# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 04:19:43 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 1,3-dihydroxypropan-2-yl icosanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCC(=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
 G2A  G2A  '1,3-dihydroxypropan-2-yl icosanoate'  ligand  73  27  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G2A
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
 G2A  C01   C  C     0   0.609   -8.2060  -0.3997  -0.4059
 G2A  O01   O  O     0  -0.455   -8.2572  -1.5493  -0.7676
 G2A  C02   C  CH2   0  -0.583   -6.9368   0.3819  -0.1955
 G2A  C03   C  CH2   0  -0.417   -5.6742  -0.4515  -0.3404
 G2A  O03   O  O2    0  -0.465   -9.2775   0.3444  -0.1578
 G2A  C04   C  CH2   0  -0.415   -4.4136   0.3838  -0.1573
 G2A  C05   C  CH2   0  -0.412   -3.1379  -0.4392  -0.2808
 G2A  C06   C  CH2   0  -0.412   -1.8695   0.3892  -0.1222
 G2A  C07   C  CH2   0  -0.412   -0.5951  -0.4398  -0.2215
 G2A  C08   C  CH2   0  -0.412    0.6757   0.3893  -0.0858
 G2A  C09   C  CH2   0  -0.412    1.9490  -0.4447  -0.1542
 G2A  C10   C  CH2   0  -0.412    3.2203   0.3880  -0.0479
 G2A  C11   C  CH2   0  -0.412    4.4939  -0.4479  -0.0794
 G2A  C12   C  CH2   0  -0.412    5.7641   0.3899  -0.0032
 G2A  C13   C  CH2   0  -0.412    7.0394  -0.4440  -0.0055
 G2A  C14   C  CH2   0  -0.412    8.3074   0.3994   0.0450
 G2A  C15   C  CH2   0  -0.412    9.5856  -0.4299   0.0623
 G2A  C16   C  CH2   0  -0.411   10.8504   0.4192   0.0965
 G2A  C17   C  CH2   0  -0.412   12.1318  -0.4048   0.1211
 G2A  C18   C  CH2   0  -0.406   13.3933   0.4493   0.1466
 G2A  C19   C  CH2   0  -0.419   14.6790  -0.3684   0.1721
 G2A  C20   C  CH3   0  -0.662   15.9285   0.5016   0.1926
 G2A  C23   C  CH2   0  -0.175  -10.9608  -1.0965   0.8603
 G2A  CAS   C  CH2   0  -0.170  -11.5313   0.9173  -0.6308
 G2A  CBA   C  CH1   0  -0.033  -10.5841  -0.2240  -0.3262
 G2A  O27   O  OH1   0  -0.660  -10.7702  -0.4084   2.0694
 G2A  O26   O  OH1   0  -0.660  -11.5917   1.8356   0.4292
 G2A  H021  H  HCH2  0   0.273   -6.9328   1.2093  -0.9135
 G2A  H022  H  HCH2  0   0.269   -6.9771   0.8538   0.7909
 G2A  H031  H  HCH2  0   0.223   -5.6815  -1.2634   0.3925
 G2A  H032  H  HCH2  0   0.223   -5.6541  -0.9258  -1.3251
 G2A  H041  H  HCH2  0   0.212   -4.3998   1.1902  -0.8990
 G2A  H042  H  HCH2  0   0.212   -4.4356   0.8737   0.8224
 G2A  HBA   H  HCH1  0   0.256  -10.6006  -0.8703  -1.2097
 G2A  H051  H  HCH2  0   0.208   -3.1476  -1.2364   0.4709
 G2A  H052  H  HCH2  0   0.208   -3.1232  -0.9420  -1.2543
 G2A  H061  H  HCH2  0   0.207   -1.8521   1.1757  -0.8850
 G2A  H062  H  HCH2  0   0.207   -1.8904   0.9059   0.8440
 G2A  H071  H  HCH2  0   0.206   -0.6073  -1.2151   0.5529
 G2A  H072  H  HCH2  0   0.206   -0.5809  -0.9710  -1.1800
 G2A  H081  H  HCH2  0   0.206    0.6975   1.1511  -0.8732
 G2A  H082  H  HCH2  0   0.206    0.6533   0.9370   0.8633
