# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 04:02:08 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)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
 LTB  LTB  '(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid'  ligand  55  24  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LTB
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
 LTB  O1    O  O      0  -0.610   5.2251  -4.0713  -0.7466
 LTB  C1    C  C      0   0.411   4.8353  -4.0819   0.4379
 LTB  O2    O  OC    -1  -0.633   4.6291  -5.0965   1.1372
 LTB  C2    C  CH2    0  -0.581   4.6015  -2.7273   1.1296
 LTB  C3    C  CH2    0  -0.404   4.5962  -1.5090   0.2198
 LTB  C4    C  CH2    0  -0.451   4.3542  -0.2191   0.9953
 LTB  C5    C  CH1    0  -0.023   4.2733   1.0287   0.1158
 LTB  O3    O  OH1    0  -0.667   5.4533   1.2359  -0.6408
 LTB  C6    C  C1     0  -0.243   3.9608   2.2352   0.9537
 LTB  C7    C  C1     0  -0.245   2.7876   2.8752   1.0431
 LTB  C8    C  C1     0  -0.272   1.5762   2.5523   0.3184
 LTB  C9    C  C1     0  -0.242   0.4106   3.1970   0.5022
 LTB  C10   C  C1     0  -0.245  -0.7985   2.8788  -0.2259
 LTB  C11   C  C1     0  -0.249  -1.9767   3.4808  -0.0333
 LTB  C12   C  CH1    0  -0.006  -3.2271   3.1198  -0.7766
 LTB  C20   C  CH3    0  -0.662  -4.7754  -5.1181   1.2715
 LTB  O12   O  OH1    0  -0.664  -3.8079   4.2517  -1.3954
 LTB  C19   C  CH2    0  -0.420  -5.6000  -3.8530   1.0775
 LTB  C18   C  CH2    0  -0.408  -4.8862  -2.8090   0.2276
 LTB  C17   C  CH2    0  -0.413  -5.6914  -1.5288   0.0465
 LTB  C16   C  CH2    0  -0.490  -4.9707  -0.4925  -0.8171
 LTB  C15   C  C1     0  -0.201  -5.7768   0.7556  -0.9951
 LTB  C13   C  CH2    0  -0.550  -4.2224   2.3938   0.1401
 LTB  H21C  H  HCH2   0   0.212   3.6620  -2.7778   1.6910
 LTB  H22C  H  HCH2   0   0.221   5.3802  -2.6048   1.8930
 LTB  H31C  H  HCH2   0   0.209   5.5437  -1.4501  -0.3184
 LTB  H32C  H  HCH2   0   0.204   3.8177  -1.6191  -0.5421
 LTB  H41C  H  HCH2   0   0.225   3.4152  -0.2968   1.5526
 LTB  H42C  H  HCH2   0   0.216   5.1399  -0.0803   1.7491
 LTB  H5    H  HCH1   0   0.233   3.4857   0.8687  -0.6257
 LTB  H3    H  HOH1   0   0.442   6.2021   1.2516  -0.0349
 LTB  H6    H  H      0   0.249   4.7784   2.5902   1.5765
 LTB  H7    H  H      0   0.246   2.7189   3.7152   1.7281
 LTB  H8    H  H      0   0.253   1.6102   1.7465  -0.4080
 LTB  H9    H  H      0   0.248   0.3530   3.9995   1.2333
 LTB  H10   H  H      0   0.246  -0.7235   2.0923  -0.9736
 LTB  H11   H  H      0   0.252  -2.0643   4.2625   0.7198
 LTB  H12   H  HCH1   0   0.243  -2.9667   2.4398  -1.5940
 LTB  HA    H  HOH1   0   0.443  -4.1363   4.8400  -0.7068
 LTB  H131  H  HCH2   0   0.251  -3.7157   1.5308   0.5757
 LTB  H132  H  HCH2   0   0.243  -4.4786   3.0501   0.9800
 LTB  H14   H  H      0   0.231  -6.1808   2.7785  -0.7886
