# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 00:41:01 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: methyl 4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccc(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
 W2E  W2E  'methyl 4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzoate'  ligand  33  21  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_W2E
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
 W2E  CAA   C  CH3   0  -0.425   6.8936   0.5607  -0.1789
 W2E  OAB   O  O2    0  -0.454   5.4670   0.6288  -0.1723
 W2E  CAC   C  C     0   0.601   4.8012  -0.4766   0.1079
 W2E  OAD   O  O     0  -0.442   5.3275  -1.5319   0.3651
 W2E  CAE   C  CR6   0  -0.082   3.3273  -0.2800   0.0748
 W2E  CAJ   C  CR16  0  -0.241   2.5097  -1.3596   0.4039
 W2E  CAI   C  CR16  0  -0.256   1.1348  -1.2269   0.3904
 W2E  CAF   C  CR16  0  -0.248   2.7454   0.9351  -0.2747
 W2E  CAG   C  CR16  0  -0.281   1.3670   1.0697  -0.2828
 W2E  CAH   C  CR6   0   0.025   0.5497  -0.0067   0.0544
 W2E  CAK   C  CR6   0   0.486  -0.9217   0.1043   0.0530
 W2E  CAT   C  CR66  0   0.264  -3.0014  -0.8067  -0.1558
 W2E  CAS   C  CR16  0  -0.321  -3.7915  -1.9422  -0.3831
 W2E  CAR   C  CR16  0  -0.236  -5.1652  -1.8381  -0.3892
 W2E  CAQ   C  CR16  0  -0.258  -5.7902  -0.6054  -0.1690
 W2E  CAP   C  CR16  0  -0.275  -5.0281   0.5203   0.0555
 W2E  CAO   C  CR66  0  -0.104  -3.6341   0.4279   0.0615
 W2E  CAM   C  CR6   0   0.541  -2.8111   1.6055   0.3050
 W2E  N1    N  NR16  0  -0.725  -1.4593   1.3364   0.2868
 W2E  OAN   O  O     0  -0.447  -3.2261   2.7295   0.5186
 W2E  N     N  N     0  -0.465  -1.6349  -0.9433  -0.1603
 W2E  HAA1  H  HCH3  0   0.256   7.2363   1.5598  -0.4295
 W2E  HAA2  H  HCH3  0   0.243   7.2821   0.2791   0.7994
 W2E  HAA3  H  HCH3  0   0.244   7.2529  -0.1447  -0.9273
 W2E  HAJ   H  HCR6  0   0.272   2.9488  -2.3080   0.6811
 W2E  HAF   H  HCR6  0   0.275   3.3522   1.7861  -0.5491
 W2E  HAI   H  HCR6  0   0.270   0.5092  -2.0690   0.6523
 W2E  HAG   H  HCR6  0   0.272   0.9475   2.0202  -0.5862
 W2E  H1    H  HNR6  0   0.433  -0.8471   2.1134   0.5014
 W2E  HAS   H  HCR6  0   0.268  -3.3037  -2.8929  -0.5546
 W2E  HAR   H  HCR6  0   0.271  -5.7679  -2.7190  -0.5671
 W2E  HAQ   H  HCR6  0   0.268  -6.8695  -0.5379  -0.1755
 W2E  HAP   H  HCR6  0   0.270  -5.5016   1.4775   0.2293

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
 W2E  CAA  OAB   single    1.428  0.020  1.428
 W2E  OAB  CAC   single    1.320  0.020  1.320
 W2E  CAC  OAD   double    1.207  0.020  1.207
 W2E  CAC  CAE   single    1.487  0.020  1.487
 W2E  CAE  CAJ   aromatic  1.394  0.020  1.394
 W2E  CAE  CAF   aromatic  1.392  0.020  1.392
 W2E  CAJ  CAI   aromatic  1.381  0.020  1.381
 W2E  CAI  CAH   aromatic  1.394  0.020  1.394
 W2E  CAF  CAG   aromatic  1.385  0.020  1.385
 W2E  CAG  CAH   aromatic  1.393  0.020  1.393
 W2E  CAH  CAK   single    1.476  0.020  1.476
 W2E  CAK  N1    single    1.365  0.020  1.365
