# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 07:40:52 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 1,3-dihydroxypropan-2-yl octadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
#
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
 2JT  2JT  '1,3-dihydroxypropan-2-yl octadecanoate'  ligand  67  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2JT
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
 2JT  C10  C  CH2   0  -0.417   -4.4589  -0.4641  -0.3526
 2JT  C13  C  CH2   0  -0.412   -0.6588   0.3927  -0.1162
 2JT  C15  C  CH2   0  -0.412    1.8863   0.4036  -0.0685
 2JT  C17  C  CH2   0  -0.412    4.4312   0.4109  -0.0162
 2JT  C20  C  CH2   0  -0.412    8.2521  -0.4134   0.0118
 2JT  C21  C  CH2   0  -0.411    9.5192   0.4283   0.0979
 2JT  C22  C  CH2   0  -0.412   10.7972  -0.4015   0.0974
 2JT  C24  C  CH2   0  -0.419   13.3438  -0.3795   0.1729
 2JT  O01  O  O     0  -0.456   -7.0364  -1.5681  -0.8012
 2JT  C02  C  C     0   0.610   -6.9910  -0.4218  -0.4282
 2JT  O03  O  O2    0  -0.464   -8.0655   0.3153  -0.1743
 2JT  C04  C  CH1   0  -0.033   -9.3703  -0.2536  -0.3542
 2JT  C05  C  CH2   0  -0.174   -9.7505  -1.1394   0.8208
 2JT  O06  O  OH1   0  -0.660   -9.5717  -0.4618   2.0375
 2JT  C07  C  CH2   0  -0.170  -10.3176   0.8901  -0.6504
 2JT  O08  O  OH1   0  -0.660  -10.3809   1.7986   0.4178
 2JT  C09  C  CH2   0  -0.583   -5.7255   0.3634  -0.2090
 2JT  C11  C  CH2   0  -0.415   -3.2027   0.3759  -0.1613
 2JT  C12  C  CH2   0  -0.412   -1.9227  -0.4398  -0.2883
 2JT  C14  C  CH2   0  -0.412    0.6199  -0.4281  -0.2263
 2JT  C16  C  CH2   0  -0.412    3.1635  -0.4228  -0.1537
 2JT  C18  C  CH2   0  -0.412    5.7077  -0.4189  -0.0760
 2JT  C19  C  CH2   0  -0.412    6.9755   0.4183   0.0367
 2JT  C23  C  CH2   0  -0.406   12.0621   0.4452   0.1628
 2JT  C25  C  CH3   0  -0.662   14.5973   0.4829   0.2331
 2JT  H1   H  HCH2  0   0.223   -4.4656  -1.2790   0.3770
 2JT  H2   H  HCH2  0   0.223   -4.4334  -0.9340  -1.3392
 2JT  H3   H  HCH2  0   0.207   -0.6445   1.1901  -0.8678
 2JT  H4   H  HCH2  0   0.207   -0.6836   0.8955   0.8572
 2JT  H5   H  HCH2  0   0.206    1.9063   1.1838  -0.8378
 2JT  H6   H  HCH2  0   0.206    1.8593   0.9288   0.8931
 2JT  H7   H  HCH2  0   0.206    4.4538   1.1698  -0.8063
 2JT  H8   H  HCH2  0   0.206    4.4031   0.9620   0.9309
 2JT  H9   H  HCH2  0   0.206    8.2770  -1.0139  -0.9048
 2JT  H10  H  HCH2  0   0.206    8.2338  -1.1291   0.8415
 2JT  H11  H  HCH2  0   0.206    9.5440   1.1321  -0.7418
 2JT  H12  H  HCH2  0   0.206    9.4865   1.0421   1.0053
