# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:55:45 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 4-hydroxybutan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=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
 BUQ  BUQ  '4-hydroxybutan-2-one     '  ligand  14  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_BUQ
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
 BUQ  C1    C  CH3   0  -0.768  -0.8146  -0.0109   2.3356
 BUQ  C2    C  C     0   0.367   0.1082   0.0633   1.1514
 BUQ  O2    O  O     0  -0.318   1.3110   0.1390   1.2727
 BUQ  C3    C  CH2   0  -0.604  -0.5604   0.0462  -0.1985
 BUQ  C4    C  CH2   0  -0.178   0.4023  -0.0147  -1.3675
 BUQ  O5    O  OH1   0  -0.706  -0.3623  -0.0229  -2.5538
 BUQ  H11   H  HCH3  0   0.228  -1.3681  -0.9516   2.3177
 BUQ  H12   H  HCH3  0   0.261  -0.2691   0.0644   3.2738
 BUQ  H13   H  HCH3  0   0.263  -1.5557   0.7888   2.2854
 BUQ  H31   H  HCH2  0   0.312  -1.2600  -0.7958  -0.2298
 BUQ  H32   H  HCH2  0   0.266  -1.1853   0.9447  -0.2660
 BUQ  H41   H  HCH2  0   0.240   1.0806   0.8451  -1.3325
 BUQ  H42   H  HCH2  0   0.186   1.0237  -0.9146  -1.2844
 BUQ  HO51  H  HOH1  0   0.451   0.2446  -0.0214  -3.2992

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
 BUQ  C1  C2    single  1.503  0.020  1.503
 BUQ  C1  H11   single  0.970  0.020  1.090
 BUQ  C1  H12   single  0.970  0.020  1.090
 BUQ  C1  H13   single  0.970  0.020  1.090
 BUQ  C2  O2    double  1.211  0.020  1.211
 BUQ  C2  C3    single  1.507  0.020  1.507
 BUQ  C3  C4    single  1.516  0.020  1.516
 BUQ  C3  H31   single  0.970  0.020  1.090
 BUQ  C3  H32   single  0.970  0.020  1.090
 BUQ  C4  O5    single  1.411  0.020  1.411
 BUQ  C4  H41   single  0.970  0.020  1.090
 BUQ  C4  H42   single  0.970  0.020  1.090
 BUQ  O5  HO51  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
 BUQ  H13   C1  H12  109.24  3.000
 BUQ  H13   C1  H11  106.64  3.000
 BUQ  H12   C1  H11  109.15  3.000
 BUQ  H13   C1  C2   110.14  3.000
 BUQ  H12   C1  C2   111.61  3.000
 BUQ  H11   C1  C2   109.93  3.000
 BUQ  C3    C2  O2   122.08  3.000
 BUQ  C3    C2  C1   115.65  3.000
 BUQ  O2    C2  C1   122.26  3.000
 BUQ  H32   C3  H31  105.32  3.000
 BUQ  H32   C3  C4   110.33  3.000
 BUQ  H31   C3  C4   110.66  3.000
 BUQ  H32   C3  C2   107.38  3.000
 BUQ  H31   C3  C2   108.53  3.000
 BUQ  C4    C3  C2   114.19  3.000
 BUQ  H42   C4  H41  106.89  3.000
 BUQ  H42   C4  O5   111.47  3.000
 BUQ  H41   C4  O5   111.52  3.000
 BUQ  H42   C4  C3   109.54  3.000
 BUQ  H41   C4  C3   109.70  3.000
 BUQ  O5    C4  C3   107.72  3.000
 BUQ  HO51  O5  C4   108.04  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
 BUQ  Var_01  C4   C3  C2  C1  -174.31  30.0  3
 BUQ  Var_02  O5   C4  C3  C2  -179.93  30.0  3
 BUQ  Var_03  H11  C1  C2  O2  -118.31  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 BUQ  plan-1  C1  0.020
 BUQ  plan-1  C2  0.020
 BUQ  plan-1  O2  0.020
 BUQ  plan-1  C3  0.020

