# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 01:34:47 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: (5Z,8Z,11Z,14Z,17R,18R)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic 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/CCCC(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
 7MS  7MS  '(5Z,8Z,11Z,14Z,17R,18R)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid'  ligand  56  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7MS
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
 7MS  C1   C  CH3   0  -0.661   -9.8437   1.5504  -1.3142
 7MS  C2   C  CH2   0  -0.470   -8.8794   0.3714  -1.3079
 7MS  C3   C  CH1   0   0.032   -7.8819   0.4088  -0.1563
 7MS  C4   C  CH1   0   0.038   -6.8849  -0.7560  -0.2156
 7MS  C5   C  CH2   0  -0.546   -5.7477  -0.5799   0.7949
 7MS  C6   C  C1    0  -0.205   -4.7141  -1.6573   0.6939
 7MS  C7   C  C1    0  -0.203   -3.4486  -1.5180   0.3016
 7MS  C8   C  CH2   0  -0.582   -2.7525  -0.2487  -0.1025
 7MS  C9   C  C1    0  -0.204   -1.7910   0.1783   0.9693
 7MS  C10  C  C1    0  -0.204   -0.4604   0.1469   0.9285
 7MS  C11  C  CH2   0  -0.576    0.4100  -0.2835  -0.2167
 7MS  C12  C  C1    0  -0.205    1.1949   0.8820  -0.7452
 7MS  C13  C  C1    0  -0.203    2.5134   1.0642  -0.6985
 7MS  O4   O  OH1   0  -0.598   10.7374   1.3955   1.8224
 7MS  C20  C  C     0   0.549    9.9961   0.5266   1.1400
 7MS  O3   O  O     0  -0.445   10.3302  -0.6175   0.9568
 7MS  C19  C  CH2   0  -0.580    8.7209   1.1493   0.6447
 7MS  C18  C  CH2   0  -0.419    7.8457   0.2021  -0.1581
 7MS  C17  C  CH2   0  -0.491    6.5765   0.8977  -0.6509
 7MS  C16  C  C1    0  -0.206    5.7201  -0.0167  -1.4685
 7MS  C15  C  C1    0  -0.209    4.4506  -0.3555  -1.2499
 7MS  C14  C  CH2   0  -0.578    3.5525   0.1302  -0.1479
 7MS  O2   O  OH1   0  -0.670   -7.5275  -2.0060  -0.0668
 7MS  H1   H  HCH3  0   0.220  -10.4808   1.5591  -0.4300
 7MS  H2   H  HCH3  0   0.218   -9.3068   2.5004  -1.3450
 7MS  H3   H  HCH3  0   0.230  -10.4958   1.5117  -2.1867
 7MS  H4   H  HCH2  0   0.223   -9.4395  -0.5690  -1.2801
 7MS  H5   H  HCH2  0   0.228   -8.3149   0.3578  -2.2443
 7MS  H6   H  HCH1  0   0.215   -7.2987   1.3337  -0.2408
 7MS  H8   H  HCH1  0   0.227   -6.4492  -0.7610  -1.2210
 7MS  H9   H  HCH2  0   0.243   -5.3033   0.4062   0.6476
 7MS  H10  H  HCH2  0   0.242   -6.1705  -0.5735   1.8062
 7MS  H11  H  H     0   0.234   -5.0438  -2.6547   0.9664
 7MS  H13  H  H     0   0.236   -2.8191  -2.4031   0.2921
 7MS  H15  H  HCH2  0   0.254   -2.2352  -0.4090  -1.0506
 7MS  H16  H  HCH2  0   0.253   -3.4753   0.5521  -0.2747
 7MS  H17  H  H     0   0.239   -2.2593   0.5218   1.8873
 7MS  H18  H  H     0   0.239    0.0794   0.4864   1.8080
 7MS  H19  H  HCH2  0   0.253    1.0752  -1.0813   0.1212
 7MS  H20  H  HCH2  0   0.252   -0.1921  -0.7085  -1.0229
