# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 00:57:57 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 1,3-dihydroxypropan-2-yl butanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=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
 J3J  J3J  '1,3-dihydroxypropan-2-yl butanoate'  ligand  25  11  .  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_J3J
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
 J3J  O1   O  OH1   0  -0.659   2.7195   1.5468   0.4096
 J3J  C1   C  CH2   0  -0.167   2.3910   0.9849  -0.8341
 J3J  C2   C  CH1   0  -0.035   1.4521  -0.1934  -0.6851
 J3J  C3   C  CH2   0  -0.172   2.0007  -1.3895   0.0737
 J3J  O2   O  OH1   0  -0.659   2.1447  -1.0999   1.4400
 J3J  O3   O  O2    0  -0.464   0.2463   0.2947  -0.0790
 J3J  C4   C  C     0   0.606  -0.9091  -0.2960  -0.3626
 J3J  O4   O  O     0  -0.455  -1.0162  -1.2373  -1.1092
 J3J  C5   C  CH2   0  -0.573  -2.0513   0.3581   0.3672
 J3J  C6   C  CH2   0  -0.424  -3.4225  -0.1304  -0.0735
 J3J  C7   C  CH3   0  -0.666  -4.5369   0.5717   0.6893
 J3J  H1   H  HOH1  0   0.455   3.2121   2.3548   0.2418
 J3J  H2   H  HCH2  0   0.215   1.9108   1.7174  -1.4957
 J3J  H3   H  HCH2  0   0.201   3.2767   0.6164  -1.3696
 J3J  H4   H  HCH1  0   0.256   1.2443  -0.5407  -1.7022
 J3J  H5   H  HCH2  0   0.215   1.3260  -2.2391  -0.0855
 J3J  H6   H  HCH2  0   0.204   2.9545  -1.6565  -0.4025
 J3J  H7   H  HOH1  0   0.454   2.3613  -1.9220   1.8883
 J3J  H8   H  HCH2  0   0.274  -1.9112   0.1781   1.4387
 J3J  H9   H  HCH2  0   0.267  -1.9709   1.4418   0.2420
 J3J  H10  H  HCH2  0   0.227  -3.5471   0.0419  -1.1449
 J3J  H11  H  HCH2  0   0.227  -3.4981  -1.2090   0.0773
 J3J  H12  H  HCH3  0   0.221  -4.4579   0.3912   1.7629
 J3J  H13  H  HCH3  0   0.221  -4.5041   1.6517   0.5347
 J3J  H14  H  HCH3  0   0.233  -5.5166   0.2204   0.3661

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
 J3J  O2  C3   single  1.404  0.020  1.404
 J3J  O1  C1   single  1.404  0.020  1.404
 J3J  C3  C2   single  1.519  0.020  1.519
 J3J  O3  C2   single  1.435  0.020  1.435
 J3J  O3  C4   single  1.328  0.020  1.328
 J3J  C2  C1   single  1.514  0.020  1.514
 J3J  C6  C7   single  1.522  0.020  1.522
 J3J  C6  C5   single  1.521  0.020  1.521
 J3J  C4  C5   single  1.505  0.020  1.505
 J3J  C4  O4   double  1.206  0.020  1.206
 J3J  O1  H1   single  0.850  0.020  0.980
 J3J  C1  H2   single  0.970  0.020  1.090
 J3J  C1  H3   single  0.970  0.020  1.090
 J3J  C2  H4   single  0.970  0.020  1.090
 J3J  C3  H5   single  0.970  0.020  1.090
 J3J  C3  H6   single  0.970  0.020  1.090
 J3J  O2  H7   single  0.850  0.020  0.980
 J3J  C5  H8   single  0.970  0.020  1.090
 J3J  C5  H9   single  0.970  0.020  1.090
 J3J  C6  H10  single  0.970  0.020  1.090
 J3J  C6  H11  single  0.970  0.020  1.090
 J3J  C7  H12  single  0.970  0.020  1.090
 J3J  C7  H13  single  0.970  0.020  1.090
 J3J  C7  H14  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
 J3J  H1   O1  C1   107.56  3.000
 J3J  H3   C1  H2   106.42  3.000
 J3J  H3   C1  C2   106.67  3.000
 J3J  H2   C1  C2   107.90  3.000
 J3J  H3   C1  O1   112.18  3.000
 J3J  H2   C1  O1   111.68  3.000
 J3J  C2   C1  O1   111.68  3.000
 J3J  H4   C2  O3   109.93  3.000
 J3J  H4   C2  C3   106.44  3.000
 J3J  O3   C2  C3   111.12  3.000
 J3J  H4   C2  C1   105.85  3.000
 J3J  O3   C2  C1   107.33  3.000
 J3J  C3   C2  C1   115.98  3.000
 J3J  H6   C3  H5   106.43  3.000
 J3J  H6   C3  O2   112.50  3.000
 J3J  H5   C3  O2   111.36  3.000
 J3J  H6   C3  C2   106.76  3.000
 J3J  H5   C3  C2   108.38  3.000
 J3J  O2   C3  C2   111.15  3.000
 J3J  H7   O2  C3   107.49  3.000
 J3J  C4   O3  C2   119.30  3.000
 J3J  C5   C4  O4   124.88  3.000
 J3J  O4   C4  O3   123.81  3.000
 J3J  C5   C4  O3   111.30  3.000
 J3J  H9   C5  H8   105.38  3.000
 J3J  H9   C5  C6   110.56  3.000
 J3J  H8   C5  C6   110.24  3.000
 J3J  H9   C5  C4   108.62  3.000
 J3J  H8   C5  C4   107.81  3.000
 J3J  C6   C5  C4   113.84  3.000
 J3J  H11  C6  H10  106.47  3.000
 J3J  H11  C6  C7   109.62  3.000
 J3J  H10  C6  C7   109.59  3.000
 J3J  H11  C6  C5   109.86  3.000
 J3J  H10  C6  C5   109.66  3.000
 J3J  C7   C6  C5   111.52  3.000
 J3J  H14  C7  H13  107.69  3.000
 J3J  H14  C7  H12  107.67  3.000
 J3J  H13  C7  H12  107.50  3.000
 J3J  H14  C7  C6   111.15  3.000
 J3J  H13  C7  C6   111.31  3.000
 J3J  H12  C7  C6   111.33  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
 J3J  Var_01  C3   C2  C1  O1   -63.42  30.0  3
 J3J  Var_02  O2   C3  C2  C1    70.02  30.0  3
 J3J  Var_03  C5   C4  O3  C2  -179.97  30.0  3
 J3J  Var_04  C6   C5  C4  O3   171.19  30.0  3
 J3J  Var_05  C7   C6  C5  C4  -179.57  30.0  1
 J3J  Var_06  H12  C7  C6  C5   -60.21  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
 J3J  plan-1  O3  0.020
 J3J  plan-1  C4  0.020
 J3J  plan-1  O4  0.020
 J3J  plan-1  C5  0.020

