# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 21:39:44 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCC(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
 HXA  HXA  '(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid'  ligand  56  24  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HXA
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
 HXA  C1    C  C     0   0.552   0.4294  -0.5800  -10.0500
 HXA  O1    O  O     0  -0.445   1.5546  -1.0032   -9.9552
 HXA  O2    O  OH1   0  -0.597  -0.3493  -0.8229  -11.1003
 HXA  C2    C  CH2   0  -0.578  -0.2689   0.2689   -9.0241
 HXA  C3    C  CH2   0  -0.494   0.6031   0.6142   -7.8231
 HXA  C4    C  C1    0  -0.210  -0.1278   1.5152   -6.8773
 HXA  C5    C  C1    0  -0.205  -0.3895   1.3047   -5.5888
 HXA  C6    C  CH2   0  -0.578   0.0088   0.1233   -4.7517
 HXA  C7    C  C1    0  -0.204   1.0895   0.5145   -3.7845
 HXA  C8    C  C1    0  -0.203   0.9878   0.6386   -2.4626
 HXA  C9    C  CH2   0  -0.582  -0.2217   0.3811   -1.6101
 HXA  C10   C  C1    0  -0.203  -0.0439  -0.8829   -0.8180
 HXA  C11   C  C1    0  -0.203   0.1910  -0.9891    0.4885
 HXA  C12   C  CH2   0  -0.580   0.2966   0.1286    1.4861
 HXA  C13   C  C1    0  -0.201  -0.9035   0.1463    2.3891
 HXA  C14   C  C1    0  -0.205  -0.9475  -0.1577    3.6848
 HXA  C15   C  CH2   0  -0.580   0.2014  -0.5580    4.5657
 HXA  C16   C  C1    0  -0.204   0.5746   0.5727    5.4813
 HXA  C17   C  C1    0  -0.201   0.3692   0.6582    6.7942
 HXA  C18   C  CH2   0  -0.578  -0.2597  -0.3668    7.6930
 HXA  C19   C  C1    0  -0.206   0.7491  -0.9148    8.6628
 HXA  C20   C  C1    0  -0.212   0.8303  -0.6615    9.9681
 HXA  C21   C  CH2   0  -0.489  -0.0750   0.2054   10.7875
 HXA  C22   C  CH3   0  -0.658  -0.8873  -0.6084   11.7938
 HXA  HO2   H  HOH1  0   0.479   0.1231  -1.3745  -11.7414
 HXA  H21   H  HCH2  0   0.285  -1.1715  -0.2598   -8.7031
 HXA  H22   H  HCH2  0   0.280  -0.6233   1.1785   -9.5181
 HXA  H31   H  HCH2  0   0.248   1.5056   1.1263   -8.1699
 HXA  H32   H  HCH2  0   0.246   0.9366  -0.2977   -7.3279
 HXA  H4    H  H     0   0.238  -0.4808   2.4470   -7.3121
 HXA  H5    H  H     0   0.238  -0.9227   2.0822   -5.0492
 HXA  H61   H  HCH2  0   0.254   0.3713  -0.6963   -5.3755
 HXA  H62   H  HCH2  0   0.252  -0.8679  -0.2565   -4.2229
 HXA  H7    H  H     0   0.240   2.0482   0.7429   -4.2413
 HXA  H8    H  H     0   0.239   1.8767   0.9368   -1.9141
 HXA  H91   H  HCH2  0   0.254  -1.1209   0.2978   -2.2243
 HXA  H92   H  HCH2  0   0.254  -0.3785   1.2349   -0.9467
 HXA  H10   H  H     0   0.239  -0.0904  -1.7979   -1.4013
 HXA  H11   H  H     0   0.240   0.2998  -1.9864    0.9051
 HXA  H121  H  HCH2  0   0.254   0.3744   1.0935    0.9799
 HXA  H122  H  HCH2  0   0.253   1.2171   0.0111    2.0623
 HXA  H13   H  H     0   0.239  -1.8341   0.4253    1.9034
 HXA  H14   H  H     0   0.239  -1.9067  -0.0855    4.1894
 HXA  H151  H  HCH2  0   0.253   1.0718  -0.8346    3.9668
 HXA  H152  H  HCH2  0   0.254  -0.0762  -1.4478    5.1342
