# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 14:07:06 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 3-methyl-2H-furo[2,3-c]pyran-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C2C=COC=C2OC1=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
 KKN  KKN  3-methyl-2H-furo[2,3-c]pyran-2-one  ligand  17  11  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KKN
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
 KKN  O01  O  O2    0  -0.396   2.7547  -0.4585   0.0196
 KKN  C02  C  C1    0  -0.016   1.7021  -1.3028  -0.0185
 KKN  C03  C  CR5   0   0.256   0.4636  -0.8017  -0.0271
 KKN  C04  C  CR5   0   0.182   0.1981   0.6075   0.0026
 KKN  C05  C  C1    0  -0.449   1.3472   1.4506   0.0415
 KKN  C06  C  C1    0   0.060   2.5603   0.8666   0.0477
 KKN  C07  C  CR5   0  -0.172  -1.1526   0.7721  -0.0155
 KKN  C08  C  CR5   0   0.498  -1.7277  -0.5533  -0.0569
 KKN  O09  O  O     0  -0.429  -2.8713  -0.9299  -0.0843
 KKN  O10  O  O     0  -0.479  -0.6949  -1.4859  -0.0632
 KKN  C11  C  CH3   0  -0.731  -1.9722   2.0120   0.0021
 KKN  H1   H  H     0   0.322   1.9798  -2.3464  -0.0391
 KKN  H2   H  H     0   0.291   1.2789   2.5282   0.0656
 KKN  H3   H  H     0   0.317   3.4932   1.4107   0.0764
 KKN  H5   H  HCH3  0   0.250  -2.6153   2.0792  -0.8771
 KKN  H6   H  HCH3  0   0.250  -2.6202   2.0512   0.8795
 KKN  H7   H  HCH3  0   0.246  -1.3413   2.8992   0.0183

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
 KKN  C06  O01  single  1.340  0.020  1.340
 KKN  C06  C05  double  1.346  0.020  1.346
 KKN  O01  C02  single  1.350  0.020  1.350
 KKN  C05  C04  single  1.426  0.020  1.426
 KKN  C02  C03  double  1.336  0.020  1.336
 KKN  C04  C03  single  1.434  0.020  1.434
 KKN  C04  C07  double  1.361  0.020  1.361
 KKN  C03  O10  single  1.346  0.020  1.346
 KKN  C07  C11  single  1.486  0.020  1.486
 KKN  C07  C08  single  1.445  0.020  1.445
 KKN  O10  C08  single  1.392  0.020  1.392
 KKN  C08  O09  double  1.204  0.020  1.204
 KKN  C02  H1   single  0.930  0.020  1.080
 KKN  C05  H2   single  0.930  0.020  1.080
 KKN  C06  H3   single  0.930  0.020  1.080
 KKN  C11  H5   single  0.970  0.020  1.090
 KKN  C11  H6   single  0.970  0.020  1.090
 KKN  C11  H7   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
 KKN  C06  O01  C02  120.41  3.000
 KKN  H1   C02  C03  126.91  3.000
 KKN  H1   C02  O01  113.85  3.000
 KKN  C03  C02  O01  119.23  3.000
 KKN  O10  C03  C04  109.92  3.000
 KKN  O10  C03  C02  127.40  3.000
 KKN  C04  C03  C02  122.68  3.000
 KKN  C07  C04  C05  136.78  3.000
 KKN  C07  C04  C03  107.60  3.000
 KKN  C05  C04  C03  115.62  3.000
 KKN  H2   C05  C06  119.31  3.000
 KKN  H2   C05  C04  122.66  3.000
 KKN  C06  C05  C04  118.02  3.000
 KKN  H3   C06  C05  124.03  3.000
 KKN  H3   C06  O01  111.93  3.000
 KKN  C05  C06  O01  124.04  3.000
 KKN  C11  C07  C08  123.08  3.000
 KKN  C08  C07  C04  106.52  3.000
 KKN  C11  C07  C04  130.40  3.000
 KKN  O10  C08  O09  119.68  3.000
 KKN  O09  C08  C07  131.70  3.000
 KKN  O10  C08  C07  108.62  3.000
 KKN  C08  O10  C03  107.34  3.000
 KKN  H7   C11  H6   107.63  3.000
 KKN  H7   C11  H5   107.66  3.000
 KKN  H6   C11  H5   107.19  3.000
 KKN  H7   C11  C07  111.12  3.000
 KKN  H6   C11  C07  111.52  3.000
 KKN  H5   C11  C07  111.51  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
 KKN  Var_01  C04  C05  C06  O01    0.01  30.0  1
 KKN  Var_02  C04  C03  C02  O01   -0.00  30.0  1
 KKN  Var_03  C05  C06  O01  C02    0.03  30.0  1
 KKN  Var_04  C06  C05  C04  C03   -0.04  30.0  1
 KKN  Var_05  H5   C11  C07  C04  121.05  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
 KKN  plan-1  C02  0.020
 KKN  plan-1  C03  0.020
 KKN  plan-1  C04  0.020
 KKN  plan-1  C05  0.020
 KKN  plan-1  C07  0.020
 KKN  plan-1  C08  0.020
 KKN  plan-1  O09  0.020
 KKN  plan-1  O10  0.020
 KKN  plan-1  C11  0.020

