# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 01:10:09 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: (4Z,7Z,10Z,13Z,16Z,19R,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](O)[C@H](O)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
 7HW  7HW  '(4Z,7Z,10Z,13Z,16Z,19R,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid'  ligand  60  26  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7HW
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
 7HW  C1   C  CH3   0  -0.661  -10.8817   1.2581   1.6721
 7HW  C2   C  CH2   0  -0.467   -9.8874   1.2791   0.5187
 7HW  C4   C  CH1   0   0.040   -7.8679   0.2114  -0.5842
 7HW  C12  C  C1    0  -0.204    0.2811   0.7040   0.9427
 7HW  C13  C  C1    0  -0.206    1.6109   0.6616   0.9996
 7HW  C14  C  CH2   0  -0.575    2.5561   0.1318  -0.0396
 7HW  C15  C  C1    0  -0.201    3.4304   1.2302  -0.5719
 7HW  C16  C  C1    0  -0.208    4.7596   1.3030  -0.5324
 7HW  C17  C  CH2   0  -0.579    5.7172   0.2849   0.0174
 7HW  C18  C  C1    0  -0.200    6.5020  -0.3459  -1.0967
 7HW  O4   O  O     0  -0.445   11.0424   1.4052   1.0071
 7HW  C22  C  C     0   0.551   10.9688   0.2187   0.8046
 7HW  O3   O  OH1   0  -0.597   11.8766  -0.6486   1.2431
 7HW  C21  C  CH2   0  -0.576    9.8665  -0.4658   0.0447
 7HW  C20  C  CH2   0  -0.495    8.8289   0.4957  -0.5234
 7HW  C19  C  C1    0  -0.215    7.8089  -0.2454  -1.3310
 7HW  C11  C  CH2   0  -0.574   -0.6058   0.1961  -0.1568
 7HW  C10  C  C1    0  -0.202   -1.4684  -0.9309   0.3328
 7HW  C9   C  C1    0  -0.206   -2.7979  -0.9656   0.3988
 7HW  C8   C  CH2   0  -0.583   -3.7652   0.0985  -0.0353
 7HW  C7   C  C1    0  -0.201   -4.4383  -0.3084  -1.3160
 7HW  C5   C  CH2   0  -0.551   -6.7495  -0.8210  -0.4179
 7HW  O2   O  OH1   0  -0.671   -8.4715   0.1300  -1.8600
 7HW  C3   C  CH1   0   0.032   -8.9044   0.1144   0.5428
 7HW  O1   O  OH1   0  -0.674   -9.5622  -1.1396   0.5296
 7HW  H1   H  HCH3  0   0.230  -11.5250   2.1377   1.6444
 7HW  H2   H  HCH3  0   0.220  -11.5260   0.3799   1.6368
 7HW  H3   H  HCH3  0   0.218  -10.3690   1.2547   2.6359
 7HW  H4   H  HCH2  0   0.223  -10.4230   1.2875  -0.4362
 7HW  H5   H  HCH2  0   0.227   -9.3128   2.2090   0.5494
 7HW  H6   H  HCH1  0   0.227   -7.4195   1.2097  -0.5291
 7HW  H7   H  H     0   0.234   -6.0087  -0.9818  -2.4810
 7HW  H8   H  H     0   0.239   -0.2460   1.1310   1.7912
 7HW  H10  H  H     0   0.240    2.0904   1.0686   1.8852
 7HW  H12  H  HCH2  0   0.253    3.1598  -0.6648   0.4014
 7HW  H13  H  HCH2  0   0.253    2.0067  -0.3223  -0.8675
 7HW  H14  H  H     0   0.240    2.8941   2.0590  -1.0254
 7HW  H16  H  H     0   0.240    5.2293   2.1795  -0.9690
 7HW  H18  H  HCH2  0   0.253    6.3799   0.7693   0.7380
 7HW  H19  H  HCH2  0   0.254    5.1823  -0.4956   0.5628
 7HW  H20  H  H     0   0.239    5.9077  -0.9285  -1.7948
 7HW  H21  H  HOH1  0   0.479   12.5700  -0.1818   1.7329
 7HW  H22  H  HCH2  0   0.280   10.3202  -1.0597  -0.7546
 7HW  H23  H  HCH2  0   0.284    9.3889  -1.1893   0.7124
 7HW  H24  H  HCH2  0   0.246    8.3629   1.0598   0.2846
