# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 23:07:46 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: (8Z,11Z,14Z)-icosa-8,11,14-trienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC\C=C/C/C=C\C\C=C/CCCCCCC(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
 LAX  LAX  '(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid'  ligand  55  22  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LAX
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
 LAX  C1    C  C      0   0.409   0.6088  -0.6941    9.3960
 LAX  O1    O  O      0  -0.610   0.0550  -1.8105    9.3573
 LAX  O2    O  OC    -1  -0.635   1.2627  -0.2291   10.3545
 LAX  C2    C  CH2    0  -0.580   0.4983   0.2115    8.1569
 LAX  C3    C  CH2    0  -0.402  -0.3751  -0.2983    7.0220
 LAX  C4    C  CH2    0  -0.409  -0.4125   0.6633    5.8399
 LAX  C5    C  CH2    0  -0.411  -1.3135   0.2001    4.7020
 LAX  C6    C  CH2    0  -0.411  -1.2894   1.1478    3.5095
 LAX  C7    C  CH2    0  -0.490  -2.2380   0.7317    2.3836
 LAX  C8    C  C1     0  -0.213  -2.1656   1.6783    1.2270
 LAX  C9    C  C1     0  -0.206  -1.7622   1.4194   -0.0160
 LAX  C10   C  CH2    0  -0.574  -1.3291   0.0960   -0.5806
 LAX  C11   C  C1     0  -0.207  -2.1833  -0.2819   -1.7559
 LAX  C12   C  C1     0  -0.204  -1.8044  -0.4198   -3.0256
 LAX  C13   C  CH2    0  -0.575  -0.4207  -0.2810   -3.5919
 LAX  C14   C  C1     0  -0.204   0.0415  -1.5832   -4.1817
 LAX  C15   C  C1     0  -0.215   0.3221  -1.8352   -5.4596
 LAX  C16   C  CH2    0  -0.490   0.2929  -0.8706   -6.6038
 LAX  C17   C  CH2    0  -0.411   1.6994  -0.5596   -7.1206
 LAX  C18   C  CH2    0  -0.407   1.7040   0.4158   -8.2906
 LAX  C19   C  CH2    0  -0.420   3.1054   0.7315   -8.7997
 LAX  C20   C  CH3    0  -0.662   3.1092   1.7336   -9.9458
 LAX  H21   H  HCH2   0   0.217   1.5127   0.3963    7.7820
 LAX  H22   H  HCH2   0   0.213   0.1386   1.1945    8.4832
 LAX  H31   H  HCH2   0   0.199  -1.3941  -0.4643    7.3851
 LAX  H32   H  HCH2   0   0.200  -0.0143  -1.2736    6.6825
 LAX  H41   H  HCH2   0   0.202   0.6048   0.8088    5.4585
 LAX  H42   H  HCH2   0   0.202  -0.7469   1.6492    6.1833
 LAX  H51   H  HCH2   0   0.207  -2.3409   0.0996    5.0696
 LAX  H52   H  HCH2   0   0.207  -1.0083  -0.8005    4.3761
 LAX  H61   H  HCH2   0   0.215  -0.2704   1.2090    3.1141
 LAX  H62   H  HCH2   0   0.212  -1.5475   2.1587    3.8433
 LAX  H71   H  HCH2   0   0.229  -3.2614   0.7155    2.7747
 LAX  H72   H  HCH2   0   0.229  -2.0117  -0.2908    2.0725
 LAX  H8    H  H      0   0.230  -2.4467   2.7035    1.4557
 LAX  H9    H  H      0   0.235  -1.7459   2.2421   -0.7255
 LAX  H101  H  HCH2   0   0.252  -1.3945  -0.6861    0.1793
 LAX  H102  H  HCH2   0   0.250  -0.2769   0.1544   -0.8697
 LAX  H11   H  H      0   0.238  -3.2349  -0.4305   -1.5265
 LAX  H12   H  H      0   0.237  -2.5675  -0.6847   -3.7527
