# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 08:32:41 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=N)c1sc2c(ccc3ncnc(Nc4ccc(OC)cc4F)c23)n1
#
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
 7A7  7A7  'methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate'  ligand  41  27  .  2022-07-23  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_7A7
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
 7A7  C4   C  CR66  0   0.233   0.9535  -3.1200  -0.4236
 7A7  C5   C  CR66  0   0.013   0.6729  -1.7454  -0.2578
 7A7  C6   C  CR6   0   0.504  -0.7142  -1.3897  -0.2750
 7A7  N1   N  N     0  -0.444  -1.6462  -2.3178  -0.3177
 7A7  N3   N  N     0  -0.452  -0.0338  -4.0408  -0.5087
 7A7  CAT  C  CR6   0   0.534  -3.1105   0.7842  -1.2955
 7A7  CAJ  C  CR16  0  -0.510  -4.4251   1.1874  -1.2763
 7A7  CAS  C  CR6   0   0.405  -5.1519   1.0668  -0.0902
 7A7  OAP  O  O2    0  -0.467  -6.4282   1.4744  -0.1407
 7A7  CAB  C  CH3   0  -0.440  -7.2173   1.3769   1.0307
 7A7  CAF  C  CR16  0  -0.400  -4.5336   0.5494   1.0483
 7A7  CAG  C  CR16  0  -0.242  -3.2005   0.1718   0.9937
 7A7  CAU  C  CR6   0   0.116  -2.4637   0.2806  -0.1744
 7A7  NAN  N  NH1   0  -0.768  -1.1039  -0.0929  -0.2289
 7A7  C2   C  CR16  0   0.048  -1.2548  -3.5899  -0.4185
 7A7  CAH  C  CR16  0  -0.313   2.2978  -3.5766  -0.4887
 7A7  CAI  C  CR16  0  -0.291   3.3427  -2.7150  -0.3588
 7A7  CAY  C  CR56  0   0.359   3.0851  -1.3458  -0.1345
 7A7  NAM  N  N     0  -0.369   4.0532  -0.4067   0.0645
 7A7  CAZ  C  CR56  0  -0.296   1.7714  -0.8754  -0.0800
 7A7  SAQ  S  S2    0   0.237   1.8044   0.8105   0.2731
 7A7  CAW  C  CR5   0  -0.028   3.5423   0.7532   0.2782
 7A7  CAR  C  C     0   0.436   4.3261   1.9860   0.5253
 7A7  NAC  N  N     0  -0.614   3.8658   3.1523   0.6737
 7A7  OAO  O  O2    0  -0.445   5.6218   1.7146   0.5694
 7A7  CAA  C  CH3   0  -0.411   6.5028   2.8139   0.7746
 7A7  H1   H  HCR6  0   0.292  -4.8902   1.5826  -2.1705
 7A7  H2   H  HCH3  0   0.233  -7.3215   0.3423   1.3656
 7A7  H3   H  HCH3  0   0.233  -6.8075   1.9752   1.8480
 7A7  H4   H  HCH3  0   0.264  -8.1993   1.7636   0.7719
 7A7  H5   H  HCR6  0   0.288  -5.0680   0.4427   1.9819
 7A7  H6   H  HCR6  0   0.278  -2.7210  -0.2151   1.8830
 7A7  H7   H  HNH1  0   0.414  -0.4691   0.6107  -0.5747
 7A7  H8   H  HCR6  0   0.260  -2.0532  -4.3237  -0.4467
 7A7  H9   H  HCR6  0   0.277   2.4636  -4.6351  -0.6363
 7A7  H10  H  HCR6  0   0.283   4.3667  -3.0607  -0.4059
 7A7  H12  H  H     0   0.359   2.8562   3.2057   0.6061
 7A7  H15  H  HCH3  0   0.252   7.5049   2.3949   0.7787
 7A7  H16  H  HCH3  0   0.236   6.4141   3.5471  -0.0272
 7A7  H17  H  HCH3  0   0.236   6.3075   3.3081   1.7264
 7A7  FAD  F  F     0  -0.301  -2.4180   0.8896  -2.4365

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
 7A7  CAA  OAO  single    1.424  0.020  1.424