 7HW  H25  H  HCH2  0   0.247    9.3292   1.2253  -1.1665
 7HW  H26  H  H     0   0.238    8.2006  -0.7669  -2.2007
 7HW  H27  H  HCH2  0   0.252   -1.2189   1.0176  -0.5347
 7HW  H28  H  HCH2  0   0.253   -0.0121  -0.1564  -1.0034
 7HW  H29  H  H     0   0.240   -0.9236  -1.8058   0.6763
 7HW  H30  H  H     0   0.239   -3.2607  -1.8746   0.7720
 7HW  H31  H  HCH2  0   0.252   -4.4998   0.2611   0.7565
 7HW  H32  H  HCH2  0   0.254   -3.2554   1.0524  -0.1863
 7HW  H33  H  H     0   0.236   -3.7944  -0.2931  -2.1905
 7HW  H34  H  HCH2  0   0.242   -6.3182  -0.7049   0.5782
 7HW  H35  H  HCH2  0   0.243   -7.1869  -1.8257  -0.4430
 7HW  H36  H  HOH1  0   0.441   -8.6990  -0.7898  -2.0324
 7HW  H37  H  HCH1  0   0.215   -8.3531   0.1526   1.4901
 7HW  H38  H  HOH1  0   0.443  -10.2698  -1.1063  -0.1226
 7HW  C6   C  C1    0  -0.204   -5.6984  -0.7092  -1.4775

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
 7HW  C19  C18  double  1.332  0.020  1.332
 7HW  C19  C20  single  1.497  0.020  1.497
 7HW  C18  C17  single  1.502  0.020  1.502
 7HW  C21  C20  single  1.524  0.020  1.524
 7HW  C21  C22  single  1.504  0.020  1.504
 7HW  C22  O4   double  1.206  0.020  1.206
 7HW  C22  O3   single  1.330  0.020  1.330
 7HW  C17  C16  single  1.502  0.020  1.502
 7HW  C16  C15  double  1.332  0.020  1.332
 7HW  C15  C14  single  1.501  0.020  1.501
 7HW  C14  C13  single  1.501  0.020  1.501
 7HW  C13  C12  double  1.332  0.020  1.332
 7HW  C12  C11  single  1.501  0.020  1.501
 7HW  C11  C10  single  1.501  0.020  1.501
 7HW  C10  C9   double  1.332  0.020  1.332
 7HW  C7   C8   single  1.503  0.020  1.503
 7HW  C7   C6   double  1.332  0.020  1.332
 7HW  C9   C8   single  1.502  0.020  1.502
 7HW  C6   C5   single  1.497  0.020  1.497
 7HW  C5   C4   single  1.531  0.020  1.531
 7HW  C4   C3   single  1.534  0.020  1.534
 7HW  C4   O2   single  1.414  0.020  1.414
 7HW  C3   C2   single  1.524  0.020  1.524
 7HW  C2   C1   single  1.523  0.020  1.523
 7HW  C3   O1   single  1.416  0.020  1.416
 7HW  C1   H1   single  0.970  0.020  1.090
 7HW  C1   H2   single  0.970  0.020  1.090
 7HW  C1   H3   single  0.970  0.020  1.090
 7HW  C2   H4   single  0.970  0.020  1.090
 7HW  C2   H5   single  0.970  0.020  1.090
 7HW  C4   H6   single  0.970  0.020  1.090
 7HW  C6   H7   single  0.930  0.020  1.080
 7HW  C12  H8   single  0.930  0.020  1.080
 7HW  C13  H10  single  0.930  0.020  1.080
 7HW  C14  H12  single  0.970  0.020  1.090
 7HW  C14  H13  single  0.970  0.020  1.090
 7HW  C15  H14  single  0.930  0.020  1.080
 7HW  C16  H16  single  0.930  0.020  1.080
 7HW  C17  H18  single  0.970  0.020  1.090
 7HW  C17  H19  single  0.970  0.020  1.090
 7HW  C18  H20  single  0.930  0.020  1.080
 7HW  O3   H21  single  0.850  0.020  0.980
 7HW  C21  H22  single  0.970  0.020  1.090
 7HW  C21  H23  single  0.970  0.020  1.090
 7HW  C20  H24  single  0.970  0.020  1.090
 7HW  C20  H25  single  0.970  0.020  1.090
 7HW  C19  H26  single  0.930  0.020  1.080
 7HW  C11  H27  single  0.970  0.020  1.090
