# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 03:38:24 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: imidazo[2,1-a]isoquinoline-2-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)c1cn2ccc3ccccc3c2n1
#
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
 YE7  YE7  imidazo[2,1-a]isoquinoline-2-carbohydrazide  ligand  27  17  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_YE7
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
 YE7  CAK   C  CR15  0  -0.058   0.9800   0.1013  7.3156
 YE7  NAM   N  N     0  -0.538   0.3962  -0.0138  6.0882
 YE7  CAH   C  CR16  0   0.046  -0.9057  -0.3256  5.7579
 YE7  CAI   C  CR16  0  -0.466  -1.2608  -0.3821  4.4639
 YE7  CAE   C  CR66  0   0.222  -0.3085  -0.1255  3.4171
 YE7  CAF   C  CR16  0  -0.308  -0.6641  -0.1860  2.0614
 YE7  CAA   C  CR16  0  -0.246   0.2716   0.0628  1.0818
 YE7  CAB   C  CR16  0  -0.254   1.5907   0.3791  1.4286
 YE7  CAC   C  CR16  0  -0.302   1.9635   0.4445  2.7528
 YE7  CAD   C  CR66  0  -0.056   1.0208   0.1939  3.7566
 YE7  CAG   C  CR56  0   0.524   1.3637   0.2495  5.1469
 YE7  NAN   N  N     0  -0.481   2.5112   0.5229  5.7175
 YE7  CAJ   C  CR5   0  -0.013   2.2829   0.4330  7.0570
 YE7  CAL   C  C     0   0.463   3.3274   0.6722  8.0754
 YE7  OAQ   O  O     0  -0.478   3.0913   0.5482  9.2675
 YE7  NAO   N  NH1   0  -0.526   4.5104   1.0290  7.5498
 YE7  NAP   N  NH2   0  -0.637   5.6038   1.2923  8.3533
 YE7  HAK   H  HCR5  0   0.312   0.4365  -0.0572  8.2314
 YE7  HAH   H  HCR6  0   0.314  -1.5797  -0.5085  6.5807
 YE7  HAI   H  HCR6  0   0.281  -2.2826  -0.6265  4.2090
 YE7  HAF   H  HCR6  0   0.264  -1.6835  -0.4334  1.7926
 YE7  HAA   H  HCR6  0   0.266  -0.0127   0.0121  0.0390
 YE7  HAB   H  HCR6  0   0.266   2.3198   0.5714  0.6528
 YE7  HAC   H  HCR6  0   0.259   2.9817   0.6878  3.0264
 YE7  HNAO  H  HNH1  0   0.405   4.5892   1.1059  6.5446
 YE7  HAP1  H  HNH2  0   0.372   6.3680   0.6915  8.0724
 YE7  HAP2  H  HNH2  0   0.372   5.9006   2.2483  8.2039

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
 YE7  CAK  CAJ   double    1.369  0.020  1.369
 YE7  CAK  NAM   single    1.364  0.020  1.364
 YE7  CAK  HAK   single    0.930  0.020  1.080
 YE7  NAM  CAG   single    1.375  0.020  1.375
 YE7  NAM  CAH   single    1.379  0.020  1.379
 YE7  CAH  CAI   double    1.343  0.020  1.343
 YE7  CAH  HAH   single    0.930  0.020  1.080
 YE7  CAI  CAE   single    1.438  0.020  1.438
 YE7  CAI  HAI   single    0.930  0.020  1.080
 YE7  CAE  CAD   aromatic  1.409  0.020  1.409
 YE7  CAE  CAF   aromatic  1.403  0.020  1.403
 YE7  CAF  CAA   aromatic  1.377  0.020  1.377
 YE7  CAF  HAF   single    0.930  0.020  1.080
 YE7  CAA  CAB   aromatic  1.400  0.020  1.400
 YE7  CAA  HAA   single    0.930  0.020  1.080
 YE7  CAB  CAC   aromatic  1.377  0.020  1.377
 YE7  CAB  HAB   single    0.930  0.020  1.080
 YE7  CAC  CAD   aromatic  1.400  0.020  1.400
 YE7  CAC  HAC   single    0.930  0.020  1.080
 YE7  CAD  CAG   single    1.433  0.020  1.433
 YE7  CAG  NAN   double    1.310  0.020  1.310
 YE7  NAN  CAJ   single    1.362  0.020  1.362
 YE7  CAJ  CAL   single    1.478  0.020  1.478
 YE7  CAL  OAQ   double    1.222  0.020  1.222
 YE7  CAL  NAO   single    1.343  0.020  1.343
 YE7  NAO  NAP   single    1.382  0.020  1.382
 YE7  NAO  HNAO  single    0.860  0.020  1.020
 YE7  NAP  HAP1  single    0.890  0.020  1.040
 YE7  NAP  HAP2  single    0.890  0.020  1.040

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
 YE7  HAK   CAK  CAJ   132.58  3.000
 YE7  HAK   CAK  NAM   122.48  3.000
 YE7  CAJ   CAK  NAM   104.94  3.000
 YE7  CAG   NAM  CAH   122.93  3.000
 YE7  CAH   NAM  CAK   129.69  3.000
