# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:39:18 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: butane-2,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)C(C)=O
#
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
 BUO  BUO  'butane-2,3-dione         '  ligand  12  6  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BUO
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
 BUO  O1  O  O     0  -0.355   0.8828  -1.3255   0.5670
 BUO  C1  C  C     0   0.305   0.7000  -0.2063   0.1564
 BUO  C4  C  CH3   0  -0.766   1.7755   0.8198  -0.0024
 BUO  C2  C  C     0   0.305  -0.7276   0.2165  -0.2375
 BUO  C3  C  CH3   0  -0.766  -1.8036  -0.8088  -0.0759
 BUO  O2  O  O     0  -0.355  -0.9099   1.3348  -0.6505
 BUO  H1  H  HCH3  0   0.275   1.8571   1.1264  -1.0464
 BUO  H2  H  HCH3  0   0.274   1.5356   1.7171   0.5695
 BUO  H3  H  HCH3  0   0.268   2.7324   0.4255   0.3301
 BUO  H4  H  HCH3  0   0.274  -1.5667  -1.7056  -0.6498
 BUO  H5  H  HCH3  0   0.275  -1.8814  -1.1165   0.9681
 BUO  H6  H  HCH3  0   0.268  -2.7614  -0.4132  -0.4044

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
 BUO  C3  C2  single  1.495  0.020  1.495
 BUO  O2  C2  double  1.206  0.020  1.206
 BUO  C2  C1  single  1.540  0.020  1.540
 BUO  O1  C1  double  1.206  0.020  1.206
 BUO  C1  C4  single  1.495  0.020  1.495
 BUO  C4  H1  single  0.970  0.020  1.090
 BUO  C4  H2  single  0.970  0.020  1.090
 BUO  C4  H3  single  0.970  0.020  1.090
 BUO  C3  H4  single  0.970  0.020  1.090
 BUO  C3  H5  single  0.970  0.020  1.090
 BUO  C3  H6  single  0.970  0.020  1.090

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
 BUO  C2  C1  C4  116.83  3.000
 BUO  C4  C1  O1  124.34  3.000
 BUO  C2  C1  O1  118.84  3.000
 BUO  H3  C4  H2  109.37  3.000
 BUO  H3  C4  H1  109.19  3.000
 BUO  H2  C4  H1  106.67  3.000
 BUO  H3  C4  C1  110.60  3.000
 BUO  H2  C4  C1  110.53  3.000
 BUO  H1  C4  C1  110.39  3.000
 BUO  O2  C2  C3  124.34  3.000
 BUO  O2  C2  C1  118.84  3.000
 BUO  C3  C2  C1  116.82  3.000
 BUO  H6  C3  H5  109.20  3.000
 BUO  H6  C3  H4  109.36  3.000
 BUO  H5  C3  H4  106.68  3.000
 BUO  H6  C3  C2  110.61  3.000
 BUO  H5  C3  C2  110.37  3.000
 BUO  H4  C3  C2  110.53  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
 BUO  Var_01  C3  C2  C1  O1    0.16  30.0  3
 BUO  Var_02  H1  C4  C1  O1  119.29  30.0  3
 BUO  Var_03  H4  C3  C2  C1  -57.36  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
 BUO  plan-1  O1  0.020
 BUO  plan-1  C1  0.020
 BUO  plan-1  C4  0.020
 BUO  plan-1  C2  0.020
 BUO  plan-2  C1  0.020
 BUO  plan-2  C2  0.020
 BUO  plan-2  C3  0.020
 BUO  plan-2  O2  0.020

