# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 21:13:58 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  56  22  .  2021-08-13  2021-08-13  
;
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   0.549   0.7827  -0.7494    9.1873
 LAX  O1    O  O     0  -0.446   0.1475  -1.7633    9.3403
 LAX  O2    O  OH1   0  -0.599   1.6633  -0.3085   10.0825
 LAX  C2    C  CH2   0  -0.579   0.6914   0.1653    7.9984
 LAX  C3    C  CH2   0  -0.417  -0.2784  -0.3027    6.9263
 LAX  C4    C  CH2   0  -0.415  -0.3122   0.6592    5.7453
 LAX  C5    C  CH2   0  -0.414  -1.2671   0.2218    4.6423
 LAX  C6    C  CH2   0  -0.412  -1.2506   1.1637    3.4455
 LAX  C7    C  CH2   0  -0.491  -2.2280   0.7546    2.3419
 LAX  C8    C  C1    0  -0.214  -2.1670   1.6940    1.1786
 LAX  C9    C  C1    0  -0.204  -1.7643   1.4280   -0.0632
 LAX  C10   C  CH2   0  -0.574  -1.3220   0.1034   -0.6175
 LAX  C11   C  C1    0  -0.207  -2.1827  -0.2970   -1.7808
 LAX  C12   C  C1    0  -0.204  -1.8140  -0.4459   -3.0523
 LAX  C13   C  CH2   0  -0.575  -0.4372  -0.2981   -3.6334
 LAX  C14   C  C1    0  -0.204   0.0312  -1.5990   -4.2213
 LAX  C15   C  C1    0  -0.215   0.3008  -1.8546   -5.5008
 LAX  C16   C  CH2   0  -0.491   0.2503  -0.8951   -6.6487
 LAX  C17   C  CH2   0  -0.411   1.6493  -0.5603   -7.1709
 LAX  C18   C  CH2   0  -0.407   1.6320   0.4083   -8.3465
 LAX  C19   C  CH2   0  -0.420   3.0258   0.7524   -8.8579
 LAX  C20   C  CH3   0  -0.662   3.0074   1.7495  -10.0082
 LAX  HO2   H  HOH1  0   0.478   1.6999  -0.9152   10.8366
 LAX  H21   H  HCH2  0   0.274   1.6972   0.2802    7.5808
 LAX  H22   H  HCH2  0   0.276   0.4138   1.1610    8.3603
 LAX  H31   H  HCH2  0   0.225  -1.2823  -0.3992    7.3485
 LAX  H32   H  HCH2  0   0.224   0.0079  -1.2977    6.5752
 LAX  H41   H  HCH2  0   0.213   0.6970   0.7596    5.3307
 LAX  H42   H  HCH2  0   0.213  -0.5959   1.6575    6.0961
 LAX  H51   H  HCH2  0   0.212  -2.2841   0.1556    5.0442
 LAX  H52   H  HCH2  0   0.211  -1.0038  -0.7885    4.3107
 LAX  H61   H  HCH2  0   0.217  -0.2389   1.2041    3.0292
 LAX  H62   H  HCH2  0   0.214  -1.4845   2.1807    3.7781
 LAX  H71   H  HCH2  0   0.230  -3.2434   0.7522    2.7532
 LAX  H72   H  HCH2  0   0.230  -2.0196  -0.2719    2.0315
 LAX  H8    H  H     0   0.231  -2.4542   2.7189    1.4006
 LAX  H9    H  H     0   0.235  -1.7558   2.2447   -0.7796
 LAX  H101  H  HCH2  0   0.252  -1.3716  -0.6714    0.1510
 LAX  H102  H  HCH2  0   0.250  -0.2735   0.1711   -0.9173
 LAX  H11   H  H     0   0.238  -3.2304  -0.4541   -1.5397
 LAX  H12   H  H     0   0.238  -2.5809  -0.7275   -3.7689
 LAX  H131  H  HCH2  0   0.251   0.2732   0.0277   -2.8698
 LAX  H132  H  HCH2  0   0.252  -0.4492   0.4854   -4.3948
 LAX  H14   H  H     0   0.235   0.1392  -2.4093   -3.5058
 LAX  H15   H  H     0   0.231   0.6300  -2.8595   -5.7521
 LAX  H161  H  HCH2  0   0.229  -0.2617   0.0277   -6.3663
 LAX  H162  H  HCH2  0   0.230  -0.3356  -1.3355   -7.4623