 7HW  C11  H28  single  0.970  0.020  1.090
 7HW  C10  H29  single  0.930  0.020  1.080
 7HW  C9   H30  single  0.930  0.020  1.080
 7HW  C8   H31  single  0.970  0.020  1.090
 7HW  C8   H32  single  0.970  0.020  1.090
 7HW  C7   H33  single  0.930  0.020  1.080
 7HW  C5   H34  single  0.970  0.020  1.090
 7HW  C5   H35  single  0.970  0.020  1.090
 7HW  O2   H36  single  0.850  0.020  0.980
 7HW  C3   H37  single  0.970  0.020  1.090
 7HW  O1   H38  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
 7HW  H3   C1   H2   107.68  3.000
 7HW  H3   C1   H1   107.59  3.000
 7HW  H2   C1   H1   107.49  3.000
 7HW  H3   C1   C2   111.23  3.000
 7HW  H2   C1   C2   111.87  3.000
 7HW  H1   C1   C2   110.79  3.000
 7HW  H5   C2   H4   105.96  3.000
 7HW  H5   C2   C3   108.09  3.000
 7HW  H4   C2   C3   109.59  3.000
 7HW  H5   C2   C1   109.48  3.000
 7HW  H4   C2   C1   109.95  3.000
 7HW  C3   C2   C1   113.49  3.000
 7HW  H6   C4   C3   107.29  3.000
 7HW  H6   C4   O2   105.81  3.000
 7HW  C3   C4   O2   111.77  3.000
 7HW  H6   C4   C5   108.05  3.000
 7HW  O2   C4   C5   111.78  3.000
 7HW  C3   C4   C5   111.78  3.000
 7HW  H8   C12  C11  114.74  3.000
 7HW  H8   C12  C13  117.62  3.000
 7HW  C11  C12  C13  127.62  3.000
 7HW  H10  C13  C14  114.75  3.000
 7HW  H10  C13  C12  117.63  3.000
 7HW  C14  C13  C12  127.61  3.000
 7HW  H13  C14  H12  106.30  3.000
 7HW  H13  C14  C15  109.17  3.000
 7HW  H12  C14  C15  110.78  3.000
 7HW  H13  C14  C13  110.77  3.000
 7HW  H12  C14  C13  109.01  3.000
 7HW  C15  C14  C13  110.72  3.000
 7HW  H14  C15  C16  117.61  3.000
 7HW  H14  C15  C14  114.75  3.000
 7HW  C16  C15  C14  127.64  3.000
 7HW  H16  C16  C17  114.73  3.000
 7HW  H16  C16  C15  117.64  3.000
 7HW  C17  C16  C15  127.60  3.000
 7HW  H19  C17  H18  106.54  3.000
 7HW  H19  C17  C18  109.04  3.000
 7HW  H18  C17  C18  111.02  3.000
 7HW  H19  C17  C16  110.79  3.000
 7HW  H18  C17  C16  109.13  3.000
 7HW  C18  C17  C16  110.26  3.000
 7HW  H20  C18  C19  117.67  3.000
 7HW  H20  C18  C17  114.59  3.000
 7HW  C19  C18  C17  127.72  3.000
 7HW  C21  C22  O3   111.72  3.000
 7HW  O3   C22  O4   123.00  3.000
 7HW  C21  C22  O4   125.28  3.000
 7HW  H21  O3   C22  109.94  3.000
 7HW  H23  C21  H22  105.54  3.000
 7HW  H23  C21  C20  110.32  3.000
 7HW  H22  C21  C20  110.63  3.000
 7HW  H23  C21  C22  108.22  3.000
 7HW  H22  C21  C22  108.20  3.000
 7HW  C20  C21  C22  113.59  3.000
 7HW  H25  C20  H24  106.63  3.000
 7HW  H25  C20  C19  108.94  3.000
 7HW  H24  C20  C19  111.39  3.000
 7HW  H25  C20  C21  109.18  3.000
 7HW  H24  C20  C21  109.95  3.000
 7HW  C19  C20  C21  110.64  3.000
 7HW  H26  C19  C20  115.06  3.000
 7HW  H26  C19  C18  117.27  3.000
 7HW  C20  C19  C18  127.67  3.000
 7HW  H28  C11  H27  106.24  3.000
 7HW  H28  C11  C10  108.83  3.000
 7HW  H27  C11  C10  110.78  3.000
 7HW  H28  C11  C12  110.84  3.000
 7HW  H27  C11  C12  109.30  3.000
 7HW  C10  C11  C12  110.76  3.000
 7HW  H29  C10  C9   117.65  3.000
 7HW  H29  C10  C11  114.81  3.000
 7HW  C9   C10  C11  127.54  3.000
 7HW  H30  C9   C8   114.69  3.000
