# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 09:33:06 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: (2R)-butane-1,2,4-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O]C[C@H](O)CCO
#
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
 BGQ  BGQ  '(2R)-butane-1,2,4-triol  '  ligand  16  7  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BGQ
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
 BGQ  O1    O  OC    0  -0.299  29.2347  79.3118  75.6135
 BGQ  C1    C  CH2   0  -0.237  29.5462  78.1556  74.9605
 BGQ  C2    C  CH1   0   0.032  30.6419  78.2764  73.9115
 BGQ  O2    O  OH1   0  -0.675  31.8375  78.5343  74.6191
 BGQ  C3    C  CH2   0  -0.508  30.3662  79.3587  72.8711
 BGQ  C4    C  CH2   0  -0.151  29.1420  79.0757  72.0194
 BGQ  O4    O  OH1   0  -0.673  29.0641  80.0582  71.0089
 BGQ  H11C  H  HCH2  0   0.269  29.7959  77.3734  75.6963
 BGQ  H12C  H  HCH2  0   0.271  28.6123  77.7839  74.5050
 BGQ  H2    H  HCH1  0   0.205  30.6955  77.3039  73.3987
 BGQ  HA    H  HOH1  0   0.451  32.5578  78.6018  73.9846
 BGQ  H31C  H  HCH2  0   0.234  30.2631  80.3281  73.3666
 BGQ  H32C  H  HCH2  0   0.239  31.2376  79.4275  72.2108
 BGQ  H41C  H  HCH2  0   0.193  29.2205  78.0668  71.5910
 BGQ  H42C  H  HCH2  0   0.197  28.2384  79.0811  72.6417
 BGQ  H4    H  HOH1  0   0.453  28.2520  79.9139  70.5153

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
 BGQ  O1  C1    single  1.364  0.020  1.364
 BGQ  C1  C2    single  1.522  0.020  1.522
 BGQ  C2  O2    single  1.413  0.020  1.413
 BGQ  C2  C3    single  1.526  0.020  1.526
 BGQ  C3  C4    single  1.518  0.020  1.518
 BGQ  C4  O4    single  1.412  0.020  1.412
 BGQ  C1  H11C  single  0.970  0.020  1.090
 BGQ  C1  H12C  single  0.970  0.020  1.090
 BGQ  C2  H2    single  0.970  0.020  1.090
 BGQ  O2  HA    single  0.850  0.020  0.980
 BGQ  C3  H31C  single  0.970  0.020  1.090
 BGQ  C3  H32C  single  0.970  0.020  1.090
 BGQ  C4  H41C  single  0.970  0.020  1.090
 BGQ  C4  H42C  single  0.970  0.020  1.090
 BGQ  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
 BGQ  H12C  C1  H11C  103.19  3.000
 BGQ  H12C  C1  C2    110.58  3.000
 BGQ  H11C  C1  C2    110.69  3.000
 BGQ  H12C  C1  O1    106.86  3.000
 BGQ  H11C  C1  O1    109.49  3.000
 BGQ  C2    C1  O1    115.29  3.000
 BGQ  H2    C2  C3    108.52  3.000
 BGQ  H2    C2  O2    110.69  3.000
 BGQ  C3    C2  O2    111.39  3.000
 BGQ  H2    C2  C1    106.62  3.000
 BGQ  C3    C2  C1    113.34  3.000
 BGQ  O2    C2  C1    106.18  3.000
 BGQ  HA    O2  C2    108.42  3.000
 BGQ  H32C  C3  H31C  107.01  3.000
 BGQ  H32C  C3  C4    108.37  3.000
 BGQ  H31C  C3  C4    110.09  3.000
 BGQ  H32C  C3  C2    108.16  3.000
 BGQ  H31C  C3  C2    109.67  3.000
 BGQ  C4    C3  C2    113.32  3.000
 BGQ  H42C  C4  H41C  106.53  3.000
 BGQ  H42C  C4  O4    110.93  3.000
 BGQ  H41C  C4  O4    111.34  3.000
 BGQ  H42C  C4  C3    110.18  3.000
 BGQ  H41C  C4  C3    109.41  3.000
 BGQ  O4    C4  C3    108.44  3.000
 BGQ  H4    O4  C4    108.05  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
 BGQ  Var_01  O4  C4  C3  C2  -173.92  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
 BGQ  chir_01  C2  C1  O2  C3  positiv

