# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 01:58:34 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 2-methylcyclopenta-2,4-dien-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC=CC1=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
 KSW  KSW  2-methylcyclopenta-2,4-dien-1-one  ligand  13  7  .  2021-08-12  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KSW
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
 KSW  C1  C  CH3   0  -0.721   2.1533  -0.5792   0.0315
 KSW  C2  C  CR5   0  -0.006   0.6712  -0.5261   0.0246
 KSW  C3  C  CR15  0  -0.279  -0.2358  -1.5014   0.0949
 KSW  C4  C  CR15  0  -0.206  -1.6125  -0.9235   0.0498
 KSW  C5  C  CR15  0  -0.348  -1.5522   0.4048  -0.0495
 KSW  C6  C  CR5   0   0.335  -0.1038   0.7664  -0.0727
 KSW  O1  O  O     0  -0.356   0.3756   1.8702  -0.1520
 KSW  H1  H  HCH3  0   0.250   2.5686  -0.1611  -0.8875
 KSW  H2  H  HCH3  0   0.249   2.5653   0.0024   0.8584
 KSW  H3  H  HCH3  0   0.252   2.5084  -1.6037   0.1281
 KSW  H4  H  HCR5  0   0.274  -0.0393  -2.5611   0.1732
 KSW  H5  H  HCR5  0   0.281  -2.5071  -1.5278   0.0941
 KSW  H6  H  HCR5  0   0.275  -2.3628   1.1146  -0.1050

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
 KSW  C5  C6  single  1.493  0.020  1.493
 KSW  C5  C4  double  1.333  0.020  1.333
 KSW  O1  C6  double  1.206  0.020  1.206
 KSW  C6  C2  single  1.510  0.020  1.510
 KSW  C4  C3  single  1.494  0.020  1.494
 KSW  C2  C3  double  1.334  0.020  1.334
 KSW  C2  C1  single  1.483  0.020  1.483
 KSW  C1  H1  single  0.970  0.020  1.090
 KSW  C1  H2  single  0.970  0.020  1.090
 KSW  C1  H3  single  0.970  0.020  1.090
 KSW  C3  H4  single  0.930  0.020  1.080
 KSW  C4  H5  single  0.930  0.020  1.080
 KSW  C5  H6  single  0.930  0.020  1.080

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
 KSW  H3  C1  H2  108.13  3.000
 KSW  H3  C1  H1  108.11  3.000
 KSW  H2  C1  H1  106.86  3.000
 KSW  H3  C1  C2  111.11  3.000
 KSW  H2  C1  C2  111.20  3.000
 KSW  H1  C1  C2  111.26  3.000
 KSW  C6  C2  C3  106.27  3.000
 KSW  C3  C2  C1  130.79  3.000
 KSW  C6  C2  C1  122.94  3.000
 KSW  H4  C3  C4  123.31  3.000
 KSW  H4  C3  C2  126.67  3.000
 KSW  C4  C3  C2  110.02  3.000
 KSW  H5  C4  C5  126.70  3.000
 KSW  H5  C4  C3  123.06  3.000
 KSW  C5  C4  C3  110.24  3.000
 KSW  H6  C5  C6  124.66  3.000
 KSW  H6  C5  C4  128.70  3.000
 KSW  C6  C5  C4  106.64  3.000
 KSW  O1  C6  C5  127.47  3.000
 KSW  O1  C6  C2  125.70  3.000
 KSW  C5  C6  C2  106.83  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
 KSW  Var_01  C4  C5  C6  C2    0.07  30.0  1
 KSW  Var_02  C6  C5  C4  C3   -0.08  30.0  1
 KSW  Var_03  C5  C6  C2  C3   -0.03  30.0  1
 KSW  Var_04  C6  C2  C3  C4   -0.02  30.0  1
 KSW  Var_05  H1  C1  C2  C3  119.39  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
 KSW  plan-1  C2  0.020
 KSW  plan-1  C5  0.020
 KSW  plan-1  C6  0.020
 KSW  plan-1  O1  0.020

