# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 23:09:11 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: (2R)-3-hydroxypropane-1,2-diyl dihexanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC
#
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
 FGJ  FGJ  '(2R)-3-hydroxypropane-1,2-diyl dihexanoate'  ligand  48  20  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FGJ
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
 FGJ  C4   C  CH2   0  -0.582  -3.2930   0.1617  -0.0369
 FGJ  C2   C  CH2   0  -0.409  -5.3347   1.6126  -0.3422
 FGJ  C6   C  CH2   0  -0.189  -0.6142  -2.1569   0.9518
 FGJ  C5   C  C     0   0.609  -2.5916  -0.8917   0.7763
 FGJ  C8   C  CH2   0  -0.172   0.5190  -3.0963  -1.1526
 FGJ  C    C  CH3   0  -0.662  -7.3830   3.0814  -0.6539
 FGJ  O4   O  O     0  -0.451   3.3606  -2.1011   0.2030
 FGJ  C10  C  CH2   0  -0.584   3.1843   0.2870  -0.0599
 FGJ  C11  C  CH2   0  -0.417   4.6950   0.4025   0.0686
 FGJ  C12  C  CH2   0  -0.409   5.1701   1.8426  -0.0734
 FGJ  C13  C  CH2   0  -0.418   6.6813   1.9849   0.0650
 FGJ  C14  C  CH3   0  -0.662   7.1540   3.4244  -0.0807
 FGJ  O3   O  O2    0  -0.466   1.3401  -1.1518   0.0626
 FGJ  C7   C  CH1   0  -0.054   0.6691  -2.4102   0.1924
 FGJ  O1   O  O2    0  -0.447  -1.4028  -1.1899   0.2656
 FGJ  O    O  O     0  -0.456  -3.0329  -1.4112   1.7714
 FGJ  C3   C  CH2   0  -0.417  -4.6652   0.5345   0.5005
 FGJ  C1   C  CH2   0  -0.419  -6.7033   2.0147   0.1930
 FGJ  H1   H  HCH2  0   0.273  -2.6460   1.0438  -0.0783
 FGJ  H2   H  HCH2  0   0.272  -3.3654  -0.1943  -1.0696
 FGJ  H3   H  HCH2  0   0.211  -4.6888   2.4961  -0.3860
 FGJ  H4   H  HCH2  0   0.211  -5.4369   1.2605  -1.3747
 FGJ  H5   H  HCH2  0   0.246  -1.1520  -3.1028   1.0511
 FGJ  H6   H  HCH2  0   0.255  -0.3782  -1.8013   1.9581
 FGJ  H7   H  HCH2  0   0.220   1.5189  -3.3549  -1.5202
 FGJ  H8   H  HCH2  0   0.208   0.0029  -4.0488  -0.9672
 FGJ  H9   H  HCH3  0   0.216  -6.7732   3.9845  -0.7197
 FGJ  H10  H  HCH3  0   0.217  -7.5541   2.7264  -1.6718
 FGJ  H11  H  HCH3  0   0.227  -8.3496   3.3656  -0.2367
 FGJ  H12  H  HCH2  0   0.275   2.8523   0.6696  -1.0309
 FGJ  H13  H  HCH2  0   0.271   2.6849   0.9129   0.6860
 FGJ  H14  H  HCH2  0   0.224   5.0132   0.0095   1.0385
 FGJ  H15  H  HCH2  0   0.224   5.1792  -0.2167  -0.6912
 FGJ  H16  H  HCH2  0   0.211   4.8568   2.2393  -1.0456
 FGJ  H17  H  HCH2  0   0.211   4.6787   2.4661   0.6815
 FGJ  H18  H  HCH2  0   0.212   6.9932   1.5919   1.0375
 FGJ  H19  H  HCH2  0   0.212   7.1734   1.3600  -0.6864
 FGJ  H20  H  HCH3  0   0.227   8.2366   3.5041   0.0253
 FGJ  H21  H  HCH3  0   0.216   6.8880   3.8303  -1.0588
 FGJ  H22  H  HCH3  0   0.216   6.7015   4.0680   0.6762
 FGJ  H23  H  HCH1  0   0.271   1.2533  -3.0888   0.8218
 FGJ  H24  H  HOH1  0   0.457  -0.1142  -2.6948  -2.9266
 FGJ  H25  H  HCH2  0   0.224  -5.3056  -0.3511   0.5308
 FGJ  H26  H  HCH2  0   0.223  -4.5751   0.8856   1.5321
 FGJ  H27  H  HCH2  0   0.212  -7.3440   1.1293   0.2466
 FGJ  H28  H  HCH2  0   0.212  -6.5972   2.3743   1.2212
 FGJ  O2   O  OH1   0  -0.658  -0.1730  -2.2809  -2.0610