 LTB  H15   H  H      0   0.229  -6.7257   0.6210  -1.5091
 LTB  H161  H  HCH2   0   0.227  -3.9931  -0.2731  -0.3822
 LTB  H162  H  HCH2   0   0.231  -4.7725  -0.9329  -1.8007
 LTB  H171  H  HCH2   0   0.213  -6.6613  -1.7658  -0.4039
 LTB  H172  H  HCH2   0   0.216  -5.9090  -1.0917   1.0264
 LTB  H201  H  HCH3   0   0.216  -4.5445  -5.5885   0.3137
 LTB  H202  H  HCH3   0   0.216  -3.8269  -4.8968   1.7649
 LTB  H203  H  HCH3   0   0.226  -5.3017  -5.8527   1.8821
 LTB  H181  H  HCH2   0   0.209  -3.9211  -2.5677   0.6868
 LTB  H182  H  HCH2   0   0.209  -4.6545  -3.2371  -0.7542
 LTB  H191  H  HCH2   0   0.211  -6.5573  -4.1046   0.6108
 LTB  H192  H  HCH2   0   0.211  -5.8434  -3.4197   2.0527
 LTB  C14   C  C1     0  -0.212  -5.4713   1.9844  -0.5795

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
 LTB  O1   C1    deloc   1.247  0.020  1.247
 LTB  C1   O2    deloc   1.249  0.020  1.249
 LTB  C1   C2    single  1.539  0.020  1.539
 LTB  C2   C3    single  1.520  0.020  1.520
 LTB  C3   C4    single  1.524  0.020  1.524
 LTB  C4   C5    single  1.529  0.020  1.529
 LTB  C5   O3    single  1.417  0.020  1.417
 LTB  C5   C6    single  1.502  0.020  1.502
 LTB  C6   C7    double  1.339  0.020  1.339
 LTB  C7   C8    single  1.448  0.020  1.448
 LTB  C8   C9    double  1.345  0.020  1.345
 LTB  C9   C10   single  1.447  0.020  1.447
 LTB  C10  C11   double  1.337  0.020  1.337
 LTB  C11  C12   single  1.499  0.020  1.499
 LTB  C12  O12   single  1.415  0.020  1.415
 LTB  C12  C13   single  1.536  0.020  1.536
 LTB  C13  C14   single  1.498  0.020  1.498
 LTB  C14  C15   double  1.333  0.020  1.333
 LTB  C15  C16   single  1.496  0.020  1.496
 LTB  C16  C17   single  1.530  0.020  1.530
 LTB  C17  C18   single  1.523  0.020  1.523
 LTB  C18  C19   single  1.524  0.020  1.524
 LTB  C19  C20   single  1.523  0.020  1.523
 LTB  C2   H21C  single  0.970  0.020  1.090
 LTB  C2   H22C  single  0.970  0.020  1.090
 LTB  C3   H31C  single  0.970  0.020  1.090
 LTB  C3   H32C  single  0.970  0.020  1.090
 LTB  C4   H41C  single  0.970  0.020  1.090
 LTB  C4   H42C  single  0.970  0.020  1.090
 LTB  C5   H5    single  0.970  0.020  1.090
 LTB  O3   H3    single  0.850  0.020  0.980
 LTB  C6   H6    single  0.930  0.020  1.080
 LTB  C7   H7    single  0.930  0.020  1.080
 LTB  C8   H8    single  0.930  0.020  1.080
 LTB  C9   H9    single  0.930  0.020  1.080
 LTB  C10  H10   single  0.930  0.020  1.080
 LTB  C11  H11   single  0.930  0.020  1.080
 LTB  C12  H12   single  0.970  0.020  1.090
 LTB  O12  HA    single  0.850  0.020  0.980
 LTB  C13  H131  single  0.970  0.020  1.090
 LTB  C13  H132  single  0.970  0.020  1.090
 LTB  C14  H14   single  0.930  0.020  1.080
 LTB  C15  H15   single  0.930  0.020  1.080
 LTB  C16  H161  single  0.970  0.020  1.090
 LTB  C16  H162  single  0.970  0.020  1.090
