# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 04:43:42 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: N-(2,3-dihydro-1H-inden-5-yl)tetrazolo[1,5-b]pyridazin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1Cc2ccc(Nc3ccc4nnnn4n3)cc2C1
#
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
 J2T  J2T  N-(2,3-dihydro-1H-inden-5-yl)tetrazolo[1,5-b]pyridazin-6-amine  ligand  31  19  .  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_J2T
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
 J2T  NAA   N  N     0  -0.345  -5.2320  -0.1684  -0.4233
 J2T  CAB   C  CR56  0   0.536  -4.0787   0.4346  -0.1923
 J2T  CAC   C  CR16  0  -0.244  -3.6919   1.7332   0.2192
 J2T  CAD   C  CR16  0  -0.321  -2.3682   1.9548   0.3420
 J2T  CAE   C  CR16  0  -0.317   1.0601  -0.8930  -0.3948
 J2T  CAF   C  CR16  0  -0.319   2.2756  -1.5591  -0.5315
 J2T  CAG   C  CR56  0   0.075   3.4640  -0.9164  -0.2403
 J2T  CAH   C  CH2   0  -0.488   4.8802  -1.4151  -0.3248
 J2T  CAI   C  CH2   0  -0.464   5.6523  -0.3924   0.5264
 J2T  NAJ   N  N     0  -0.133  -4.9233  -1.4002  -0.7845
 J2T  NAK   N  N     0  -0.100  -3.6531  -1.6047  -0.7940
 J2T  NAL   N  N     0  -0.193  -3.1038  -0.4629  -0.4242
 J2T  NAM   N  N     0  -0.336  -1.7900  -0.3024  -0.3210
 J2T  CAN   C  CR6   0   0.561  -1.4251   0.8965   0.0595
 J2T  NAO   N  NH1   0  -0.781  -0.1181   1.2008   0.2088
 J2T  CAP   C  CR6   0   0.368   1.0390   0.4359   0.0346
 J2T  CAQ   C  CR16  0  -0.439   2.2458   1.0869   0.3261
 J2T  CAR   C  CR56  0   0.107   3.4393   0.4096   0.1887
 J2T  CAS   C  CH2   0  -0.489   4.8372   0.9081   0.4306
 J2T  HAC   H  HCR6  0   0.317  -4.4329   2.4924   0.4206
 J2T  HAD   H  HCR6  0   0.314  -1.9958   2.9204   0.6552
 J2T  HAF   H  HCR6  0   0.249   2.2703  -2.5903  -0.8639
 J2T  HAH   H  HCH2  0   0.247   5.0007  -2.4393   0.0314
 J2T  HAHA  H  HCH2  0   0.244   5.2240  -1.4002  -1.3642
 J2T  HAI   H  HCH2  0   0.237   5.6729  -0.7294   1.5648
 J2T  HAIA  H  HCH2  0   0.238   6.6857  -0.2672   0.2045
 J2T  HNAO  H  HNH1  0   0.429   0.0564   2.1487   0.5044
 J2T  HAQ   H  HCR6  0   0.263   2.2355   2.1179   0.6643
 J2T  HAS   H  HCH2  0   0.249   4.9213   1.5326   1.3212
 J2T  HASA  H  HCH2  0   0.247   5.1681   1.5181  -0.4159
 J2T  HAE   H  HCR6  0   0.286   0.1447  -1.4142  -0.6189

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
 J2T  NAA  NAJ   aromatic  1.320  0.020  1.320
 J2T  NAA  CAB   aromatic  1.322  0.020  1.322
 J2T  CAB  CAC   aromatic  1.416  0.020  1.416
 J2T  CAB  NAL   aromatic  1.345  0.020  1.345
 J2T  CAC  CAD   aromatic  1.348  0.020  1.348
 J2T  CAC  HAC   single    0.930  0.020  1.080
 J2T  CAD  CAN   aromatic  1.445  0.020  1.445
 J2T  CAD  HAD   single    0.930  0.020  1.080
 J2T  CAP  CAE   aromatic  1.397  0.020  1.397
 J2T  CAE  CAF   aromatic  1.393  0.020  1.393
 J2T  CAE  HAE   single    0.930  0.020  1.080
 J2T  CAG  CAF   aromatic  1.382  0.020  1.382