 YE7  CAG   NAM  CAK   107.38  3.000
 YE7  HAH   CAH  CAI   124.22  3.000
 YE7  HAH   CAH  NAM   116.44  3.000
 YE7  CAI   CAH  NAM   119.34  3.000
 YE7  HAI   CAI  CAE   119.64  3.000
 YE7  HAI   CAI  CAH   119.12  3.000
 YE7  CAE   CAI  CAH   121.24  3.000
 YE7  CAD   CAE  CAF   118.81  3.000
 YE7  CAF   CAE  CAI   121.86  3.000
 YE7  CAD   CAE  CAI   119.34  3.000
 YE7  HAF   CAF  CAA   120.28  3.000
 YE7  HAF   CAF  CAE   119.23  3.000
 YE7  CAA   CAF  CAE   120.49  3.000
 YE7  HAA   CAA  CAB   119.79  3.000
 YE7  HAA   CAA  CAF   119.90  3.000
 YE7  CAB   CAA  CAF   120.31  3.000
 YE7  HAB   CAB  CAC   119.91  3.000
 YE7  HAB   CAB  CAA   119.84  3.000
 YE7  CAC   CAB  CAA   120.26  3.000
 YE7  HAC   CAC  CAD   119.52  3.000
 YE7  HAC   CAC  CAB   120.57  3.000
 YE7  CAD   CAC  CAB   119.91  3.000
 YE7  CAG   CAD  CAC   121.84  3.000
 YE7  CAG   CAD  CAE   117.93  3.000
 YE7  CAC   CAD  CAE   120.23  3.000
 YE7  NAN   CAG  CAD   129.80  3.000
 YE7  NAN   CAG  NAM   110.97  3.000
 YE7  CAD   CAG  NAM   119.22  3.000
 YE7  CAJ   NAN  CAG   105.53  3.000
 YE7  CAL   CAJ  NAN   123.26  3.000
 YE7  CAL   CAJ  CAK   125.56  3.000
 YE7  NAN   CAJ  CAK   111.18  3.000
 YE7  NAO   CAL  OAQ   125.40  3.000
 YE7  NAO   CAL  CAJ   113.32  3.000
 YE7  OAQ   CAL  CAJ   121.28  3.000
 YE7  HNAO  NAO  NAP   120.12  3.000
 YE7  HNAO  NAO  CAL   118.55  3.000
 YE7  NAP   NAO  CAL   121.33  3.000
 YE7  HAP2  NAP  HAP1  107.36  3.000
 YE7  HAP2  NAP  NAO   109.03  3.000
 YE7  HAP1  NAP  NAO   108.84  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
 YE7  CONST_01  CAB   CAC  CAD  CAE    0.00   0.0  0
 YE7  CONST_02  CAB   CAA  CAF  CAE    0.00   0.0  0
 YE7  CONST_03  CAC   CAD  CAE  CAF    0.00   0.0  0
 YE7  CONST_04  CAC   CAB  CAA  CAF    0.00   0.0  0
 YE7  CONST_05  CAD   CAE  CAF  CAA    0.00   0.0  0
 YE7  CONST_06  CAD   CAC  CAB  CAA    0.00   0.0  0
 YE7  CONST_07  CAG   NAN  CAJ  CAK    0.00   0.0  0
 YE7  CONST_08  CAD   CAG  NAM  CAK  180.00   0.0  0
 YE7  CONST_09  NAN   CAG  NAM  CAK    0.00   0.0  0
 YE7  CONST_10  NAN   CAJ  CAK  NAM    0.00   0.0  0
 YE7  CONST_11  CAJ   NAN  CAG  NAM    0.00   0.0  0
 YE7  CONST_12  CAJ   CAK  NAM  CAH  180.00   0.0  0
 YE7  CONST_13  CAD   CAG  NAM  CAH    0.00   0.0  0
 YE7  CONST_14  NAN   CAG  NAM  CAH  180.00   0.0  0
 YE7  CONST_15  CAJ   NAN  CAG  CAD  180.00   0.0  0
 YE7  CONST_16  CAJ   CAK  NAM  CAG    0.00   0.0  0
 YE7  CONST_17  HAF   CAF  CAE  CAI    0.00   0.0  0
 YE7  CONST_18  HAC   CAC  CAD  CAE  180.00   0.0  0
 YE7  CONST_19  HAA   CAA  CAF  CAE  180.00   0.0  0
 YE7  CONST_20  HAB   CAB  CAA  CAF  180.00   0.0  0
 YE7  CONST_21  NAP   NAO  CAL  CAJ  180.00   0.0  0
 YE7  CONST_22  HNAO  NAO  CAL  CAJ    0.00   0.0  0
 YE7  CONST_23  NAP   NAO  CAL  OAQ    0.00   0.0  0
 YE7  Var_01    OAQ   CAL  CAJ  CAK    2.07  30.0  2
 YE7  Var_02    HAP1  NAP  NAO  CAL  123.68  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
 YE7  plan-1  CAK   0.020
 YE7  plan-1  NAM   0.020
 YE7  plan-1  CAH   0.020
 YE7  plan-1  CAI   0.020
 YE7  plan-1  CAE   0.020
 YE7  plan-1  CAF   0.020
 YE7  plan-1  CAA   0.020
 YE7  plan-1  CAB   0.020
 YE7  plan-1  CAC   0.020
 YE7  plan-1  CAD   0.020
 YE7  plan-1  CAG   0.020
 YE7  plan-1  NAN   0.020
 YE7  plan-1  CAJ   0.020
 YE7  plan-1  CAL   0.020
 YE7  plan-1  HAK   0.020
 YE7  plan-1  HAH   0.020
 YE7  plan-1  HAI   0.020
 YE7  plan-1  HAF   0.020
 YE7  plan-1  HAA   0.020
 YE7  plan-1  HAB   0.020
 YE7  plan-1  HAC   0.020
 YE7  plan-2  CAJ   0.020
 YE7  plan-2  CAL   0.020
 YE7  plan-2  OAQ   0.020
 YE7  plan-2  NAO   0.020
 YE7  plan-2  NAP   0.020
 YE7  plan-2  HNAO  0.020