 HXA  H16   H  H     0   0.238   1.0391   1.4208    4.9864
 HXA  H17   H  H     0   0.238   0.7020   1.5609    7.2989
 HXA  H181  H  HCH2  0   0.252  -0.6806  -1.1894    7.1110
 HXA  H182  H  HCH2  0   0.252  -1.0965   0.0923    8.2245
 HXA  H19   H  H     0   0.236   1.4965  -1.5688    8.2225
 HXA  H20   H  H     0   0.231   1.6305  -1.1446   10.5232
 HXA  H211  H  HCH2  0   0.231  -0.7474   0.7836   10.1520
 HXA  H212  H  HCH2  0   0.233   0.5343   0.9347   11.3300
 HXA  H221  H  HCH3  0   0.229  -1.4967   0.0404   12.4234
 HXA  H222  H  HCH3  0   0.223  -1.5540  -1.3058   11.2850
 HXA  H223  H  HCH3  0   0.222  -0.2368  -1.1897   12.4491

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
 HXA  C1   O1    double  1.206  0.020  1.206
 HXA  C1   O2    single  1.330  0.020  1.330
 HXA  C1   C2    single  1.504  0.020  1.504
 HXA  O2   HO2   single  0.850  0.020  0.980
 HXA  C2   C3    single  1.524  0.020  1.524
 HXA  C2   H21   single  0.970  0.020  1.090
 HXA  C2   H22   single  0.970  0.020  1.090
 HXA  C3   C4    single  1.497  0.020  1.497
 HXA  C3   H31   single  0.970  0.020  1.090
 HXA  C3   H32   single  0.970  0.020  1.090
 HXA  C4   C5    double  1.332  0.020  1.332
 HXA  C4   H4    single  0.930  0.020  1.080
 HXA  C5   C6    single  1.502  0.020  1.502
 HXA  C5   H5    single  0.930  0.020  1.080
 HXA  C6   C7    single  1.502  0.020  1.502
 HXA  C6   H61   single  0.970  0.020  1.090
 HXA  C6   H62   single  0.970  0.020  1.090
 HXA  C7   C8    double  1.332  0.020  1.332
 HXA  C7   H7    single  0.930  0.020  1.080
 HXA  C8   C9    single  1.502  0.020  1.502
 HXA  C8   H8    single  0.930  0.020  1.080
 HXA  C9   C10   single  1.502  0.020  1.502
 HXA  C9   H91   single  0.970  0.020  1.090
 HXA  C9   H92   single  0.970  0.020  1.090
 HXA  C10  C11   double  1.332  0.020  1.332
 HXA  C10  H10   single  0.930  0.020  1.080
 HXA  C11  C12   single  1.502  0.020  1.502
 HXA  C11  H11   single  0.930  0.020  1.080
 HXA  C12  C13   single  1.502  0.020  1.502
 HXA  C12  H121  single  0.970  0.020  1.090
 HXA  C12  H122  single  0.970  0.020  1.090
 HXA  C13  C14   double  1.332  0.020  1.332
 HXA  C13  H13   single  0.930  0.020  1.080
 HXA  C14  C15   single  1.502  0.020  1.502
 HXA  C14  H14   single  0.930  0.020  1.080
 HXA  C15  C16   single  1.502  0.020  1.502
 HXA  C15  H151  single  0.970  0.020  1.090
 HXA  C15  H152  single  0.970  0.020  1.090
 HXA  C16  C17   double  1.332  0.020  1.332
 HXA  C16  H16   single  0.930  0.020  1.080
 HXA  C17  C18   single  1.501  0.020  1.501
 HXA  C17  H17   single  0.930  0.020  1.080
 HXA  C18  C19   single  1.503  0.020  1.503
 HXA  C18  H181  single  0.970  0.020  1.090
 HXA  C18  H182  single  0.970  0.020  1.090
 HXA  C19  C20   double  1.332  0.020  1.332
 HXA  C19  H19   single  0.930  0.020  1.080
 HXA  C20  C21   single  1.497  0.020  1.497
 HXA  C20  H20   single  0.930  0.020  1.080
 HXA  C21  C22   single  1.528  0.020  1.528