 G2A  H091  H  HCH2  0   0.206    1.9353  -1.1918   0.6475
 G2A  H092  H  HCH2  0   0.206    1.9635  -1.0101  -1.0930
 G2A  H101  H  HCH2  0   0.206    3.2451   1.1175  -0.8653
 G2A  H102  H  HCH2  0   0.206    3.1956   0.9735   0.8784
 G2A  H111  H  HCH2  0   0.206    4.4785  -1.1619   0.7518
 G2A  H112  H  HCH2  0   0.206    4.5112  -1.0506  -0.9947
 G2A  H121  H  HCH2  0   0.206    5.7871   1.0899  -0.8461
 G2A  H122  H  HCH2  0   0.206    5.7380   1.0080   0.9016
 G2A  H131  H  HCH2  0   0.206    7.0251  -1.1305   0.8486
 G2A  H132  H  HCH2  0   0.206    7.0595  -1.0758  -0.9009
 G2A  H141  H  HCH2  0   0.206    8.3265   1.0760  -0.8170
 G2A  H142  H  HCH2  0   0.206    8.2805   1.0422   0.9324
 G2A  H151  H  HCH2  0   0.206    9.5728  -1.0986   0.9304
 G2A  H152  H  HCH2  0   0.206    9.6090  -1.0799  -0.8198
 G2A  H161  H  HCH2  0   0.206   10.8639   1.0836  -0.7750
 G2A  H162  H  HCH2  0   0.206   10.8236   1.0743   0.9748
 G2A  H171  H  HCH2  0   0.206   12.1222  -1.0651   0.9958
 G2A  H172  H  HCH2  0   0.206   12.1573  -1.0634  -0.7545
 G2A  H181  H  HCH2  0   0.205   13.4024   1.1092  -0.7286
 G2A  H182  H  HCH2  0   0.205   13.3671   1.1094   1.0213
 G2A  H191  H  HCH2  0   0.210   14.6732  -1.0246   1.0481
 G2A  H192  H  HCH2  0   0.210   14.7050  -1.0288  -0.7005
 G2A  H201  H  HCH3  0   0.215   15.9738   1.1442  -0.6889
 G2A  H202  H  HCH3  0   0.215   15.9417   1.1485   1.0720
 G2A  H203  H  HCH3  0   0.225   16.8391  -0.0984   0.2106
 G2A  H231  H  HCH2  0   0.205  -12.0053  -1.4044   0.7126
 G2A  H232  H  HCH2  0   0.217  -10.3598  -2.0122   0.8242
 G2A  H27   H  HOH1  0   0.454  -10.8861  -1.0410   2.7836
 G2A  H26   H  HOH1  0   0.455  -12.1183   2.5842   0.1354
 G2A  HAS1  H  HCH2  0   0.215  -11.1988   1.3931  -1.5627
 G2A  HAS2  H  HCH2  0   0.202  -12.5096   0.4663  -0.8450

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
 G2A  C01  O01   double  1.206  0.020  1.206
 G2A  C01  C02   single  1.505  0.020  1.505
 G2A  C01  O03   single  1.328  0.020  1.328
 G2A  C02  C03   single  1.520  0.020  1.520
 G2A  C03  C04   single  1.523  0.020  1.523
 G2A  O03  CBA   single  1.435  0.020  1.435
 G2A  C04  C05   single  1.523  0.020  1.523
 G2A  C05  C06   single  1.523  0.020  1.523
 G2A  C06  C07   single  1.524  0.020  1.524
 G2A  C07  C08   single  1.523  0.020  1.523
 G2A  C08  C09   single  1.524  0.020  1.524
 G2A  C09  C10   single  1.523  0.020  1.523
 G2A  C10  C11   single  1.524  0.020  1.524
 G2A  C11  C12   single  1.524  0.020  1.524
 G2A  C12  C13   single  1.524  0.020  1.524
 G2A  C13  C14   single  1.524  0.020  1.524
 G2A  C14  C15   single  1.524  0.020  1.524
 G2A  C15  C16   single  1.524  0.020  1.524
 G2A  C16  C17   single  1.524  0.020  1.524
 G2A  C17  C18   single  1.524  0.020  1.524
 G2A  C18  C19   single  1.524  0.020  1.524
 G2A  C19  C20   single  1.523  0.020  1.523