 LAX  H131  H  HCH2   0   0.251   0.2849   0.0342   -2.8195
 LAX  H132  H  HCH2   0   0.252  -0.4180   0.5062   -4.3494
 LAX  H14   H  H      0   0.235   0.1335  -2.3983   -3.4694
 LAX  H15   H  H      0   0.231   0.6435  -2.8424   -5.7123
 LAX  H161  H  HCH2   0   0.229  -0.2037   0.0602   -6.3201
 LAX  H162  H  HCH2   0   0.230  -0.2980  -1.2979   -7.4210
 LAX  H171  H  HCH2   0   0.214   2.1923  -1.4911   -7.4184
 LAX  H172  H  HCH2   0   0.215   2.2955  -0.1475   -6.3000
 LAX  H181  H  HCH2   0   0.208   1.2105   1.3457   -7.9870
 LAX  H182  H  HCH2   0   0.208   1.1031   0.0071   -9.1107
 LAX  H191  H  HCH2   0   0.211   3.5906  -0.1950   -9.1221
 LAX  H192  H  HCH2   0   0.211   3.7105   1.1180   -7.9735
 LAX  H201  H  HCH3   0   0.226   4.1222   1.9452  -10.2901
 LAX  H202  H  HCH3   0   0.216   2.5432   1.3587  -10.8007
 LAX  H203  H  HCH3   0   0.216   2.6581   2.6805   -9.6439

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
 LAX  C1   O1    deloc   1.247  0.020  1.247
 LAX  C1   O2    deloc   1.250  0.020  1.250
 LAX  C1   C2    single  1.539  0.020  1.539
 LAX  C2   C3    single  1.520  0.020  1.520
 LAX  C2   H21   single  0.970  0.020  1.090
 LAX  C2   H22   single  0.970  0.020  1.090
 LAX  C3   C4    single  1.524  0.020  1.524
 LAX  C3   H31   single  0.970  0.020  1.090
 LAX  C3   H32   single  0.970  0.020  1.090
 LAX  C4   C5    single  1.524  0.020  1.524
 LAX  C4   H41   single  0.970  0.020  1.090
 LAX  C4   H42   single  0.970  0.020  1.090
 LAX  C5   C6    single  1.523  0.020  1.523
 LAX  C5   H51   single  0.970  0.020  1.090
 LAX  C5   H52   single  0.970  0.020  1.090
 LAX  C6   C7    single  1.530  0.020  1.530
 LAX  C6   H61   single  0.970  0.020  1.090
 LAX  C6   H62   single  0.970  0.020  1.090
 LAX  C7   C8    single  1.496  0.020  1.496
 LAX  C7   H71   single  0.970  0.020  1.090
 LAX  C7   H72   single  0.970  0.020  1.090
 LAX  C8   C9    double  1.332  0.020  1.332
 LAX  C8   H8    single  0.930  0.020  1.080
 LAX  C9   C10   single  1.503  0.020  1.503
 LAX  C9   H9    single  0.930  0.020  1.080
 LAX  C10  C11   single  1.501  0.020  1.501
 LAX  C10  H101  single  0.970  0.020  1.090
 LAX  C10  H102  single  0.970  0.020  1.090
 LAX  C11  C12   double  1.332  0.020  1.332
 LAX  C11  H11   single  0.930  0.020  1.080
 LAX  C12  C13   single  1.501  0.020  1.501
 LAX  C12  H12   single  0.930  0.020  1.080
 LAX  C13  C14   single  1.502  0.020  1.502
 LAX  C13  H131  single  0.970  0.020  1.090
 LAX  C13  H132  single  0.970  0.020  1.090
 LAX  C14  C15   double  1.332  0.020  1.332
 LAX  C14  H14   single  0.930  0.020  1.080
 LAX  C15  C16   single  1.497  0.020  1.497
 LAX  C15  H15   single  0.930  0.020  1.080
 LAX  C16  C17   single  1.530  0.020  1.530
 LAX  C16  H161  single  0.970  0.020  1.090
 LAX  C16  H162  single  0.970  0.020  1.090
 LAX  C17  C18   single  1.523  0.020  1.523
