# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 04:51:23 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 7-methyl-2H-isoquinolin-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2C=CNC(=O)c2c1
#
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
 KUF  KUF  7-methyl-2H-isoquinolin-1-one  ligand  21  12  .  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_KUF
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
 KUF  C4    C  CR16  0  -0.304  -0.9769  -1.8266   0.0593
 KUF  C3    C  CR16  0  -0.273  -2.1833  -1.1682   0.0427
 KUF  C12   C  CR16  0  -0.335  -1.0698   0.9450  -0.0164
 KUF  C5    C  CR66  0   0.211   0.2309  -1.1096   0.0385
 KUF  C11   C  CR66  0  -0.134   0.1697   0.2939   0.0004
 KUF  C2    C  CR6   0   0.100  -2.2533   0.2355   0.0041
 KUF  C6    C  CR16  0  -0.444   1.5077  -1.7597   0.0538
 KUF  C7    C  CR16  0   0.032   2.6218  -1.0067   0.0314
 KUF  C9    C  CR6   0   0.530   1.3976   1.0913  -0.0233
 KUF  C1    C  CH3   0  -0.723  -3.5846   0.9256  -0.0111
 KUF  N8    N  NR16  0  -0.679   2.5530   0.3582  -0.0055
 KUF  O10   O  O     0  -0.483   1.4273   2.3158  -0.0563
 KUF  H4    H  HCR6  0   0.258  -0.9494  -2.9089   0.0875
 KUF  H3    H  HCR6  0   0.257  -3.1006  -1.7453   0.0589
 KUF  H12   H  HCR6  0   0.254  -1.0956   2.0273  -0.0456
 KUF  H6    H  HCR6  0   0.268   1.5785  -2.8374   0.0818
 KUF  H11C  H  HCH3  0   0.248  -4.1492   0.7149   0.8987
 KUF  H12C  H  HCH3  0   0.246  -3.4729   2.0058  -0.0915
 KUF  H13C  H  HCH3  0   0.247  -4.1948   0.5868  -0.8496
 KUF  H7    H  HCR6  0   0.306   3.6185  -1.4216   0.0411
 KUF  H8    H  HNR6  0   0.419   3.4178   0.8804  -0.0212

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
 KUF  C4   C3    aromatic  1.374  0.020  1.374
 KUF  C4   C5    aromatic  1.405  0.020  1.405
 KUF  C3   C2    aromatic  1.406  0.020  1.406
 KUF  C12  C11   aromatic  1.400  0.020  1.400
 KUF  C12  C2    aromatic  1.380  0.020  1.380
 KUF  C5   C11   aromatic  1.405  0.020  1.405
 KUF  C5   C6    single    1.433  0.020  1.433
 KUF  C11  C9    single    1.464  0.020  1.464
 KUF  C2   C1    single    1.500  0.020  1.500
 KUF  C6   C7    double    1.345  0.020  1.345
 KUF  C7   N8    single    1.367  0.020  1.367
 KUF  C9   N8    single    1.369  0.020  1.369
 KUF  C9   O10   double    1.225  0.020  1.225
 KUF  C4   H4    single    0.930  0.020  1.080
 KUF  C3   H3    single    0.930  0.020  1.080
 KUF  C12  H12   single    0.930  0.020  1.080
 KUF  C6   H6    single    0.930  0.020  1.080
 KUF  C1   H11C  single    0.970  0.020  1.090
 KUF  C1   H12C  single    0.970  0.020  1.090
 KUF  C1   H13C  single    0.970  0.020  1.090
 KUF  C7   H7    single    0.930  0.020  1.080
 KUF  N8   H8    single    0.860  0.020  1.020

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
 KUF  H4    C4   C5    119.25  3.000
 KUF  H4    C4   C3    120.09  3.000
 KUF  C5    C4   C3    120.66  3.000
 KUF  H3    C3   C2    119.33  3.000
 KUF  H3    C3   C4    119.18  3.000
 KUF  C2    C3   C4    121.49  3.000
 KUF  H12   C12  C2    119.59  3.000
 KUF  H12   C12  C11   119.09  3.000
 KUF  C2    C12  C11   121.33  3.000
 KUF  C6    C5   C11   119.48  3.000
 KUF  C6    C5   C4    122.30  3.000
 KUF  C11   C5   C4    118.21  3.000
 KUF  C9    C11  C5    120.52  3.000
 KUF  C9    C11  C12   119.26  3.000
 KUF  C5    C11  C12   120.22  3.000
 KUF  C1    C2   C12   121.64  3.000
 KUF  C1    C2   C3    120.26  3.000
 KUF  C12   C2   C3    118.10  3.000
 KUF  H6    C6   C7    120.31  3.000
 KUF  H6    C6   C5    120.75  3.000
 KUF  C7    C6   C5    118.94  3.000
 KUF  H7    C7   N8    115.49  3.000
 KUF  H7    C7   C6    123.33  3.000
 KUF  N8    C7   C6    121.19  3.000
 KUF  O10   C9   N8    121.02  3.000
 KUF  O10   C9   C11   124.40  3.000
 KUF  N8    C9   C11   114.58  3.000
 KUF  H13C  C1   H12C  107.98  3.000
 KUF  H13C  C1   H11C  106.94  3.000
 KUF  H12C  C1   H11C  107.83  3.000
 KUF  H13C  C1   C2    111.19  3.000
 KUF  H12C  C1   C2    111.48  3.000
 KUF  H11C  C1   C2    111.22  3.000
 KUF  H8    N8   C9    116.46  3.000
 KUF  H8    N8   C7    118.26  3.000
 KUF  C9    N8   C7    125.29  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
 KUF  CONST_01  C12   C2   C3   C4     0.00   0.0  0
 KUF  CONST_02  C12   C11  C5   C4     0.00   0.0  0
 KUF  CONST_03  C11   C5   C4   C3     0.00   0.0  0
 KUF  CONST_04  C11   C12  C2   C3     0.00   0.0  0
 KUF  CONST_05  C2    C3   C4   C5     0.00   0.0  0
 KUF  CONST_06  C2    C12  C11  C5     0.00   0.0  0
 KUF  CONST_07  C7    N8   C9   C11    0.00   0.0  0
 KUF  CONST_08  C1    C2   C3   C4   180.00   0.0  0
 KUF  CONST_09  C1    C2   C12  C11  180.00   0.0  0
 KUF  CONST_10  O10   C9   N8   C7   180.00   0.0  0
 KUF  CONST_11  H12   C12  C2   C3   180.00   0.0  0
 KUF  CONST_12  H3    C3   C2   C12  180.00   0.0  0
 KUF  CONST_13  H4    C4   C5   C11  180.00   0.0  0
 KUF  CONST_14  H8    N8   C9   C11  180.00   0.0  0
 KUF  Var_01    H11C  C1   C2   C3    62.46  30.0  2

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
 KUF  plan-1  C4   0.020
 KUF  plan-1  C3   0.020
 KUF  plan-1  C12  0.020
 KUF  plan-1  C5   0.020
 KUF  plan-1  C11  0.020
 KUF  plan-1  C2   0.020
 KUF  plan-1  C6   0.020
 KUF  plan-1  C7   0.020
 KUF  plan-1  C9   0.020
 KUF  plan-1  C1   0.020
 KUF  plan-1  N8   0.020
 KUF  plan-1  O10  0.020
 KUF  plan-1  H4   0.020
 KUF  plan-1  H3   0.020
 KUF  plan-1  H12  0.020
 KUF  plan-1  H6   0.020
 KUF  plan-1  H7   0.020
 KUF  plan-1  H8   0.020

