# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 19:53:30 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: (2E,4E)-11-methyldodeca-2,4-dienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCCCC/C=C/C=C/C(O)=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
 0W5  0W5  '(2E,4E)-11-methyldodeca-2,4-dienoic acid'  ligand  37  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0W5
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
 0W5  O1   O  O     0  -0.458   6.2219  -1.3729   0.3157
 0W5  C2   C  C     0   0.525   6.0202  -0.3845  -0.3548
 0W5  C27  C  C1    0  -0.422   4.7615   0.3656  -0.4102
 0W5  C28  C  C1    0  -0.166   3.6966  -0.0070   0.3156
 0W5  C29  C  C1    0  -0.253   2.4303   0.6853   0.2998
 0W5  C30  C  C1    0  -0.183   1.3832   0.2929   1.0366
 0W5  C31  C  CH2   0  -0.491   0.0493   0.9540   1.0375
 0W5  C32  C  CH2   0  -0.418  -1.0567   0.0228   0.5325
 0W5  C33  C  CH2   0  -0.411  -2.4282   0.6846   0.5546
 0W5  C34  C  CH2   0  -0.421  -3.5336  -0.2050  -0.0026
 0W5  C35  C  CH2   0  -0.394  -4.8978   0.4752   0.0249
 0W5  C36  C  CH1   0  -0.230  -6.0141  -0.2811  -0.6967
 0W5  C37  C  CH3   0  -0.658  -6.2697  -1.6557  -0.0864
 0W5  C38  C  CH3   0  -0.651  -7.2945   0.5482  -0.7041
 0W5  H28  H  H     0   0.274   4.7137   1.2320  -1.0595
 0W5  H29  H  H     0   0.270   3.7718  -0.8793   0.9586
 0W5  H30  H  H     0   0.254   2.3405   1.5560  -0.3439
 0W5  H31  H  H     0   0.257   1.4898  -0.5840   1.6715
 0W5  H32  H  HCH2  0   0.242  -0.1963   1.2668   2.0583
 0W5  H33  H  HCH2  0   0.237   0.0798   1.8591   0.4252
 0W5  H34  H  HCH2  0   0.221  -0.8186  -0.2957  -0.4869
 0W5  H35  H  HCH2  0   0.220  -1.0749  -0.8850   1.1441
 0W5  H36  H  HCH2  0   0.212  -2.6769   0.9768   1.5807
 0W5  H37  H  HCH2  0   0.210  -2.3897   1.6130  -0.0254
 0W5  H38  H  HCH2  0   0.207  -3.2853  -0.4839  -1.0329
 0W5  H39  H  HCH2  0   0.214  -3.5652  -1.1382   0.5681
 0W5  H40  H  HCH2  0   0.203  -5.1977   0.6490   1.0657
 0W5  H41  H  HCH2  0   0.211  -4.8020   1.4681  -0.4288
 0W5  H42  H  HCH1  0   0.208  -5.6987  -0.4257  -1.7375
 0W5  H43  H  HCH3  0   0.228  -5.3936  -2.3018  -0.1478
 0W5  H44  H  HCH3  0   0.210  -6.5438  -1.5679   0.9684
 0W5  H45  H  HCH3  0   0.224  -7.0875  -2.1661  -0.5988
 0W5  H46  H  HCH3  0   0.221  -7.1345   1.5243  -1.1668
 0W5  H47  H  HCH3  0   0.223  -8.0930   0.0473  -1.2537
 0W5  H48  H  HCH3  0   0.211  -7.6528   0.7211   0.3140
 0W5  OXT  O  OH1   0  -0.605   6.9475   0.1530  -1.1455
 0W5  HXT  H  HOH1  0   0.479   7.7658  -0.3615  -1.0884

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
 0W5  C38  C36  single  1.526  0.020  1.526
 0W5  C37  C36  single  1.526  0.020  1.526
 0W5  C36  C35  single  1.529  0.020  1.529
 0W5  C35  C34  single  1.525  0.020  1.525
 0W5  C34  C33  single  1.524  0.020  1.524
 0W5  C33  C32  single  1.523  0.020  1.523
 0W5  C31  C32  single  1.531  0.020  1.531
 0W5  C31  C30  single  1.489  0.020  1.489
 0W5  C29  C30  double  1.339  0.020  1.339
 0W5  C29  C28  single  1.443  0.020  1.443
 0W5  C27  C28  double  1.342  0.020  1.342
 0W5  C27  C2   single  1.466  0.020  1.466
 0W5  C2   O1   double  1.211  0.020  1.211
 0W5  C27  H28  single  0.930  0.020  1.080
 0W5  C28  H29  single  0.930  0.020  1.080
 0W5  C29  H30  single  0.930  0.020  1.080
 0W5  C30  H31  single  0.930  0.020  1.080
 0W5  C31  H32  single  0.970  0.020  1.090
 0W5  C31  H33  single  0.970  0.020  1.090
 0W5  C32  H34  single  0.970  0.020  1.090
 0W5  C32  H35  single  0.970  0.020  1.090
 0W5  C33  H36  single  0.970  0.020  1.090
 0W5  C33  H37  single  0.970  0.020  1.090
 0W5  C34  H38  single  0.970  0.020  1.090
 0W5  C34  H39  single  0.970  0.020  1.090
 0W5  C35  H40  single  0.970  0.020  1.090
 0W5  C35  H41  single  0.970  0.020  1.090
 0W5  C36  H42  single  0.970  0.020  1.090