 LAX  C17  H171  single  0.970  0.020  1.090
 LAX  C17  H172  single  0.970  0.020  1.090
 LAX  C18  C19   single  1.524  0.020  1.524
 LAX  C18  H181  single  0.970  0.020  1.090
 LAX  C18  H182  single  0.970  0.020  1.090
 LAX  C19  C20   single  1.522  0.020  1.522
 LAX  C19  H191  single  0.970  0.020  1.090
 LAX  C19  H192  single  0.970  0.020  1.090
 LAX  C20  H201  single  0.970  0.020  1.090
 LAX  C20  H202  single  0.970  0.020  1.090
 LAX  C20  H203  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
 LAX  C2    C1   O2    115.86  3.000
 LAX  C2    C1   O1    118.04  3.000
 LAX  O2    C1   O1    126.10  3.000
 LAX  H22   C2   H21   104.71  3.000
 LAX  H22   C2   C3    109.53  3.000
 LAX  H21   C2   C3    109.43  3.000
 LAX  H22   C2   C1    108.16  3.000
 LAX  H21   C2   C1    107.93  3.000
 LAX  C3    C2   C1    116.43  3.000
 LAX  H32   C3   H31   105.95  3.000
 LAX  H32   C3   C4    109.26  3.000
 LAX  H31   C3   C4    109.28  3.000
 LAX  H32   C3   C2    109.95  3.000
 LAX  H31   C3   C2    109.76  3.000
 LAX  C4    C3   C2    112.43  3.000
 LAX  H42   C4   H41   105.82  3.000
 LAX  H42   C4   C5    109.08  3.000
 LAX  H41   C4   C5    109.22  3.000
 LAX  H42   C4   C3    109.39  3.000
 LAX  H41   C4   C3    109.32  3.000
 LAX  C5    C4   C3    113.70  3.000
 LAX  H52   C5   H51   106.09  3.000
 LAX  H52   C5   C6    109.33  3.000
 LAX  H51   C5   C6    109.54  3.000
 LAX  H52   C5   C4    109.57  3.000
 LAX  H51   C5   C4    109.37  3.000
 LAX  C6    C5   C4    112.72  3.000
 LAX  H62   C6   H61   106.12  3.000
 LAX  H62   C6   C7    109.22  3.000
 LAX  H61   C6   C7    109.06  3.000
 LAX  H62   C6   C5    109.38  3.000
 LAX  H61   C6   C5    109.40  3.000
 LAX  C7    C6   C5    113.39  3.000
 LAX  H72   C7   H71   106.34  3.000
 LAX  H72   C7   C8    111.22  3.000
 LAX  H71   C7   C8    109.29  3.000
 LAX  H72   C7   C6    109.62  3.000
 LAX  H71   C7   C6    108.69  3.000
 LAX  C8    C7   C6    111.52  3.000
 LAX  H8    C8   C9    117.24  3.000
 LAX  H8    C8   C7    114.92  3.000
 LAX  C9    C8   C7    127.80  3.000
 LAX  H9    C9   C10   114.66  3.000
 LAX  H9    C9   C8    117.82  3.000
 LAX  C10   C9   C8    127.52  3.000
 LAX  H102  C10  H101  106.26  3.000
 LAX  H102  C10  C11   110.74  3.000
 LAX  H101  C10  C11   109.28  3.000
 LAX  H102  C10  C9    109.26  3.000
 LAX  H101  C10  C9    110.61  3.000
 LAX  C11   C10  C9    110.60  3.000
 LAX  H11   C11  C12   117.54  3.000
 LAX  H11   C11  C10   114.82  3.000
 LAX  C12   C11  C10   127.62  3.000
 LAX  H12   C12  C13   114.66  3.000
 LAX  H12   C12  C11   117.59  3.000
 LAX  C13   C12  C11   127.73  3.000
 LAX  H132  C13  H131  106.30  3.000
 LAX  H132  C13  C14   110.58  3.000
 LAX  H131  C13  C14   109.20  3.000
 LAX  H132  C13  C12   109.29  3.000
 LAX  H131  C13  C12   110.81  3.000
 LAX  C14   C13  C12   110.58  3.000
 LAX  H14   C14  C15   117.98  3.000
 LAX  H14   C14  C13   114.77  3.000