 7A7  NAC  CAR  double    1.263  0.020  1.263
 7A7  OAO  CAR  single    1.325  0.020  1.325
 7A7  CAR  CAW  single    1.482  0.020  1.482
 7A7  CAW  NAM  aromatic  1.285  0.020  1.285
 7A7  CAW  SAQ  aromatic  1.739  0.020  1.739
 7A7  NAM  CAY  aromatic  1.363  0.020  1.363
 7A7  SAQ  CAZ  aromatic  1.723  0.020  1.723
 7A7  CAY  CAZ  aromatic  1.396  0.020  1.396
 7A7  CAY  CAI  aromatic  1.411  0.020  1.411
 7A7  CAZ  C5   aromatic  1.412  0.020  1.412
 7A7  CAI  CAH  aromatic  1.361  0.020  1.361
 7A7  FAD  CAT  single    1.339  0.020  1.339
 7A7  NAN  C6   single    1.355  0.020  1.355
 7A7  NAN  CAU  single    1.411  0.020  1.411
 7A7  C5   C6   aromatic  1.432  0.020  1.432
 7A7  C5   C4   aromatic  1.413  0.020  1.413
 7A7  CAH  C4   aromatic  1.421  0.020  1.421
 7A7  CAT  CAU  aromatic  1.389  0.020  1.389
 7A7  CAT  CAJ  aromatic  1.375  0.020  1.375
 7A7  C6   N1   aromatic  1.316  0.020  1.316
 7A7  CAU  CAG  aromatic  1.385  0.020  1.385
 7A7  C4   N3   aromatic  1.353  0.020  1.353
 7A7  CAJ  CAS  aromatic  1.396  0.020  1.396
 7A7  CAG  CAF  aromatic  1.387  0.020  1.387
 7A7  N1   C2   aromatic  1.335  0.020  1.335
 7A7  N3   C2   aromatic  1.305  0.020  1.305
 7A7  CAS  CAF  aromatic  1.395  0.020  1.395
 7A7  CAS  OAP  single    1.341  0.020  1.341
 7A7  OAP  CAB  single    1.416  0.020  1.416
 7A7  CAJ  H1   single    0.930  0.020  1.080
 7A7  CAB  H2   single    0.970  0.020  1.090
 7A7  CAB  H3   single    0.970  0.020  1.090
 7A7  CAB  H4   single    0.970  0.020  1.090
 7A7  CAF  H5   single    0.930  0.020  1.080
 7A7  CAG  H6   single    0.930  0.020  1.080
 7A7  NAN  H7   single    0.890  0.020  1.040
 7A7  C2   H8   single    0.930  0.020  1.080
 7A7  CAH  H9   single    0.930  0.020  1.080
 7A7  CAI  H10  single    0.930  0.020  1.080
 7A7  NAC  H12  single    0.890  0.020  1.040
 7A7  CAA  H15  single    0.970  0.020  1.090
 7A7  CAA  H16  single    0.970  0.020  1.090
 7A7  CAA  H17  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
 7A7  CAH  C4   N3   117.95  3.000
 7A7  N3   C4   C5   121.65  3.000
 7A7  CAH  C4   C5   120.39  3.000
 7A7  CAZ  C5   C6   127.00  3.000
 7A7  C6   C5   C4   115.63  3.000
 7A7  CAZ  C5   C4   117.36  3.000
 7A7  NAN  C6   N1   118.19  3.000
 7A7  N1   C6   C5   120.75  3.000
 7A7  NAN  C6   C5   121.06  3.000
 7A7  C2   N1   C6   117.83  3.000
 7A7  C2   N3   C4   116.33  3.000
 7A7  CAU  CAT  CAJ  122.70  3.000
 7A7  CAJ  CAT  FAD  118.90  3.000
 7A7  CAU  CAT  FAD  118.40  3.000
 7A7  H1   CAJ  CAS  120.63  3.000
 7A7  H1   CAJ  CAT  120.41  3.000
 7A7  CAS  CAJ  CAT  118.95  3.000
 7A7  CAF  CAS  OAP  124.43  3.000
 7A7  OAP  CAS  CAJ  115.93  3.000
 7A7  CAF  CAS  CAJ  119.65  3.000
 7A7  CAB  OAP  CAS  118.58  3.000
 7A7  H4   CAB  H3   108.80  3.000
 7A7  H4   CAB  H2   108.89  3.000
 7A7  H3   CAB  H2   108.97  3.000
