# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 15:39:03 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: (2S,3S)-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
 DTL  DTL  (2S,3S)-butane-1,2,3,4-tetrol  ligand  18  8  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DTL
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
 DTL  C1    C  CH2   0  -0.166   1.8400  -0.6009  -0.3007
 DTL  C2    C  CH1   0  -0.025   0.6827   0.3781  -0.2027
 DTL  C3    C  CH1   0  -0.024  -0.6646  -0.3540  -0.2158
 DTL  C4    C  CH2   0  -0.164  -1.8196   0.6291  -0.3053
 DTL  O1    O  OH1   0  -0.670   3.0394   0.1242  -0.4383
 DTL  O2    O  OH1   0  -0.667   0.8071   1.2341   0.9149
 DTL  O3    O  OH1   0  -0.666  -0.8018  -1.2319   0.8825
 DTL  O4    O  OH1   0  -0.670  -3.0193  -0.0906  -0.4652
 DTL  H1C1  H  HCH2  0   0.199   1.8526  -1.2384   0.5938
 DTL  H1C2  H  HCH2  0   0.200   1.6663  -1.2637  -1.1586
 DTL  H2    H  HCH1  0   0.229   0.7120   1.0277  -1.0854
 DTL  H3    H  HCH1  0   0.230  -0.6863  -0.9867  -1.1107
 DTL  H4C1  H  HCH2  0   0.199  -1.8378   1.2505   0.6001
 DTL  H4C2  H  HCH2  0   0.199  -1.6381   1.3069  -1.1499
 DTL  H1    H  HOH1  0   0.455   3.7701  -0.4993  -0.4101
 DTL  HA    H  HOH1  0   0.444   1.0480   0.7079   1.6846
 DTL  HB    H  HOH1  0   0.442  -0.9898  -0.7119   1.6711
 DTL  H4    H  HOH1  0   0.455  -3.7498   0.5318  -0.4144

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
 DTL  C1  C2    single  1.519  0.020  1.519
 DTL  C1  O1    single  1.408  0.020  1.408
 DTL  C1  H1C1  single  0.970  0.020  1.090
 DTL  C1  H1C2  single  0.970  0.020  1.090
 DTL  C2  C3    single  1.533  0.020  1.533
 DTL  C2  O2    single  1.413  0.020  1.413
 DTL  C2  H2    single  0.970  0.020  1.090
 DTL  C3  C4    single  1.519  0.020  1.519
 DTL  C3  O3    single  1.413  0.020  1.413
 DTL  C3  H3    single  0.970  0.020  1.090
 DTL  C4  O4    single  1.408  0.020  1.408
 DTL  C4  H4C1  single  0.970  0.020  1.090
 DTL  C4  H4C2  single  0.970  0.020  1.090
 DTL  O1  H1    single  0.850  0.020  0.980
 DTL  O2  HA    single  0.850  0.020  0.980
 DTL  O3  HB    single  0.850  0.020  0.980
 DTL  O4  H4    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
 DTL  H1C2  C1  H1C1  106.72  3.000
 DTL  H1C2  C1  O1    111.67  3.000
 DTL  H1C1  C1  O1    111.63  3.000
 DTL  H1C2  C1  C2    108.60  3.000
 DTL  H1C1  C1  C2    109.28  3.000
 DTL  O1    C1  C2    108.86  3.000
 DTL  H2    C2  O2    105.99  3.000
 DTL  H2    C2  C3    107.43  3.000
 DTL  O2    C2  C3    111.92  3.000
 DTL  H2    C2  C1    108.03  3.000
 DTL  O2    C2  C1    111.98  3.000
 DTL  C3    C2  C1    111.17  3.000
 DTL  H3    C3  O3    105.91  3.000
 DTL  H3    C3  C4    108.07  3.000
 DTL  O3    C3  C4    111.96  3.000
 DTL  H3    C3  C2    107.46  3.000
 DTL  O3    C3  C2    112.05  3.000
 DTL  C4    C3  C2    111.07  3.000
 DTL  H4C2  C4  H4C1  106.71  3.000
 DTL  H4C2  C4  O4    111.65  3.000
 DTL  H4C1  C4  O4    111.63  3.000
 DTL  H4C2  C4  C3    108.61  3.000
 DTL  H4C1  C4  C3    109.28  3.000
 DTL  O4    C4  C3    108.89  3.000
 DTL  H1    O1  C1    108.10  3.000
 DTL  HA    O2  C2    108.85  3.000
 DTL  HB    O3  C3    108.66  3.000
 DTL  H4    O4  C4    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
 DTL  chir_01  C2  C1  C3  O2  negativ
 DTL  chir_02  C3  O3  C2  C4  positiv

