# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 20:46:51 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=Nc2ccccc12)c3ccc4n[nH]cc4c3
#
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
 97K  97K  2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one  ligand  30  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_97K
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
 97K  CAT  C  CR16  0  -0.344  -1.7825   0.8370   0.0267
 97K  CAS  C  CR56  0  -0.067  -3.1843   0.8008   0.0174
 97K  CAR  C  CR15  0  -0.000  -4.1935   1.7633   0.0346
 97K  NAQ  N  NR15  0  -0.396  -5.3329   1.0767   0.0107
 97K  NAP  N  N     0  -0.309  -5.2065  -0.2444  -0.0201
 97K  CAO  C  CR56  0   0.247  -3.8878  -0.4363  -0.0164
 97K  CAN  C  CR16  0  -0.272  -3.1685  -1.6517  -0.0425
 97K  CAM  C  CR16  0  -0.303  -1.8062  -1.5921  -0.0333
 97K  CAL  C  CR6   0  -0.022  -1.0915  -0.3532   0.0018
 97K  CAD  C  CR6   0   0.531   0.3831  -0.2984   0.0108
 97K  NAE  N  N     0  -0.484   0.9797   0.8444   0.0118
 97K  CAF  C  CR66  0   0.271   2.3484   0.8707   0.0235
 97K  CAG  C  CR16  0  -0.322   2.9987   2.1147   0.0279
 97K  CAH  C  CR16  0  -0.237   4.3743   2.1768   0.0403
 97K  CAI  C  CR16  0  -0.262   5.1447   1.0075   0.0483
 97K  CAJ  C  CR16  0  -0.277   4.5231  -0.2216   0.0432
 97K  CAK  C  CR66  0  -0.109   3.1277  -0.2973   0.0308
 97K  CAB  C  CR6   0   0.532   2.4490  -1.5838   0.0278
 97K  OAA  O  O     0  -0.452   2.9907  -2.6746   0.0338
 97K  NAC  N  NR16  0  -0.748   1.0749  -1.4758   0.0188
 97K  H1   H  HCR6  0   0.267  -1.2476   1.7765   0.0534
 97K  H2   H  HCR5  0   0.304  -4.1713   2.8398   0.0601
 97K  H3   H  HNR5  0   0.437  -6.2597   1.4781   0.0140
 97K  H4   H  HCR6  0   0.269  -3.6812  -2.6038  -0.0712
 97K  H5   H  HCR6  0   0.246  -1.2782  -2.5365  -0.0593
 97K  H6   H  HCR6  0   0.265   2.3988   3.0155   0.0205
 97K  H7   H  HCR6  0   0.269   4.8658   3.1412   0.0431
 97K  H8   H  HCR6  0   0.266   6.2241   1.0716   0.0579
 97K  H9   H  HCR6  0   0.268   5.1087  -1.1313   0.0493
 97K  H10  H  HNR6  0   0.431   0.5735  -2.3525   0.0240

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
 97K  NAQ  NAP  aromatic  1.327  0.020  1.327
 97K  NAQ  CAR  aromatic  1.331  0.020  1.331
 97K  NAP  CAO  aromatic  1.333  0.020  1.333
 97K  CAR  CAS  aromatic  1.395  0.020  1.395
 97K  CAO  CAS  aromatic  1.424  0.020  1.424
 97K  CAO  CAN  aromatic  1.413  0.020  1.413
 97K  CAS  CAT  aromatic  1.402  0.020  1.402
 97K  CAN  CAM  aromatic  1.364  0.020  1.364
 97K  CAT  CAL  aromatic  1.376  0.020  1.376
 97K  CAM  CAL  aromatic  1.431  0.020  1.431
 97K  CAL  CAD  single    1.476  0.020  1.476
 97K  CAD  NAE  double    1.289  0.020  1.289
 97K  CAD  NAC  single    1.366  0.020  1.366
 97K  NAE  CAF  single    1.369  0.020  1.369
 97K  NAC  CAB  single    1.378  0.020  1.378
 97K  CAF  CAG  aromatic  1.404  0.020  1.404
