# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 00:42:32 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#Cc1c[nH]c2ncccc12
#
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
 42A  42A  1H-pyrrolo[2,3-b]pyridine-3-carbonitrile  ligand  16  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_42A
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
 42A  NAA  N  NS    0  -0.262  -3.5180   1.1791   0.0472
 42A  CAB  C  CSP   0  -0.028  -2.5462   0.5559   0.0351
 42A  CAI  C  CR5   0  -0.153  -1.3471  -0.1810   0.0233
 42A  CAJ  C  CR56  0   0.057  -0.0122   0.3412   0.0047
 42A  CAE  C  CR16  0  -0.228   0.5790   1.6001  -0.0099
 42A  CAC  C  CR16  0  -0.337   1.9612   1.6450  -0.0288
 42A  CAD  C  CR16  0  -0.080   2.7014   0.4567  -0.0319
 42A  NAG  N  N     0  -0.418   2.1632  -0.7539  -0.0180
 42A  CAK  C  CR56  0   0.481   0.8434  -0.7766  -0.0004
 42A  NAH  N  NR15  0  -0.654   0.0626  -1.9011   0.0145
 42A  CAF  C  CR15  0   0.057  -1.2394  -1.5536   0.0285
 42A  H1   H  HCR6  0   0.271  -0.0127   2.5065  -0.0073
 42A  H2   H  HCR6  0   0.274   2.4824   2.5921  -0.0419
 42A  H3   H  HCR6  0   0.266   3.7839   0.5018  -0.0465
 42A  H4   H  HNR5  0   0.429   0.4059  -2.8496   0.0136
 42A  H5   H  HCR5  0   0.323  -2.0194  -2.2966   0.0410

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
 42A  NAA  CAB  triple    1.154  0.020  1.154
 42A  CAB  CAI  single    1.408  0.020  1.408
 42A  CAF  CAI  aromatic  1.377  0.020  1.377
 42A  CAF  NAH  aromatic  1.348  0.020  1.348
 42A  CAI  CAJ  aromatic  1.434  0.020  1.434
 42A  NAH  CAK  aromatic  1.369  0.020  1.369
 42A  CAJ  CAK  aromatic  1.408  0.020  1.408
 42A  CAJ  CAE  aromatic  1.391  0.020  1.391
 42A  CAK  NAG  aromatic  1.320  0.020  1.320
 42A  CAE  CAC  aromatic  1.383  0.020  1.383
 42A  NAG  CAD  aromatic  1.325  0.020  1.325
 42A  CAC  CAD  aromatic  1.400  0.020  1.400
 42A  CAE  H1   single    0.930  0.020  1.080
 42A  CAC  H2   single    0.930  0.020  1.080
 42A  CAD  H3   single    0.930  0.020  1.080
 42A  NAH  H4   single    0.860  0.020  1.020
 42A  CAF  H5   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
 42A  CAI  CAB  NAA  180.00  3.000
 42A  CAF  CAI  CAJ  106.88  3.000
 42A  CAJ  CAI  CAB  127.07  3.000
 42A  CAF  CAI  CAB  126.05  3.000
 42A  CAK  CAJ  CAE  117.41  3.000
 42A  CAE  CAJ  CAI  136.52  3.000
 42A  CAK  CAJ  CAI  106.07  3.000
 42A  H1   CAE  CAC  121.28  3.000
 42A  H1   CAE  CAJ  121.71  3.000
 42A  CAC  CAE  CAJ  117.02  3.000
 42A  H2   CAC  CAD  119.25  3.000
 42A  H2   CAC  CAE  120.69  3.000
 42A  CAD  CAC  CAE  120.06  3.000
 42A  H3   CAD  NAG  116.36  3.000
 42A  H3   CAD  CAC  119.53  3.000
 42A  NAG  CAD  CAC  124.11  3.000
 42A  CAK  NAG  CAD  114.96  3.000
 42A  NAH  CAK  NAG  125.76  3.000
 42A  NAG  CAK  CAJ  126.45  3.000
 42A  NAH  CAK  CAJ  107.79  3.000
 42A  H4   NAH  CAF  124.84  3.000
 42A  H4   NAH  CAK  125.33  3.000
 42A  CAF  NAH  CAK  109.83  3.000
 42A  H5   CAF  NAH  121.45  3.000
 42A  H5   CAF  CAI  129.12  3.000
 42A  NAH  CAF  CAI  109.43  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
 42A  CONST_01  CAK  NAH  CAF  CAI    0.00  0.0  0
 42A  CONST_02  NAH  CAK  CAJ  CAI    0.00  0.0  0
 42A  CONST_03  NAG  CAK  CAJ  CAI  180.00  0.0  0
 42A  CONST_04  CAC  CAE  CAJ  CAI  180.00  0.0  0
 42A  CONST_05  NAH  CAF  CAI  CAJ    0.00  0.0  0
 42A  CONST_06  CAF  NAH  CAK  CAJ    0.00  0.0  0
 42A  CONST_07  CAD  NAG  CAK  CAJ    0.00  0.0  0
 42A  CONST_08  CAD  CAC  CAE  CAJ    0.00  0.0  0
 42A  CONST_09  CAF  CAI  CAJ  CAE  180.00  0.0  0
 42A  CONST_10  NAH  CAK  CAJ  CAE  180.00  0.0  0
 42A  CONST_11  NAG  CAK  CAJ  CAE    0.00  0.0  0
 42A  CONST_12  NAG  CAD  CAC  CAE    0.00  0.0  0
 42A  CONST_13  CAK  CAJ  CAE  CAC    0.00  0.0  0
 42A  CONST_14  CAK  NAG  CAD  CAC    0.00  0.0  0
 42A  CONST_15  NAH  CAK  NAG  CAD  180.00  0.0  0
 42A  CONST_16  CAF  NAH  CAK  NAG  180.00  0.0  0
 42A  CONST_17  CAF  CAI  CAJ  CAK    0.00  0.0  0
 42A  CONST_18  NAH  CAF  CAI  CAB  180.00  0.0  0
 42A  CONST_19  CAK  CAJ  CAI  CAB  180.00  0.0  0
 42A  CONST_20  CAE  CAJ  CAI  CAB    0.00  0.0  0
 42A  CONST_21  H4   NAH  CAF  CAI  180.00  0.0  0
 42A  CONST_22  H1   CAE  CAJ  CAI    0.00  0.0  0
 42A  CONST_23  H5   CAF  CAI  CAJ  180.00  0.0  0
 42A  CONST_24  H2   CAC  CAE  CAJ  180.00  0.0  0
 42A  CONST_25  H3   CAD  CAC  CAE  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
 42A  plan-1  NAA  0.020
 42A  plan-1  CAB  0.020
 42A  plan-1  CAI  0.020
 42A  plan-1  CAJ  0.020
 42A  plan-1  CAE  0.020
 42A  plan-1  CAC  0.020
 42A  plan-1  CAD  0.020
 42A  plan-1  NAG  0.020
 42A  plan-1  CAK  0.020
 42A  plan-1  NAH  0.020
 42A  plan-1  CAF  0.020
 42A  plan-1  H1   0.020
 42A  plan-1  H2   0.020
 42A  plan-1  H3   0.020
 42A  plan-1  H4   0.020
 42A  plan-1  H5   0.020