 FGJ  C9   C  C     0   0.611   2.6711  -1.1197   0.0834

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
 FGJ  O    C5   double  1.206  0.020  1.206
 FGJ  C5   O1   single  1.328  0.020  1.328
 FGJ  C5   C4   single  1.504  0.020  1.504
 FGJ  O1   C6   single  1.424  0.020  1.424
 FGJ  C4   C3   single  1.520  0.020  1.520
 FGJ  C3   C2   single  1.523  0.020  1.523
 FGJ  C8   O2   single  1.403  0.020  1.403
 FGJ  C8   C7   single  1.517  0.020  1.517
 FGJ  C6   C7   single  1.513  0.020  1.513
 FGJ  C7   O3   single  1.432  0.020  1.432
 FGJ  C2   C1   single  1.524  0.020  1.524
 FGJ  C1   C    single  1.522  0.020  1.522
 FGJ  O3   C9   single  1.332  0.020  1.332
 FGJ  O4   C9   double  1.205  0.020  1.205
 FGJ  C9   C10  single  1.504  0.020  1.504
 FGJ  C10  C11  single  1.521  0.020  1.521
 FGJ  C11  C12  single  1.523  0.020  1.523
 FGJ  C12  C13  single  1.524  0.020  1.524
 FGJ  C13  C14  single  1.522  0.020  1.522
 FGJ  C4   H1   single  0.970  0.020  1.090
 FGJ  C4   H2   single  0.970  0.020  1.090
 FGJ  C2   H3   single  0.970  0.020  1.090
 FGJ  C2   H4   single  0.970  0.020  1.090
 FGJ  C6   H5   single  0.970  0.020  1.090
 FGJ  C6   H6   single  0.970  0.020  1.090
 FGJ  C8   H7   single  0.970  0.020  1.090
 FGJ  C8   H8   single  0.970  0.020  1.090
 FGJ  C    H9   single  0.970  0.020  1.090
 FGJ  C    H10  single  0.970  0.020  1.090
 FGJ  C    H11  single  0.970  0.020  1.090
 FGJ  C10  H12  single  0.970  0.020  1.090
 FGJ  C10  H13  single  0.970  0.020  1.090
 FGJ  C11  H14  single  0.970  0.020  1.090
 FGJ  C11  H15  single  0.970  0.020  1.090
 FGJ  C12  H16  single  0.970  0.020  1.090
 FGJ  C12  H17  single  0.970  0.020  1.090
 FGJ  C13  H18  single  0.970  0.020  1.090
 FGJ  C13  H19  single  0.970  0.020  1.090
 FGJ  C14  H20  single  0.970  0.020  1.090
 FGJ  C14  H21  single  0.970  0.020  1.090
 FGJ  C14  H22  single  0.970  0.020  1.090
 FGJ  C7   H23  single  0.970  0.020  1.090
 FGJ  O2   H24  single  0.850  0.020  0.980
 FGJ  C3   H25  single  0.970  0.020  1.090
 FGJ  C3   H26  single  0.970  0.020  1.090
 FGJ  C1   H27  single  0.970  0.020  1.090
 FGJ  C1   H28  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
 FGJ  H2   C4   H1   105.39  3.000
 FGJ  H2   C4   C3   110.71  3.000
 FGJ  H1   C4   C3   110.44  3.000
 FGJ  H2   C4   C5   108.24  3.000
 FGJ  H1   C4   C5   108.00  3.000
 FGJ  C3   C4   C5   113.67  3.000
 FGJ  H4   C2   H3   106.06  3.000
 FGJ  H4   C2   C1   109.40  3.000
 FGJ  H3   C2   C1   109.32  3.000
 FGJ  H4   C2   C3   109.56  3.000
 FGJ  H3   C2   C3   109.50  3.000
 FGJ  C1   C2   C3   112.78  3.000
 FGJ  H6   C6   H5   107.71  3.000
 FGJ  H6   C6   O1   110.02  3.000
 FGJ  H5   C6   O1   111.05  3.000
 FGJ  H6   C6   C7   109.48  3.000
 FGJ  H5   C6   C7   108.56  3.000
 FGJ  O1   C6   C7   109.98  3.000
 FGJ  O    C5   O1   123.24  3.000
 FGJ  O1   C5   C4   111.52  3.000
 FGJ  O    C5   C4   125.24  3.000
 FGJ  H8   C8   H7   106.29  3.000
 FGJ  H8   C8   O2   112.41  3.000
 FGJ  H7   C8   O2   111.71  3.000
 FGJ  H8   C8   C7   106.78  3.000
 FGJ  H7   C8   C7   108.28  3.000