 G2A  C23  O27   single  1.404  0.020  1.404
 G2A  C23  CBA   single  1.520  0.020  1.520
 G2A  O26  CAS   single  1.404  0.020  1.404
 G2A  CBA  CAS   single  1.514  0.020  1.514
 G2A  C02  H021  single  0.970  0.020  1.090
 G2A  C02  H022  single  0.970  0.020  1.090
 G2A  C03  H031  single  0.970  0.020  1.090
 G2A  C03  H032  single  0.970  0.020  1.090
 G2A  C04  H041  single  0.970  0.020  1.090
 G2A  C04  H042  single  0.970  0.020  1.090
 G2A  CBA  HBA   single  0.970  0.020  1.090
 G2A  C05  H051  single  0.970  0.020  1.090
 G2A  C05  H052  single  0.970  0.020  1.090
 G2A  C06  H061  single  0.970  0.020  1.090
 G2A  C06  H062  single  0.970  0.020  1.090
 G2A  C07  H071  single  0.970  0.020  1.090
 G2A  C07  H072  single  0.970  0.020  1.090
 G2A  C08  H081  single  0.970  0.020  1.090
 G2A  C08  H082  single  0.970  0.020  1.090
 G2A  C09  H091  single  0.970  0.020  1.090
 G2A  C09  H092  single  0.970  0.020  1.090
 G2A  C10  H101  single  0.970  0.020  1.090
 G2A  C10  H102  single  0.970  0.020  1.090
 G2A  C11  H111  single  0.970  0.020  1.090
 G2A  C11  H112  single  0.970  0.020  1.090
 G2A  C12  H121  single  0.970  0.020  1.090
 G2A  C12  H122  single  0.970  0.020  1.090
 G2A  C13  H131  single  0.970  0.020  1.090
 G2A  C13  H132  single  0.970  0.020  1.090
 G2A  C14  H141  single  0.970  0.020  1.090
 G2A  C14  H142  single  0.970  0.020  1.090
 G2A  C15  H151  single  0.970  0.020  1.090
 G2A  C15  H152  single  0.970  0.020  1.090
 G2A  C16  H161  single  0.970  0.020  1.090
 G2A  C16  H162  single  0.970  0.020  1.090
 G2A  C17  H171  single  0.970  0.020  1.090
 G2A  C17  H172  single  0.970  0.020  1.090
 G2A  C18  H181  single  0.970  0.020  1.090
 G2A  C18  H182  single  0.970  0.020  1.090
 G2A  C19  H191  single  0.970  0.020  1.090
 G2A  C19  H192  single  0.970  0.020  1.090
 G2A  C20  H201  single  0.970  0.020  1.090
 G2A  C20  H202  single  0.970  0.020  1.090
 G2A  C20  H203  single  0.970  0.020  1.090
 G2A  C23  H231  single  0.970  0.020  1.090
 G2A  C23  H232  single  0.970  0.020  1.090
 G2A  O27  H27   single  0.850  0.020  0.980
 G2A  O26  H26   single  0.850  0.020  0.980
 G2A  CAS  HAS1  single  0.970  0.020  1.090
 G2A  CAS  HAS2  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
 G2A  O03   C01  C02   111.30  3.000
 G2A  O03   C01  O01   123.77  3.000
 G2A  C02   C01  O01   124.93  3.000
 G2A  H022  C02  H021  105.38  3.000
 G2A  H022  C02  C03   110.67  3.000
 G2A  H021  C02  C03   110.40  3.000
 G2A  H022  C02  C01   108.60  3.000
 G2A  H021  C02  C01   107.68  3.000
 G2A  C03   C02  C01   113.73  3.000
 G2A  H032  C03  H031  106.36  3.000
 G2A  H032  C03  C04   109.33  3.000
 G2A  H031  C03  C04   109.40  3.000
 G2A  H032  C03  C02   109.82  3.000
 G2A  H031  C03  C02   109.73  3.000
 G2A  C04   C03  C02   112.05  3.000
 G2A  CBA   O03  C01   119.40  3.000
 G2A  H042  C04  H041  106.05  3.000