 W2E  CAK  N     double    1.285  0.020  1.285
 W2E  CAT  CAS   aromatic  1.402  0.020  1.402
 W2E  CAT  CAO   aromatic  1.404  0.020  1.404
 W2E  CAT  N     single    1.373  0.020  1.373
 W2E  CAS  CAR   aromatic  1.378  0.020  1.378
 W2E  CAR  CAQ   aromatic  1.399  0.020  1.399
 W2E  CAQ  CAP   aromatic  1.378  0.020  1.378
 W2E  CAP  CAO   aromatic  1.397  0.020  1.397
 W2E  CAO  CAM   single    1.457  0.020  1.457
 W2E  CAM  OAN   double    1.217  0.020  1.217
 W2E  CAM  N1    single    1.378  0.020  1.378
 W2E  CAA  HAA1  single    0.970  0.020  1.090
 W2E  CAA  HAA2  single    0.970  0.020  1.090
 W2E  CAA  HAA3  single    0.970  0.020  1.090
 W2E  CAJ  HAJ   single    0.930  0.020  1.080
 W2E  CAF  HAF   single    0.930  0.020  1.080
 W2E  CAI  HAI   single    0.930  0.020  1.080
 W2E  CAG  HAG   single    0.930  0.020  1.080
 W2E  N1   H1    single    0.860  0.020  1.020
 W2E  CAS  HAS   single    0.930  0.020  1.080
 W2E  CAR  HAR   single    0.930  0.020  1.080
 W2E  CAQ  HAQ   single    0.930  0.020  1.080
 W2E  CAP  HAP   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
 W2E  HAA3  CAA  HAA2  109.38  3.000
 W2E  HAA3  CAA  HAA1  109.46  3.000
 W2E  HAA2  CAA  HAA1  109.42  3.000
 W2E  HAA3  CAA  OAB   111.31  3.000
 W2E  HAA2  CAA  OAB   111.37  3.000
 W2E  HAA1  CAA  OAB   105.82  3.000
 W2E  CAC   OAB  CAA   117.69  3.000
 W2E  CAE   CAC  OAD   123.53  3.000
 W2E  CAE   CAC  OAB   112.60  3.000
 W2E  OAD   CAC  OAB   123.87  3.000
 W2E  CAF   CAE  CAJ   119.36  3.000
 W2E  CAF   CAE  CAC   122.36  3.000
 W2E  CAJ   CAE  CAC   118.28  3.000
 W2E  HAJ   CAJ  CAI   119.40  3.000
 W2E  HAJ   CAJ  CAE   120.11  3.000
 W2E  CAI   CAJ  CAE   120.48  3.000
 W2E  HAI   CAI  CAH   119.81  3.000
 W2E  HAI   CAI  CAJ   119.92  3.000
 W2E  CAH   CAI  CAJ   120.27  3.000
 W2E  HAF   CAF  CAG   118.74  3.000
 W2E  HAF   CAF  CAE   121.10  3.000
 W2E  CAG   CAF  CAE   120.16  3.000
 W2E  HAG   CAG  CAH   121.27  3.000
 W2E  HAG   CAG  CAF   118.22  3.000
 W2E  CAH   CAG  CAF   120.49  3.000
 W2E  CAK   CAH  CAG   121.78  3.000
 W2E  CAK   CAH  CAI   118.98  3.000
 W2E  CAG   CAH  CAI   119.24  3.000
 W2E  N     CAK  N1    123.08  3.000
 W2E  N     CAK  CAH   119.48  3.000
 W2E  N1    CAK  CAH   117.43  3.000
 W2E  N     CAT  CAO   122.44  3.000
 W2E  N     CAT  CAS   118.66  3.000
 W2E  CAO   CAT  CAS   118.90  3.000
 W2E  HAS   CAS  CAR   121.00  3.000
 W2E  HAS   CAS  CAT   118.90  3.000
 W2E  CAR   CAS  CAT   120.10  3.000
 W2E  HAR   CAR  CAQ   119.61  3.000
 W2E  HAR   CAR  CAS   119.65  3.000
 W2E  CAQ   CAR  CAS   120.74  3.000
 W2E  HAQ   CAQ  CAP   120.13  3.000
 W2E  HAQ   CAQ  CAR   119.98  3.000
 W2E  CAP   CAQ  CAR   119.88  3.000
 W2E  HAP   CAP  CAO   119.63  3.000
 W2E  HAP   CAP  CAQ   120.46  3.000
 W2E  CAO   CAP  CAQ   119.91  3.000
 W2E  CAM   CAO  CAP   120.72  3.000
 W2E  CAM   CAO  CAT   118.81  3.000
 W2E  CAP   CAO  CAT   120.47  3.000
 W2E  OAN   CAM  N1    121.13  3.000
 W2E  N1    CAM  CAO   113.20  3.000
