# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 21:36:02 2021
#   Inital geometry file: a 69 line input string
#   Ligand name: 5-azanyl-2-pyrrol-1-yl-benzenecarbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(n2cccc2)c(c1)C#N
#
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
 SNQ  SNQ  5-azanyl-2-pyrrol-1-yl-benzenecarbonitrile  ligand  23  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SNQ
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
 SNQ  N1   N  NH2   0  -0.860  -37.1434  43.7997  84.2373
 SNQ  C4   C  CR16  0  -0.312  -37.3173  45.8612  82.9977
 SNQ  C5   C  CR16  0  -0.265  -36.8511  46.7130  82.0153
 SNQ  C6   C  CR6   0   0.314  -35.7460  46.3803  81.2447
 SNQ  C7   C  CR15  0  -0.069  -34.8642  48.5427  80.4590
 SNQ  C8   C  CR15  0  -0.362  -34.5131  49.0810  79.2505
 SNQ  C10  C  CR15  0  -0.071  -35.1939  46.9675  78.9090
 SNQ  N    N  NR5   0  -0.525  -35.2747  47.2534  80.2464
 SNQ  C1   C  CR6   0   0.013  -35.1150  45.1588  81.4919
 SNQ  C2   C  CR16  0  -0.341  -35.5898  44.2847  82.4641
 SNQ  C3   C  CR6   0   0.341  -36.7022  44.6239  83.2397
 SNQ  C9   C  CR15  0  -0.360  -34.7236  48.0796  78.2650
 SNQ  N2   N  NS    0  -0.242  -32.9822  44.4901  80.2044
 SNQ  H1   H  HNH2  0   0.390  -38.0924  43.9287  84.5477
 SNQ  H2   H  HNH2  0   0.390  -36.8769  42.8306  84.1828
 SNQ  H3   H  HCR6  0   0.279  -38.1842  46.1499  83.5791
 SNQ  H4   H  HCR6  0   0.283  -37.3598  47.6513  81.8362
 SNQ  H5   H  HCR5  0   0.280  -34.8386  48.9569  81.4539
 SNQ  H6   H  HCR5  0   0.246  -34.1389  50.0798  79.0898
 SNQ  H7   H  HCR5  0   0.283  -35.5004  46.0071  78.5270
 SNQ  H8   H  HCR6  0   0.288  -35.0842  43.3413  82.6254
 SNQ  H9   H  HCR5  0   0.247  -34.5570  48.1690  77.2032
 SNQ  C    C  CSP   0   0.052  -33.9400  44.7967  80.7662

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
 SNQ  C9   C10  aromatic  1.368  0.020  1.368
 SNQ  C9   C8   aromatic  1.421  0.020  1.421
 SNQ  C10  N    aromatic  1.370  0.020  1.370
 SNQ  C8   C7   aromatic  1.369  0.020  1.369
 SNQ  N2   C    triple    1.152  0.020  1.152
 SNQ  N    C7   aromatic  1.370  0.020  1.370
 SNQ  N    C6   single    1.408  0.020  1.408
 SNQ  C    C1   single    1.428  0.020  1.428
 SNQ  C6   C1   aromatic  1.397  0.020  1.397
 SNQ  C6   C5   aromatic  1.388  0.020  1.388
 SNQ  C1   C2   aromatic  1.391  0.020  1.391
 SNQ  C5   C4   aromatic  1.381  0.020  1.381
 SNQ  C2   C3   aromatic  1.398  0.020  1.398
 SNQ  C4   C3   aromatic  1.403  0.020  1.403
 SNQ  C3   N1   single    1.367  0.020  1.367
 SNQ  N1   H1   single    0.890  0.020  1.040
 SNQ  N1   H2   single    0.890  0.020  1.040
 SNQ  C4   H3   single    0.930  0.020  1.080
 SNQ  C5   H4   single    0.930  0.020  1.080
 SNQ  C7   H5   single    0.930  0.020  1.080
 SNQ  C8   H6   single    0.930  0.020  1.080
 SNQ  C10  H7   single    0.930  0.020  1.080
 SNQ  C2   H8   single    0.930  0.020  1.080
 SNQ  C9   H9   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
 SNQ  H2   N1   H1   112.93  3.000
 SNQ  H2   N1   C3   117.09  3.000
 SNQ  H1   N1   C3   116.86  3.000
 SNQ  H3   C4   C3   119.57  3.000
 SNQ  H3   C4   C5   119.18  3.000
 SNQ  C3   C4   C5   121.24  3.000