 7HW  H30  C9   C10  117.66  3.000
 7HW  C8   C9   C10  127.60  3.000
 7HW  H32  C8   H31  106.51  3.000
 7HW  H32  C8   C7   109.13  3.000
 7HW  H31  C8   C7   110.90  3.000
 7HW  H32  C8   C9   110.99  3.000
 7HW  H31  C8   C9   109.21  3.000
 7HW  C7   C8   C9   110.05  3.000
 7HW  H33  C7   C8   114.63  3.000
 7HW  H33  C7   C6   117.87  3.000
 7HW  C8   C7   C6   127.48  3.000
 7HW  H35  C5   H34  106.02  3.000
 7HW  H35  C5   C6   109.42  3.000
 7HW  H34  C5   C6   111.14  3.000
 7HW  H35  C5   C4   108.91  3.000
 7HW  H34  C5   C4   108.42  3.000
 7HW  C6   C5   C4   112.69  3.000
 7HW  H36  O2   C4   108.50  3.000
 7HW  H37  C3   O1   105.81  3.000
 7HW  H37  C3   C4   107.02  3.000
 7HW  O1   C3   C4   111.28  3.000
 7HW  H37  C3   C2   108.13  3.000
 7HW  O1   C3   C2   112.14  3.000
 7HW  C4   C3   C2   112.07  3.000
 7HW  H38  O1   C3   108.48  3.000
 7HW  H7   C6   C5   115.79  3.000
 7HW  H7   C6   C7   117.28  3.000
 7HW  C5   C6   C7   126.94  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
 7HW  CONST_01  H21  O3   C22  O4     0.00   0.0  0
 7HW  Var_01    C17  C16  C15  C14    2.01   0.0  2
 7HW  Var_02    C11  C12  C13  C14    1.96   0.0  2
 7HW  Var_03    C20  C19  C18  C17    1.57   0.0  2
 7HW  Var_04    C8   C9   C10  C11    1.85   0.0  2
 7HW  Var_05    C5   C6   C7   C8     1.36   0.0  2
 7HW  Var_06    C7   C6   C5   C4   111.43  30.0  1
 7HW  Var_07    C9   C8   C7   C6   107.35  30.0  3
 7HW  Var_08    C15  C14  C13  C12  116.20  30.0  2
 7HW  Var_09    C9   C10  C11  C12  117.85  30.0  3
 7HW  Var_10    C16  C15  C14  C13  120.19  30.0  1
 7HW  Var_11    C10  C11  C12  C13  115.56  30.0  3
 7HW  Var_12    C18  C17  C16  C15  110.91  30.0  1
 7HW  Var_13    C19  C18  C17  C16  113.71  30.0  2
 7HW  Var_14    C21  C20  C19  C18  117.28  30.0  3
 7HW  Var_15    C20  C21  C22  O4     2.31  30.0  2
 7HW  Var_16    C19  C20  C21  C22  176.74  30.0  3
 7HW  Var_17    C7   C8   C9   C10  105.81  30.0  3
 7HW  Var_18    H1   C1   C2   C3   176.78  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7HW  chir_01  C4  C5  C3  O2  positiv
 7HW  chir_02  C3  O1  C4  C2  negativ

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
 7HW  plan-1  O4   0.020
 7HW  plan-1  C22  0.020
 7HW  plan-1  O3   0.020
 7HW  plan-1  C21  0.020
 7HW  plan-1  H21  0.020
 7HW  plan-2  C17  0.020
 7HW  plan-2  C18  0.020
 7HW  plan-2  C20  0.020
 7HW  plan-2  C19  0.020
 7HW  plan-2  H20  0.020
 7HW  plan-2  H26  0.020
 7HW  plan-3  C14  0.020
 7HW  plan-3  C15  0.020
 7HW  plan-3  C16  0.020
 7HW  plan-3  C17  0.020
 7HW  plan-3  H14  0.020
 7HW  plan-3  H16  0.020
 7HW  plan-4  C12  0.020
 7HW  plan-4  C13  0.020
 7HW  plan-4  C14  0.020
 7HW  plan-4  C11  0.020
 7HW  plan-4  H8   0.020
 7HW  plan-4  H10  0.020
 7HW  plan-5  C11  0.020
 7HW  plan-5  C10  0.020
 7HW  plan-5  C9   0.020
 7HW  plan-5  C8   0.020
 7HW  plan-5  H29  0.020
 7HW  plan-5  H30  0.020
 7HW  plan-6  C8   0.020
 7HW  plan-6  C7   0.020
 7HW  plan-6  C5   0.020
 7HW  plan-6  H7   0.020
 7HW  plan-6  H33  0.020
 7HW  plan-6  C6   0.020

