# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 01:42:48 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 2-hydroxypropane-1,3-diyl dibutanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=O)OCC(O)COC(=O)CCC
#
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
 J3G  J3G  '2-hydroxypropane-1,3-diyl dibutanoate'  ligand  36  16  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_J3G
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
 J3G  C    C  CH3   0  -0.665   7.1284  -0.8255   0.6727
 J3G  C2   C  CH2   0  -0.573   4.6788  -0.4594   0.2271
 J3G  O2   O  O2    0  -0.460  -2.3613  -0.0727  -0.0430
 J3G  C3   C  C     0   0.605   3.5834   0.4935  -0.1659
 J3G  O3   O  O     0  -0.451  -3.7249   1.6259  -0.5237
 J3G  C7   C  C     0   0.605  -3.5616   0.4907  -0.1531
 J3G  C8   C  CH2   0  -0.573  -4.6563  -0.4645   0.2366
 J3G  C9   C  CH2   0  -0.423  -6.0388   0.1684   0.2633
 J3G  C10  C  CH3   0  -0.665  -7.1060  -0.8344   0.6783
 J3G  C6   C  CH2   0  -0.186  -1.2240   0.7223  -0.3691
 J3G  C5   C  CH1   0  -0.062   0.0111  -0.1350  -0.1485
 J3G  O4   O  OH1   0  -0.651   0.0090  -1.2984  -0.9344
 J3G  C4   C  CH2   0  -0.185   1.2446   0.7225  -0.3784
 J3G  O1   O  O2    0  -0.460   2.3834  -0.0687  -0.0482
 J3G  O5   O  O     0  -0.452   3.7461   1.6260  -0.5455
 J3G  C1   C  CH2   0  -0.423   6.0598   0.1762   0.2586
 J3G  H1   H  HCH3  0   0.221   6.9224  -1.2417   1.6604
 J3G  H2   H  HCH3  0   0.221   7.1872  -1.6584  -0.0302
 J3G  H3   H  HCH3  0   0.233   8.1114  -0.3558   0.7109
 J3G  H4   H  HCH2  0   0.270   4.4295  -0.8875   1.2026
 J3G  H5   H  HCH2  0   0.275   4.6614  -1.3009  -0.4740
 J3G  H6   H  HCH2  0   0.275  -4.6349  -1.3069  -0.4631
 J3G  H7   H  HCH2  0   0.270  -4.4092  -0.8904   1.2138
 J3G  H8   H  HCH2  0   0.227  -6.0426   1.0143   0.9543
 J3G  H9   H  HCH2  0   0.228  -6.2801   0.5722  -0.7221
 J3G  H10  H  HCH3  0   0.221  -7.1594  -1.6712  -0.0204
 J3G  H11  H  HCH3  0   0.220  -6.9025  -1.2446   1.6690
 J3G  H12  H  HCH3  0   0.233  -8.0906  -0.3676   0.7100
 J3G  H13  H  HCH2  0   0.241  -1.2816   1.0621  -1.4081
 J3G  H14  H  HCH2  0   0.245  -1.1870   1.6076   0.2708
 J3G  H15  H  HCH1  0   0.253   0.0150  -0.4745   0.8921
 J3G  H16  H  HOH1  0   0.448  -0.0069  -1.0485  -1.8654
 J3G  H17  H  HCH2  0   0.241   1.2991   1.0523  -1.4208
 J3G  H18  H  HCH2  0   0.244   1.2077   1.6132   0.2538
 J3G  H19  H  HCH2  0   0.227   6.0604   1.0200   0.9524
 J3G  H20  H  HCH2  0   0.228   6.3024   0.5837  -0.7249

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
 J3G  C    C1   single  1.522  0.020  1.522
 J3G  C1   C2   single  1.521  0.020  1.521
 J3G  O5   C3   double  1.205  0.020  1.205
 J3G  C2   C3   single  1.504  0.020  1.504
 J3G  C3   O1   single  1.330  0.020  1.330
 J3G  C4   O1   single  1.425  0.020  1.425
 J3G  C4   C5   single  1.520  0.020  1.520
 J3G  C5   O4   single  1.404  0.020  1.404
 J3G  C5   C6   single  1.520  0.020  1.520
 J3G  C6   O2   single  1.425  0.020  1.425
 J3G  O2   C7   single  1.331  0.020  1.331
 J3G  C9   C10  single  1.522  0.020  1.522
 J3G  C9   C8   single  1.521  0.020  1.521
 J3G  C7   O3   double  1.205  0.020  1.205
 J3G  C7   C8   single  1.504  0.020  1.504
 J3G  C    H1   single  0.970  0.020  1.090
 J3G  C    H2   single  0.970  0.020  1.090
 J3G  C    H3   single  0.970  0.020  1.090
 J3G  C2   H4   single  0.970  0.020  1.090
 J3G  C2   H5   single  0.970  0.020  1.090
 J3G  C8   H6   single  0.970  0.020  1.090
 J3G  C8   H7   single  0.970  0.020  1.090
 J3G  C9   H8   single  0.970  0.020  1.090
