# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:58:23 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: butane-1,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCO
#
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
 BU1  BU1  'butane-1,4-diol          '  ligand  16  6  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BU1
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
 BU1  C1   C  CH2   0  -0.134   0.4987   0.0025   1.9006
 BU1  C2   C  CH2   0  -0.464  -0.4086   0.0057   0.6860
 BU1  C3   C  CH2   0  -0.464   0.3864  -0.0053  -0.6139
 BU1  C4   C  CH2   0  -0.134  -0.5210   0.0011  -1.8283
 BU1  O5   O  OH1   0  -0.675  -0.2940   0.0110   3.0687
 BU1  O6   O  OH1   0  -0.675   0.2716  -0.0119  -2.9966
 BU1  H11  H  HCH2  0   0.188   1.1593   0.8789   1.8587
 BU1  H12  H  HCH2  0   0.188   1.1475  -0.8829   1.8629
 BU1  H21  H  HCH2  0   0.223  -1.0669  -0.8681   0.7239
 BU1  H22  H  HCH2  0   0.223  -1.0532   0.8900   0.7174
 BU1  H31  H  HCH2  0   0.223   1.0472   0.8667  -0.6508
 BU1  H32  H  HCH2  0   0.223   1.0287  -0.8912  -0.6466
 BU1  H41  H  HCH2  0   0.188  -1.1860  -0.8719  -1.7857
 BU1  H42  H  HCH2  0   0.188  -1.1656   0.8897  -1.7913
 BU1  HO5  H  HOH1  0   0.452   0.2924   0.0060   3.8302
 BU1  HO6  H  HOH1  0   0.452  -0.3152  -0.0052  -3.7578

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
 BU1  C1  C2   single  1.516  0.020  1.516
 BU1  C1  O5   single  1.412  0.020  1.412
 BU1  C1  H11  single  0.970  0.020  1.090
 BU1  C1  H12  single  0.970  0.020  1.090
 BU1  C2  C3   single  1.524  0.020  1.524
 BU1  C2  H21  single  0.970  0.020  1.090
 BU1  C2  H22  single  0.970  0.020  1.090
 BU1  C3  C4   single  1.516  0.020  1.516
 BU1  C3  H31  single  0.970  0.020  1.090
 BU1  C3  H32  single  0.970  0.020  1.090
 BU1  C4  O6   single  1.412  0.020  1.412
 BU1  C4  H41  single  0.970  0.020  1.090
 BU1  C4  H42  single  0.970  0.020  1.090
 BU1  O5  HO5  single  0.850  0.020  0.980
 BU1  O6  HO6  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
 BU1  H12  C1  H11  106.66  3.000
 BU1  H12  C1  O5   111.40  3.000
 BU1  H11  C1  O5   111.38  3.000
 BU1  H12  C1  C2   109.13  3.000
 BU1  H11  C1  C2   109.13  3.000
 BU1  O5   C1  C2   109.08  3.000
 BU1  H22  C2  H21  106.84  3.000
 BU1  H22  C2  C3   109.73  3.000
 BU1  H21  C2  C3   109.73  3.000
 BU1  H22  C2  C1   109.33  3.000
 BU1  H21  C2  C1   109.30  3.000
 BU1  C3   C2  C1   111.79  3.000
 BU1  H32  C3  H31  106.82  3.000
 BU1  H32  C3  C4   109.31  3.000
 BU1  H31  C3  C4   109.32  3.000
 BU1  H32  C3  C2   109.72  3.000
 BU1  H31  C3  C2   109.75  3.000
 BU1  C4   C3  C2   111.78  3.000
 BU1  H42  C4  H41  106.64  3.000
 BU1  H42  C4  O6   111.40  3.000
 BU1  H41  C4  O6   111.39  3.000
 BU1  H42  C4  C3   109.13  3.000
 BU1  H41  C4  C3   109.15  3.000
 BU1  O6   C4  C3   109.07  3.000
 BU1  HO5  O5  C1   108.24  3.000
 BU1  HO6  O6  C4   108.21  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
 BU1  Var_01  C4  C3  C2  C1  -179.87  30.0  3
 BU1  Var_02  O6  C4  C3  C2  -179.90  30.0  3
 BU1  Var_03  O5  C1  C2  C3  -179.91  30.0  1