 HXA  C21  H211  single  0.970  0.020  1.090
 HXA  C21  H212  single  0.970  0.020  1.090
 HXA  C22  H221  single  0.970  0.020  1.090
 HXA  C22  H222  single  0.970  0.020  1.090
 HXA  C22  H223  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
 HXA  C2    C1   O2    111.72  3.000
 HXA  C2    C1   O1    125.30  3.000
 HXA  O2    C1   O1    122.98  3.000
 HXA  HO2   O2   C1    109.94  3.000
 HXA  H22   C2   H21   105.48  3.000
 HXA  H22   C2   C3    110.66  3.000
 HXA  H21   C2   C3    110.51  3.000
 HXA  H22   C2   C1    108.17  3.000
 HXA  H21   C2   C1    108.09  3.000
 HXA  C3    C2   C1    113.58  3.000
 HXA  H32   C3   H31   106.45  3.000
 HXA  H32   C3   C4    111.46  3.000
 HXA  H31   C3   C4    108.75  3.000
 HXA  H32   C3   C2    110.09  3.000
 HXA  H31   C3   C2    109.16  3.000
 HXA  C4    C3   C2    110.79  3.000
 HXA  H4    C4   C5    117.31  3.000
 HXA  H4    C4   C3    114.94  3.000
 HXA  C5    C4   C3    127.75  3.000
 HXA  H5    C5   C6    114.61  3.000
 HXA  H5    C5   C4    117.64  3.000
 HXA  C6    C5   C4    127.71  3.000
 HXA  H62   C6   H61   106.39  3.000
 HXA  H62   C6   C7    110.88  3.000
 HXA  H61   C6   C7    108.94  3.000
 HXA  H62   C6   C5    109.30  3.000
 HXA  H61   C6   C5    111.10  3.000
 HXA  C7    C6   C5    110.17  3.000
 HXA  H7    C7   C8    117.73  3.000
 HXA  H7    C7   C6    114.77  3.000
 HXA  C8    C7   C6    127.48  3.000
 HXA  H8    C8   C9    114.80  3.000
 HXA  H8    C8   C7    117.67  3.000
 HXA  C9    C8   C7    127.51  3.000
 HXA  H92   C9   H91   106.44  3.000
 HXA  H92   C9   C10   110.75  3.000
 HXA  H91   C9   C10   109.26  3.000
 HXA  H92   C9   C8    109.04  3.000
 HXA  H91   C9   C8    110.91  3.000
 HXA  C10   C9   C8    110.37  3.000
 HXA  H10   C10  C11   117.86  3.000
 HXA  H10   C10  C9    114.87  3.000
 HXA  C11   C10  C9    127.25  3.000
 HXA  H11   C11  C12   114.92  3.000
 HXA  H11   C11  C10   117.85  3.000
 HXA  C12   C11  C10   127.21  3.000
 HXA  H122  C12  H121  106.22  3.000
 HXA  H122  C12  C13   110.95  3.000
 HXA  H121  C12  C13   108.97  3.000
 HXA  H122  C12  C11   109.24  3.000
 HXA  H121  C12  C11   110.77  3.000
 HXA  C13   C12  C11   110.61  3.000
 HXA  H13   C13  C14   117.74  3.000
 HXA  H13   C13  C12   114.75  3.000
 HXA  C14   C13  C12   127.50  3.000
 HXA  H14   C14  C15   114.87  3.000
 HXA  H14   C14  C13   117.78  3.000
 HXA  C15   C14  C13   127.32  3.000
 HXA  H152  C15  H151  106.37  3.000
 HXA  H152  C15  C16   111.06  3.000
 HXA  H151  C15  C16   109.08  3.000
 HXA  H152  C15  C14   109.16  3.000
 HXA  H151  C15  C14   110.82  3.000
 HXA  C16   C15  C14   110.30  3.000
 HXA  H16   C16  C17   117.72  3.000
 HXA  H16   C16  C15   114.60  3.000
 HXA  C17   C16  C15   127.66  3.000
 HXA  H17   C17  C18   114.67  3.000
 HXA  H17   C17  C16   117.65  3.000
 HXA  C18   C17  C16   127.67  3.000
 HXA  H182  C18  H181  106.30  3.000
 HXA  H182  C18  C19   110.70  3.000
 HXA  H181  C18  C19   109.15  3.000
 HXA  H182  C18  C17   108.98  3.000
 HXA  H181  C18  C17   110.89  3.000