 G2A  H042  C04  C05   109.32  3.000
 G2A  H041  C04  C05   109.40  3.000
 G2A  H042  C04  C03   109.64  3.000
 G2A  H041  C04  C03   109.43  3.000
 G2A  C05   C04  C03   112.77  3.000
 G2A  H052  C05  H051  106.00  3.000
 G2A  H052  C05  C06   109.32  3.000
 G2A  H051  C05  C06   109.36  3.000
 G2A  H052  C05  C04   109.34  3.000
 G2A  H051  C05  C04   109.27  3.000
 G2A  C06   C05  C04   113.28  3.000
 G2A  H062  C06  H061  106.00  3.000
 G2A  H062  C06  C07   109.26  3.000
 G2A  H061  C06  C07   109.38  3.000
 G2A  H062  C06  C05   109.41  3.000
 G2A  H061  C06  C05   109.34  3.000
 G2A  C07   C06  C05   113.20  3.000
 G2A  H072  C07  H071  105.97  3.000
 G2A  H072  C07  C08   109.32  3.000
 G2A  H071  C07  C08   109.35  3.000
 G2A  H072  C07  C06   109.36  3.000
 G2A  H071  C07  C06   109.25  3.000
 G2A  C08   C07  C06   113.32  3.000
 G2A  H082  C08  H081  105.98  3.000
 G2A  H082  C08  C09   109.23  3.000
 G2A  H081  C08  C09   109.37  3.000
 G2A  H082  C08  C07   109.39  3.000
 G2A  H081  C08  C07   109.33  3.000
 G2A  C09   C08  C07   113.28  3.000
 G2A  H092  C09  H091  105.97  3.000
 G2A  H092  C09  C10   109.31  3.000
 G2A  H091  C09  C10   109.39  3.000
 G2A  H092  C09  C08   109.38  3.000
 G2A  H091  C09  C08   109.26  3.000
 G2A  C10   C09  C08   113.27  3.000
 G2A  H102  C10  H101  105.98  3.000
 G2A  H102  C10  C11   109.23  3.000
 G2A  H101  C10  C11   109.32  3.000
 G2A  H102  C10  C09   109.40  3.000
 G2A  H101  C10  C09   109.31  3.000
 G2A  C11   C10  C09   113.34  3.000
 G2A  H112  C11  H111  105.98  3.000
 G2A  H112  C11  C12   109.33  3.000
 G2A  H111  C11  C12   109.39  3.000
 G2A  H112  C11  C10   109.40  3.000
 G2A  H111  C11  C10   109.27  3.000
 G2A  C12   C11  C10   113.21  3.000
 G2A  H122  C12  H121  105.97  3.000
 G2A  H122  C12  C13   109.26  3.000
 G2A  H121  C12  C13   109.32  3.000
 G2A  H122  C12  C11   109.36  3.000
 G2A  H121  C12  C11   109.29  3.000
 G2A  C13   C12  C11   113.38  3.000
 G2A  H132  C13  H131  106.01  3.000
 G2A  H132  C13  C14   109.32  3.000
 G2A  H131  C13  C14   109.38  3.000
 G2A  H132  C13  C12   109.39  3.000
 G2A  H131  C13  C12   109.31  3.000
 G2A  C14   C13  C12   113.17  3.000
 G2A  H142  C14  H141  105.98  3.000
 G2A  H142  C14  C15   109.30  3.000
 G2A  H141  C14  C15   109.29  3.000
 G2A  H142  C14  C13   109.33  3.000
 G2A  H141  C14  C13   109.27  3.000
 G2A  C15   C14  C13   113.40  3.000
 G2A  H152  C15  H151  106.02  3.000
 G2A  H152  C15  C16   109.32  3.000
 G2A  H151  C15  C16   109.39  3.000
 G2A  H152  C15  C14   109.36  3.000
 G2A  H151  C15  C14   109.35  3.000
 G2A  C16   C15  C14   113.16  3.000
 G2A  H162  C16  H161  105.98  3.000
 G2A  H162  C16  C17   109.32  3.000
 G2A  H161  C16  C17   109.29  3.000
 G2A  H162  C16  C15   109.31  3.000
 G2A  H161  C16  C15   109.28  3.000
 G2A  C17   C16  C15   113.39  3.000
 G2A  H172  C17  H171  106.01  3.000
