# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 07:27:54 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (2R,3S)-heptane-1,2,3-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](O)[C@H](O)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
 HT3  HT3  (2R,3S)-heptane-1,2,3-triol  ligand  26  10  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HT3
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
 HT3  C1   C  CH2   0  -0.159  -2.8349  -0.4496   0.3832
 HT3  O1   O  OH1   0  -0.672  -4.0028   0.1173  -0.1663
 HT3  C2   C  CH1   0  -0.017  -1.6238   0.2684  -0.1920
 HT3  O2   O  OH1   0  -0.662  -1.6693   1.6531   0.0762
 HT3  C3   C  CH1   0   0.003  -0.3063  -0.3550   0.3021
 HT3  O3   O  OH1   0  -0.665  -0.2769  -1.7447   0.0391
 HT3  C4   C  CH2   0  -0.446   0.9156   0.3532  -0.2728
 HT3  C5   C  CH2   0  -0.406   2.2392  -0.1841   0.2568
 HT3  C6   C  CH2   0  -0.420   3.4429   0.5453  -0.3275
 HT3  C7   C  CH3   0  -0.662   4.7693   0.0136   0.1965
 HT3  H1   H  HCH2  0   0.185  -2.8178  -0.3561   1.4807
 HT3  H1A  H  HCH2  0   0.206  -2.7610  -1.5175   0.1570
 HT3  HO1  H  HOH1  0   0.454  -4.7495  -0.4203   0.1109
 HT3  H2   H  HCH1  0   0.220  -1.6552   0.1806  -1.2858
 HT3  HO2  H  HOH1  0   0.442  -1.6654   1.7794   1.0317
 HT3  H3   H  HCH1  0   0.216  -0.2779  -0.2698   1.3968
 HT3  HO3  H  HOH1  0   0.443  -0.1985  -1.8694  -0.9134
 HT3  H4   H  HCH2  0   0.213   0.8945   0.2708  -1.3675
 HT3  H4A  H  HCH2  0   0.228   0.8460   1.4206  -0.0513
 HT3  H5   H  HCH2  0   0.208   2.2575  -0.0933   1.3488
 HT3  H5A  H  HCH2  0   0.212   2.3267  -1.2523   0.0381
 HT3  H6   H  HCH2  0   0.211   3.4205   0.4607  -1.4187
 HT3  H6A  H  HCH2  0   0.211   3.3620   1.6142  -0.1068
 HT3  H7   H  HCH3  0   0.216   4.8365   0.1183   1.2812
 HT3  H7A  H  HCH3  0   0.216   4.8896  -1.0459  -0.0376
 HT3  H7B  H  HCH3  0   0.226   5.6152   0.5461  -0.2395

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
 HT3  C1  O1   single  1.410  0.020  1.410
 HT3  C1  C2   single  1.521  0.020  1.521
 HT3  C2  O2   single  1.411  0.020  1.411
 HT3  C2  C3   single  1.539  0.020  1.539
 HT3  C3  O3   single  1.415  0.020  1.415
 HT3  C3  C4   single  1.525  0.020  1.525
 HT3  C4  C5   single  1.524  0.020  1.524
 HT3  C5  C6   single  1.524  0.020  1.524
 HT3  C6  C7   single  1.522  0.020  1.522
 HT3  C1  H1   single  0.970  0.020  1.090
 HT3  C1  H1A  single  0.970  0.020  1.090
 HT3  O1  HO1  single  0.850  0.020  0.980
 HT3  C2  H2   single  0.970  0.020  1.090
 HT3  O2  HO2  single  0.850  0.020  0.980
 HT3  C3  H3   single  0.970  0.020  1.090
 HT3  O3  HO3  single  0.850  0.020  0.980
 HT3  C4  H4   single  0.970  0.020  1.090
 HT3  C4  H4A  single  0.970  0.020  1.090
 HT3  C5  H5   single  0.970  0.020  1.090
 HT3  C5  H5A  single  0.970  0.020  1.090
 HT3  C6  H6   single  0.970  0.020  1.090
 HT3  C6  H6A  single  0.970  0.020  1.090
 HT3  C7  H7   single  0.970  0.020  1.090
 HT3  C7  H7A  single  0.970  0.020  1.090
 HT3  C7  H7B  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
 HT3  H1A  C1  H1   106.73  3.000
 HT3  H1A  C1  C2   109.19  3.000
 HT3  H1   C1  C2   108.92  3.000
 HT3  H1A  C1  O1   111.58  3.000
 HT3  H1   C1  O1   111.54  3.000
 HT3  C2   C1  O1   108.81  3.000
 HT3  HO1  O1  C1   107.84  3.000
 HT3  H2   C2  C3   108.18  3.000
 HT3  H2   C2  O2   105.48  3.000
 HT3  C3   C2  O2   111.35  3.000
 HT3  H2   C2  C1   108.43  3.000
 HT3  C3   C2  C1   111.66  3.000
 HT3  O2   C2  C1   111.45  3.000
 HT3  HO2  O2  C2   108.47  3.000
 HT3  H3   C3  C4   108.60  3.000
 HT3  H3   C3  O3   105.13  3.000
 HT3  C4   C3  O3   111.68  3.000
 HT3  H3   C3  C2   108.10  3.000
 HT3  C4   C3  C2   112.14  3.000
 HT3  O3   C3  C2   110.86  3.000
 HT3  HO3  O3  C3   108.21  3.000
 HT3  H4A  C4  H4   105.92  3.000
 HT3  H4A  C4  C5   109.24  3.000
 HT3  H4   C4  C5   109.68  3.000
 HT3  H4A  C4  C3   109.04  3.000
 HT3  H4   C4  C3   109.00  3.000
 HT3  C5   C4  C3   113.66  3.000
 HT3  H5A  C5  H5   106.19  3.000
 HT3  H5A  C5  C6   109.12  3.000
 HT3  H5   C5  C6   109.22  3.000
 HT3  H5A  C5  C4   110.15  3.000
 HT3  H5   C5  C4   109.37  3.000
 HT3  C6   C5  C4   112.59  3.000
 HT3  H6A  C6  H6   105.96  3.000
 HT3  H6A  C6  C7   109.64  3.000
 HT3  H6   C6  C7   109.51  3.000
 HT3  H6A  C6  C5   109.38  3.000
 HT3  H6   C6  C5   109.21  3.000
 HT3  C7   C6  C5   112.90  3.000
 HT3  H7B  C7  H7A  107.62  3.000
 HT3  H7B  C7  H7   107.62  3.000
 HT3  H7A  C7  H7   107.42  3.000
 HT3  H7B  C7  C6   111.57  3.000
 HT3  H7A  C7  C6   111.17  3.000
 HT3  H7   C7  C6   111.23  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
 HT3  Var_01  C6  C5  C4  C3  -179.69  30.0  3
 HT3  Var_02  C7  C6  C5  C4  -179.97  30.0  3
 HT3  Var_03  H7  C7  C6  C5   -60.16  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
 HT3  chir_01  C2  C1  O2  C3  negativ
 HT3  chir_02  C3  O3  C2  C4  positiv