 7MS  H21  H  H     0   0.239    0.5940   1.6704  -1.1898
 7MS  H23  H  H     0   0.239    2.9098   1.9820  -1.1233
 7MS  H25  H  HOH1  0   0.478   11.5498   0.9672   2.1307
 7MS  H26  H  HCH2  0   0.278    8.1748   1.5357   1.5113
 7MS  H27  H  HCH2  0   0.277    8.9803   2.0311   0.0499
 7MS  H28  H  HCH2  0   0.231    8.4029  -0.1856  -1.0148
 7MS  H29  H  HCH2  0   0.234    7.5711  -0.6626   0.4506
 7MS  H30  H  HCH2  0   0.235    6.0245   1.3012   0.2005
 7MS  H31  H  HCH2  0   0.236    6.8637   1.7606  -1.2625
 7MS  H32  H  H     0   0.233    6.2121  -0.4539  -2.3338
 7MS  H33  H  H     0   0.237    3.9790  -1.0351  -1.9540
 7MS  H34  H  HCH2  0   0.253    4.1275   0.6497   0.6223
 7MS  H35  H  HCH2  0   0.252    3.0856  -0.7277   0.3399
 7MS  H36  H  HOH1  0   0.440   -7.7943  -2.1005   0.8540
 7MS  O1   O  OH1   0  -0.674   -8.5223   0.4709   1.1052
 7MS  H7   H  HOH1  0   0.444   -9.2736  -0.1312   1.1003

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
 7MS  C16  C15  double  1.332  0.020  1.332
 7MS  C16  C17  single  1.496  0.020  1.496
 7MS  C15  C14  single  1.502  0.020  1.502
 7MS  C17  C18  single  1.529  0.020  1.529
 7MS  C14  C13  single  1.502  0.020  1.502
 7MS  C18  C19  single  1.519  0.020  1.519
 7MS  O3   C20  double  1.206  0.020  1.206
 7MS  C13  C12  double  1.332  0.020  1.332
 7MS  C19  C20  single  1.503  0.020  1.503
 7MS  C20  O4   single  1.331  0.020  1.331
 7MS  C12  C11  single  1.501  0.020  1.501
 7MS  C11  C10  single  1.501  0.020  1.501
 7MS  C10  C9   double  1.332  0.020  1.332
 7MS  C7   C8   single  1.503  0.020  1.503
 7MS  C7   C6   double  1.332  0.020  1.332
 7MS  C9   C8   single  1.502  0.020  1.502
 7MS  C6   C5   single  1.496  0.020  1.496
 7MS  C5   C4   single  1.532  0.020  1.532
 7MS  C4   C3   single  1.534  0.020  1.534
 7MS  C4   O2   single  1.413  0.020  1.413
 7MS  C3   C2   single  1.524  0.020  1.524
 7MS  C2   C1   single  1.523  0.020  1.523
 7MS  C1   H1   single  0.970  0.020  1.090
 7MS  C1   H2   single  0.970  0.020  1.090
 7MS  C1   H3   single  0.970  0.020  1.090
 7MS  C2   H4   single  0.970  0.020  1.090
 7MS  C2   H5   single  0.970  0.020  1.090
 7MS  C3   H6   single  0.970  0.020  1.090
 7MS  C4   H8   single  0.970  0.020  1.090
 7MS  C5   H9   single  0.970  0.020  1.090
 7MS  C5   H10  single  0.970  0.020  1.090
 7MS  C6   H11  single  0.930  0.020  1.080
 7MS  C7   H13  single  0.930  0.020  1.080
 7MS  C8   H15  single  0.970  0.020  1.090
 7MS  C8   H16  single  0.970  0.020  1.090
 7MS  C9   H17  single  0.930  0.020  1.080
 7MS  C10  H18  single  0.930  0.020  1.080
 7MS  C11  H19  single  0.970  0.020  1.090
 7MS  C11  H20  single  0.970  0.020  1.090
 7MS  C12  H21  single  0.930  0.020  1.080
 7MS  C13  H23  single  0.930  0.020  1.080
 7MS  O4   H25  single  0.850  0.020  0.980
 7MS  C19  H26  single  0.970  0.020  1.090
