# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:18:51 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  13  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_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  -0.661  -0.2545   0.0500   2.8004
 BUA  C2   C  CH2    0  -0.410   0.4158   0.0265   1.4321
 BUA  C3   C  CH2    0  -0.570  -0.5948   0.0338   0.2964
 BUA  C4   C  C      0   0.407  -0.0193   0.0102  -1.1304
 BUA  O1   O  O      0  -0.610   1.2206   0.0023  -1.2606
 BUA  O2   O  OC    -1  -0.636  -0.8579   0.0025  -2.0574
 BUA  H11  H  HCH3   0   0.211  -0.9081  -0.8148   2.9358
 BUA  H12  H  HCH3   0   0.221   0.4763   0.0405   3.6105
 BUA  H13  H  HCH3   0   0.211  -0.8704   0.9439   2.9234
 BUA  H21  H  HCH2   0   0.204   1.0832   0.8867   1.3382
 BUA  H22  H  HCH2   0   0.203   1.0542  -0.8571   1.3533
 BUA  H31  H  HCH2   0   0.214  -1.2738  -0.8205   0.4050
 BUA  H32  H  HCH2   0   0.215  -1.2411   0.9152   0.3882

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  1.524  0.020  1.524
 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  1.539  0.020  1.539
 BUA  C3  H31  single  0.970  0.020  1.090
 BUA  C3  H32  single  0.970  0.020  1.090
 BUA  C4  O1   deloc   1.247  0.020  1.247
 BUA  C4  O2   deloc   1.250  0.020  1.250

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  107.53  3.000
 BUA  H13  C1  H11  107.24  3.000
 BUA  H12  C1  H11  107.57  3.000
 BUA  H13  C1  C2   111.20  3.000
 BUA  H12  C1  C2   111.84  3.000
 BUA  H11  C1  C2   111.24  3.000
 BUA  H22  C2  H21  105.87  3.000
 BUA  H22  C2  C3   109.77  3.000
 BUA  H21  C2  C3   109.76  3.000
 BUA  H22  C2  C1   109.52  3.000
 BUA  H21  C2  C1   109.49  3.000
 BUA  C3   C2  C1   112.23  3.000
 BUA  H32  C3  H31  104.65  3.000
 BUA  H32  C3  C4   108.07  3.000
 BUA  H31  C3  C4   108.15  3.000
 BUA  H32  C3  C2   109.46  3.000
 BUA  H31  C3  C2   109.51  3.000
 BUA  C4   C3  C2   116.36  3.000
 BUA  O2   C4  O1   126.13  3.000
 BUA  O2   C4  C3   115.91  3.000
 BUA  O1   C4  C3   117.96  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  Var_01  C4   C3  C2  C1  -179.95  30.0  3
 BUA  Var_02  O1   C4  C3  C2    -0.79  30.0  3
 BUA  Var_03  H11  C1  C2  C3    59.46  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

