# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 11:43:50 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-(4-methylphenyl)-3H-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
#
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
 SZ5  SZ5  2-(4-methylphenyl)-3H-quinazolin-4-one  ligand  30  18  .  2021-08-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SZ5
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
 SZ5  CAD   C  CR16  0  -0.257  -2.2128  -1.2283   0.0202
 SZ5  CAC   C  CR16  0  -0.278  -3.5866  -1.3796   0.0147
 SZ5  CAB   C  CR6   0   0.095  -4.4351  -0.2727   0.0002
 SZ5  CAA   C  CH3   0  -0.720  -5.9239  -0.4390   0.0286
 SZ5  CAG   C  CR16  0  -0.276  -3.8535   0.9919  -0.0160
 SZ5  CAF   C  CR16  0  -0.284  -2.4772   1.1514  -0.0107
 SZ5  CAE   C  CR6   0  -0.007  -1.6322   0.0420   0.0094
 SZ5  CAH   C  CR6   0   0.519  -0.1611   0.1476   0.0161
 SZ5  NAI   N  N     0  -0.479   0.5512  -0.9252   0.0002
 SZ5  CAJ   C  CR66  0   0.270   1.9163  -0.8059   0.0114
 SZ5  CAO   C  CR16  0  -0.320   2.6940  -1.9734  -0.0034
 SZ5  CAN   C  CR16  0  -0.238   4.0687  -1.8887   0.0079
 SZ5  CAM   C  CR16  0  -0.261   4.7099  -0.6444   0.0332
 SZ5  CAL   C  CR16  0  -0.277   3.9612   0.5120   0.0476
 SZ5  CAK   C  CR66  0  -0.106   2.5659   0.4386   0.0369
 SZ5  CAP   C  CR6   0   0.534   1.7536   1.6464   0.0529
 SZ5  OAQ   O  O     0  -0.451   2.1781   2.7876   0.0750
 SZ5  NAR   N  NR16  0  -0.744   0.3993   1.3929   0.0427
 SZ5  HAD   H  HCR6  0   0.263  -1.5756  -2.1014   0.0314
 SZ5  HAC   H  HCR6  0   0.256  -4.0074  -2.3779   0.0202
 SZ5  HAA1  H  HCH3  0   0.255  -6.2863  -0.4745   1.0583
 SZ5  HAA2  H  HCH3  0   0.248  -6.4296   0.3904  -0.4642
 SZ5  HAA3  H  HCH3  0   0.248  -6.2322  -1.3647  -0.4547
 SZ5  HAG   H  HCR6  0   0.260  -4.4842   1.8719  -0.0364
 SZ5  HAF   H  HCR6  0   0.247  -2.0981   2.1653  -0.0298
 SZ5  HAR   H  HNR6  0   0.431  -0.1947   2.2102   0.0593
 SZ5  HAO   H  HCR6  0   0.266   2.1942  -2.9331  -0.0246
 SZ5  HAN   H  HCR6  0   0.270   4.6612  -2.7943  -0.0023
 SZ5  HAM   H  HCR6  0   0.267   5.7901  -0.5931   0.0412
 SZ5  HAL   H  HCR6  0   0.269   4.4458   1.4792   0.0680

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
 SZ5  CAD  CAC   aromatic  1.382  0.020  1.382
 SZ5  CAD  CAE   aromatic  1.397  0.020  1.397
 SZ5  CAC  CAB   aromatic  1.395  0.020  1.395
 SZ5  CAB  CAA   single    1.498  0.020  1.498
 SZ5  CAB  CAG   aromatic  1.392  0.020  1.392
 SZ5  CAG  CAF   aromatic  1.386  0.020  1.386
 SZ5  CAF  CAE   aromatic  1.395  0.020  1.395
 SZ5  CAE  CAH   single    1.475  0.020  1.475
 SZ5  CAH  NAI   double    1.288  0.020  1.288
 SZ5  CAH  NAR   single    1.366  0.020  1.366
 SZ5  NAI  CAJ   single    1.370  0.020  1.370