 LAX  H171  H  HCH2  0   0.214   2.1596  -1.4838   -7.4646
 LAX  H172  H  HCH2  0   0.215   2.2390  -0.1318   -6.3543
 LAX  H181  H  HCH2  0   0.208   1.1183   1.3287   -8.0472
 LAX  H182  H  HCH2  0   0.209   1.0397  -0.0178   -9.1639
 LAX  H191  H  HCH2  0   0.211   3.5313  -0.1646   -9.1765
 LAX  H192  H  HCH2  0   0.211   3.6223   1.1556   -8.0336
 LAX  H201  H  HCH3  0   0.226   4.0153   1.9807  -10.3547
 LAX  H202  H  HCH3  0   0.216   2.4480   1.3599  -10.8608
 LAX  H203  H  HCH3  0   0.216   2.5372   2.6882   -9.7094

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    double  1.206  0.020  1.206
 LAX  C1   O2    single  1.331  0.020  1.331
 LAX  C1   C2    single  1.503  0.020  1.503
 LAX  O2   HO2   single  0.850  0.020  0.980
 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  1.523  0.020  1.523
 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  1.502  0.020  1.502
 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    111.75  3.000
 LAX  C2    C1   O1    125.45  3.000
 LAX  O2    C1   O1    122.80  3.000
 LAX  HO2   O2   C1    109.95  3.000
 LAX  H22   C2   H21   105.28  3.000
 LAX  H22   C2   C3    110.57  3.000
 LAX  H21   C2   C3    110.45  3.000
 LAX  H22   C2   C1    107.90  3.000
 LAX  H21   C2   C1    108.05  3.000
 LAX  C3    C2   C1    114.17  3.000
 LAX  H32   C3   H31   106.50  3.000
 LAX  H32   C3   C4    109.36  3.000
 LAX  H31   C3   C4    109.55  3.000
 LAX  H32   C3   C2    109.87  3.000
 LAX  H31   C3   C2    109.92  3.000
 LAX  C4    C3   C2    111.51  3.000
 LAX  H42   C4   H41   106.03  3.000
 LAX  H42   C4   C5    109.35  3.000
 LAX  H41   C4   C5    109.26  3.000
 LAX  H42   C4   C3    109.44  3.000
 LAX  H41   C4   C3    109.31  3.000
 LAX  C5    C4   C3    113.20  3.000
 LAX  H52   C5   H51   106.17  3.000
 LAX  H52   C5   C6    109.26  3.000
 LAX  H51   C5   C6    109.61  3.000
 LAX  H52   C5   C4    109.48  3.000
 LAX  H51   C5   C4    109.50  3.000
 LAX  C6    C5   C4    112.62  3.000
 LAX  H62   C6   H61   106.17  3.000
 LAX  H62   C6   C7    109.32  3.000
 LAX  H61   C6   C7    109.02  3.000
 LAX  H62   C6   C5    109.47  3.000
 LAX  H61   C6   C5    109.37  3.000
 LAX  C7    C6   C5    113.24  3.000
 LAX  H72   C7   H71   106.35  3.000
 LAX  H72   C7   C8    111.17  3.000
 LAX  H71   C7   C8    109.33  3.000
 LAX  H72   C7   C6    109.53  3.000
 LAX  H71   C7   C6    108.77  3.000
 LAX  C8    C7   C6    111.52  3.000
 LAX  H8    C8   C9    117.28  3.000
 LAX  H8    C8   C7    114.97  3.000
 LAX  C9    C8   C7    127.70  3.000
 LAX  H9    C9   C10   114.65  3.000
 LAX  H9    C9   C8    117.83  3.000
 LAX  C10   C9   C8    127.51  3.000
 LAX  H102  C10  H101  106.30  3.000
 LAX  H102  C10  C11   110.74  3.000
 LAX  H101  C10  C11   109.26  3.000
 LAX  H102  C10  C9    109.21  3.000
 LAX  H101  C10  C9    110.63  3.000
 LAX  C11   C10  C9    110.62  3.000
 LAX  H11   C11  C12   117.55  3.000
