# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 06:21:46 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(O)=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
 BUA  BUA  'butanoic acid            '  ligand  14  6  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BUA
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
 BUA  C1   C  CH3   0  -0.663  -0.2599  -0.0102   2.7879
 BUA  C2   C  CH2   0  -0.424   0.4572   0.0184   1.4453
 BUA  C3   C  CH2   0  -0.569  -0.5315   0.0097   0.2902
 BUA  C4   C  C     0   0.547   0.1121   0.0374  -1.0677
 BUA  O1   O  O     0  -0.447   1.2999   0.0427  -1.2768
 BUA  O2   O  OH1   0  -0.598  -0.7918   0.0531  -2.0446
 BUA  H11  H  HCH3  0   0.220  -0.8767  -0.9053   2.8879
 BUA  H12  H  HCH3  0   0.233   0.4494  -0.0030   3.6154
 BUA  H13  H  HCH3  0   0.220  -0.9151   0.8551   2.9059
 BUA  H21  H  HCH2  0   0.228   1.0894   0.9069   1.3846
 BUA  H22  H  HCH2  0   0.228   1.1250  -0.8420   1.3671
 BUA  H31  H  HCH2  0   0.274  -1.1723  -0.8767   0.3430
 BUA  H32  H  HCH2  0   0.273  -1.2133   0.8630   0.3634
 BUA  HO2  H  HOH1  0   0.478  -0.3462   0.0663  -2.9046

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
 BUA  C1  C2   single  1.522  0.020  1.522
 BUA  C1  H11  single  0.970  0.020  1.090
 BUA  C1  H12  single  0.970  0.020  1.090
 BUA  C1  H13  single  0.970  0.020  1.090
 BUA  C2  C3   single  1.520  0.020  1.520
 BUA  C2  H21  single  0.970  0.020  1.090
 BUA  C2  H22  single  0.970  0.020  1.090
 BUA  C3  C4   single  1.503  0.020  1.503
 BUA  C3  H31  single  0.970  0.020  1.090
 BUA  C3  H32  single  0.970  0.020  1.090
 BUA  C4  O1   double  1.206  0.020  1.206
 BUA  C4  O2   single  1.331  0.020  1.331
 BUA  O2  HO2  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
 BUA  H13  C1  H12  107.66  3.000
 BUA  H13  C1  H11  107.51  3.000
 BUA  H12  C1  H11  107.67  3.000
 BUA  H13  C1  C2   111.29  3.000
 BUA  H12  C1  C2   111.28  3.000
 BUA  H11  C1  C2   111.24  3.000
 BUA  H22  C2  H21  106.44  3.000
 BUA  H22  C2  C3   109.80  3.000
 BUA  H21  C2  C3   109.80  3.000
 BUA  H22  C2  C1   109.66  3.000
 BUA  H21  C2  C1   109.69  3.000
 BUA  C3   C2  C1   111.32  3.000
 BUA  H32  C3  H31  105.26  3.000
 BUA  H32  C3  C4   108.23  3.000
 BUA  H31  C3  C4   108.00  3.000
 BUA  H32  C3  C2   110.47  3.000
 BUA  H31  C3  C2   110.40  3.000
 BUA  C4   C3  C2   114.07  3.000
 BUA  O2   C4  O1   122.79  3.000
 BUA  O2   C4  C3   111.87  3.000
 BUA  O1   C4  C3   125.34  3.000
 BUA  HO2  O2  C4   109.83  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
 BUA  CONST_01  HO2  O2  C4  C3  180.00   0.0  0
 BUA  Var_01    C4   C3  C2  C1  179.98  30.0  3
 BUA  Var_02    O1   C4  C3  C2    1.27  30.0  3
 BUA  Var_03    H11  C1  C2  C3   59.99  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
 BUA  plan-1  C3   0.020
 BUA  plan-1  C4   0.020
 BUA  plan-1  O1   0.020
 BUA  plan-1  O2   0.020
 BUA  plan-1  HO2  0.020

