# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 07:12:22 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: (2R,3R)-butane-1,2,3,4-tetrol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[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
 3VB  3VB  (2R,3R)-butane-1,2,3,4-tetrol  ligand  18  8  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3VB
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
 3VB  O6   O  OH1   0  -0.670   3.0248  -0.1237  -0.4610
 3VB  C11  C  CH2   0  -0.164   1.8289   0.6012  -0.2956
 3VB  C13  C  CH1   0  -0.025   0.6689  -0.3767  -0.2145
 3VB  O7   O  OH1   0  -0.666   0.8023  -1.2660   0.8754
 3VB  C14  C  CH1   0  -0.025  -0.6751   0.3601  -0.1940
 3VB  O8   O  OH1   0  -0.666  -0.8004   1.2049   0.9319
 3VB  C15  C  CH2   0  -0.164  -1.8355  -0.6141  -0.3038
 3VB  OAA  O  OH1   0  -0.670  -3.0328   0.1151  -0.4350
 3VB  H1   H  HOH1  0   0.455   3.7576   0.4967  -0.4194
 3VB  H2   H  HCH2  0   0.199   1.8502   1.2155   0.6147
 3VB  H3   H  HCH2  0   0.200   1.6507   1.2863  -1.1351
 3VB  H4   H  HCH1  0   0.230   0.6864  -1.0009  -1.1155
 3VB  H5   H  HOH1  0   0.443   1.0120  -0.7574   1.6660
 3VB  H6   H  HCH1  0   0.230  -0.7011   1.0203  -1.0687
 3VB  H7   H  HOH1  0   0.443  -1.0096   0.6655   1.7019
 3VB  H8   H  HCH2  0   0.199  -1.6630  -1.2690  -1.1683
 3VB  H9   H  HCH2  0   0.199  -1.8509  -1.2606   0.5841
 3VB  H10  H  HOH1  0   0.455  -3.7654  -0.5059  -0.4042

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
 3VB  OAA  C15  single  1.408  0.020  1.408
 3VB  C15  C14  single  1.519  0.020  1.519
 3VB  O8   C14  single  1.413  0.020  1.413
 3VB  C14  C13  single  1.533  0.020  1.533
 3VB  C13  C11  single  1.519  0.020  1.519
 3VB  C13  O7   single  1.413  0.020  1.413
 3VB  O6   C11  single  1.408  0.020  1.408
 3VB  O6   H1   single  0.850  0.020  0.980
 3VB  C11  H2   single  0.970  0.020  1.090
 3VB  C11  H3   single  0.970  0.020  1.090
 3VB  C13  H4   single  0.970  0.020  1.090
 3VB  O7   H5   single  0.850  0.020  0.980
 3VB  C14  H6   single  0.970  0.020  1.090
 3VB  O8   H7   single  0.850  0.020  0.980
 3VB  C15  H8   single  0.970  0.020  1.090
 3VB  C15  H9   single  0.970  0.020  1.090
 3VB  OAA  H10  single  0.850  0.020  0.980

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
 3VB  H1   O6   C11  108.07  3.000
 3VB  H3   C11  H2   106.73  3.000
 3VB  H3   C11  C13  108.57  3.000
 3VB  H2   C11  C13  109.30  3.000
 3VB  H3   C11  O6   111.67  3.000
 3VB  H2   C11  O6   111.64  3.000
 3VB  C13  C11  O6   108.86  3.000
 3VB  H4   C13  C14  107.38  3.000
 3VB  H4   C13  O7   105.91  3.000
 3VB  C14  C13  O7   112.02  3.000
 3VB  H4   C13  C11  108.08  3.000
 3VB  O7   C13  C11  111.98  3.000
 3VB  C14  C13  C11  111.15  3.000
 3VB  H5   O7   C13  108.75  3.000
 3VB  H6   C14  C15  108.09  3.000
 3VB  H6   C14  O8   105.88  3.000
 3VB  C15  C14  O8   111.91  3.000
 3VB  H6   C14  C13  107.43  3.000
 3VB  O8   C14  C13  112.07  3.000
 3VB  C15  C14  C13  111.14  3.000
 3VB  H7   O8   C14  108.75  3.000
 3VB  H9   C15  H8   106.71  3.000
 3VB  H9   C15  OAA  111.61  3.000
 3VB  H8   C15  OAA  111.66  3.000
 3VB  H9   C15  C14  109.25  3.000
 3VB  H8   C15  C14  108.62  3.000
 3VB  OAA  C15  C14  108.91  3.000
 3VB  H10  OAA  C15  108.10  3.000

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
 3VB  chir_01  C13  C14  C11  O7   negativ
 3VB  chir_02  C14  O8   C13  C15  negativ