 7MS  C19  H27  single  0.970  0.020  1.090
 7MS  C18  H28  single  0.970  0.020  1.090
 7MS  C18  H29  single  0.970  0.020  1.090
 7MS  C17  H30  single  0.970  0.020  1.090
 7MS  C17  H31  single  0.970  0.020  1.090
 7MS  C16  H32  single  0.930  0.020  1.080
 7MS  C15  H33  single  0.930  0.020  1.080
 7MS  C14  H34  single  0.970  0.020  1.090
 7MS  C14  H35  single  0.970  0.020  1.090
 7MS  O2   H36  single  0.850  0.020  0.980
 7MS  C3   O1   single  1.416  0.020  1.416
 7MS  O1   H7   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
 7MS  H3   C1   H2   107.61  3.000
 7MS  H3   C1   H1   107.45  3.000
 7MS  H2   C1   H1   107.67  3.000
 7MS  H3   C1   C2   110.77  3.000
 7MS  H2   C1   C2   111.25  3.000
 7MS  H1   C1   C2   111.89  3.000
 7MS  H5   C2   H4   105.97  3.000
 7MS  H5   C2   C3   108.03  3.000
 7MS  H4   C2   C3   109.68  3.000
 7MS  H5   C2   C1   109.44  3.000
 7MS  H4   C2   C1   109.95  3.000
 7MS  C3   C2   C1   113.49  3.000
 7MS  O1   C3   H6   105.79  3.000
 7MS  O1   C3   C4   111.20  3.000
 7MS  H6   C3   C4   106.96  3.000
 7MS  O1   C3   C2   112.22  3.000
 7MS  H6   C3   C2   108.09  3.000
 7MS  C4   C3   C2   112.18  3.000
 7MS  H8   C4   O2   105.87  3.000
 7MS  H8   C4   C5   108.10  3.000
 7MS  O2   C4   C5   111.70  3.000
 7MS  H8   C4   C3   107.29  3.000
 7MS  O2   C4   C3   111.83  3.000
 7MS  C5   C4   C3   111.70  3.000
 7MS  H10  C5   H9   106.03  3.000
 7MS  H10  C5   C6   109.45  3.000
 7MS  H9   C5   C6   111.11  3.000
 7MS  H10  C5   C4   108.84  3.000
 7MS  H9   C5   C4   108.49  3.000
 7MS  C6   C5   C4   112.68  3.000
 7MS  H11  C6   C7   117.30  3.000
 7MS  H11  C6   C5   115.78  3.000
 7MS  C7   C6   C5   126.92  3.000
 7MS  H13  C7   C8   114.67  3.000
 7MS  H13  C7   C6   117.90  3.000
 7MS  C8   C7   C6   127.40  3.000
 7MS  H16  C8   H15  106.51  3.000
 7MS  H16  C8   C9   109.13  3.000
 7MS  H15  C8   C9   110.98  3.000
 7MS  H16  C8   C7   110.80  3.000
 7MS  H15  C8   C7   109.20  3.000
 7MS  C9   C8   C7   110.17  3.000
 7MS  H17  C9   C10  117.66  3.000
 7MS  H17  C9   C8   114.64  3.000
 7MS  C10  C9   C8   127.67  3.000
 7MS  H18  C10  C11  114.78  3.000
 7MS  H18  C10  C9   117.66  3.000
 7MS  C11  C10  C9   127.55  3.000
 7MS  H20  C11  H19  106.25  3.000
 7MS  H20  C11  C12  109.30  3.000
 7MS  H19  C11  C12  110.95  3.000
 7MS  H20  C11  C10  110.79  3.000
 7MS  H19  C11  C10  109.06  3.000
 7MS  C12  C11  C10  110.42  3.000
 7MS  H21  C12  C13  117.55  3.000
 7MS  H21  C12  C11  114.73  3.000
 7MS  C13  C12  C11  127.70  3.000
 7MS  H23  C13  C14  114.60  3.000
 7MS  H23  C13  C12  117.59  3.000
 7MS  C14  C13  C12  127.79  3.000
 7MS  H25  O4   C20  109.98  3.000
 7MS  C19  C20  O3   125.31  3.000
 7MS  C19  C20  O4   111.78  3.000
 7MS  O3   C20  O4   122.90  3.000
 7MS  H27  C19  H26  105.30  3.000
 7MS  H27  C19  C18  110.59  3.000
 7MS  H26  C19  C18  110.55  3.000
