# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 23:55:55 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  36  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 PERFECT
;

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  -0.606   6.2274  -1.3401   0.2902
 0W5  C2   C  C      0   0.390   6.1077  -0.3215  -0.4215
 0W5  C27  C  C1     0  -0.438   4.7762   0.3860  -0.4216
 0W5  C28  C  C1     0  -0.204   3.7219  -0.0045   0.3034
 0W5  C29  C  C1     0  -0.248   2.4375   0.6694   0.3022
 0W5  C30  C  C1     0  -0.208   1.3884   0.2762   1.0328
 0W5  C31  C  CH2    0  -0.484   0.0500   0.9356   1.0287
 0W5  C32  C  CH2    0  -0.415  -1.0560   0.0089   0.5169
 0W5  C33  C  CH2    0  -0.411  -2.4280   0.6704   0.5305
 0W5  C34  C  CH2    0  -0.420  -3.5329  -0.2229  -0.0218
 0W5  C35  C  CH2    0  -0.394  -4.8976   0.4566  -0.0017
 0W5  C36  C  CH1    0  -0.230  -6.0123  -0.3046  -0.7203
 0W5  C37  C  CH3    0  -0.658  -6.2664  -1.6763  -0.1031
 0W5  C38  C  CH3    0  -0.651  -7.2939   0.5229  -0.7324
 0W5  H28  H  H      0   0.220   4.6847   1.2640  -1.0571
 0W5  H29  H  H      0   0.235   3.8170  -0.8819   0.9377
 0W5  H30  H  H      0   0.236   2.3381   1.5431  -0.3384
 0W5  H31  H  H      0   0.239   1.4924  -0.6011   1.6684
 0W5  H32  H  HCH2   0   0.231  -0.2055   1.2523   2.0463
 0W5  H33  H  HCH2   0   0.229   0.0831   1.8412   0.4161
 0W5  H34  H  HCH2   0   0.217  -0.8116  -0.3114  -0.5006
 0W5  H35  H  HCH2   0   0.215  -1.0796  -0.8993   1.1284
 0W5  H36  H  HCH2   0   0.210  -2.6789   0.9707   1.5537
 0W5  H37  H  HCH2   0   0.209  -2.3887   1.5946  -0.0564
 0W5  H38  H  HCH2   0   0.206  -3.2830  -0.5099  -1.0496
 0W5  H39  H  HCH2   0   0.213  -3.5649  -1.1518   0.5557
 0W5  H40  H  HCH2   0   0.203  -5.1997   0.6375   1.0371
 0W5  H41  H  HCH2   0   0.210  -4.8010   1.4467  -0.4616
 0W5  H42  H  HCH1   0   0.208  -5.6965  -0.4543  -1.7602
 0W5  H43  H  HCH3   0   0.228  -5.3893  -2.3215  -0.1608
 0W5  H44  H  HCH3   0   0.210  -6.5412  -1.5841   0.9511
 0W5  H45  H  HCH3   0   0.223  -7.0830  -2.1904  -0.6137
 0W5  H46  H  HCH3   0   0.221  -7.1352   1.4967  -1.2003
 0W5  H47  H  HCH3   0   0.223  -8.0918   0.0175  -1.2791
 0W5  H48  H  HCH3   0   0.211  -7.6525   0.7011   0.2847
 0W5  OXT  O  OC    -1  -0.621   6.9889   0.1848  -1.1489

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  1.525  0.020  1.525
 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  1.492  0.020  1.492
 0W5  C29  C30  double  1.338  0.020  1.338
 0W5  C29  C28  single  1.450  0.020  1.450
 0W5  C27  C28  double  1.338  0.020  1.338
 0W5  C27  C2   single  1.508  0.020  1.508
 0W5  C2   O1   deloc   1.248  0.020  1.248
 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  deloc   1.250  0.020  1.250

