# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 06:00:09 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CNC(=O)C1=NNc2ccccc2C1=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
 KU1  KU1  N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine  ligand  26  18  .  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_KU1
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
 KU1  C1   C  C      0   0.399   4.5318  -0.6705  -0.3145
 KU1  C2   C  CH2    0  -0.411   3.6257   0.5331   0.0202
 KU1  O1   O  OC    -1  -0.609   5.7523  -0.4410  -0.2758
 KU1  O2   O  O      0  -0.599   3.9671  -1.7480  -0.5844
 KU1  C10  C  CR66   0  -0.085  -2.5716   0.4016  -0.0521
 KU1  C11  C  CR6    0   0.381  -1.3294   1.1705  -0.0778
 KU1  C3   C  C      0   0.548   1.2299   0.9763   0.2485
 KU1  C4   C  CR6    0  -0.113  -0.1338   0.3546   0.1537
 KU1  C5   C  CR66   0   0.430  -2.5224  -0.9838   0.1275
 KU1  C6   C  CR16   0  -0.322  -3.6933  -1.7533   0.1454
 KU1  C7   C  CR16   0  -0.243  -4.9033  -1.1226  -0.0133
 KU1  C8   C  CR16   0  -0.249  -4.9727   0.2676  -0.1927
 KU1  C9   C  CR16   0  -0.287  -3.8212   1.0171  -0.2131
 KU1  N1   N  NH1    0  -0.633   2.2374   0.1729  -0.0943
 KU1  N2   N  N      0  -0.169  -0.1721  -0.9348   0.3001
 KU1  N3   N  NR16   0  -0.539  -1.3013  -1.5742   0.2804
 KU1  H1   H  HCH2   0   0.242   3.8569   0.8787   1.0330
 KU1  H2   H  HCH2   0   0.241   3.8719   1.3613  -0.6516
 KU1  H4   H  HCR6   0   0.289  -3.6367  -2.8258   0.2816
 KU1  H5   H  HCR6   0   0.278  -5.8126  -1.7083   0.0008
 KU1  H6   H  HCR6   0   0.271  -5.9349   0.7452  -0.3167
 KU1  H7   H  HCR6   0   0.271  -3.8665   2.0889  -0.3513
 KU1  H8   H  HNH1   0   0.389   2.0651  -0.7874  -0.3572
 KU1  H9   H  HNR6   0   0.436  -1.2295  -2.5738   0.4047
 KU1  O3   O  O      0  -0.493   1.3783   2.1318   0.6250
 KU1  O4   O  O      0  -0.424  -1.3045   2.3721  -0.2984

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
 KU1  O3   C3   double    1.224  0.020  1.224
 KU1  N3   N2   single    1.298  0.020  1.298
 KU1  N3   C5   single    1.365  0.020  1.365
 KU1  N2   C4   double    1.298  0.020  1.298
 KU1  C6   C5   aromatic  1.401  0.020  1.401
 KU1  C6   C7   aromatic  1.374  0.020  1.374
 KU1  C5   C10  aromatic  1.398  0.020  1.398
 KU1  C4   C3   single    1.502  0.020  1.502
 KU1  C4   C11  single    1.466  0.020  1.466
 KU1  C3   N1   single    1.333  0.020  1.333
 KU1  C7   C8   aromatic  1.403  0.020  1.403
 KU1  C10  C11  single    1.461  0.020  1.461
 KU1  C10  C9   aromatic  1.402  0.020  1.402
 KU1  C11  O4   double    1.222  0.020  1.222
 KU1  N1   C2   single    1.439  0.020  1.439
 KU1  C2   C1   single    1.543  0.020  1.543
 KU1  C8   C9   aromatic  1.374  0.020  1.374
 KU1  C1   O2   deloc     1.246  0.020  1.246
 KU1  C1   O1   deloc     1.242  0.020  1.242
 KU1  C2   H1   single    0.970  0.020  1.090
 KU1  C2   H2   single    0.970  0.020  1.090
 KU1  C6   H4   single    0.930  0.020  1.080
 KU1  C7   H5   single    0.930  0.020  1.080
 KU1  C8   H6   single    0.930  0.020  1.080
 KU1  C9   H7   single    0.930  0.020  1.080
 KU1  N1   H8   single    0.860  0.020  1.020