 LTB  C17  H171  single  0.970  0.020  1.090
 LTB  C17  H172  single  0.970  0.020  1.090
 LTB  C18  H181  single  0.970  0.020  1.090
 LTB  C18  H182  single  0.970  0.020  1.090
 LTB  C19  H191  single  0.970  0.020  1.090
 LTB  C19  H192  single  0.970  0.020  1.090
 LTB  C20  H201  single  0.970  0.020  1.090
 LTB  C20  H202  single  0.970  0.020  1.090
 LTB  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
 LTB  C2    C1   O2    115.99  3.000
 LTB  C2    C1   O1    117.83  3.000
 LTB  O2    C1   O1    126.17  3.000
 LTB  H22C  C2   H21C  104.90  3.000
 LTB  H22C  C2   C3    109.23  3.000
 LTB  H21C  C2   C3    109.91  3.000
 LTB  H22C  C2   C1    107.64  3.000
 LTB  H21C  C2   C1    108.66  3.000
 LTB  C3    C2   C1    115.91  3.000
 LTB  H32C  C3   H31C  106.23  3.000
 LTB  H32C  C3   C4    109.04  3.000
 LTB  H31C  C3   C4    110.06  3.000
 LTB  H32C  C3   C2    109.78  3.000
 LTB  H31C  C3   C2    109.59  3.000
 LTB  C4    C3   C2    111.97  3.000
 LTB  H42C  C4   H41C  105.87  3.000
 LTB  H42C  C4   C5    109.25  3.000
 LTB  H41C  C4   C5    107.78  3.000
 LTB  H42C  C4   C3    110.04  3.000
 LTB  H41C  C4   C3    109.58  3.000
 LTB  C5    C4   C3    113.98  3.000
 LTB  H5    C5   C6    110.25  3.000
 LTB  H5    C5   O3    105.01  3.000
 LTB  C6    C5   O3    110.72  3.000
 LTB  H5    C5   C4    107.98  3.000
 LTB  C6    C5   C4    110.23  3.000
 LTB  O3    C5   C4    112.48  3.000
 LTB  H3    O3   C5    108.29  3.000
 LTB  H6    C6   C7    117.67  3.000
 LTB  H6    C6   C5    115.17  3.000
 LTB  C7    C6   C5    127.11  3.000
 LTB  H7    C7   C8    115.80  3.000
 LTB  H7    C7   C6    117.84  3.000
 LTB  C8    C7   C6    126.36  3.000
 LTB  H8    C8   C9    118.33  3.000
 LTB  H8    C8   C7    118.31  3.000
 LTB  C9    C8   C7    123.36  3.000
 LTB  H9    C9   C10   117.16  3.000
 LTB  H9    C9   C8    119.46  3.000
 LTB  C10   C9   C8    123.38  3.000
 LTB  H10   C10  C11   119.04  3.000
 LTB  H10   C10  C9    116.57  3.000
 LTB  C11   C10  C9    124.39  3.000
 LTB  H11   C11  C12   116.67  3.000
 LTB  H11   C11  C10   119.59  3.000
 LTB  C12   C11  C10   123.73  3.000
 LTB  H12   C12  C13   107.83  3.000
 LTB  H12   C12  O12   105.55  3.000
 LTB  C13   C12  O12   111.92  3.000
 LTB  H12   C12  C11   108.76  3.000
 LTB  C13   C12  C11   111.01  3.000
 LTB  O12   C12  C11   111.52  3.000
 LTB  H203  C20  H202  107.62  3.000
 LTB  H203  C20  H201  107.64  3.000
 LTB  H202  C20  H201  107.46  3.000
 LTB  H203  C20  C19   111.70  3.000
 LTB  H202  C20  C19   111.08  3.000
 LTB  H201  C20  C19   111.15  3.000
 LTB  HA    O12  C12   108.42  3.000
 LTB  H192  C19  H191  106.05  3.000
 LTB  H192  C19  C18   109.27  3.000
 LTB  H191  C19  C18   109.24  3.000
 LTB  H192  C19  C20   109.62  3.000
 LTB  H191  C19  C20   109.70  3.000
 LTB  C18   C19  C20   112.75  3.000