 SZ5  CAJ  CAO   aromatic  1.403  0.020  1.403
 SZ5  CAJ  CAK   aromatic  1.404  0.020  1.404
 SZ5  CAO  CAN   aromatic  1.377  0.020  1.377
 SZ5  CAN  CAM   aromatic  1.400  0.020  1.400
 SZ5  CAM  CAL   aromatic  1.378  0.020  1.378
 SZ5  CAL  CAK   aromatic  1.397  0.020  1.397
 SZ5  CAK  CAP   single    1.456  0.020  1.456
 SZ5  CAP  OAQ   double    1.218  0.020  1.218
 SZ5  CAP  NAR   single    1.378  0.020  1.378
 SZ5  CAD  HAD   single    0.930  0.020  1.080
 SZ5  CAC  HAC   single    0.930  0.020  1.080
 SZ5  CAA  HAA1  single    0.970  0.020  1.090
 SZ5  CAA  HAA2  single    0.970  0.020  1.090
 SZ5  CAA  HAA3  single    0.970  0.020  1.090
 SZ5  CAG  HAG   single    0.930  0.020  1.080
 SZ5  CAF  HAF   single    0.930  0.020  1.080
 SZ5  NAR  HAR   single    0.860  0.020  1.020
 SZ5  CAO  HAO   single    0.930  0.020  1.080
 SZ5  CAN  HAN   single    0.930  0.020  1.080
 SZ5  CAM  HAM   single    0.930  0.020  1.080
 SZ5  CAL  HAL   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
 SZ5  HAD   CAD  CAE   119.32  3.000
 SZ5  HAD   CAD  CAC   119.84  3.000
 SZ5  CAE   CAD  CAC   120.84  3.000
 SZ5  HAC   CAC  CAB   119.67  3.000
 SZ5  HAC   CAC  CAD   119.14  3.000
 SZ5  CAB   CAC  CAD   121.19  3.000
 SZ5  CAG   CAB  CAA   121.08  3.000
 SZ5  CAG   CAB  CAC   117.83  3.000
 SZ5  CAA   CAB  CAC   121.08  3.000
 SZ5  HAA3  CAA  HAA2  108.37  3.000
 SZ5  HAA3  CAA  HAA1  107.27  3.000
 SZ5  HAA2  CAA  HAA1  107.29  3.000
 SZ5  HAA3  CAA  CAB   111.55  3.000
 SZ5  HAA2  CAA  CAB   111.61  3.000
 SZ5  HAA1  CAA  CAB   110.56  3.000
 SZ5  HAG   CAG  CAF   119.02  3.000
 SZ5  HAG   CAG  CAB   119.68  3.000
 SZ5  CAF   CAG  CAB   121.30  3.000
 SZ5  HAF   CAF  CAE   122.21  3.000
 SZ5  HAF   CAF  CAG   117.10  3.000
 SZ5  CAE   CAF  CAG   120.69  3.000
 SZ5  CAH   CAE  CAF   123.19  3.000
 SZ5  CAH   CAE  CAD   118.66  3.000
 SZ5  CAF   CAE  CAD   118.14  3.000
 SZ5  NAR   CAH  NAI   122.20  3.000
 SZ5  NAR   CAH  CAE   118.33  3.000
 SZ5  NAI   CAH  CAE   119.47  3.000
 SZ5  CAJ   NAI  CAH   118.58  3.000
 SZ5  CAK   CAJ  CAO   118.77  3.000
 SZ5  CAK   CAJ  NAI   122.56  3.000
 SZ5  CAO   CAJ  NAI   118.67  3.000
 SZ5  HAO   CAO  CAN   121.04  3.000
 SZ5  HAO   CAO  CAJ   118.82  3.000
 SZ5  CAN   CAO  CAJ   120.14  3.000
 SZ5  HAN   CAN  CAM   119.55  3.000
 SZ5  HAN   CAN  CAO   119.66  3.000
 SZ5  CAM   CAN  CAO   120.79  3.000
 SZ5  HAM   CAM  CAL   120.19  3.000
 SZ5  HAM   CAM  CAN   119.99  3.000
 SZ5  CAL   CAM  CAN   119.82  3.000
 SZ5  HAL   CAL  CAK   119.63  3.000
 SZ5  HAL   CAL  CAM   120.47  3.000
 SZ5  CAK   CAL  CAM   119.90  3.000
 SZ5  CAP   CAK  CAL   120.90  3.000
 SZ5  CAP   CAK  CAJ   118.52  3.000
 SZ5  CAL   CAK  CAJ   120.58  3.000
 SZ5  NAR   CAP  OAQ   121.01  3.000