 KU1  N3   H9   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
 KU1  O2  C1   O1   127.71  3.000
 KU1  O1  C1   C2   115.21  3.000
 KU1  O2  C1   C2   117.09  3.000
 KU1  H2  C2   H1   106.35  3.000
 KU1  H2  C2   N1   110.95  3.000
 KU1  H1  C2   N1   110.88  3.000
 KU1  H2  C2   C1   108.97  3.000
 KU1  H1  C2   C1   108.83  3.000
 KU1  N1  C2   C1   110.73  3.000
 KU1  C9  C10  C5   118.76  3.000
 KU1  C9  C10  C11  121.64  3.000
 KU1  C5  C10  C11  119.60  3.000
 KU1  O4  C11  C4   124.00  3.000
 KU1  O4  C11  C10  122.55  3.000
 KU1  C4  C11  C10  113.43  3.000
 KU1  N1  C3   C4   114.87  3.000
 KU1  N1  C3   O3   123.79  3.000
 KU1  C4  C3   O3   121.34  3.000
 KU1  N2  C4   C3   115.52  3.000
 KU1  C3  C4   C11  121.35  3.000
 KU1  N2  C4   C11  123.13  3.000
 KU1  N3  C5   C6   120.57  3.000
 KU1  C6  C5   C10  121.10  3.000
 KU1  N3  C5   C10  118.33  3.000
 KU1  H4  C6   C7   121.03  3.000
 KU1  H4  C6   C5   120.13  3.000
 KU1  C7  C6   C5   118.84  3.000
 KU1  H5  C7   C8   119.76  3.000
 KU1  H5  C7   C6   119.36  3.000
 KU1  C8  C7   C6   120.88  3.000
 KU1  H6  C8   C9   120.20  3.000
 KU1  H6  C8   C7   119.75  3.000
 KU1  C9  C8   C7   120.05  3.000
 KU1  H7  C9   C8   120.48  3.000
 KU1  H7  C9   C10  119.15  3.000
 KU1  C8  C9   C10  120.37  3.000
 KU1  H8  N1   C3   120.71  3.000
 KU1  H8  N1   C2   115.03  3.000
 KU1  C3  N1   C2   123.90  3.000
 KU1  N3  N2   C4   120.88  3.000
 KU1  H9  N3   N2   115.08  3.000
 KU1  H9  N3   C5   120.36  3.000
 KU1  N2  N3   C5   124.55  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
 KU1  CONST_01  C7  C6   C5   C10     0.00   0.0  0
 KU1  CONST_02  C7  C8   C9   C10     0.00   0.0  0
 KU1  CONST_03  C8  C7   C6   C5      0.00   0.0  0
 KU1  CONST_04  C8  C9   C10  C5      0.00   0.0  0
 KU1  CONST_05  C9  C10  C5   C6      0.00   0.0  0
 KU1  CONST_06  C9  C8   C7   C6      0.00   0.0  0
 KU1  CONST_07  H4  C6   C5   C10   180.00   0.0  0
 KU1  CONST_08  H6  C8   C9   C10   180.00   0.0  0
 KU1  CONST_09  H7  C9   C10  C11     0.00   0.0  0
 KU1  CONST_10  H5  C7   C6   C5    180.00   0.0  0
 KU1  CONST_11  C4  C3   N1   C2    180.00   0.0  0
 KU1  CONST_12  H8  N1   C3   C4      0.00   0.0  0
 KU1  CONST_13  O3  C3   N1   C2      0.00   0.0  0
 KU1  Var_01    N2  C4   C3   O3   -152.26  30.0  2
 KU1  Var_02    C3  N1   C2   C1    173.87  30.0  2
 KU1  Var_03    N1  C2   C1   O1    178.18  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
 KU1  plan-1  C10  0.020
 KU1  plan-1  C11  0.020
 KU1  plan-1  C3   0.020
 KU1  plan-1  C4   0.020
 KU1  plan-1  C5   0.020
 KU1  plan-1  C6   0.020
 KU1  plan-1  C7   0.020
 KU1  plan-1  C8   0.020
 KU1  plan-1  C9   0.020
 KU1  plan-1  N2   0.020
 KU1  plan-1  N3   0.020
 KU1  plan-1  H4   0.020
 KU1  plan-1  H5   0.020
 KU1  plan-1  H6   0.020
 KU1  plan-1  H7   0.020
 KU1  plan-1  H9   0.020
 KU1  plan-1  O4   0.020
 KU1  plan-2  C2   0.020
 KU1  plan-2  C3   0.020
 KU1  plan-2  C4   0.020
 KU1  plan-2  N1   0.020
 KU1  plan-2  H8   0.020
 KU1  plan-2  O3   0.020
 KU1  plan-3  C1   0.020
 KU1  plan-3  C2   0.020
 KU1  plan-3  O1   0.020
 KU1  plan-3  O2   0.020