 LAX  H11   C11  C10   114.80  3.000
 LAX  C12   C11  C10   127.63  3.000
 LAX  H12   C12  C13   114.67  3.000
 LAX  H12   C12  C11   117.58  3.000
 LAX  C13   C12  C11   127.74  3.000
 LAX  H132  C13  H131  106.28  3.000
 LAX  H132  C13  C14   110.59  3.000
 LAX  H131  C13  C14   109.20  3.000
 LAX  H132  C13  C12   109.28  3.000
 LAX  H131  C13  C12   110.80  3.000
 LAX  C14   C13  C12   110.61  3.000
 LAX  H14   C14  C15   117.98  3.000
 LAX  H14   C14  C13   114.78  3.000
 LAX  C15   C14  C13   127.23  3.000
 LAX  H15   C15  C16   115.18  3.000
 LAX  H15   C15  C14   117.43  3.000
 LAX  C16   C15  C14   127.35  3.000
 LAX  H162  C16  H161  106.33  3.000
 LAX  H162  C16  C17   108.87  3.000
 LAX  H161  C16  C17   109.38  3.000
 LAX  H162  C16  C15   109.27  3.000
 LAX  H161  C16  C15   111.04  3.000
 LAX  C17   C16  C15   111.78  3.000
 LAX  H172  C17  H171  106.21  3.000
 LAX  H172  C17  C18   109.45  3.000
 LAX  H171  C17  C18   109.55  3.000
 LAX  H172  C17  C16   108.88  3.000
 LAX  H171  C17  C16   109.45  3.000
 LAX  C18   C17  C16   113.08  3.000
 LAX  H182  C18  H181  106.09  3.000
 LAX  H182  C18  C19   109.38  3.000
 LAX  H181  C18  C19   109.31  3.000
 LAX  H182  C18  C17   109.55  3.000
 LAX  H181  C18  C17   109.19  3.000
 LAX  C19   C18  C17   113.08  3.000
 LAX  H192  C19  H191  106.04  3.000
 LAX  H192  C19  C20   109.54  3.000
 LAX  H191  C19  C20   109.53  3.000
 LAX  H192  C19  C18   109.20  3.000
 LAX  H191  C19  C18   109.32  3.000
 LAX  C20   C19  C18   112.97  3.000
 LAX  H203  C20  H202  107.46  3.000
 LAX  H203  C20  H201  107.62  3.000
 LAX  H202  C20  H201  107.52  3.000
 LAX  H203  C20  C19   111.20  3.000
 LAX  H202  C20  C19   111.26  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  CONST_01  HO2   O2   C1   O1      0.00   0.0  0
 LAX  Var_01    C10   C9   C8   C7      2.62   0.0  2
 LAX  Var_02    C13   C12  C11  C10     2.35   0.0  2
 LAX  Var_03    C16   C15  C14  C13     2.46   0.0  2
 LAX  Var_04    C4    C3   C2   C1   -179.40  30.0  3
 LAX  Var_05    C3    C2   C1   O1     -1.36  30.0  3
 LAX  Var_06    C5    C4   C3   C2    179.64  30.0  3
 LAX  Var_07    C6    C5   C4   C3   -177.78  30.0  3
 LAX  Var_08    C7    C6   C5   C4   -178.71  30.0  3
 LAX  Var_09    C8    C7   C6   C5   -179.22  30.0  3
 LAX  Var_10    C9    C8   C7   C6    114.76  30.0  3
 LAX  Var_11    C11   C10  C9   C8    121.48  30.0  3
 LAX  Var_12    C12   C11  C10  C9    115.33  30.0  3
 LAX  Var_13    C14   C13  C12  C11   117.44  30.0  3
 LAX  Var_14    C15   C14  C13  C12   115.87  30.0  3
 LAX  Var_15    C17   C16  C15  C14   109.43  30.0  3
 LAX  Var_16    C18   C17  C16  C15   179.64  30.0  3
 LAX  Var_17    C19   C18  C17  C16   179.43  30.0  3
 LAX  Var_18    C20   C19  C18  C17  -178.45  30.0  3
 LAX  Var_19    H201  C20  C19  C18   179.89  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-1  HO2  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