 G2A  H172  C17  C18   109.33  3.000
 G2A  H171  C17  C18   109.37  3.000
 G2A  H172  C17  C16   109.37  3.000
 G2A  H171  C17  C16   109.35  3.000
 G2A  C18   C17  C16   113.16  3.000
 G2A  H182  C18  H181  105.95  3.000
 G2A  H182  C18  C19   109.27  3.000
 G2A  H181  C18  C19   109.23  3.000
 G2A  H182  C18  C17   109.34  3.000
 G2A  H181  C18  C17   109.33  3.000
 G2A  C19   C18  C17   113.45  3.000
 G2A  H192  C19  H191  106.05  3.000
 G2A  H192  C19  C20   109.63  3.000
 G2A  H191  C19  C20   109.64  3.000
 G2A  H192  C19  C18   109.29  3.000
 G2A  H191  C19  C18   109.31  3.000
 G2A  C20   C19  C18   112.70  3.000
 G2A  H203  C20  H202  107.61  3.000
 G2A  H203  C20  H201  107.60  3.000
 G2A  H202  C20  H201  107.52  3.000
 G2A  H203  C20  C19   111.78  3.000
 G2A  H202  C20  C19   111.06  3.000
 G2A  H201  C20  C19   111.07  3.000
 G2A  H232  C23  H231  106.42  3.000
 G2A  H232  C23  O27   111.30  3.000
 G2A  H231  C23  O27   112.46  3.000
 G2A  H232  C23  CBA   108.54  3.000
 G2A  H231  C23  CBA   106.95  3.000
 G2A  O27   C23  CBA   110.93  3.000
 G2A  HAS2  CAS  HAS1  106.39  3.000
 G2A  HAS2  CAS  O26   112.18  3.000
 G2A  HAS1  CAS  O26   111.75  3.000
 G2A  HAS2  CAS  CBA   106.67  3.000
 G2A  HAS1  CAS  CBA   107.94  3.000
 G2A  O26   CAS  CBA   111.60  3.000
 G2A  HBA   CBA  CAS   105.86  3.000
 G2A  HBA   CBA  C23   106.70  3.000
 G2A  CAS   CBA  C23   115.76  3.000
 G2A  HBA   CBA  O03   110.02  3.000
 G2A  CAS   CBA  O03   107.13  3.000
 G2A  C23   CBA  O03   111.19  3.000
 G2A  H27   O27  C23   107.52  3.000
 G2A  H26   O26  CAS   107.59  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
 G2A  Var_01  C04   C03  C02  C01  178.46  30.0  3
 G2A  Var_02  C23   CBA  O03  C01   79.13  30.0  3
 G2A  Var_03  C03   C02  C01  O01   -6.08  30.0  3
 G2A  Var_04  C05   C04  C03  C02  179.23  30.0  3
 G2A  Var_05  C06   C05  C04  C03  179.06  30.0  3
 G2A  Var_06  O27   C23  CBA  O03   51.01  30.0  2
 G2A  Var_07  O26   CAS  CBA  O03  -62.00  30.0  3
 G2A  Var_08  C07   C06  C05  C04  178.98  30.0  3
 G2A  Var_09  C08   C07  C06  C05  179.06  30.0  3
 G2A  Var_10  C09   C08  C07  C06  178.72  30.0  3
 G2A  Var_11  C10   C09  C08  C07  178.79  30.0  3
 G2A  Var_12  C11   C10  C09  C08  178.49  30.0  3
 G2A  Var_13  C12   C11  C10  C09  178.75  30.0  3
 G2A  Var_14  C13   C12  C11  C10  178.81  30.0  3
 G2A  Var_15  C14   C13  C12  C11  178.95  30.0  3
 G2A  Var_16  C15   C14  C13  C12  179.21  30.0  3
 G2A  Var_17  C16   C15  C14  C13  179.33  30.0  3
 G2A  Var_18  C17   C16  C15  C14  179.70  30.0  3
 G2A  Var_19  C18   C17  C16  C15  179.65  30.0  3
 G2A  Var_20  C19   C18  C17  C16  179.97  30.0  3
 G2A  Var_21  C20   C19  C18  C17  179.81  30.0  3
 G2A  Var_22  H201  C20  C19  C18  -59.80  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
 G2A  plan-1  C01  0.020
 G2A  plan-1  O01  0.020
 G2A  plan-1  C02  0.020
 G2A  plan-1  O03  0.020