 J2T  CAF  HAF   single    0.930  0.020  1.080
 J2T  CAR  CAG   aromatic  1.394  0.020  1.394
 J2T  CAG  CAH   single    1.504  0.020  1.504
 J2T  CAI  CAH   single    1.538  0.020  1.538
 J2T  CAH  HAH   single    0.970  0.020  1.090
 J2T  CAH  HAHA  single    0.970  0.020  1.090
 J2T  CAS  CAI   single    1.538  0.020  1.538
 J2T  CAI  HAI   single    0.970  0.020  1.090
 J2T  CAI  HAIA  single    0.970  0.020  1.090
 J2T  NAJ  NAK   aromatic  1.287  0.020  1.287
 J2T  NAK  NAL   aromatic  1.320  0.020  1.320
 J2T  NAL  NAM   aromatic  1.328  0.020  1.328
 J2T  NAM  CAN   aromatic  1.310  0.020  1.310
 J2T  CAN  NAO   single    1.350  0.020  1.350
 J2T  NAO  CAP   single    1.398  0.020  1.398
 J2T  NAO  HNAO  single    0.860  0.020  1.020
 J2T  CAP  CAQ   aromatic  1.402  0.020  1.402
 J2T  CAQ  CAR   aromatic  1.379  0.020  1.379
 J2T  CAQ  HAQ   single    0.930  0.020  1.080
 J2T  CAR  CAS   single    1.504  0.020  1.504
 J2T  CAS  HAS   single    0.970  0.020  1.090
 J2T  CAS  HASA  single    0.970  0.020  1.090

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
 J2T  NAJ   NAA  CAB  105.63  3.000
 J2T  NAL   CAB  CAC  117.64  3.000
 J2T  NAL   CAB  NAA  107.33  3.000
 J2T  CAC   CAB  NAA  135.03  3.000
 J2T  HAC   CAC  CAD  122.78  3.000
 J2T  HAC   CAC  CAB  120.76  3.000
 J2T  CAD   CAC  CAB  116.46  3.000
 J2T  HAD   CAD  CAN  119.06  3.000
 J2T  HAD   CAD  CAC  120.76  3.000
 J2T  CAN   CAD  CAC  120.18  3.000
 J2T  HAE   CAE  CAP  120.77  3.000
 J2T  HAE   CAE  CAF  119.33  3.000
 J2T  CAP   CAE  CAF  119.90  3.000
 J2T  HAF   CAF  CAG  120.76  3.000
 J2T  HAF   CAF  CAE  118.76  3.000
 J2T  CAG   CAF  CAE  120.48  3.000
 J2T  CAR   CAG  CAH  110.45  3.000
 J2T  CAH   CAG  CAF  130.07  3.000
 J2T  CAR   CAG  CAF  119.47  3.000
 J2T  HAHA  CAH  HAH  106.74  3.000
 J2T  HAHA  CAH  CAI  111.02  3.000
 J2T  HAH   CAH  CAI  112.83  3.000
 J2T  HAHA  CAH  CAG  110.15  3.000
 J2T  HAH   CAH  CAG  113.39  3.000
 J2T  CAI   CAH  CAG  102.78  3.000
 J2T  HAIA  CAI  HAI  107.37  3.000
 J2T  HAIA  CAI  CAS  112.77  3.000
 J2T  HAI   CAI  CAS  109.28  3.000
 J2T  HAIA  CAI  CAH  112.89  3.000
 J2T  HAI   CAI  CAH  109.30  3.000
 J2T  CAS   CAI  CAH  105.17  3.000
 J2T  NAK   NAJ  NAA  112.40  3.000
 J2T  NAL   NAK  NAJ  105.74  3.000
 J2T  NAM   NAL  NAK  122.56  3.000
 J2T  NAM   NAL  CAB  128.55  3.000
 J2T  NAK   NAL  CAB  108.90  3.000
 J2T  CAN   NAM  NAL  114.14  3.000
 J2T  NAO   CAN  NAM  120.54  3.000
 J2T  NAO   CAN  CAD  116.42  3.000
 J2T  NAM   CAN  CAD  123.04  3.000
 J2T  HNAO  NAO  CAP  114.06  3.000
 J2T  HNAO  NAO  CAN  114.32  3.000
 J2T  CAP   NAO  CAN  131.62  3.000
 J2T  CAQ   CAP  NAO  115.63  3.000
 J2T  CAQ   CAP  CAE  119.52  3.000
 J2T  NAO   CAP  CAE  124.85  3.000
 J2T  HAQ   CAQ  CAR  120.38  3.000
 J2T  HAQ   CAQ  CAP  119.86  3.000
 J2T  CAR   CAQ  CAP  119.75  3.000
 J2T  CAS   CAR  CAQ  128.74  3.000
 J2T  CAS   CAR  CAG  110.39  3.000
 J2T  CAQ   CAR  CAG  120.87  3.000