 2JT  H13  H  HCH2  0   0.206   10.7793  -1.0951   0.9456
 2JT  H14  H  HCH2  0   0.206   10.8248  -1.0259  -0.8030
 2JT  H15  H  HCH2  0   0.210   13.3267  -1.0634   1.0271
 2JT  H16  H  HCH2  0   0.210   13.3743  -1.0115  -0.7204
 2JT  H17  H  HCH1  0   0.256   -9.3831  -0.8897  -1.2452
 2JT  H18  H  HCH2  0   0.204  -10.7925  -1.4508   0.6625
 2JT  H19  H  HCH2  0   0.216   -9.1449  -2.0519   0.7804
 2JT  H20  H  HOH1  0   0.454   -9.6868  -1.1019   2.7451
 2JT  H21  H  HCH2  0   0.215   -9.9830   1.3745  -1.5771
 2JT  H22  H  HCH2  0   0.202  -11.2953   0.4409  -0.8712
 2JT  H23  H  HOH1  0   0.455  -10.9109   2.5476   0.1310
 2JT  H24  H  HCH2  0   0.269   -5.7713   0.8321   0.7787
 2JT  H25  H  HCH2  0   0.273   -5.7221   1.1932  -0.9243
 2JT  H26  H  HCH2  0   0.212   -3.1913   1.1873  -0.8976
 2JT  H27  H  HCH2  0   0.212   -3.2289   0.8592   0.8214
 2JT  H28  H  HCH2  0   0.208   -1.9026  -0.9324  -1.2670
 2JT  H29  H  HCH2  0   0.208   -1.9313  -1.2449   0.4550
 2JT  H30  H  HCH2  0   0.206    0.6084  -1.2193   0.5319
 2JT  H31  H  HCH2  0   0.206    0.6402  -0.9396  -1.1954
 2JT  H32  H  HCH2  0   0.206    3.1485  -1.1924   0.6263
 2JT  H33  H  HCH2  0   0.206    3.1850  -0.9609  -1.1082
 2JT  H34  H  HCH2  0   0.206    5.6918  -1.1648   0.7267
 2JT  H35  H  HCH2  0   0.206    5.7294  -0.9854  -1.0141
 2JT  H36  H  HCH2  0   0.206    6.9438   1.0037   0.9628
 2JT  H37  H  HCH2  0   0.206    7.0021   1.1477  -0.7806
 2JT  H38  H  HCH2  0   0.206   12.0825   1.1334  -0.6900
 2JT  H39  H  HCH2  0   0.205   12.0313   1.0761   1.0587
 2JT  H40  H  HCH3  0   0.215   14.6525   1.1560  -0.6249
 2JT  H41  H  HCH3  0   0.215   14.6071   1.0985   1.1348
 2JT  H42  H  HCH3  0   0.225   15.5049  -0.1219   0.2367

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
 2JT  C21  C22  single  1.524  0.020  1.524
 2JT  C21  C20  single  1.524  0.020  1.524
 2JT  C19  C20  single  1.524  0.020  1.524
 2JT  C19  C18  single  1.524  0.020  1.524
 2JT  C17  C16  single  1.523  0.020  1.523
 2JT  C17  C18  single  1.524  0.020  1.524
 2JT  C22  C23  single  1.524  0.020  1.524
 2JT  C23  C24  single  1.524  0.020  1.524
 2JT  C16  C15  single  1.524  0.020  1.524
 2JT  C24  C25  single  1.523  0.020  1.523
 2JT  C15  C14  single  1.523  0.020  1.523
 2JT  C14  C13  single  1.523  0.020  1.523
 2JT  C13  C12  single  1.523  0.020  1.523
 2JT  O01  C02  double  1.206  0.020  1.206
 2JT  C05  O06  single  1.404  0.020  1.404
 2JT  C05  C04  single  1.520  0.020  1.520
 2JT  C12  C11  single  1.523  0.020  1.523
 2JT  C02  O03  single  1.328  0.020  1.328