 SNQ  H4   C5   C6   119.36  3.000
 SNQ  H4   C5   C4   119.59  3.000
 SNQ  C6   C5   C4   121.05  3.000
 SNQ  C1   C6   N    121.11  3.000
 SNQ  C1   C6   C5   118.11  3.000
 SNQ  N    C6   C5   120.78  3.000
 SNQ  H5   C7   N    120.80  3.000
 SNQ  H5   C7   C8   131.12  3.000
 SNQ  N    C7   C8   108.06  3.000
 SNQ  H6   C8   C9   126.93  3.000
 SNQ  H6   C8   C7   125.78  3.000
 SNQ  C9   C8   C7   107.29  3.000
 SNQ  H7   C10  C9   130.92  3.000
 SNQ  H7   C10  N    121.00  3.000
 SNQ  C9   C10  N    108.06  3.000
 SNQ  C10  N    C7   109.29  3.000
 SNQ  C7   N    C6   125.04  3.000
 SNQ  C10  N    C6   125.64  3.000
 SNQ  C2   C1   C    118.48  3.000
 SNQ  C2   C1   C6   121.27  3.000
 SNQ  C    C1   C6   120.24  3.000
 SNQ  H8   C2   C3   120.03  3.000
 SNQ  H8   C2   C1   119.50  3.000
 SNQ  C3   C2   C1   120.46  3.000
 SNQ  C2   C3   C4   117.85  3.000
 SNQ  C4   C3   N1   121.08  3.000
 SNQ  C2   C3   N1   121.02  3.000
 SNQ  H9   C9   C10  125.71  3.000
 SNQ  H9   C9   C8   126.99  3.000
 SNQ  C10  C9   C8   107.30  3.000
 SNQ  N2   C    C1   180.00  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
 SNQ  CONST_01  N    C6   C5  C4   180.00  0.0  0
 SNQ  CONST_02  C1   C6   C5  C4     0.00  0.0  0
 SNQ  CONST_03  C1   C2   C3  C4     0.00  0.0  0
 SNQ  CONST_06  C2   C1   C6  C5     0.00  0.0  0
 SNQ  CONST_07  C2   C3   C4  C5     0.00  0.0  0
 SNQ  CONST_08  C9   C10  N   C6   180.00  0.0  0
 SNQ  CONST_09  C8   C7   N   C6   180.00  0.0  0
 SNQ  CONST_10  C3   C2   C1  C6     0.00  0.0  0
 SNQ  CONST_11  C3   C4   C5  C6     0.00  0.0  0
 SNQ  CONST_12  C10  C9   C8  C7     0.00  0.0  0
 SNQ  CONST_13  C9   C10  N   C7     0.00  0.0  0
 SNQ  CONST_15  N    C10  C9  C8     0.00  0.0  0
 SNQ  CONST_16  C10  N    C7  C8     0.00  0.0  0
 SNQ  CONST_18  C9   C8   C7  N      0.00  0.0  0
 SNQ  CONST_19  C2   C1   C6  N    180.00  0.0  0
 SNQ  CONST_20  C1   C2   C3  N1   180.00  0.0  0
 SNQ  CONST_21  C5   C4   C3  N1   180.00  0.0  0
 SNQ  CONST_22  C    C1   C6  C5   180.00  0.0  0
 SNQ  CONST_23  C    C1   C6  N      0.00  0.0  0
 SNQ  CONST_24  C3   C2   C1  C    180.00  0.0  0
 SNQ  CONST_25  H8   C2   C3  C4   180.00  0.0  0
 SNQ  CONST_26  H7   C10  N   C6     0.00  0.0  0
 SNQ  CONST_27  H5   C7   N   C6     0.00  0.0  0
 SNQ  CONST_28  H3   C4   C5  C6   180.00  0.0  0
 SNQ  CONST_29  H9   C9   C8  C7   180.00  0.0  0
 SNQ  CONST_30  H6   C8   C9  C10  180.00  0.0  0
 SNQ  CONST_31  H4   C5   C6  N      0.00  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
 SNQ  plan-1  C6   0.020
 SNQ  plan-1  C7   0.020
 SNQ  plan-1  C8   0.020
 SNQ  plan-1  C10  0.020
 SNQ  plan-1  N    0.020
 SNQ  plan-1  C9   0.020
 SNQ  plan-1  H5   0.020
 SNQ  plan-1  H6   0.020
 SNQ  plan-1  H7   0.020
 SNQ  plan-1  H9   0.020
 SNQ  plan-2  N1   0.020
 SNQ  plan-2  C4   0.020
 SNQ  plan-2  C5   0.020
 SNQ  plan-2  C6   0.020
 SNQ  plan-2  N    0.020
 SNQ  plan-2  C1   0.020
 SNQ  plan-2  C2   0.020
 SNQ  plan-2  C3   0.020
 SNQ  plan-2  N2   0.020
 SNQ  plan-2  H3   0.020
 SNQ  plan-2  H4   0.020
 SNQ  plan-2  H8   0.020
 SNQ  plan-2  C    0.020
 SNQ  plan-3  N1   0.020
 SNQ  plan-3  C3   0.020
 SNQ  plan-3  H1   0.020
 SNQ  plan-3  H2   0.020