 W2E  OAN   CAM  CAO   125.67  3.000
 W2E  H1    N1   CAM   116.14  3.000
 W2E  H1    N1   CAK   119.41  3.000
 W2E  CAM   N1   CAK   124.40  3.000
 W2E  CAT   N    CAK   118.07  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
 W2E  CONST_01  CAH   CAI  CAJ  CAE     0.00   0.0  0
 W2E  CONST_02  CAH   CAG  CAF  CAE     0.00   0.0  0
 W2E  CONST_03  CAG   CAF  CAE  CAJ     0.00   0.0  0
 W2E  CONST_04  CAG   CAH  CAI  CAJ     0.00   0.0  0
 W2E  CONST_05  CAF   CAE  CAJ  CAI     0.00   0.0  0
 W2E  CONST_06  CAF   CAG  CAH  CAI     0.00   0.0  0
 W2E  CONST_07  CAQ   CAR  CAS  CAT     0.00   0.0  0
 W2E  CONST_08  CAQ   CAP  CAO  CAT     0.00   0.0  0
 W2E  CONST_09  CAP   CAO  CAT  CAS     0.00   0.0  0
 W2E  CONST_10  CAP   CAQ  CAR  CAS     0.00   0.0  0
 W2E  CONST_11  CAO   CAT  CAS  CAR     0.00   0.0  0
 W2E  CONST_12  CAO   CAP  CAQ  CAR     0.00   0.0  0
 W2E  CONST_13  CAK   CAH  CAI  CAJ   180.00   0.0  0
 W2E  CONST_14  CAK   CAH  CAG  CAF   180.00   0.0  0
 W2E  CONST_15  CAM   N1   CAK  CAH   180.00   0.0  0
 W2E  CONST_16  CAT   N    CAK  CAH   180.00   0.0  0
 W2E  CONST_17  CAO   CAM  N1   CAK     0.00   0.0  0
 W2E  CONST_18  N1    CAK  N    CAT     0.00   0.0  0
 W2E  CONST_19  N     CAK  N1   CAM     0.00   0.0  0
 W2E  CONST_20  CAI   CAJ  CAE  CAC   180.00   0.0  0
 W2E  CONST_21  CAG   CAF  CAE  CAC   180.00   0.0  0
 W2E  CONST_22  OAN   CAM  N1   CAK   180.00   0.0  0
 W2E  CONST_23  HAI   CAI  CAJ  CAE   180.00   0.0  0
 W2E  CONST_24  HAG   CAG  CAF  CAE   180.00   0.0  0
 W2E  CONST_25  HAF   CAF  CAE  CAJ   180.00   0.0  0
 W2E  CONST_26  HAJ   CAJ  CAE  CAF   180.00   0.0  0
 W2E  CONST_27  HAR   CAR  CAS  CAT   180.00   0.0  0
 W2E  CONST_28  HAP   CAP  CAO  CAT   180.00   0.0  0
 W2E  CONST_29  HAQ   CAQ  CAR  CAS   180.00   0.0  0
 W2E  CONST_30  HAS   CAS  CAR  CAQ   180.00   0.0  0
 W2E  CONST_31  H1    N1   CAK  CAH     0.00   0.0  0
 W2E  Var_01    N1    CAK  CAH  CAI   152.88  30.0  2
 W2E  Var_02    CAJ   CAE  CAC  OAB  -177.56  30.0  2
 W2E  Var_03    CAE   CAC  OAB  CAA  -179.63  30.0  3
 W2E  Var_04    HAA1  CAA  OAB  CAC   179.91  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
 W2E  plan-1  CAC  0.020
 W2E  plan-1  CAE  0.020
 W2E  plan-1  CAJ  0.020
 W2E  plan-1  CAI  0.020
 W2E  plan-1  CAF  0.020
 W2E  plan-1  CAG  0.020
 W2E  plan-1  CAH  0.020
 W2E  plan-1  CAK  0.020
 W2E  plan-1  HAJ  0.020
 W2E  plan-1  HAF  0.020
 W2E  plan-1  HAI  0.020
 W2E  plan-1  HAG  0.020
 W2E  plan-2  CAH  0.020
 W2E  plan-2  CAK  0.020
 W2E  plan-2  CAT  0.020
 W2E  plan-2  CAS  0.020
 W2E  plan-2  CAR  0.020
 W2E  plan-2  CAQ  0.020
 W2E  plan-2  CAP  0.020
 W2E  plan-2  CAO  0.020
 W2E  plan-2  CAM  0.020
 W2E  plan-2  N1   0.020
 W2E  plan-2  OAN  0.020
 W2E  plan-2  N    0.020
 W2E  plan-2  H1   0.020
 W2E  plan-2  HAS  0.020
 W2E  plan-2  HAR  0.020
 W2E  plan-2  HAQ  0.020
 W2E  plan-2  HAP  0.020
 W2E  plan-3  OAB  0.020
 W2E  plan-3  CAC  0.020
 W2E  plan-3  OAD  0.020
 W2E  plan-3  CAE  0.020