 7A7  H4   CAB  OAP  106.39  3.000
 7A7  H3   CAB  OAP  111.86  3.000
 7A7  H2   CAB  OAP  111.84  3.000
 7A7  H5   CAF  CAG  118.85  3.000
 7A7  H5   CAF  CAS  121.49  3.000
 7A7  CAG  CAF  CAS  119.66  3.000
 7A7  H6   CAG  CAU  119.04  3.000
 7A7  H6   CAG  CAF  119.41  3.000
 7A7  CAU  CAG  CAF  121.55  3.000
 7A7  NAN  CAU  CAG  121.62  3.000
 7A7  CAG  CAU  CAT  117.48  3.000
 7A7  NAN  CAU  CAT  120.90  3.000
 7A7  H7   NAN  CAU  115.79  3.000
 7A7  H7   NAN  C6   118.35  3.000
 7A7  CAU  NAN  C6   122.13  3.000
 7A7  H8   C2   N3   116.96  3.000
 7A7  H8   C2   N1   115.51  3.000
 7A7  N3   C2   N1   127.52  3.000
 7A7  H9   CAH  CAI  121.00  3.000
 7A7  H9   CAH  C4   117.76  3.000
 7A7  CAI  CAH  C4   121.23  3.000
 7A7  H10  CAI  CAY  119.32  3.000
 7A7  H10  CAI  CAH  121.36  3.000
 7A7  CAY  CAI  CAH  119.31  3.000
 7A7  CAZ  CAY  NAM  115.49  3.000
 7A7  CAZ  CAY  CAI  120.31  3.000
 7A7  NAM  CAY  CAI  124.19  3.000
 7A7  CAW  NAM  CAY  111.32  3.000
 7A7  SAQ  CAZ  CAY  108.64  3.000
 7A7  CAY  CAZ  C5   121.28  3.000
 7A7  SAQ  CAZ  C5   130.05  3.000
 7A7  CAW  SAQ  CAZ   89.29  3.000
 7A7  CAR  CAW  SAQ  120.12  3.000
 7A7  SAQ  CAW  NAM  115.25  3.000
 7A7  CAR  CAW  NAM  124.63  3.000
 7A7  OAO  CAR  NAC  122.82  3.000
 7A7  OAO  CAR  CAW  110.64  3.000
 7A7  NAC  CAR  CAW  126.54  3.000
 7A7  H12  NAC  CAR  113.84  3.000
 7A7  CAA  OAO  CAR  116.87  3.000
 7A7  H17  CAA  H16  108.82  3.000
 7A7  H17  CAA  H15  109.69  3.000
 7A7  H16  CAA  H15  109.71  3.000
 7A7  H17  CAA  OAO  111.41  3.000
 7A7  H16  CAA  OAO  111.28  3.000
 7A7  H15  CAA  OAO  105.88  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
 7A7  CONST_01  SAQ  CAZ  C5   C4    180.00   0.0  0
 7A7  CONST_02  CAY  CAZ  C5   C4      0.00   0.0  0
 7A7  CONST_03  N1   C6   C5   C4      0.00   0.0  0
 7A7  CONST_04  CAY  CAI  CAH  C4      0.00   0.0  0
 7A7  CONST_05  N1   C2   N3   C4      0.00   0.0  0
 7A7  CONST_06  CAW  SAQ  CAZ  C5    180.00   0.0  0
 7A7  CONST_07  NAM  CAY  CAZ  C5    180.00   0.0  0
 7A7  CONST_08  CAI  CAY  CAZ  C5      0.00   0.0  0
 7A7  CONST_09  C2   N1   C6   C5      0.00   0.0  0
 7A7  CONST_10  CAI  CAH  C4   C5      0.00   0.0  0
 7A7  CONST_11  C2   N3   C4   C5      0.00   0.0  0
 7A7  CONST_12  SAQ  CAZ  C5   C6      0.00   0.0  0
 7A7  CONST_13  CAY  CAZ  C5   C6    180.00   0.0  0
 7A7  CONST_14  CAH  C4   C5   C6    180.00   0.0  0
 7A7  CONST_15  N3   C4   C5   C6      0.00   0.0  0
 7A7  CONST_16  N3   C2   N1   C6      0.00   0.0  0
 7A7  CONST_17  CAZ  C5   C6   N1    180.00   0.0  0
 7A7  CONST_18  CAZ  C5   C4   N3    180.00   0.0  0
 7A7  CONST_19  CAI  CAH  C4   N3    180.00   0.0  0
 7A7  CONST_20  CAF  CAG  CAU  CAT     0.00   0.0  0
 7A7  CONST_21  CAF  CAS  CAJ  CAT     0.00   0.0  0
 7A7  CONST_22  CAG  CAU  CAT  CAJ     0.00   0.0  0
 7A7  CONST_23  CAG  CAF  CAS  CAJ     0.00   0.0  0