 SZ5  NAR   CAP  CAK   113.31  3.000
 SZ5  OAQ   CAP  CAK   125.68  3.000
 SZ5  HAR   NAR  CAP   115.39  3.000
 SZ5  HAR   NAR  CAH   119.78  3.000
 SZ5  CAP   NAR  CAH   124.83  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
 SZ5  CONST_01  CAG   CAB  CAC  CAD    0.00   0.0  0
 SZ5  CONST_02  CAG   CAF  CAE  CAD    0.00   0.0  0
 SZ5  CONST_03  CAF   CAE  CAD  CAC    0.00   0.0  0
 SZ5  CONST_04  CAF   CAG  CAB  CAC    0.00   0.0  0
 SZ5  CONST_05  CAE   CAD  CAC  CAB    0.00   0.0  0
 SZ5  CONST_06  CAE   CAF  CAG  CAB    0.00   0.0  0
 SZ5  CONST_07  CAM   CAN  CAO  CAJ    0.00   0.0  0
 SZ5  CONST_08  CAM   CAL  CAK  CAJ    0.00   0.0  0
 SZ5  CONST_09  CAL   CAK  CAJ  CAO    0.00   0.0  0
 SZ5  CONST_10  CAL   CAM  CAN  CAO    0.00   0.0  0
 SZ5  CONST_11  CAK   CAJ  CAO  CAN    0.00   0.0  0
 SZ5  CONST_12  CAK   CAL  CAM  CAN    0.00   0.0  0
 SZ5  CONST_13  CAH   CAE  CAD  CAC  180.00   0.0  0
 SZ5  CONST_14  CAH   CAE  CAF  CAG  180.00   0.0  0
 SZ5  CONST_15  CAJ   NAI  CAH  CAE  180.00   0.0  0
 SZ5  CONST_16  CAP   NAR  CAH  CAE  180.00   0.0  0
 SZ5  CONST_17  CAK   CAP  NAR  CAH    0.00   0.0  0
 SZ5  CONST_18  CAP   NAR  CAH  NAI    0.00   0.0  0
 SZ5  CONST_19  NAR   CAH  NAI  CAJ    0.00   0.0  0
 SZ5  CONST_20  CAA   CAB  CAC  CAD  180.00   0.0  0
 SZ5  CONST_21  CAF   CAG  CAB  CAA  180.00   0.0  0
 SZ5  CONST_22  OAQ   CAP  NAR  CAH  180.00   0.0  0
 SZ5  CONST_23  HAF   CAF  CAE  CAD  180.00   0.0  0
 SZ5  CONST_24  HAG   CAG  CAB  CAC  180.00   0.0  0
 SZ5  CONST_25  HAD   CAD  CAC  CAB  180.00   0.0  0
 SZ5  CONST_26  HAC   CAC  CAB  CAG  180.00   0.0  0
 SZ5  CONST_27  HAO   CAO  CAJ  NAI    0.00   0.0  0
 SZ5  CONST_28  HAN   CAN  CAO  CAJ  180.00   0.0  0
 SZ5  CONST_29  HAL   CAL  CAK  CAJ  180.00   0.0  0
 SZ5  CONST_30  HAM   CAM  CAN  CAO  180.00   0.0  0
 SZ5  CONST_31  HAR   NAR  CAH  CAE    0.00   0.0  0
 SZ5  Var_01    NAI   CAH  CAE  CAD    1.60  30.0  2
 SZ5  Var_02    HAA1  CAA  CAB  CAC   88.93  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
 SZ5  plan-1  CAD  0.020
 SZ5  plan-1  CAC  0.020
 SZ5  plan-1  CAB  0.020
 SZ5  plan-1  CAA  0.020
 SZ5  plan-1  CAG  0.020
 SZ5  plan-1  CAF  0.020
 SZ5  plan-1  CAE  0.020
 SZ5  plan-1  CAH  0.020
 SZ5  plan-1  HAD  0.020
 SZ5  plan-1  HAC  0.020
 SZ5  plan-1  HAG  0.020
 SZ5  plan-1  HAF  0.020
 SZ5  plan-2  CAE  0.020
 SZ5  plan-2  CAH  0.020
 SZ5  plan-2  NAI  0.020
 SZ5  plan-2  CAJ  0.020
 SZ5  plan-2  CAO  0.020
 SZ5  plan-2  CAN  0.020
 SZ5  plan-2  CAM  0.020
 SZ5  plan-2  CAL  0.020
 SZ5  plan-2  CAK  0.020
 SZ5  plan-2  CAP  0.020
 SZ5  plan-2  OAQ  0.020
 SZ5  plan-2  NAR  0.020
 SZ5  plan-2  HAR  0.020
 SZ5  plan-2  HAO  0.020
 SZ5  plan-2  HAN  0.020
 SZ5  plan-2  HAM  0.020
 SZ5  plan-2  HAL  0.020

