# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 08:42:35 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (2R,3R)-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
 HTO  HTO  (2R,3R)-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_HTO
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
 HTO  C1   C  CH2   0  -0.173  -0.5505  -0.4761  -2.8054
 HTO  O1   O  OH1   0  -0.671   0.2373  -0.6563  -3.9594
 HTO  C2   C  CH1   0  -0.010   0.3581  -0.2082  -1.6183
 HTO  O2   O  OH1   0  -0.670   1.1532   0.9449  -1.8073
 HTO  C3   C  CH1   0   0.019  -0.4429  -0.1389  -0.3117
 HTO  O3   O  OH1   0  -0.672  -1.3584   0.9412  -0.3232
 HTO  C4   C  CH2   0  -0.457   0.4635  -0.1077   0.9139
 HTO  C5   C  CH2   0  -0.406  -0.2955  -0.1691   2.2337
 HTO  C6   C  CH2   0  -0.419   0.6285  -0.1740   3.4460
 HTO  C7   C  CH3   0  -0.662  -0.1320  -0.2618   4.7619
 HTO  H11  H  HCH2  0   0.200  -1.1556  -1.3656  -2.5853
 HTO  H12  H  HCH2  0   0.198  -1.2524   0.3613  -2.9223
 HTO  HO1  H  HOH1  0   0.455  -0.3533  -0.7398  -4.7130
 HTO  H2   H  HCH1  0   0.224   1.0571  -1.0480  -1.5270
 HTO  HO2  H  HOH1  0   0.443   0.6114   1.6375  -2.1992
 HTO  H3   H  HCH1  0   0.219  -1.0573  -1.0456  -0.2570
 HTO  HO3  H  HOH1  0   0.440  -0.8662   1.7533  -0.1619
 HTO  H41  H  HCH2  0   0.221   1.0898   0.7917   0.8860
 HTO  H42  H  HCH2  0   0.223   1.1511  -0.9577   0.8553
 HTO  H51  H  HCH2  0   0.208  -0.9193  -1.0702   2.2523
 HTO  H52  H  HCH2  0   0.212  -0.9827   0.6786   2.3107
 HTO  H61  H  HCH2  0   0.211   1.2438   0.7310   3.4349
 HTO  H62  H  HCH2  0   0.211   1.3249  -1.0145   3.3676
 HTO  H71  H  HCH3  0   0.226   0.5420  -0.2577   5.6191
 HTO  H72  H  HCH3  0   0.216  -0.8185   0.5796   4.8772
 HTO  H73  H  HCH3  0   0.216  -0.7246  -1.1775   4.8120

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
 HTO  C1  O1   single  1.409  0.020  1.409
 HTO  C1  C2   single  1.519  0.020  1.519
 HTO  C1  H11  single  0.970  0.020  1.090
 HTO  C1  H12  single  0.970  0.020  1.090
 HTO  O1  HO1  single  0.850  0.020  0.980
 HTO  C2  O2   single  1.413  0.020  1.413
 HTO  C2  C3   single  1.534  0.020  1.534
 HTO  C2  H2   single  0.970  0.020  1.090
 HTO  O2  HO2  single  0.850  0.020  0.980
 HTO  C3  O3   single  1.416  0.020  1.416
 HTO  C3  C4   single  1.525  0.020  1.525
 HTO  C3  H3   single  0.970  0.020  1.090
 HTO  O3  HO3  single  0.850  0.020  0.980
 HTO  C4  C5   single  1.524  0.020  1.524
 HTO  C4  H41  single  0.970  0.020  1.090
 HTO  C4  H42  single  0.970  0.020  1.090
 HTO  C5  C6   single  1.524  0.020  1.524
 HTO  C5  H51  single  0.970  0.020  1.090
 HTO  C5  H52  single  0.970  0.020  1.090
 HTO  C6  C7   single  1.522  0.020  1.522
 HTO  C6  H61  single  0.970  0.020  1.090
 HTO  C6  H62  single  0.970  0.020  1.090
 HTO  C7  H71  single  0.970  0.020  1.090
 HTO  C7  H72  single  0.970  0.020  1.090
 HTO  C7  H73  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
 HTO  H12  C1  H11  106.65  3.000
 HTO  H12  C1  C2   109.32  3.000
 HTO  H11  C1  C2   108.42  3.000
 HTO  H12  C1  O1   111.56  3.000
 HTO  H11  C1  O1   111.63  3.000
 HTO  C2   C1  O1   109.17  3.000
 HTO  HO1  O1  C1   108.05  3.000
 HTO  H2   C2  C3   107.25  3.000
 HTO  H2   C2  O2   106.10  3.000
 HTO  C3   C2  O2   111.76  3.000
 HTO  H2   C2  C1   108.14  3.000
 HTO  C3   C2  C1   111.18  3.000
 HTO  O2   C2  C1   112.09  3.000
 HTO  HO2  O2  C2   108.95  3.000
 HTO  H3   C3  C4   108.05  3.000
 HTO  H3   C3  O3   105.60  3.000
 HTO  C4   C3  O3   112.05  3.000
 HTO  H3   C3  C2   107.31  3.000
 HTO  C4   C3  C2   112.03  3.000
 HTO  O3   C3  C2   111.41  3.000
 HTO  HO3  O3  C3   108.15  3.000
 HTO  H42  C4  H41  106.07  3.000
 HTO  H42  C4  C5   109.15  3.000
 HTO  H41  C4  C5   109.85  3.000
 HTO  H42  C4  C3   108.33  3.000
 HTO  H41  C4  C3   109.63  3.000
 HTO  C5   C4  C3   113.53  3.000
 HTO  H52  C5  H51  106.16  3.000
 HTO  H52  C5  C6   109.11  3.000
 HTO  H51  C5  C6   109.20  3.000
 HTO  H52  C5  C4   110.04  3.000
 HTO  H51  C5  C4   109.34  3.000
 HTO  C6   C5  C4   112.77  3.000
 HTO  H62  C6  H61  106.06  3.000
 HTO  H62  C6  C7   109.61  3.000
 HTO  H61  C6  C7   109.71  3.000
 HTO  H62  C6  C5   109.34  3.000
 HTO  H61  C6  C5   109.27  3.000
 HTO  C7   C6  C5   112.63  3.000
 HTO  H73  C7  H72  107.47  3.000
 HTO  H73  C7  H71  107.61  3.000
 HTO  H72  C7  H71  107.62  3.000
 HTO  H73  C7  C6   111.05  3.000
 HTO  H72  C7  C6   111.16  3.000
 HTO  H71  C7  C6   111.74  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
 HTO  Var_01  C6   C5  C4  C3   178.48  30.0  3
 HTO  Var_02  C7   C6  C5  C4  -178.92  30.0  3
 HTO  Var_03  H71  C7  C6  C5  -179.63  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
 HTO  chir_01  C2  C1  O2  C3  negativ
 HTO  chir_02  C3  O3  C2  C4  negativ