 LAX  C15   C14  C13   127.25  3.000
 LAX  H15   C15  C16   115.16  3.000
 LAX  H15   C15  C14   117.42  3.000
 LAX  C16   C15  C14   127.38  3.000
 LAX  H162  C16  H161  106.32  3.000
 LAX  H162  C16  C17   108.86  3.000
 LAX  H161  C16  C17   109.41  3.000
 LAX  H162  C16  C15   109.23  3.000
 LAX  H161  C16  C15   111.07  3.000
 LAX  C17   C16  C15   111.78  3.000
 LAX  H172  C17  H171  106.20  3.000
 LAX  H172  C17  C18   109.46  3.000
 LAX  H171  C17  C18   109.54  3.000
 LAX  H172  C17  C16   108.89  3.000
 LAX  H171  C17  C16   109.43  3.000
 LAX  C18   C17  C16   113.09  3.000
 LAX  H182  C18  H181  106.08  3.000
 LAX  H182  C18  C19   109.36  3.000
 LAX  H181  C18  C19   109.33  3.000
 LAX  H182  C18  C17   109.53  3.000
 LAX  H181  C18  C17   109.23  3.000
 LAX  C19   C18  C17   113.08  3.000
 LAX  H192  C19  H191  106.03  3.000
 LAX  H192  C19  C20   109.54  3.000
 LAX  H191  C19  C20   109.53  3.000
 LAX  H192  C19  C18   109.23  3.000
 LAX  H191  C19  C18   109.32  3.000
 LAX  C20   C19  C18   112.96  3.000
 LAX  H203  C20  H202  107.48  3.000
 LAX  H203  C20  H201  107.62  3.000
 LAX  H202  C20  H201  107.52  3.000
 LAX  H203  C20  C19   111.21  3.000
 LAX  H202  C20  C19   111.24  3.000
 LAX  H201  C20  C19   111.58  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
 LAX  Var_01  C10   C9   C8   C7      2.61   0.0  2
 LAX  Var_02  C13   C12  C11  C10     2.43   0.0  2
 LAX  Var_03  C16   C15  C14  C13     2.45   0.0  2
 LAX  Var_04  C4    C3   C2   C1   -179.62  30.0  3
 LAX  Var_05  C3    C2   C1   O1      4.53  30.0  3
 LAX  Var_06  C5    C4   C3   C2   -178.27  30.0  3
 LAX  Var_07  C6    C5   C4   C3   -177.61  30.0  3
 LAX  Var_08  C7    C6   C5   C4   -177.34  30.0  3
 LAX  Var_09  C8    C7   C6   C5   -179.14  30.0  3
 LAX  Var_10  C9    C8   C7   C6    116.41  30.0  3
 LAX  Var_11  C11   C10  C9   C8    121.94  30.0  3
 LAX  Var_12  C12   C11  C10  C9    115.27  30.0  3
 LAX  Var_13  C14   C13  C12  C11   117.01  30.0  3
 LAX  Var_14  C15   C14  C13  C12   115.90  30.0  3
 LAX  Var_15  C17   C16  C15  C14   110.11  30.0  3
 LAX  Var_16  C18   C17  C16  C15   179.75  30.0  3
 LAX  Var_17  C19   C18  C17  C16   179.67  30.0  3
 LAX  Var_18  C20   C19  C18  C17  -178.54  30.0  3
 LAX  Var_19  H201  C20  C19  C18   179.82  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
 LAX  plan-1  C1   0.020
 LAX  plan-1  O1   0.020
 LAX  plan-1  O2   0.020
 LAX  plan-1  C2   0.020
 LAX  plan-2  C7   0.020
 LAX  plan-2  C8   0.020
 LAX  plan-2  C9   0.020
 LAX  plan-2  C10  0.020
 LAX  plan-2  H8   0.020
 LAX  plan-2  H9   0.020
 LAX  plan-3  C10  0.020
 LAX  plan-3  C11  0.020
 LAX  plan-3  C12  0.020
 LAX  plan-3  C13  0.020
 LAX  plan-3  H11  0.020
 LAX  plan-3  H12  0.020
 LAX  plan-4  C13  0.020
 LAX  plan-4  C14  0.020
 LAX  plan-4  C15  0.020
 LAX  plan-4  C16  0.020
 LAX  plan-4  H14  0.020
 LAX  plan-4  H15  0.020