 FGJ  O2   C8   C7   111.10  3.000
 FGJ  H11  C    H10  107.61  3.000
 FGJ  H11  C    H9   107.61  3.000
 FGJ  H10  C    H9   107.48  3.000
 FGJ  H11  C    C1   111.44  3.000
 FGJ  H10  C    C1   111.16  3.000
 FGJ  H9   C    C1   111.33  3.000
 FGJ  H13  C10  H12  105.44  3.000
 FGJ  H13  C10  C11  110.63  3.000
 FGJ  H12  C10  C11  110.46  3.000
 FGJ  H13  C10  C9   108.32  3.000
 FGJ  H12  C10  C9   107.92  3.000
 FGJ  C11  C10  C9   113.69  3.000
 FGJ  H15  C11  H14  106.50  3.000
 FGJ  H15  C11  C12  109.42  3.000
 FGJ  H14  C11  C12  109.37  3.000
 FGJ  H15  C11  C10  109.77  3.000
 FGJ  H14  C11  C10  109.68  3.000
 FGJ  C12  C11  C10  111.95  3.000
 FGJ  H17  C12  H16  106.09  3.000
 FGJ  H17  C12  C13  109.21  3.000
 FGJ  H16  C12  C13  109.28  3.000
 FGJ  H17  C12  C11  109.51  3.000
 FGJ  H16  C12  C11  109.63  3.000
 FGJ  C13  C12  C11  112.89  3.000
 FGJ  H19  C13  H18  106.08  3.000
 FGJ  H19  C13  C14  109.55  3.000
 FGJ  H18  C13  C14  109.64  3.000
 FGJ  H19  C13  C12  109.29  3.000
 FGJ  H18  C13  C12  109.26  3.000
 FGJ  C14  C13  C12  112.80  3.000
 FGJ  H22  C14  H21  107.52  3.000
 FGJ  H22  C14  H20  107.51  3.000
 FGJ  H21  C14  H20  107.57  3.000
 FGJ  H22  C14  C13  111.25  3.000
 FGJ  H21  C14  C13  111.20  3.000
 FGJ  H20  C14  C13  111.59  3.000
 FGJ  C7   O3   C9   119.22  3.000
 FGJ  H23  C7   O3   110.30  3.000
 FGJ  H23  C7   C8   106.39  3.000
 FGJ  O3   C7   C8   111.31  3.000
 FGJ  H23  C7   C6   105.54  3.000
 FGJ  O3   C7   C6   107.21  3.000
 FGJ  C8   C7   C6   115.90  3.000
 FGJ  C5   O1   C6   117.58  3.000
 FGJ  H26  C3   H25  106.39  3.000
 FGJ  H26  C3   C2   109.32  3.000
 FGJ  H25  C3   C2   109.34  3.000
 FGJ  H26  C3   C4   109.75  3.000
 FGJ  H25  C3   C4   109.87  3.000
 FGJ  C2   C3   C4   112.01  3.000
 FGJ  H28  C1   H27  106.06  3.000
 FGJ  H28  C1   C    109.62  3.000
 FGJ  H27  C1   C    109.44  3.000
 FGJ  H28  C1   C2   109.25  3.000
 FGJ  H27  C1   C2   109.25  3.000
 FGJ  C    C1   C2   112.99  3.000
 FGJ  H24  O2   C8   107.61  3.000
 FGJ  O3   C9   C10  111.22  3.000
 FGJ  C10  C9   O4   125.15  3.000
 FGJ  O3   C9   O4   123.62  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
 FGJ  Var_01  C1   C2   C3   C4   -179.15  30.0  3
 FGJ  Var_02  C5   C4   C3   C2    179.42  30.0  1
 FGJ  Var_03  O    C5   O1   C6     -1.07  30.0  1
 FGJ  Var_04  C7   C6   O1   C5    177.43  30.0  3
 FGJ  Var_05  C3   C2   C1   C    -179.39  30.0  1
 FGJ  Var_06  C11  C10  C9   O4     -4.62  30.0  3
 FGJ  Var_07  C12  C11  C10  C9   -179.62  30.0  3
 FGJ  Var_08  C13  C12  C11  C10   179.47  30.0  3
 FGJ  Var_09  C14  C13  C12  C11   179.86  30.0  3
 FGJ  Var_10  C3   C4   C5   O1    179.64  30.0  3
 FGJ  Var_11  H9   C    C1   C2    -58.60  30.0  3
 FGJ  Var_12  H20  C14  C13  C12   179.78  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
 FGJ  chir_01  C7  C8  C6  O3  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
 FGJ  plan-1  C4   0.020
 FGJ  plan-1  C5   0.020
 FGJ  plan-1  O1   0.020
 FGJ  plan-1  O    0.020
 FGJ  plan-2  O4   0.020
 FGJ  plan-2  C10  0.020
 FGJ  plan-2  O3   0.020
 FGJ  plan-2  C9   0.020