 HXA  C19   C18  C17   110.74  3.000
 HXA  H19   C19  C20   118.01  3.000
 HXA  H19   C19  C18   114.83  3.000
 HXA  C20   C19  C18   127.15  3.000
 HXA  H20   C20  C21   115.01  3.000
 HXA  H20   C20  C19   117.43  3.000
 HXA  C21   C20  C19   127.55  3.000
 HXA  H212  C21  H211  106.18  3.000
 HXA  H212  C21  C22   108.94  3.000
 HXA  H211  C21  C22   109.77  3.000
 HXA  H212  C21  C20   108.69  3.000
 HXA  H211  C21  C20   111.13  3.000
 HXA  C22   C21  C20   111.93  3.000
 HXA  H223  C22  H222  107.70  3.000
 HXA  H223  C22  H221  107.67  3.000
 HXA  H222  C22  H221  107.95  3.000
 HXA  H223  C22  C21   111.24  3.000
 HXA  H222  C22  C21   110.99  3.000
 HXA  H221  C22  C21   111.13  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
 HXA  CONST_01  HO2   O2   C1   O1     0.00   0.0  0
 HXA  Var_01    C6    C5   C4   C3     1.47   0.0  2
 HXA  Var_02    C9    C8   C7   C6     1.84   0.0  2
 HXA  Var_03    C12   C11  C10  C9     1.81   0.0  2
 HXA  Var_04    C15   C14  C13  C12    1.73   0.0  2
 HXA  Var_05    C18   C17  C16  C15    1.47   0.0  2
 HXA  Var_06    C21   C20  C19  C18    1.29   0.0  2
 HXA  Var_07    C4    C3   C2   C1   177.13  30.0  3
 HXA  Var_08    C3    C2   C1   O1     2.17  30.0  3
 HXA  Var_09    C5    C4   C3   C2   122.48  30.0  3
 HXA  Var_10    C7    C6   C5   C4   108.00  30.0  3
 HXA  Var_11    C8    C7   C6   C5   109.61  30.0  3
 HXA  Var_12    C10   C9   C8   C7   107.53  30.0  3
 HXA  Var_13    C11   C10  C9   C8   106.96  30.0  3
 HXA  Var_14    C13   C12  C11  C10  108.38  30.0  3
 HXA  Var_15    C14   C13  C12  C11  110.48  30.0  3
 HXA  Var_16    C16   C15  C14  C13  105.77  30.0  3
 HXA  Var_17    C17   C16  C15  C14  108.14  30.0  3
 HXA  Var_18    C19   C18  C17  C16  113.30  30.0  3
 HXA  Var_19    C20   C19  C18  C17  106.96  30.0  3
 HXA  Var_20    C22   C21  C20  C19  112.72  30.0  3
 HXA  Var_21    H221  C22  C21  C20  176.59  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
 HXA  plan-1  C1   0.020
 HXA  plan-1  O1   0.020
 HXA  plan-1  O2   0.020
 HXA  plan-1  C2   0.020
 HXA  plan-1  HO2  0.020
 HXA  plan-2  C3   0.020
 HXA  plan-2  C4   0.020
 HXA  plan-2  C5   0.020
 HXA  plan-2  C6   0.020
 HXA  plan-2  H4   0.020
 HXA  plan-2  H5   0.020
 HXA  plan-3  C6   0.020
 HXA  plan-3  C7   0.020
 HXA  plan-3  C8   0.020
 HXA  plan-3  C9   0.020
 HXA  plan-3  H7   0.020
 HXA  plan-3  H8   0.020
 HXA  plan-4  C9   0.020
 HXA  plan-4  C10  0.020
 HXA  plan-4  C11  0.020
 HXA  plan-4  C12  0.020
 HXA  plan-4  H10  0.020
 HXA  plan-4  H11  0.020
 HXA  plan-5  C12  0.020
 HXA  plan-5  C13  0.020
 HXA  plan-5  C14  0.020
 HXA  plan-5  C15  0.020
 HXA  plan-5  H13  0.020
 HXA  plan-5  H14  0.020
 HXA  plan-6  C15  0.020
 HXA  plan-6  C16  0.020
 HXA  plan-6  C17  0.020
 HXA  plan-6  C18  0.020
 HXA  plan-6  H16  0.020
 HXA  plan-6  H17  0.020
 HXA  plan-7  C18  0.020
 HXA  plan-7  C19  0.020
 HXA  plan-7  C20  0.020
 HXA  plan-7  C21  0.020
 HXA  plan-7  H19  0.020
 HXA  plan-7  H20  0.020