 0W5  C37  H43  single  0.970  0.020  1.090
 0W5  C37  H44  single  0.970  0.020  1.090
 0W5  C37  H45  single  0.970  0.020  1.090
 0W5  C38  H46  single  0.970  0.020  1.090
 0W5  C38  H47  single  0.970  0.020  1.090
 0W5  C38  H48  single  0.970  0.020  1.090
 0W5  C2   OXT  single  1.332  0.020  1.332
 0W5  OXT  HXT  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
 0W5  OXT  C2   C27  111.64  3.000
 0W5  OXT  C2   O1   122.82  3.000
 0W5  C27  C2   O1   125.54  3.000
 0W5  H28  C27  C28  120.74  3.000
 0W5  H28  C27  C2   118.00  3.000
 0W5  C28  C27  C2   121.26  3.000
 0W5  H29  C28  C29  116.90  3.000
 0W5  H29  C28  C27  119.23  3.000
 0W5  C29  C28  C27  123.87  3.000
 0W5  H30  C29  C30  119.75  3.000
 0W5  H30  C29  C28  117.61  3.000
 0W5  C30  C29  C28  122.64  3.000
 0W5  H31  C30  C31  116.44  3.000
 0W5  H31  C30  C29  118.74  3.000
 0W5  C31  C30  C29  124.80  3.000
 0W5  H33  C31  H32  106.97  3.000
 0W5  H33  C31  C32  109.81  3.000
 0W5  H32  C31  C32  108.60  3.000
 0W5  H33  C31  C30  110.02  3.000
 0W5  H32  C31  C30  109.16  3.000
 0W5  C32  C31  C30  112.14  3.000
 0W5  H35  C32  H34  106.42  3.000
 0W5  H35  C32  C33  109.71  3.000
 0W5  H34  C32  C33  109.63  3.000
 0W5  H35  C32  C31  109.39  3.000
 0W5  H34  C32  C31  109.09  3.000
 0W5  C33  C32  C31  112.42  3.000
 0W5  H37  C33  H36  106.13  3.000
 0W5  H37  C33  C34  109.07  3.000
 0W5  H36  C33  C34  109.48  3.000
 0W5  H37  C33  C32  109.20  3.000
 0W5  H36  C33  C32  109.50  3.000
 0W5  C34  C33  C32  113.21  3.000
 0W5  H39  C34  H38  106.25  3.000
 0W5  H39  C34  C35  110.20  3.000
 0W5  H38  C34  C35  109.47  3.000
 0W5  H39  C34  C33  109.15  3.000
 0W5  H38  C34  C33  109.14  3.000
 0W5  C35  C34  C33  112.45  3.000
 0W5  H41  C35  H40  105.86  3.000
 0W5  H41  C35  C36  108.46  3.000
 0W5  H40  C35  C36  109.06  3.000
 0W5  H41  C35  C34  108.57  3.000
 0W5  H40  C35  C34  109.41  3.000
 0W5  C36  C35  C34  115.08  3.000
 0W5  H42  C36  C38  107.96  3.000
 0W5  H42  C36  C37  107.99  3.000
 0W5  C38  C36  C37  110.55  3.000
 0W5  H42  C36  C35  107.64  3.000
 0W5  C37  C36  C35  112.28  3.000
 0W5  C38  C36  C35  110.25  3.000
 0W5  H45  C37  H44  107.62  3.000
 0W5  H45  C37  H43  107.36  3.000
 0W5  H44  C37  H43  107.66  3.000
 0W5  H45  C37  C36  111.04  3.000
 0W5  H44  C37  C36  110.83  3.000
 0W5  H43  C37  C36  112.13  3.000
 0W5  H48  C38  H47  107.57  3.000
 0W5  H48  C38  H46  107.54  3.000
 0W5  H47  C38  H46  107.70  3.000
 0W5  H48  C38  C36  110.89  3.000
 0W5  H47  C38  C36  111.54  3.000
 0W5  H46  C38  C36  111.41  3.000
 0W5  HXT  OXT  C2   109.81  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
 0W5  CONST_01  HXT  OXT  C2   O1      0.00   0.0  0
 0W5  Var_01    C29  C28  C27  C2   -179.72   0.0  2
 0W5  Var_02    C31  C30  C29  C28  -178.75   0.0  2
 0W5  Var_03    C28  C27  C2   O1      0.20  30.0  2
 0W5  Var_04    C30  C29  C28  C27  -179.89  30.0  1
 0W5  Var_05    C32  C31  C30  C29   117.09  30.0  1
 0W5  Var_06    C33  C32  C31  C30   178.96  30.0  3
 0W5  Var_07    C34  C33  C32  C31   177.44  30.0  1
 0W5  Var_08    C35  C34  C33  C32  -179.87  30.0  1
 0W5  Var_09    C36  C35  C34  C33   171.79  30.0  1
 0W5  Var_10    C38  C36  C35  C34  -175.20  30.0  1
 0W5  Var_11    H46  C38  C36  C35    57.03  30.0  3
 0W5  Var_12    H43  C37  C36  C35   -61.44  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
 0W5  plan-1  O1   0.020
 0W5  plan-1  C2   0.020
 0W5  plan-1  C27  0.020
 0W5  plan-1  OXT  0.020
 0W5  plan-1  HXT  0.020
 0W5  plan-2  C28  0.020
 0W5  plan-2  C29  0.020
 0W5  plan-2  C30  0.020
 0W5  plan-2  C31  0.020
 0W5  plan-2  H30  0.020
 0W5  plan-2  H31  0.020
 0W5  plan-3  C2   0.020
 0W5  plan-3  C27  0.020
 0W5  plan-3  C28  0.020
 0W5  plan-3  C29  0.020
 0W5  plan-3  H28  0.020
 0W5  plan-3  H29  0.020