 7MS  H27  C19  C20  108.16  3.000
 7MS  H26  C19  C20  107.97  3.000
 7MS  C18  C19  C20  113.87  3.000
 7MS  H29  C18  H28  106.51  3.000
 7MS  H29  C18  C17  109.33  3.000
 7MS  H28  C18  C17  109.38  3.000
 7MS  H29  C18  C19  110.11  3.000
 7MS  H28  C18  C19  109.98  3.000
 7MS  C17  C18  C19  111.40  3.000
 7MS  H31  C17  H30  106.06  3.000
 7MS  H31  C17  C16  109.04  3.000
 7MS  H30  C17  C16  111.26  3.000
 7MS  H31  C17  C18  108.70  3.000
 7MS  H30  C17  C18  109.66  3.000
 7MS  C16  C17  C18  111.92  3.000
 7MS  H32  C16  C15  117.37  3.000
 7MS  H32  C16  C17  114.94  3.000
 7MS  C15  C16  C17  127.69  3.000
 7MS  H33  C15  C14  114.72  3.000
 7MS  H33  C15  C16  117.81  3.000
 7MS  C14  C15  C16  127.44  3.000
 7MS  H35  C14  H34  106.48  3.000
 7MS  H35  C14  C15  109.23  3.000
 7MS  H34  C14  C15  110.87  3.000
 7MS  H35  C14  C13  110.89  3.000
 7MS  H34  C14  C13  109.08  3.000
 7MS  C15  C14  C13  110.24  3.000
 7MS  H36  O2   C4   108.26  3.000
 7MS  H7   O1   C3   108.72  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
 7MS  CONST_01  H25  O4   C20  O3      0.00   0.0  0
 7MS  Var_01    C8   C7   C6   C5      1.43   0.0  2
 7MS  Var_02    C11  C10  C9   C8      2.08   0.0  2
 7MS  Var_03    C14  C13  C12  C11     2.27   0.0  2
 7MS  Var_04    C14  C15  C16  C17     1.95   0.0  2
 7MS  Var_05    C7   C6   C5   C4    113.27  30.0  1
 7MS  Var_06    C9   C8   C7   C6    107.02  30.0  3
 7MS  Var_07    C10  C9   C8   C7    108.88  30.0  1
 7MS  Var_08    C12  C11  C10  C9    114.01  30.0  2
 7MS  Var_09    C13  C12  C11  C10   113.40  30.0  1
 7MS  Var_10    C15  C14  C13  C12   114.71  30.0  1
 7MS  Var_11    C16  C15  C14  C13   108.05  30.0  1
 7MS  Var_12    C18  C19  C20  O4    179.22  30.0  2
 7MS  Var_13    C17  C18  C19  C20  -179.14  30.0  2
 7MS  Var_14    C16  C17  C18  C19   178.75  30.0  1
 7MS  Var_15    C15  C16  C17  C18   122.48  30.0  1
 7MS  Var_16    H1   C1   C2   C3    -63.54  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
 7MS  chir_01  C3  C4  C2  O1  negativ
 7MS  chir_02  C4  O2  C3  C5  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
 7MS  plan-1  O4   0.020
 7MS  plan-1  C20  0.020
 7MS  plan-1  O3   0.020
 7MS  plan-1  C19  0.020
 7MS  plan-1  H25  0.020
 7MS  plan-2  C17  0.020
 7MS  plan-2  C16  0.020
 7MS  plan-2  C15  0.020
 7MS  plan-2  C14  0.020
 7MS  plan-2  H32  0.020
 7MS  plan-2  H33  0.020
 7MS  plan-3  C11  0.020
 7MS  plan-3  C12  0.020
 7MS  plan-3  C13  0.020
 7MS  plan-3  C14  0.020
 7MS  plan-3  H21  0.020
 7MS  plan-3  H23  0.020
 7MS  plan-4  C8   0.020
 7MS  plan-4  C9   0.020
 7MS  plan-4  C10  0.020
 7MS  plan-4  C11  0.020
 7MS  plan-4  H17  0.020
 7MS  plan-4  H18  0.020
 7MS  plan-5  C5   0.020
 7MS  plan-5  C6   0.020
 7MS  plan-5  C7   0.020
 7MS  plan-5  C8   0.020
 7MS  plan-5  H11  0.020
 7MS  plan-5  H13  0.020

