# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 03:21:45 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: quinoline-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#Cc1cnc2ccccc2c1
#
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
 KDV  KDV  'quinoline-3-carbonitrile '  ligand  18  12  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KDV
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
 KDV  C2   C  CSP   0   0.014  -3.1448  -0.2876  -0.0404
 KDV  C3   C  CR6   0  -0.060  -1.7559   0.0183  -0.0209
 KDV  C6   C  CR66  0   0.222   0.8690   0.7567   0.0034
 KDV  C7   C  CR16  0  -0.271   2.2257   1.1437   0.0104
 KDV  C8   C  CR16  0  -0.227   3.2113   0.1950  -0.0061
 KDV  C10  C  CR16  0  -0.277   1.5846  -1.5830  -0.0331
 KDV  C11  C  CR66  0   0.099   0.5464  -0.6250  -0.0183
 KDV  C12  C  CR16  0  -0.154  -0.8152  -0.9779  -0.0281
 KDV  N1   N  NS    0  -0.186  -4.2721  -0.5240  -0.0568
 KDV  C4   C  CR16  0  -0.047  -1.3286   1.3716   0.0043
 KDV  N5   N  N     0  -0.387  -0.0800   1.7234   0.0167
 KDV  C9   C  CR16  0  -0.230   2.8898  -1.1781  -0.0283
 KDV  H14  H  HCR6  0   0.256   2.4600   2.1995   0.0274
 KDV  H15  H  HCR6  0   0.250   4.2502   0.4957  -0.0022
 KDV  H17  H  HCR6  0   0.240   1.3376  -2.6368  -0.0492
 KDV  H18  H  HCR6  0   0.257  -1.1104  -2.0193  -0.0419
 KDV  H13  H  HCR6  0   0.259  -2.0717   2.1614   0.0146
 KDV  H16  H  HCR6  0   0.242   3.6842  -1.9112  -0.0412

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
 KDV  C10  C9   aromatic  1.367  0.020  1.367
 KDV  C10  C11  aromatic  1.413  0.020  1.413
 KDV  C9   C8   aromatic  1.410  0.020  1.410
 KDV  C12  C11  aromatic  1.407  0.020  1.407
 KDV  C12  C3   aromatic  1.370  0.020  1.370
 KDV  C11  C6   aromatic  1.419  0.020  1.419
 KDV  C8   C7   aromatic  1.368  0.020  1.368
 KDV  C3   C2   single    1.422  0.020  1.422
 KDV  C3   C4   aromatic  1.419  0.020  1.419
 KDV  N1   C2   triple    1.152  0.020  1.152
 KDV  C6   C7   aromatic  1.411  0.020  1.411
 KDV  C6   N5   aromatic  1.355  0.020  1.355
 KDV  C4   N5   aromatic  1.297  0.020  1.297
 KDV  C7   H14  single    0.930  0.020  1.080
 KDV  C8   H15  single    0.930  0.020  1.080
 KDV  C10  H17  single    0.930  0.020  1.080
 KDV  C12  H18  single    0.930  0.020  1.080
 KDV  C4   H13  single    0.930  0.020  1.080
 KDV  C9   H16  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
 KDV  N1   C2   C3   180.00  3.000
 KDV  C4   C3   C12  119.12  3.000
 KDV  C4   C3   C2   119.95  3.000
 KDV  C12  C3   C2   120.93  3.000
 KDV  N5   C6   C11  122.40  3.000
 KDV  N5   C6   C7   118.54  3.000
 KDV  C11  C6   C7   119.06  3.000
 KDV  H14  C7   C8   121.40  3.000
 KDV  H14  C7   C6   118.44  3.000
 KDV  C8   C7   C6   120.17  3.000
 KDV  H15  C8   C9   119.32  3.000
 KDV  H15  C8   C7   119.95  3.000
 KDV  C9   C8   C7   120.73  3.000
 KDV  H17  C10  C9   120.42  3.000
 KDV  H17  C10  C11  119.52  3.000
 KDV  C9   C10  C11  120.06  3.000
 KDV  C12  C11  C10  122.76  3.000
 KDV  C12  C11  C6   117.67  3.000
 KDV  C10  C11  C6   119.57  3.000
 KDV  H18  C12  C11  120.36  3.000
 KDV  H18  C12  C3   120.81  3.000
 KDV  C11  C12  C3   118.82  3.000
 KDV  H13  C4   N5   117.51  3.000
 KDV  H13  C4   C3   119.23  3.000
 KDV  N5   C4   C3   123.26  3.000
 KDV  C4   N5   C6   118.72  3.000
 KDV  H16  C9   C10  120.06  3.000
 KDV  H16  C9   C8   119.53  3.000
 KDV  C10  C9   C8   120.41  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
 KDV  CONST_01  C10  C11  C12  C3   180.00  0.0  0
 KDV  CONST_02  C6   C11  C12  C3     0.00  0.0  0
 KDV  CONST_03  C6   N5   C4   C3     0.00  0.0  0
 KDV  CONST_04  C9   C10  C11  C6     0.00  0.0  0
 KDV  CONST_05  C9   C8   C7   C6     0.00  0.0  0
 KDV  CONST_06  C10  C9   C8   C7     0.00  0.0  0
 KDV  CONST_07  C10  C11  C6   C7     0.00  0.0  0
 KDV  CONST_08  C12  C11  C6   C7   180.00  0.0  0
 KDV  CONST_09  C4   N5   C6   C7   180.00  0.0  0
 KDV  CONST_10  C11  C10  C9   C8     0.00  0.0  0
 KDV  CONST_11  C11  C6   C7   C8     0.00  0.0  0
 KDV  CONST_12  N5   C6   C7   C8   180.00  0.0  0
 KDV  CONST_13  N5   C6   C11  C10  180.00  0.0  0
 KDV  CONST_14  C4   C3   C12  C11    0.00  0.0  0
 KDV  CONST_15  C4   N5   C6   C11    0.00  0.0  0
 KDV  CONST_16  C9   C10  C11  C12  180.00  0.0  0
 KDV  CONST_17  N5   C6   C11  C12    0.00  0.0  0
 KDV  CONST_18  N5   C4   C3   C12    0.00  0.0  0
 KDV  CONST_19  C11  C12  C3   C2   180.00  0.0  0
 KDV  CONST_20  N5   C4   C3   C2   180.00  0.0  0
 KDV  CONST_21  H17  C10  C11  C6   180.00  0.0  0
 KDV  CONST_22  H18  C12  C11  C6   180.00  0.0  0
 KDV  CONST_23  H15  C8   C7   C6   180.00  0.0  0
 KDV  CONST_24  H13  C4   N5   C6   180.00  0.0  0
 KDV  CONST_25  H16  C9   C8   C7   180.00  0.0  0
 KDV  CONST_26  H14  C7   C6   C11  180.00  0.0  0

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
 KDV  plan-1  C2   0.020
 KDV  plan-1  C3   0.020
 KDV  plan-1  C6   0.020
 KDV  plan-1  C7   0.020
 KDV  plan-1  C8   0.020
 KDV  plan-1  C10  0.020
 KDV  plan-1  C11  0.020
 KDV  plan-1  C12  0.020
 KDV  plan-1  N1   0.020
 KDV  plan-1  C4   0.020
 KDV  plan-1  N5   0.020
 KDV  plan-1  C9   0.020
 KDV  plan-1  H14  0.020
 KDV  plan-1  H15  0.020
 KDV  plan-1  H17  0.020
 KDV  plan-1  H18  0.020
 KDV  plan-1  H13  0.020
 KDV  plan-1  H16  0.020