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  115.62  3.000
 0W5  OXT  C2   O1   126.49  3.000
 0W5  C27  C2   O1   117.88  3.000
 0W5  H28  C27  C28  119.08  3.000
 0W5  H28  C27  C2   116.94  3.000
 0W5  C28  C27  C2   123.98  3.000
 0W5  H29  C28  C29  116.94  3.000
 0W5  H29  C28  C27  118.88  3.000
 0W5  C29  C28  C27  124.18  3.000
 0W5  H30  C29  C30  119.08  3.000
 0W5  H30  C29  C28  117.04  3.000
 0W5  C30  C29  C28  123.88  3.000
 0W5  H31  C30  C31  116.33  3.000
 0W5  H31  C30  C29  118.75  3.000
 0W5  C31  C30  C29  124.90  3.000
 0W5  H33  C31  H32  106.73  3.000
 0W5  H33  C31  C32  109.61  3.000
 0W5  H32  C31  C32  108.47  3.000
 0W5  H33  C31  C30  109.90  3.000
 0W5  H32  C31  C30  109.53  3.000
 0W5  C32  C31  C30  112.42  3.000
 0W5  H35  C32  H34  106.33  3.000
 0W5  H35  C32  C33  109.62  3.000
 0W5  H34  C32  C33  109.67  3.000
 0W5  H35  C32  C31  109.33  3.000
 0W5  H34  C32  C31  109.06  3.000
 0W5  C33  C32  C31  112.63  3.000
 0W5  H37  C33  H36  106.10  3.000
 0W5  H37  C33  C34  109.04  3.000
 0W5  H36  C33  C34  109.45  3.000
 0W5  H37  C33  C32  109.23  3.000
 0W5  H36  C33  C32  109.49  3.000
 0W5  C34  C33  C32  113.27  3.000
 0W5  H39  C34  H38  106.22  3.000
 0W5  H39  C34  C35  110.19  3.000
 0W5  H38  C34  C35  109.46  3.000
 0W5  H39  C34  C33  109.11  3.000
 0W5  H38  C34  C33  109.14  3.000
 0W5  C35  C34  C33  112.51  3.000
 0W5  H41  C35  H40  105.82  3.000
 0W5  H41  C35  C36  108.47  3.000
 0W5  H40  C35  C36  109.05  3.000
 0W5  H41  C35  C34  108.55  3.000
 0W5  H40  C35  C34  109.42  3.000
 0W5  C36  C35  C34  115.12  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  107.67  3.000
 0W5  C37  C36  C35  112.27  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  107.65  3.000
 0W5  H45  C37  C36  111.02  3.000
 0W5  H44  C37  C36  110.86  3.000
 0W5  H43  C37  C36  112.13  3.000
 0W5  H48  C38  H47  107.57  3.000
 0W5  H48  C38  H46  107.52  3.000
 0W5  H47  C38  H46  107.73  3.000
 0W5  H48  C38  C36  110.89  3.000
 0W5  H47  C38  C36  111.52  3.000
 0W5  H46  C38  C36  111.41  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  Var_01  C29  C28  C27  C2   -179.73   0.0  2
 0W5  Var_02  C31  C30  C29  C28  -178.73   0.0  2
 0W5  Var_03  C28  C27  C2   O1      0.66  30.0  2
 0W5  Var_04  C30  C29  C28  C27  -179.78  30.0  1
 0W5  Var_05  C32  C31  C30  C29   116.97  30.0  1
 0W5  Var_06  C33  C32  C31  C30   179.14  30.0  3
 0W5  Var_07  C34  C33  C32  C31   177.99  30.0  1
 0W5  Var_08  C35  C34  C33  C32  -179.93  30.0  1
 0W5  Var_09  C36  C35  C34  C33   171.75  30.0  1
 0W5  Var_10  C38  C36  C35  C34  -175.34  30.0  2
 0W5  Var_11  H46  C38  C36  C35    57.07  30.0  3
 0W5  Var_12  H43  C37  C36  C35   -61.45  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-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

