# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 05:00:22 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: pentan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(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
 PNH  PNH  'pentan-2-one             '  ligand  16  6  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PNH
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
 PNH  C1   C  CH3   0  -0.663   2.7434  -0.2623  -0.0960
 PNH  C3   C  CH2   0  -0.551   0.2434  -0.5039   0.0456
 PNH  C4   C  C     0   0.394  -1.1203   0.1228   0.1730
 PNH  O6   O  O     0  -0.410  -1.2738   1.3066   0.3794
 PNH  C5   C  CH3   0  -0.767  -2.2851  -0.8167   0.0129
 PNH  C2   C  CH2   0  -0.422   1.4129   0.4673   0.0322
 PNH  H1   H  HCH3  0   0.219   2.8952  -0.9570   0.7327
 PNH  H1A  H  HCH3  0   0.219   2.7902  -0.8404  -1.0209
 PNH  H1B  H  HCH3  0   0.231   3.5807   0.4357  -0.0997
 PNH  H3   H  HCH2  0   0.265   0.3472  -1.2139   0.8752
 PNH  H3A  H  HCH2  0   0.258   0.2471  -1.1306  -0.8537
 PNH  H5   H  HCH3  0   0.256  -2.1098  -1.7569   0.5364
 PNH  H5A  H  HCH3  0   0.257  -3.2129  -0.3695   0.3638
 PNH  H5B  H  HCH3  0   0.268  -2.3981  -1.0639  -1.0456
 PNH  H2   H  HCH2  0   0.224   1.4074   1.0645   0.9466
 PNH  H2A  H  HCH2  0   0.224   1.2986   1.1707  -0.7959

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
 PNH  C1  C2   single  1.523  0.020  1.523
 PNH  C3  C4   single  1.506  0.020  1.506
 PNH  C3  C2   single  1.520  0.020  1.520
 PNH  C4  O6   double  1.211  0.020  1.211
 PNH  C4  C5   single  1.505  0.020  1.505
 PNH  C1  H1   single  0.970  0.020  1.090
 PNH  C1  H1A  single  0.970  0.020  1.090
 PNH  C1  H1B  single  0.970  0.020  1.090
 PNH  C3  H3   single  0.970  0.020  1.090
 PNH  C3  H3A  single  0.970  0.020  1.090
 PNH  C5  H5   single  0.970  0.020  1.090
 PNH  C5  H5A  single  0.970  0.020  1.090
 PNH  C5  H5B  single  0.970  0.020  1.090
 PNH  C2  H2   single  0.970  0.020  1.090
 PNH  C2  H2A  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
 PNH  H1B  C1  H1A  107.65  3.000
 PNH  H1B  C1  H1   107.65  3.000
 PNH  H1A  C1  H1   107.46  3.000
 PNH  H1B  C1  C2   111.38  3.000
 PNH  H1A  C1  C2   111.25  3.000
 PNH  H1   C1  C2   111.25  3.000
 PNH  H3A  C3  H3   104.49  3.000
 PNH  H3A  C3  C2   110.82  3.000
 PNH  H3   C3  C2   110.33  3.000
 PNH  H3A  C3  C4   108.08  3.000
 PNH  H3   C3  C4   106.92  3.000
 PNH  C2   C3  C4   115.56  3.000
 PNH  C5   C4  O6   122.02  3.000
 PNH  C5   C4  C3   115.59  3.000
 PNH  O6   C4  C3   122.39  3.000
 PNH  H5B  C5  H5A  108.49  3.000
 PNH  H5B  C5  H5   106.65  3.000
 PNH  H5A  C5  H5   109.67  3.000
 PNH  H5B  C5  C4   108.93  3.000
 PNH  H5A  C5  C4   111.66  3.000
 PNH  H5   C5  C4   111.27  3.000
 PNH  H2A  C2  H2   106.38  3.000
 PNH  H2A  C2  C3   109.73  3.000
 PNH  H2   C2  C3   109.76  3.000
 PNH  H2A  C2  C1   109.64  3.000
 PNH  H2   C2  C1   109.68  3.000
 PNH  C3   C2  C1   111.52  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
 PNH  Var_01  C4  C3  C2  C1  179.85  30.0  1
 PNH  Var_02  C2  C3  C4  O6   -6.79  30.0  2
 PNH  Var_03  H5  C5  C4  C3   42.42  30.0  3
 PNH  Var_04  H1  C1  C2  C3  -59.57  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
 PNH  plan-1  C3  0.020
 PNH  plan-1  C4  0.020
 PNH  plan-1  O6  0.020
 PNH  plan-1  C5  0.020

