# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 10:56:44 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: (3R,7E,10E)-3-hydroxy-4-oxododeca-7,10-dienamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C\C\C=C\CCC(=O)[C@H](O)CC(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
 1XG  1XG  (3R,7E,10E)-3-hydroxy-4-oxododeca-7,10-dienamide  ligand  35  16  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1XG
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
 1XG  C1   C  C     0   0.531   4.2495   1.4728   0.2044
 1XG  N1   N  NH2   0  -0.797   5.4791   1.2380   0.6772
 1XG  O1   O  O     0  -0.395   1.6053  -2.2372  -0.2442
 1XG  C2   C  CH2   0  -0.610   3.1922   0.4663   0.6151
 1XG  O2   O  O     0  -0.496   3.9726   2.4324  -0.5009
 1XG  C3   C  CH1   0  -0.046   2.4636  -0.0605  -0.6265
 1XG  O3   O  OH1   0  -0.655   3.3519  -0.6358  -1.5398
 1XG  C4   C  C     0   0.370   1.3902  -1.0485  -0.1851
 1XG  C5   C  CH2   0  -0.570   0.0963  -0.4678   0.3053
 1XG  C6   C  CH2   0  -0.484  -0.8783  -1.4828   0.8941
 1XG  C7   C  C1    0  -0.212  -2.1325  -0.8114   1.3583
 1XG  C8   C  C1    0  -0.203  -3.3273  -0.9669   0.7969
 1XG  C9   C  CH2   0  -0.555  -4.5734  -0.2448   1.2198
 1XG  C10  C  C1    0  -0.193  -4.9927   0.7553   0.1813
 1XG  C11  C  C1    0  -0.227  -6.1269   0.7079  -0.5110
 1XG  C12  C  CH3   0  -0.708  -6.5323   1.6946  -1.5570
 1XG  H1   H  HNH2  0   0.409   5.6886   0.4320   1.2395
 1XG  H2   H  HNH2  0   0.402   6.2388   1.8628   0.4595
 1XG  H3   H  HCH2  0   0.271   3.6221  -0.3643   1.1805
 1XG  H4   H  HCH2  0   0.285   2.4922   0.9775   1.2812
 1XG  H5   H  HCH1  0   0.267   1.9818   0.7833  -1.1286
 1XG  H6   H  HOH1  0   0.446   3.5902  -1.5154  -1.2224
 1XG  H7   H  HCH2  0   0.274   0.3102   0.3312   1.0229
 1XG  H8   H  HCH2  0   0.287  -0.3615   0.0452  -0.5486
 1XG  H9   H  HCH2  0   0.244  -1.1138  -2.2457   0.1498
 1XG  H10  H  HCH2  0   0.243  -0.4005  -1.9956   1.7337
 1XG  H11  H  H     0   0.234  -2.0306  -0.1305   2.2012
 1XG  H12  H  H     0   0.236  -3.4296  -1.6356  -0.0554
 1XG  H13  H  HCH2  0   0.243  -5.3837  -0.9613   1.3846
 1XG  H14  H  HCH2  0   0.244  -4.3937   0.2631   2.1723
 1XG  H15  H  H     0   0.231  -4.2850   1.5589  -0.0108
 1XG  H16  H  H     0   0.230  -6.8243  -0.1041  -0.3174
 1XG  H17  H  HCH3  0   0.235  -7.4849   2.1672  -1.3082
 1XG  H18  H  HCH3  0   0.233  -5.7871   2.4807  -1.6811
 1XG  H19  H  HCH3  0   0.236  -6.6715   1.2069  -2.5245

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
 1XG  O2   C1   double  1.223  0.020  1.223
 1XG  N1   C1   single  1.338  0.020  1.338
 1XG  C1   C2   single  1.516  0.020  1.516
 1XG  C2   C3   single  1.533  0.020  1.533
 1XG  O3   C3   single  1.398  0.020  1.398
 1XG  C3   C4   single  1.524  0.020  1.524
 1XG  C4   C5   single  1.501  0.020  1.501
 1XG  C4   O1   double  1.210  0.020  1.210
 1XG  C5   C6   single  1.525  0.020  1.525
 1XG  C6   C7   single  1.496  0.020  1.496
 1XG  C8   C7   double  1.329  0.020  1.329
 1XG  C8   C9   single  1.501  0.020  1.501
 1XG  C9   C10  single  1.501  0.020  1.501
 1XG  C10  C11  double  1.330  0.020  1.330
 1XG  C11  C12  single  1.494  0.020  1.494
 1XG  N1   H1   single  0.860  0.020  1.020
 1XG  N1   H2   single  0.860  0.020  1.020
 1XG  C2   H3   single  0.970  0.020  1.090
 1XG  C2   H4   single  0.970  0.020  1.090
 1XG  C3   H5   single  0.970  0.020  1.090
 1XG  O3   H6   single  0.850  0.020  0.980
 1XG  C5   H7   single  0.970  0.020  1.090
 1XG  C5   H8   single  0.970  0.020  1.090
 1XG  C6   H9   single  0.970  0.020  1.090
 1XG  C6   H10  single  0.970  0.020  1.090
 1XG  C7   H11  single  0.930  0.020  1.080