 2JT  C02  C09  single  1.505  0.020  1.505
 2JT  O03  C04  single  1.435  0.020  1.435
 2JT  C07  O08  single  1.404  0.020  1.404
 2JT  C07  C04  single  1.514  0.020  1.514
 2JT  C09  C10  single  1.520  0.020  1.520
 2JT  C11  C10  single  1.523  0.020  1.523
 2JT  C10  H1   single  0.970  0.020  1.090
 2JT  C10  H2   single  0.970  0.020  1.090
 2JT  C13  H3   single  0.970  0.020  1.090
 2JT  C13  H4   single  0.970  0.020  1.090
 2JT  C15  H5   single  0.970  0.020  1.090
 2JT  C15  H6   single  0.970  0.020  1.090
 2JT  C17  H7   single  0.970  0.020  1.090
 2JT  C17  H8   single  0.970  0.020  1.090
 2JT  C20  H9   single  0.970  0.020  1.090
 2JT  C20  H10  single  0.970  0.020  1.090
 2JT  C21  H11  single  0.970  0.020  1.090
 2JT  C21  H12  single  0.970  0.020  1.090
 2JT  C22  H13  single  0.970  0.020  1.090
 2JT  C22  H14  single  0.970  0.020  1.090
 2JT  C24  H15  single  0.970  0.020  1.090
 2JT  C24  H16  single  0.970  0.020  1.090
 2JT  C04  H17  single  0.970  0.020  1.090
 2JT  C05  H18  single  0.970  0.020  1.090
 2JT  C05  H19  single  0.970  0.020  1.090
 2JT  O06  H20  single  0.850  0.020  0.980
 2JT  C07  H21  single  0.970  0.020  1.090
 2JT  C07  H22  single  0.970  0.020  1.090
 2JT  O08  H23  single  0.850  0.020  0.980
 2JT  C09  H24  single  0.970  0.020  1.090
 2JT  C09  H25  single  0.970  0.020  1.090
 2JT  C11  H26  single  0.970  0.020  1.090
 2JT  C11  H27  single  0.970  0.020  1.090
 2JT  C12  H28  single  0.970  0.020  1.090
 2JT  C12  H29  single  0.970  0.020  1.090
 2JT  C14  H30  single  0.970  0.020  1.090
 2JT  C14  H31  single  0.970  0.020  1.090
 2JT  C16  H32  single  0.970  0.020  1.090
 2JT  C16  H33  single  0.970  0.020  1.090
 2JT  C18  H34  single  0.970  0.020  1.090
 2JT  C18  H35  single  0.970  0.020  1.090
 2JT  C19  H36  single  0.970  0.020  1.090
 2JT  C19  H37  single  0.970  0.020  1.090
 2JT  C23  H38  single  0.970  0.020  1.090
 2JT  C23  H39  single  0.970  0.020  1.090
 2JT  C25  H40  single  0.970  0.020  1.090
 2JT  C25  H41  single  0.970  0.020  1.090
 2JT  C25  H42  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
 2JT  H2   C10  H1   106.37  3.000
 2JT  H2   C10  C11  109.34  3.000
 2JT  H1   C10  C11  109.40  3.000
 2JT  H2   C10  C09  109.80  3.000
 2JT  H1   C10  C09  109.73  3.000
 2JT  C11  C10  C09  112.04  3.000
 2JT  H4   C13  H3   106.00  3.000
 2JT  H4   C13  C14  109.29  3.000
 2JT  H3   C13  C14  109.36  3.000
 2JT  H4   C13  C12  109.41  3.000
 2JT  H3   C13  C12  109.33  3.000
 2JT  C14  C13  C12  113.19  3.000
 2JT  H6   C15  H5   105.98  3.000