 J3G  C9   H9   single  0.970  0.020  1.090
 J3G  C10  H10  single  0.970  0.020  1.090
 J3G  C10  H11  single  0.970  0.020  1.090
 J3G  C10  H12  single  0.970  0.020  1.090
 J3G  C6   H13  single  0.970  0.020  1.090
 J3G  C6   H14  single  0.970  0.020  1.090
 J3G  C5   H15  single  0.970  0.020  1.090
 J3G  O4   H16  single  0.850  0.020  0.980
 J3G  C4   H17  single  0.970  0.020  1.090
 J3G  C4   H18  single  0.970  0.020  1.090
 J3G  C1   H19  single  0.970  0.020  1.090
 J3G  C1   H20  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
 J3G  H3   C    H2   107.63  3.000
 J3G  H3   C    H1   107.63  3.000
 J3G  H2   C    H1   107.57  3.000
 J3G  H3   C    C1   111.04  3.000
 J3G  H2   C    C1   111.40  3.000
 J3G  H1   C    C1   111.39  3.000
 J3G  H5   C2   H4   105.46  3.000
 J3G  H5   C2   C1   110.42  3.000
 J3G  H4   C2   C1   110.61  3.000
 J3G  H5   C2   C3   107.93  3.000
 J3G  H4   C2   C3   108.35  3.000
 J3G  C1   C2   C3   113.71  3.000
 J3G  C6   O2   C7   117.69  3.000
 J3G  O5   C3   O1   123.14  3.000
 J3G  O1   C3   C2   111.47  3.000
 J3G  O5   C3   C2   125.39  3.000
 J3G  C8   C7   O3   125.39  3.000
 J3G  C8   C7   O2   111.48  3.000
 J3G  O3   C7   O2   123.12  3.000
 J3G  H7   C8   H6   105.47  3.000
 J3G  H7   C8   C9   110.59  3.000
 J3G  H6   C8   C9   110.43  3.000
 J3G  H7   C8   C7   108.31  3.000
 J3G  H6   C8   C7   107.98  3.000
 J3G  C9   C8   C7   113.70  3.000
 J3G  H9   C9   H8   106.48  3.000
 J3G  H9   C9   C10  109.56  3.000
 J3G  H8   C9   C10  109.59  3.000
 J3G  H9   C9   C8   109.81  3.000
 J3G  H8   C9   C8   109.66  3.000
 J3G  C10  C9   C8   111.60  3.000
 J3G  H12  C10  H11  107.64  3.000
 J3G  H12  C10  H10  107.62  3.000
 J3G  H11  C10  H10  107.58  3.000
 J3G  H12  C10  C9   111.05  3.000
 J3G  H11  C10  C9   111.37  3.000
 J3G  H10  C10  C9   111.40  3.000
 J3G  H14  C6   H13  107.82  3.000
 J3G  H14  C6   C5   110.15  3.000
 J3G  H13  C6   C5   110.84  3.000
 J3G  H14  C6   O2   110.17  3.000
 J3G  H13  C6   O2   110.38  3.000
 J3G  C5   C6   O2   107.49  3.000
 J3G  H15  C5   C4   108.42  3.000
 J3G  H15  C5   O4   105.97  3.000
 J3G  C4   C5   O4   112.58  3.000
 J3G  H15  C5   C6   108.42  3.000
 J3G  O4   C5   C6   112.64  3.000
 J3G  C4   C5   C6   108.63  3.000
 J3G  H16  O4   C5   109.01  3.000
 J3G  H18  C4   H17  107.88  3.000
 J3G  H18  C4   O1   110.20  3.000
 J3G  H17  C4   O1   110.37  3.000
 J3G  H18  C4   C5   110.18  3.000
 J3G  H17  C4   C5   110.76  3.000
 J3G  O1   C4   C5   107.47  3.000
 J3G  C4   O1   C3   117.75  3.000
 J3G  H20  C1   H19  106.48  3.000
 J3G  H20  C1   C2   109.82  3.000
 J3G  H19  C1   C2   109.66  3.000
 J3G  H20  C1   C    109.56  3.000
 J3G  H19  C1   C    109.58  3.000
 J3G  C2   C1   C    111.60  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
 J3G  Var_01  C3   C2   C1  C    179.51  30.0  3
 J3G  Var_02  C4   C5   C6  O2  -175.39  30.0  1
 J3G  Var_03  C9   C8   C7  O2   174.22  30.0  3
 J3G  Var_04  C5   C4   O1  C3  -179.41  30.0  1
 J3G  Var_05  C5   C6   O2  C7   179.35  30.0  1
 J3G  Var_06  C10  C9   C8  C7  -179.34  30.0  1
 J3G  Var_07  O1   C4   C5  C6   174.83  30.0  1
 J3G  Var_08  C1   C2   C3  O1  -173.65  30.0  1
 J3G  Var_09  H1   C    C1  C2   -58.96  30.0  3
 J3G  Var_10  H10  C10  C9  C8   -60.97  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
 J3G  plan-1  C2  0.020
 J3G  plan-1  C3  0.020
 J3G  plan-1  O1  0.020
 J3G  plan-1  O5  0.020
 J3G  plan-2  O2  0.020
 J3G  plan-2  O3  0.020
 J3G  plan-2  C7  0.020
 J3G  plan-2  C8  0.020