 J2T  HASA  CAS  HAS  106.80  3.000
 J2T  HASA  CAS  CAR  109.96  3.000
 J2T  HAS   CAS  CAR  113.12  3.000
 J2T  HASA  CAS  CAI  111.05  3.000
 J2T  HAS   CAS  CAI  113.10  3.000
 J2T  CAR   CAS  CAI  102.85  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
 J2T  CONST_01  NAL  NAK  NAJ  NAA     0.00   0.0  0
 J2T  CONST_02  CAD  CAC  CAB  NAA   180.00   0.0  0
 J2T  CONST_03  NAK  NAL  CAB  NAA     0.00   0.0  0
 J2T  CONST_04  NAM  NAL  CAB  NAA   180.00   0.0  0
 J2T  CONST_05  NAK  NAJ  NAA  CAB     0.00   0.0  0
 J2T  CONST_06  CAN  CAD  CAC  CAB     0.00   0.0  0
 J2T  CONST_07  NAJ  NAK  NAL  CAB     0.00   0.0  0
 J2T  CONST_08  CAN  NAM  NAL  CAB     0.00   0.0  0
 J2T  CONST_09  NAJ  NAA  CAB  CAC   180.00   0.0  0
 J2T  CONST_10  NAK  NAL  CAB  CAC   180.00   0.0  0
 J2T  CONST_11  NAM  NAL  CAB  CAC     0.00   0.0  0
 J2T  CONST_12  NAM  CAN  CAD  CAC     0.00   0.0  0
 J2T  CONST_13  NAL  CAB  CAC  CAD     0.00   0.0  0
 J2T  CONST_14  NAL  NAM  CAN  CAD     0.00   0.0  0
 J2T  CONST_15  CAR  CAQ  CAP  CAE     0.00   0.0  0
 J2T  CONST_16  CAR  CAG  CAF  CAE     0.00   0.0  0
 J2T  CONST_17  CAQ  CAP  CAE  CAF     0.00   0.0  0
 J2T  CONST_18  CAQ  CAR  CAG  CAF     0.00   0.0  0
 J2T  CONST_19  CAP  CAE  CAF  CAG     0.00   0.0  0
 J2T  CONST_20  CAP  CAQ  CAR  CAG     0.00   0.0  0
 J2T  CONST_21  NAL  CAB  NAA  NAJ     0.00   0.0  0
 J2T  CONST_22  NAM  NAL  NAK  NAJ   180.00   0.0  0
 J2T  CONST_23  CAN  NAM  NAL  NAK   180.00   0.0  0
 J2T  CONST_24  NAO  CAN  CAD  CAC   180.00   0.0  0
 J2T  CONST_25  NAO  CAP  CAE  CAF   180.00   0.0  0
 J2T  CONST_26  NAO  CAN  NAM  NAL   180.00   0.0  0
 J2T  CONST_27  CAR  CAQ  CAP  NAO   180.00   0.0  0
 J2T  CONST_28  HAC  CAC  CAB  NAA     0.00   0.0  0
 J2T  CONST_29  HAD  CAD  CAC  CAB   180.00   0.0  0
 J2T  CONST_30  HAQ  CAQ  CAP  CAE   180.00   0.0  0
 J2T  CONST_31  HAE  CAE  CAF  CAG   180.00   0.0  0
 J2T  CONST_32  HAF  CAF  CAG  CAH     0.00   0.0  0
 J2T  Var_01    CAI  CAH  CAG  CAF  -163.33  30.0  1
 J2T  Var_02    CAI  CAS  CAR  CAG   -17.37  30.0  1
 J2T  Var_03    CAS  CAI  CAH  CAG   -27.63  30.0  1
 J2T  Var_04    CAR  CAS  CAI  CAH    27.57  30.0  1
 J2T  Var_05    CAP  NAO  CAN  CAD   179.50  30.0  2
 J2T  Var_06    CAN  NAO  CAP  CAE     1.76  30.0  3

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
 J2T  plan-1  NAA  0.020
 J2T  plan-1  CAB  0.020
 J2T  plan-1  CAC  0.020
 J2T  plan-1  CAD  0.020
 J2T  plan-1  NAJ  0.020
 J2T  plan-1  NAK  0.020
 J2T  plan-1  NAL  0.020
 J2T  plan-1  NAM  0.020
 J2T  plan-1  CAN  0.020
 J2T  plan-1  NAO  0.020
 J2T  plan-1  HAC  0.020
 J2T  plan-1  HAD  0.020
 J2T  plan-2  CAE  0.020
 J2T  plan-2  CAF  0.020
 J2T  plan-2  CAG  0.020
 J2T  plan-2  CAH  0.020
 J2T  plan-2  NAO  0.020
 J2T  plan-2  CAP  0.020
 J2T  plan-2  CAQ  0.020
 J2T  plan-2  CAR  0.020
 J2T  plan-2  CAS  0.020
 J2T  plan-2  HAF  0.020
 J2T  plan-2  HAQ  0.020
 J2T  plan-2  HAE  0.020