 1XG  C8   H12  single  0.930  0.020  1.080
 1XG  C9   H13  single  0.970  0.020  1.090
 1XG  C9   H14  single  0.970  0.020  1.090
 1XG  C10  H15  single  0.930  0.020  1.080
 1XG  C11  H16  single  0.930  0.020  1.080
 1XG  C12  H17  single  0.970  0.020  1.090
 1XG  C12  H18  single  0.970  0.020  1.090
 1XG  C12  H19  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
 1XG  O2   C1   C2   121.28  3.000
 1XG  C2   C1   N1   115.38  3.000
 1XG  O2   C1   N1   123.34  3.000
 1XG  H2   N1   H1   117.46  3.000
 1XG  H2   N1   C1   120.53  3.000
 1XG  H1   N1   C1   122.01  3.000
 1XG  H4   C2   H3   106.99  3.000
 1XG  H4   C2   C3   110.47  3.000
 1XG  H3   C2   C3   110.17  3.000
 1XG  H4   C2   C1   107.52  3.000
 1XG  H3   C2   C1   111.73  3.000
 1XG  C3   C2   C1   109.89  3.000
 1XG  H5   C3   C4   108.83  3.000
 1XG  H5   C3   O3   107.30  3.000
 1XG  C4   C3   O3   111.72  3.000
 1XG  H5   C3   C2   108.42  3.000
 1XG  C4   C3   C2   108.84  3.000
 1XG  O3   C3   C2   111.63  3.000
 1XG  H6   O3   C3   108.49  3.000
 1XG  C5   C4   C3   116.81  3.000
 1XG  C5   C4   O1   123.35  3.000
 1XG  C3   C4   O1   119.84  3.000
 1XG  H8   C5   H7   104.51  3.000
 1XG  H8   C5   C6   110.20  3.000
 1XG  H7   C5   C6   110.94  3.000
 1XG  H8   C5   C4   106.65  3.000
 1XG  H7   C5   C4   109.15  3.000
 1XG  C6   C5   C4   114.81  3.000
 1XG  H10  C6   H9   106.86  3.000
 1XG  H10  C6   C7   109.79  3.000
 1XG  H9   C6   C7   110.14  3.000
 1XG  H10  C6   C5   109.22  3.000
 1XG  H9   C6   C5   109.85  3.000
 1XG  C7   C6   C5   110.90  3.000
 1XG  H11  C7   C8   118.98  3.000
 1XG  H11  C7   C6   116.26  3.000
 1XG  C8   C7   C6   124.74  3.000
 1XG  H12  C8   C9   116.00  3.000
 1XG  H12  C8   C7   119.16  3.000
 1XG  C9   C8   C7   124.81  3.000
 1XG  H14  C9   H13  107.12  3.000
 1XG  H14  C9   C10  109.80  3.000
 1XG  H13  C9   C10  109.48  3.000
 1XG  H14  C9   C8   109.40  3.000
 1XG  H13  C9   C8   110.01  3.000
 1XG  C10  C9   C8   110.94  3.000
 1XG  H15  C10  C11  119.29  3.000
 1XG  H15  C10  C9   115.63  3.000
 1XG  C11  C10  C9   125.07  3.000
 1XG  H16  C11  C12  116.33  3.000
 1XG  H16  C11  C10  118.74  3.000
 1XG  C12  C11  C10  124.93  3.000
 1XG  H19  C12  H18  107.96  3.000
 1XG  H19  C12  H17  106.49  3.000
 1XG  H18  C12  H17  108.06  3.000
 1XG  H19  C12  C11  111.09  3.000
 1XG  H18  C12  C11  111.74  3.000
 1XG  H17  C12  C11  111.28  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
 1XG  CONST_01  H1   N1   C1   C2      0.00   0.0  0
 1XG  CONST_02  H2   N1   C1   C2    180.00   0.0  0
 1XG  Var_01    C9   C8   C7   C6   -176.94   0.0  2
 1XG  Var_02    C12  C11  C10  C9   -179.11   0.0  2
 1XG  Var_03    C3   C2   C1   N1   -127.47  30.0  3
 1XG  Var_04    C6   C5   C4   O1      7.33  30.0  3
 1XG  Var_05    C7   C6   C5   C4    179.81  30.0  3
 1XG  Var_06    C8   C7   C6   C5    111.86  30.0  3
 1XG  Var_07    C10  C9   C8   C7    109.91  30.0  3
 1XG  Var_08    C11  C10  C9   C8    116.32  30.0  3
 1XG  Var_09    H17  C12  C11  C10  -121.76  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
 1XG  chir_01  C3  C2  O3  C4  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
 1XG  plan-1  C1   0.020
 1XG  plan-1  N1   0.020
 1XG  plan-1  C2   0.020
 1XG  plan-1  O2   0.020
 1XG  plan-1  H1   0.020
 1XG  plan-1  H2   0.020
 1XG  plan-2  O1   0.020
 1XG  plan-2  C3   0.020
 1XG  plan-2  C4   0.020
 1XG  plan-2  C5   0.020
 1XG  plan-3  C6   0.020
 1XG  plan-3  C7   0.020
 1XG  plan-3  C8   0.020
 1XG  plan-3  C9   0.020
 1XG  plan-3  H11  0.020
 1XG  plan-3  H12  0.020
 1XG  plan-4  C9   0.020
 1XG  plan-4  C10  0.020
 1XG  plan-4  C11  0.020
 1XG  plan-4  C12  0.020
 1XG  plan-4  H15  0.020
 1XG  plan-4  H16  0.020

