# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 04:44:15 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: cyclopentanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCCC1
#
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
 MFW  MFW  'cyclopentanone           '  ligand  14  6  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MFW
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
 MFW  C1   C  CH2   0  -0.457   1.4053   0.7468  -0.2347
 MFW  O1   O  O     0  -0.410  -2.0433  -0.0572   0.2269
 MFW  C2   C  CH2   0  -0.457   1.4727  -0.7182   0.2132
 MFW  C3   C  CH2   0  -0.566   0.0589  -1.2397  -0.0331
 MFW  C4   C  C     0   0.396  -0.8378  -0.0331   0.1556
 MFW  C5   C  CH2   0  -0.565   0.0279   1.2066   0.2349
 MFW  H1   H  HCH2  0   0.246   2.2158   1.3504   0.1719
 MFW  H2   H  HCH2  0   0.235   1.4680   0.8063  -1.3241
 MFW  H4   H  HCH2  0   0.246   2.2332  -1.2876  -0.3196
 MFW  H5   H  HCH2  0   0.235   1.7103  -0.7705   1.2784
 MFW  H6   H  HCH2  0   0.275  -0.0568  -1.5718  -1.0710
 MFW  H7   H  HCH2  0   0.275  -0.2465  -2.0717   0.6028
 MFW  H9   H  HCH2  0   0.274   0.0611   1.5118   1.2872
 MFW  H10  H  HCH2  0   0.274  -0.4008   2.0381  -0.3255

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
 MFW  C5  C1   single  1.526  0.020  1.526
 MFW  C5  C4   single  1.514  0.020  1.514
 MFW  O1  C4   double  1.208  0.020  1.208
 MFW  C1  C2   single  1.533  0.020  1.533
 MFW  C4  C3   single  1.515  0.020  1.515
 MFW  C3  C2   single  1.527  0.020  1.527
 MFW  C1  H1   single  0.970  0.020  1.090
 MFW  C1  H2   single  0.970  0.020  1.090
 MFW  C2  H4   single  0.970  0.020  1.090
 MFW  C2  H5   single  0.970  0.020  1.090
 MFW  C3  H6   single  0.970  0.020  1.090
 MFW  C3  H7   single  0.970  0.020  1.090
 MFW  C5  H9   single  0.970  0.020  1.090
 MFW  C5  H10  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
 MFW  H2   C1  H1  107.41  3.000
 MFW  H2   C1  C5  110.01  3.000
 MFW  H1   C1  C5  112.93  3.000
 MFW  H2   C1  C2  109.92  3.000
 MFW  H1   C1  C2  112.81  3.000
 MFW  C5   C1  C2  103.75  3.000
 MFW  H5   C2  H4  107.46  3.000
 MFW  H5   C2  C3  110.01  3.000
 MFW  H4   C2  C3  112.90  3.000
 MFW  H5   C2  C1  109.88  3.000
 MFW  H4   C2  C1  112.78  3.000
 MFW  C3   C2  C1  103.80  3.000
 MFW  H7   C3  H6  106.95  3.000
 MFW  H7   C3  C4  111.66  3.000
 MFW  H6   C3  C4  107.26  3.000
 MFW  H7   C3  C2  115.20  3.000
 MFW  H6   C3  C2  110.73  3.000
 MFW  C4   C3  C2  104.83  3.000
 MFW  C5   C4  C3  108.68  3.000
 MFW  C3   C4  O1  125.60  3.000
 MFW  C5   C4  O1  125.72  3.000
 MFW  H10  C5  H9  107.04  3.000
 MFW  H10  C5  C4  111.87  3.000
 MFW  H9   C5  C4  107.19  3.000
 MFW  H10  C5  C1  115.24  3.000
 MFW  H9   C5  C1  110.61  3.000
 MFW  C4   C5  C1  104.66  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
 MFW  Var_01  C3  C4  C5  C1   12.86  30.0  1
 MFW  Var_02  C4  C5  C1  C2  -31.41  30.0  1
 MFW  Var_03  C5  C4  C3  C2   10.85  30.0  1
 MFW  Var_04  C5  C1  C2  C3   38.35  30.0  1

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
 MFW  plan-1  O1  0.020
 MFW  plan-1  C3  0.020
 MFW  plan-1  C4  0.020
 MFW  plan-1  C5  0.020