 7A7  CONST_24  CAU  CAT  CAJ  CAS     0.00   0.0  0
 7A7  CONST_25  CAU  CAG  CAF  CAS     0.00   0.0  0
 7A7  CONST_26  CAH  C4   N3   C2    180.00   0.0  0
 7A7  CONST_27  NAM  CAY  CAI  CAH   180.00   0.0  0
 7A7  CONST_28  CAZ  CAY  CAI  CAH     0.00   0.0  0
 7A7  CONST_29  CAZ  C5   C4   CAH     0.00   0.0  0
 7A7  CONST_30  CAW  NAM  CAY  CAI   180.00   0.0  0
 7A7  CONST_31  SAQ  CAZ  CAY  CAI   180.00   0.0  0
 7A7  CONST_32  SAQ  CAW  NAM  CAY     0.00   0.0  0
 7A7  CONST_33  CAW  SAQ  CAZ  CAY     0.00   0.0  0
 7A7  CONST_34  CAZ  SAQ  CAW  NAM     0.00   0.0  0
 7A7  CONST_35  SAQ  CAZ  CAY  NAM     0.00   0.0  0
 7A7  CONST_36  CAW  NAM  CAY  CAZ     0.00   0.0  0
 7A7  CONST_37  NAN  C6   C5   C4    180.00   0.0  0
 7A7  CONST_38  CAG  CAU  CAT  FAD   180.00   0.0  0
 7A7  CONST_39  CAS  CAJ  CAT  FAD   180.00   0.0  0
 7A7  CONST_40  OAP  CAS  CAJ  CAT   180.00   0.0  0
 7A7  CONST_41  NAN  CAU  CAT  CAJ   180.00   0.0  0
 7A7  CONST_42  CAG  CAF  CAS  OAP   180.00   0.0  0
 7A7  CONST_43  NAN  CAU  CAG  CAF   180.00   0.0  0
 7A7  CONST_44  CAZ  C5   C6   NAN     0.00   0.0  0
 7A7  CONST_45  C2   N1   C6   NAN   180.00   0.0  0
 7A7  CONST_46  CAR  CAW  NAM  CAY   180.00   0.0  0
 7A7  CONST_47  CAR  CAW  SAQ  CAZ   180.00   0.0  0
 7A7  CONST_48  H10  CAI  CAH  C4    180.00   0.0  0
 7A7  CONST_49  H8   C2   N3   C4    180.00   0.0  0
 7A7  CONST_50  H9   CAH  C4   C5    180.00   0.0  0
 7A7  CONST_51  H6   CAG  CAU  CAT   180.00   0.0  0
 7A7  CONST_52  H5   CAF  CAS  CAJ   180.00   0.0  0
 7A7  CONST_53  H1   CAJ  CAS  CAF   180.00   0.0  0
 7A7  Var_01    CAU  NAN  C6   C5   -176.63  30.0  1
 7A7  Var_02    CAT  CAU  NAN  C6   -104.38  30.0  2
 7A7  Var_03    CAF  CAS  OAP  CAB    -0.17  30.0  2
 7A7  Var_04    NAC  CAR  CAW  NAM   176.26  30.0  2
 7A7  Var_05    H2   CAB  OAP  CAS   -61.69  30.0  3
 7A7  Var_06    H15  CAA  OAO  CAR  -179.92  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
 7A7  plan-1  CAT  0.020
 7A7  plan-1  CAJ  0.020
 7A7  plan-1  CAS  0.020
 7A7  plan-1  OAP  0.020
 7A7  plan-1  CAF  0.020
 7A7  plan-1  CAG  0.020
 7A7  plan-1  CAU  0.020
 7A7  plan-1  NAN  0.020
 7A7  plan-1  H1   0.020
 7A7  plan-1  H5   0.020
 7A7  plan-1  H6   0.020
 7A7  plan-1  FAD  0.020
 7A7  plan-2  C4   0.020
 7A7  plan-2  C5   0.020
 7A7  plan-2  C6   0.020
 7A7  plan-2  N1   0.020
 7A7  plan-2  N3   0.020
 7A7  plan-2  NAN  0.020
 7A7  plan-2  C2   0.020
 7A7  plan-2  CAH  0.020
 7A7  plan-2  CAI  0.020
 7A7  plan-2  CAY  0.020
 7A7  plan-2  NAM  0.020
 7A7  plan-2  CAZ  0.020
 7A7  plan-2  SAQ  0.020
 7A7  plan-2  CAW  0.020
 7A7  plan-2  CAR  0.020
 7A7  plan-2  H8   0.020
 7A7  plan-2  H9   0.020
 7A7  plan-2  H10  0.020
 7A7  plan-3  CAW  0.020
 7A7  plan-3  CAR  0.020
 7A7  plan-3  NAC  0.020
 7A7  plan-3  OAO  0.020
 7A7  plan-3  H12  0.020

