
 ERU  H10A  C10  C9    109.57  3.000
 ERU  H10   C10  C9    109.45  3.000
 ERU  H10A  C10  C11   109.55  3.000
 ERU  H10   C10  C11   109.32  3.000
 ERU  C9    C10  C11   112.59  3.000
 ERU  H9A   C9   H9    105.97  3.000
 ERU  H9A   C9   C8    109.10  3.000
 ERU  H9    C9   C8    109.33  3.000
 ERU  H9A   C9   C10   109.09  3.000
 ERU  H9    C9   C10   109.31  3.000
 ERU  C8    C9   C10   113.76  3.000
 ERU  H8A   C8   H8    106.09  3.000
 ERU  H8A   C8   C7    109.49  3.000
 ERU  H8    C8   C7    109.38  3.000
 ERU  H8A   C8   C9    109.52  3.000
 ERU  H8    C8   C9    109.31  3.000
 ERU  C7    C8   C9    112.83  3.000
 ERU  H7A   C7   H7    105.95  3.000
 ERU  H7A   C7   C6    109.16  3.000
 ERU  H7    C7   C6    109.36  3.000
 ERU  H7A   C7   C8    109.10  3.000
 ERU  H7    C7   C8    109.31  3.000
 ERU  C6    C7   C8    113.68  3.000
 ERU  H6A   C6   H6    106.05  3.000
 ERU  H6A   C6   C5    109.39  3.000
 ERU  H6    C6   C5    109.37  3.000
 ERU  H6A   C6   C7    109.47  3.000
 ERU  H6    C6   C7    109.32  3.000
 ERU  C5    C6   C7    113.01  3.000
 ERU  H5A   C5   H5    106.01  3.000
 ERU  H5A   C5   C4    109.23  3.000
 ERU  H5    C5   C4    109.37  3.000
 ERU  H5A   C5   C6    109.20  3.000
 ERU  H5    C5   C6    109.35  3.000
 ERU  C4    C5   C6    113.41  3.000
 ERU  H4A   C4   H4    106.02  3.000
 ERU  H4A   C4   C3    109.43  3.000
 ERU  H4    C4   C3    109.48  3.000
 ERU  H4A   C4   C5    109.42  3.000
 ERU  H4    C4   C5    109.31  3.000
 ERU  C3    C4   C5    112.93  3.000
 ERU  H3A   C3   H3    106.35  3.000
 ERU  H3A   C3   C2    109.74  3.000
 ERU  H3    C3   C2    109.98  3.000
 ERU  H3A   C3   C4    109.29  3.000
 ERU  H3    C3   C4    109.37  3.000
 ERU  C2    C3   C4    111.96  3.000
 ERU  H2A   C2   H2    105.36  3.000
 ERU  H2A   C2   C1    108.40  3.000
 ERU  H2    C2   C1    108.12  3.000
 ERU  H2A   C2   C3    110.26  3.000
 ERU  H2    C2   C3    110.00  3.000
 ERU  C1    C2   C3    114.29  3.000
 ERU  N     C1   O     122.47  3.000
 ERU  O     C1   C2    122.99  3.000
 ERU  N     C1   C2    114.54  3.000
 ERU  HNA   N    HN    117.49  3.000
 ERU  HNA   N    C1    120.53  3.000
 ERU  HN    N    C1    121.91  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
 ERU  CONST_01  HN   N    C1   C2      0.00   0.0  0
 ERU  CONST_02  HNA  N    C1   C2    180.00   0.0  0
 ERU  Var_01    C12  C13  C14  C15     2.59   0.0  2
 ERU  Var_02    C19  C20  C21  C22  -179.83  30.0  1
 ERU  Var_03    C18  C19  C20  C21   179.79  30.0  3
 ERU  Var_04    C17  C18  C19  C20  -178.43  30.0  1
 ERU  Var_05    C16  C17  C18  C19   179.41  30.0  1
 ERU  Var_06    C15  C16  C17  C18  -177.15  30.0  3
 ERU  Var_07    C14  C15  C16  C17   175.80  30.0  1
 ERU  Var_08    C13  C14  C15  C16   129.97  30.0  1
 ERU  Var_09    C11  C12  C13  C14   112.34  30.0  3
 ERU  Var_10    C10  C11  C12  C13   175.24  30.0  2
 ERU  Var_11    C9   C10  C11  C12  -179.98  30.0  3
 ERU  Var_12    C8   C9   C10  C11   178.22  30.0  1
 ERU  Var_13    C7   C8   C9   C10  -179.29  30.0  3
 ERU  Var_14    C6   C7   C8   C9    178.44  30.0  1
 ERU  Var_15    C5   C6   C7   C8   -179.51  30.0  3
 ERU  Var_16    C4   C5   C6   C7    178.92  30.0  1
 ERU  Var_17    C3   C4   C5   C6   -179.67  30.0  3
 ERU  Var_18    C2   C3   C4   C5    179.40  30.0  1
 ERU  Var_19    C1   C2   C3   C4   -179.01  30.0  1
 ERU  Var_20    N    C1   C2   C3   -179.70  30.0  3
 ERU  Var_21    H22  C22  C21  C20  -179.65  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
 ERU  plan-1  C2   0.020
 ERU  plan-1  C1   0.020
 ERU  plan-1  O    0.020
 ERU  plan-1  N    0.020
 ERU  plan-1  HN   0.020
 ERU  plan-1  HNA  0.020
 ERU  plan-2  C15  0.020
 ERU  plan-2  C14  0.020
 ERU  plan-2  C13  0.020
 ERU  plan-2  C12  0.020
 ERU  plan-2  H14  0.020
 ERU  plan-2  H13  0.020