 2JT  H6   C15  C16  109.25  3.000
 2JT  H5   C15  C16  109.37  3.000
 2JT  H6   C15  C14  109.39  3.000
 2JT  H5   C15  C14  109.33  3.000
 2JT  C16  C15  C14  113.26  3.000
 2JT  H8   C17  H7   105.98  3.000
 2JT  H8   C17  C18  109.22  3.000
 2JT  H7   C17  C18  109.36  3.000
 2JT  H8   C17  C16  109.38  3.000
 2JT  H7   C17  C16  109.33  3.000
 2JT  C18  C17  C16  113.30  3.000
 2JT  H10  C20  H9   106.00  3.000
 2JT  H10  C20  C19  109.27  3.000
 2JT  H9   C20  C19  109.38  3.000
 2JT  H10  C20  C21  109.39  3.000
 2JT  H9   C20  C21  109.33  3.000
 2JT  C19  C20  C21  113.22  3.000
 2JT  H12  C21  H11  105.99  3.000
 2JT  H12  C21  C22  109.28  3.000
 2JT  H11  C21  C22  109.30  3.000
 2JT  H12  C21  C20  109.35  3.000
 2JT  H11  C21  C20  109.29  3.000
 2JT  C22  C21  C20  113.36  3.000
 2JT  H14  C22  H13  106.01  3.000
 2JT  H14  C22  C23  109.33  3.000
 2JT  H13  C22  C23  109.39  3.000
 2JT  H14  C22  C21  109.37  3.000
 2JT  H13  C22  C21  109.32  3.000
 2JT  C23  C22  C21  113.18  3.000
 2JT  H16  C24  H15  106.06  3.000
 2JT  H16  C24  C25  109.65  3.000
 2JT  H15  C24  C25  109.63  3.000
 2JT  H16  C24  C23  109.30  3.000
 2JT  H15  C24  C23  109.28  3.000
 2JT  C25  C24  C23  112.71  3.000
 2JT  C09  C02  O03  111.28  3.000
 2JT  C09  C02  O01  124.92  3.000
 2JT  O03  C02  O01  123.79  3.000
 2JT  C04  O03  C02  119.47  3.000
 2JT  H17  C04  C07  105.80  3.000
 2JT  H17  C04  C05  106.72  3.000
 2JT  C07  C04  C05  115.78  3.000
 2JT  H17  C04  O03  110.07  3.000
 2JT  C07  C04  O03  107.09  3.000
 2JT  C05  C04  O03  111.20  3.000
 2JT  H19  C05  H18  106.42  3.000
 2JT  H19  C05  O06  111.32  3.000
 2JT  H18  C05  O06  112.48  3.000
 2JT  H19  C05  C04  108.57  3.000
 2JT  H18  C05  C04  106.91  3.000
 2JT  O06  C05  C04  110.91  3.000
 2JT  H20  O06  C05  107.54  3.000
 2JT  H22  C07  H21  106.38  3.000
 2JT  H22  C07  O08  112.18  3.000
 2JT  H21  C07  O08  111.75  3.000
 2JT  H22  C07  C04  106.70  3.000
 2JT  H21  C07  C04  107.92  3.000
 2JT  O08  C07  C04  111.61  3.000
 2JT  H23  O08  C07  107.58  3.000
 2JT  H25  C09  H24  105.37  3.000
 2JT  H25  C09  C02  107.62  3.000
 2JT  H24  C09  C02  108.65  3.000
 2JT  H25  C09  C10  110.37  3.000
 2JT  H24  C09  C10  110.69  3.000
 2JT  C02  C09  C10  113.76  3.000
 2JT  H27  C11  H26  106.04  3.000
 2JT  H27  C11  C12  109.34  3.000
 2JT  H26  C11  C12  109.38  3.000
 2JT  H27  C11  C10  109.65  3.000
 2JT  H26  C11  C10  109.43  3.000
 2JT  C12  C11  C10  112.78  3.000
 2JT  H29  C12  H28  106.01  3.000
 2JT  H29  C12  C11  109.29  3.000
 2JT  H28  C12  C11  109.31  3.000
 2JT  H29  C12  C13  109.35  3.000