 LTB  H182  C18  H181  105.98  3.000
 LTB  H182  C18  C17   109.48  3.000
 LTB  H181  C18  C17   109.29  3.000
 LTB  H182  C18  C19   109.34  3.000
 LTB  H181  C18  C19   109.26  3.000
 LTB  C17   C18  C19   113.24  3.000
 LTB  H172  C17  H171  106.17  3.000
 LTB  H172  C17  C16   109.18  3.000
 LTB  H171  C17  C16   109.37  3.000
 LTB  H172  C17  C18   109.52  3.000
 LTB  H171  C17  C18   109.59  3.000
 LTB  C16   C17  C18   112.80  3.000
 LTB  H162  C16  H161  106.04  3.000
 LTB  H162  C16  C15   109.02  3.000
 LTB  H161  C16  C15   111.23  3.000
 LTB  H162  C16  C17   108.64  3.000
 LTB  H161  C16  C17   109.45  3.000
 LTB  C15   C16  C17   112.24  3.000
 LTB  H15   C15  C14   117.48  3.000
 LTB  H15   C15  C16   115.03  3.000
 LTB  C14   C15  C16   127.48  3.000
 LTB  H132  C13  H131  106.03  3.000
 LTB  H132  C13  C14   109.67  3.000
 LTB  H131  C13  C14   111.26  3.000
 LTB  H132  C13  C12   109.02  3.000
 LTB  H131  C13  C12   108.13  3.000
 LTB  C14   C13  C12   112.50  3.000
 LTB  H14   C14  C13   115.95  3.000
 LTB  H14   C14  C15   117.69  3.000
 LTB  C13   C14  C15   126.35  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
 LTB  Var_01  C8    C7   C6   C5     -1.64   0.0  2
 LTB  Var_02  C10   C9   C8   C7    179.71   0.0  2
 LTB  Var_03  C12   C11  C10  C9   -178.69   0.0  2
 LTB  Var_04  C13   C14  C15  C16     1.46   0.0  2
 LTB  Var_05  C3    C2   C1   O1     11.99  30.0  3
 LTB  Var_06  C4    C3   C2   C1    179.85  30.0  3
 LTB  Var_07  C5    C4   C3   C2   -177.24  30.0  3
 LTB  Var_08  C9    C8   C7   C6    176.69  30.0  2
 LTB  Var_09  C11   C10  C9   C8    178.05  30.0  2
 LTB  Var_10  C15   C14  C13  C12   103.32  30.0  3
 LTB  Var_11  C17   C18  C19  C20  -179.00  30.0  1
 LTB  Var_12  C16   C17  C18  C19  -179.54  30.0  1
 LTB  Var_13  C15   C16  C17  C18   179.58  30.0  1
 LTB  Var_14  C14   C15  C16  C17   116.39  30.0  1
 LTB  Var_15  H201  C20  C19  C18   -59.79  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
 LTB  chir_01  C5   C4   O3   C6   positiv
 LTB  chir_02  C12  C11  O12  C13  positiv

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
 LTB  plan-1  O1   0.020
 LTB  plan-1  C1   0.020
 LTB  plan-1  O2   0.020
 LTB  plan-1  C2   0.020
 LTB  plan-2  C5   0.020
 LTB  plan-2  C6   0.020
 LTB  plan-2  C7   0.020
 LTB  plan-2  C8   0.020
 LTB  plan-2  H6   0.020
 LTB  plan-2  H7   0.020
 LTB  plan-3  C7   0.020
 LTB  plan-3  C8   0.020
 LTB  plan-3  C9   0.020
 LTB  plan-3  C10  0.020
 LTB  plan-3  H8   0.020
 LTB  plan-3  H9   0.020
 LTB  plan-4  C9   0.020
 LTB  plan-4  C10  0.020
 LTB  plan-4  C11  0.020
 LTB  plan-4  C12  0.020
 LTB  plan-4  H10  0.020
 LTB  plan-4  H11  0.020
 LTB  plan-5  C16  0.020
 LTB  plan-5  C15  0.020
 LTB  plan-5  C13  0.020
 LTB  plan-5  H14  0.020
 LTB  plan-5  H15  0.020
 LTB  plan-5  C14  0.020