 97K  CAF  CAK  aromatic  1.404  0.020  1.404
 97K  CAG  CAH  aromatic  1.377  0.020  1.377
 97K  CAB  CAK  single    1.455  0.020  1.455
 97K  CAB  OAA  double    1.218  0.020  1.218
 97K  CAK  CAJ  aromatic  1.397  0.020  1.397
 97K  CAH  CAI  aromatic  1.400  0.020  1.400
 97K  CAJ  CAI  aromatic  1.377  0.020  1.377
 97K  CAT  H1   single    0.930  0.020  1.080
 97K  CAR  H2   single    0.930  0.020  1.080
 97K  NAQ  H3   single    0.860  0.020  1.020
 97K  CAN  H4   single    0.930  0.020  1.080
 97K  CAM  H5   single    0.930  0.020  1.080
 97K  CAG  H6   single    0.930  0.020  1.080
 97K  CAH  H7   single    0.930  0.020  1.080
 97K  CAI  H8   single    0.930  0.020  1.080
 97K  CAJ  H9   single    0.930  0.020  1.080
 97K  NAC  H10  single    0.860  0.020  1.020

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
 97K  H1   CAT  CAL  120.22  3.000
 97K  H1   CAT  CAS  121.14  3.000
 97K  CAL  CAT  CAS  118.64  3.000
 97K  CAO  CAS  CAR  104.03  3.000
 97K  CAO  CAS  CAT  121.11  3.000
 97K  CAR  CAS  CAT  134.86  3.000
 97K  H2   CAR  NAQ  122.27  3.000
 97K  H2   CAR  CAS  132.47  3.000
 97K  NAQ  CAR  CAS  105.26  3.000
 97K  H3   NAQ  NAP  118.88  3.000
 97K  H3   NAQ  CAR  125.50  3.000
 97K  NAP  NAQ  CAR  115.62  3.000
 97K  CAO  NAP  NAQ  103.74  3.000
 97K  CAN  CAO  NAP  128.89  3.000
 97K  CAN  CAO  CAS  119.77  3.000
 97K  NAP  CAO  CAS  111.35  3.000
 97K  H4   CAN  CAM  120.81  3.000
 97K  H4   CAN  CAO  121.09  3.000
 97K  CAM  CAN  CAO  118.10  3.000
 97K  H5   CAM  CAL  120.83  3.000
 97K  H5   CAM  CAN  116.69  3.000
 97K  CAL  CAM  CAN  122.49  3.000
 97K  CAD  CAL  CAM  122.10  3.000
 97K  CAD  CAL  CAT  118.00  3.000
 97K  CAM  CAL  CAT  119.90  3.000
 97K  NAC  CAD  NAE  122.00  3.000
 97K  NAC  CAD  CAL  118.31  3.000
 97K  NAE  CAD  CAL  119.69  3.000
 97K  CAF  NAE  CAD  118.66  3.000
 97K  CAK  CAF  CAG  118.69  3.000
 97K  CAK  CAF  NAE  122.61  3.000
 97K  CAG  CAF  NAE  118.70  3.000
 97K  H6   CAG  CAH  121.08  3.000
 97K  H6   CAG  CAF  118.74  3.000
 97K  CAH  CAG  CAF  120.19  3.000
 97K  H7   CAH  CAI  119.61  3.000
 97K  H7   CAH  CAG  119.60  3.000
 97K  CAI  CAH  CAG  120.79  3.000
 97K  H8   CAI  CAJ  120.23  3.000
 97K  H8   CAI  CAH  119.98  3.000
 97K  CAJ  CAI  CAH  119.79  3.000
 97K  H9   CAJ  CAK  119.67  3.000
 97K  H9   CAJ  CAI  120.40  3.000
 97K  CAK  CAJ  CAI  119.93  3.000
 97K  CAB  CAK  CAJ  120.92  3.000
 97K  CAJ  CAK  CAF  120.61  3.000
 97K  CAB  CAK  CAF  118.48  3.000
 97K  NAC  CAB  OAA  120.90  3.000
 97K  OAA  CAB  CAK  125.78  3.000
 97K  NAC  CAB  CAK  113.32  3.000
 97K  H10  NAC  CAB  115.27  3.000
 97K  H10  NAC  CAD  119.80  3.000
 97K  CAB  NAC  CAD  124.93  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
 97K  CONST_01  NAQ  CAR  CAS  CAT  180.00   0.0  0
 97K  CONST_02  NAP  CAO  CAS  CAT  180.00   0.0  0
 97K  CONST_03  CAN  CAO  CAS  CAT    0.00   0.0  0