 2JT  H28  C12  C13  109.35  3.000
 2JT  C11  C12  C13  113.28  3.000
 2JT  H31  C14  H30  105.96  3.000
 2JT  H31  C14  C15  109.33  3.000
 2JT  H30  C14  C15  109.34  3.000
 2JT  H31  C14  C13  109.33  3.000
 2JT  H30  C14  C13  109.28  3.000
 2JT  C15  C14  C13  113.34  3.000
 2JT  H33  C16  H32  105.98  3.000
 2JT  H33  C16  C17  109.33  3.000
 2JT  H32  C16  C17  109.35  3.000
 2JT  H33  C16  C15  109.36  3.000
 2JT  H32  C16  C15  109.25  3.000
 2JT  C17  C16  C15  113.31  3.000
 2JT  H35  C18  H34  105.99  3.000
 2JT  H35  C18  C19  109.32  3.000
 2JT  H34  C18  C19  109.38  3.000
 2JT  H35  C18  C17  109.37  3.000
 2JT  H34  C18  C17  109.26  3.000
 2JT  C19  C18  C17  113.27  3.000
 2JT  H37  C19  H36  105.98  3.000
 2JT  H37  C19  C18  109.31  3.000
 2JT  H36  C19  C18  109.39  3.000
 2JT  H37  C19  C20  109.32  3.000
 2JT  H36  C19  C20  109.24  3.000
 2JT  C18  C19  C20  113.33  3.000
 2JT  H39  C23  H38  105.96  3.000
 2JT  H39  C23  C24  109.25  3.000
 2JT  H38  C23  C24  109.22  3.000
 2JT  H39  C23  C22  109.37  3.000
 2JT  H38  C23  C22  109.33  3.000
 2JT  C24  C23  C22  113.44  3.000
 2JT  H42  C25  H41  107.60  3.000
 2JT  H42  C25  H40  107.61  3.000
 2JT  H41  C25  H40  107.52  3.000
 2JT  H42  C25  C24  111.78  3.000
 2JT  H41  C25  C24  111.06  3.000
 2JT  H40  C25  C24  111.08  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
 2JT  Var_01  O01  C02  C09  C10   -6.43  30.0  2
 2JT  Var_02  C13  C12  C11  C10  179.28  30.0  1
 2JT  Var_03  C16  C15  C14  C13  178.96  30.0  1
 2JT  Var_04  C18  C17  C16  C15  178.95  30.0  1
 2JT  Var_05  C12  C13  C14  C15  179.43  30.0  3
 2JT  Var_06  C14  C15  C16  C17  179.16  30.0  3
 2JT  Var_07  C20  C19  C18  C17  178.57  30.0  1
 2JT  Var_08  C23  C22  C21  C20  179.15  30.0  3
 2JT  Var_09  C24  C23  C22  C21  179.58  30.0  3
 2JT  Var_10  C18  C19  C20  C21  178.90  30.0  1
 2JT  Var_11  C19  C20  C21  C22  179.01  30.0  3
 2JT  Var_12  C25  C24  C23  C22  179.78  30.0  3
 2JT  Var_13  C05  C04  O03  C02   79.27  30.0  3
 2JT  Var_14  C11  C10  C09  C02  178.42  30.0  3
 2JT  Var_15  O06  C05  C04  O03   51.27  30.0  2
 2JT  Var_16  O08  C07  C04  O03  -61.85  30.0  2
 2JT  Var_17  C09  C02  O03  C04  178.72  30.0  1
 2JT  Var_18  C12  C11  C10  C09  179.44  30.0  1
 2JT  Var_19  C14  C13  C12  C11  179.28  30.0  1
 2JT  Var_20  C19  C18  C17  C16  178.98  30.0  3
 2JT  Var_21  H40  C25  C24  C23  -59.63  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
 2JT  plan-1  O01  0.020
 2JT  plan-1  C02  0.020
 2JT  plan-1  O03  0.020
 2JT  plan-1  C09  0.020