 97K  CONST_04  CAN  CAM  CAL  CAT    0.00   0.0  0
 97K  CONST_05  NAP  NAQ  CAR  CAS    0.00   0.0  0
 97K  CONST_06  NAQ  NAP  CAO  CAS    0.00   0.0  0
 97K  CONST_07  CAM  CAN  CAO  CAS    0.00   0.0  0
 97K  CONST_08  CAM  CAL  CAT  CAS    0.00   0.0  0
 97K  CONST_09  CAO  NAP  NAQ  CAR    0.00   0.0  0
 97K  CONST_10  NAP  CAO  CAS  CAR    0.00   0.0  0
 97K  CONST_11  CAN  CAO  CAS  CAR  180.00   0.0  0
 97K  CONST_12  CAL  CAT  CAS  CAR  180.00   0.0  0
 97K  CONST_13  CAN  CAO  NAP  NAQ  180.00   0.0  0
 97K  CONST_14  CAO  CAS  CAR  NAQ    0.00   0.0  0
 97K  CONST_15  CAM  CAN  CAO  NAP  180.00   0.0  0
 97K  CONST_16  CAL  CAT  CAS  CAO    0.00   0.0  0
 97K  CONST_17  CAL  CAM  CAN  CAO    0.00   0.0  0
 97K  CONST_18  CAI  CAH  CAG  CAF    0.00   0.0  0
 97K  CONST_19  CAI  CAJ  CAK  CAF    0.00   0.0  0
 97K  CONST_20  CAJ  CAK  CAF  CAG    0.00   0.0  0
 97K  CONST_21  CAJ  CAI  CAH  CAG    0.00   0.0  0
 97K  CONST_22  CAK  CAF  CAG  CAH    0.00   0.0  0
 97K  CONST_23  CAK  CAJ  CAI  CAH    0.00   0.0  0
 97K  CONST_24  CAD  CAL  CAT  CAS  180.00   0.0  0
 97K  CONST_25  CAD  CAL  CAM  CAN  180.00   0.0  0
 97K  CONST_26  CAF  NAE  CAD  CAL  180.00   0.0  0
 97K  CONST_27  CAB  NAC  CAD  CAL  180.00   0.0  0
 97K  CONST_28  CAK  CAB  NAC  CAD    0.00   0.0  0
 97K  CONST_29  CAB  NAC  CAD  NAE    0.00   0.0  0
 97K  CONST_30  NAC  CAD  NAE  CAF    0.00   0.0  0
 97K  CONST_31  OAA  CAB  NAC  CAD  180.00   0.0  0
 97K  CONST_32  H2   CAR  CAS  CAT    0.00   0.0  0
 97K  CONST_33  H5   CAM  CAL  CAT  180.00   0.0  0
 97K  CONST_34  H3   NAQ  CAR  CAS  180.00   0.0  0
 97K  CONST_35  H4   CAN  CAO  CAS  180.00   0.0  0
 97K  CONST_36  H1   CAT  CAS  CAR    0.00   0.0  0
 97K  CONST_37  H6   CAG  CAF  NAE    0.00   0.0  0
 97K  CONST_38  H7   CAH  CAG  CAF  180.00   0.0  0
 97K  CONST_39  H9   CAJ  CAK  CAF  180.00   0.0  0
 97K  CONST_40  H8   CAI  CAH  CAG  180.00   0.0  0
 97K  CONST_41  H10  NAC  CAD  CAL    0.00   0.0  0
 97K  Var_01    NAE  CAD  CAL  CAT   -1.51  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
 97K  plan-1  CAT  0.020
 97K  plan-1  CAS  0.020
 97K  plan-1  CAR  0.020
 97K  plan-1  NAQ  0.020
 97K  plan-1  NAP  0.020
 97K  plan-1  CAO  0.020
 97K  plan-1  CAN  0.020
 97K  plan-1  CAM  0.020
 97K  plan-1  CAL  0.020
 97K  plan-1  CAD  0.020
 97K  plan-1  H1   0.020
 97K  plan-1  H2   0.020
 97K  plan-1  H3   0.020
 97K  plan-1  H4   0.020
 97K  plan-1  H5   0.020
 97K  plan-2  CAL  0.020
 97K  plan-2  CAD  0.020
 97K  plan-2  NAE  0.020
 97K  plan-2  CAF  0.020
 97K  plan-2  CAG  0.020
 97K  plan-2  CAH  0.020
 97K  plan-2  CAI  0.020
 97K  plan-2  CAJ  0.020
 97K  plan-2  CAK  0.020
 97K  plan-2  CAB  0.020
 97K  plan-2  OAA  0.020
 97K  plan-2  NAC  0.020
 97K  plan-2  H6   0.020
 97K  plan-2  H7   0.020
 97K  plan-2  H8   0.020
 97K  plan-2  H9   0.020
 97K  plan-2  H10  0.020

