# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 08:58:20 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: methyl 9-[(2,4-dichlorophenyl)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(Cl)cc4Cl)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
 7AA  7AA  'methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate'  ligand  37  26  .  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_7AA
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
 7AA  C4   C   CR66  0   0.237   1.2072  -3.2471  -0.3146
 7AA  C5   C   CR66  0   0.010   0.8499  -1.8855  -0.1938
 7AA  C6   C   CR6   0   0.510  -0.5524  -1.6144  -0.1934
 7AA  N1   N   N     0  -0.443  -1.4305  -2.5893  -0.1748
 7AA  N3   N   N     0  -0.445   0.2722  -4.2236  -0.3373
 7AA  CAS  C   CR6   0  -0.132  -2.9149   0.9793  -0.9207
 7AA  CAJ  C   CR16  0  -0.167  -4.2189   1.4166  -0.7496
 7AA  CAR  C   CR6   0  -0.058  -4.9614   0.9018   0.2973
 7AA  CL2  CL  CL    0  -0.113  -6.5936   1.4275   0.5142
 7AA  CAF  C   CR16  0  -0.204  -4.4126  -0.0212   1.1755
 7AA  CAG  C   CR16  0  -0.289  -3.1046  -0.4301   0.9996
 7AA  CAT  C   CR6   0   0.445  -2.3340   0.0529  -0.0559
 7AA  NAN  N   NH1   0  -0.782  -0.9982  -0.3260  -0.2139
 7AA  C2   C   CR16  0   0.053  -0.9705  -3.8430  -0.2311
 7AA  CAH  C   CR16  0  -0.311   2.5745  -3.6256  -0.3949
 7AA  CAI  C   CR16  0  -0.289   3.5672  -2.6983  -0.3163
 7AA  CAX  C   CR56  0   0.362   3.2329  -1.3390  -0.1317
 7AA  NAM  N   N     0  -0.368   4.1461  -0.3382   0.0216
 7AA  CAY  C   CR56  0  -0.300   1.8957  -0.9447  -0.0679
 7AA  SAP  S   S2    0   0.242   1.8313   0.7508   0.2312
 7AA  CAV  C   CR5   0  -0.027   3.5695   0.7953   0.2086
 7AA  CAQ  C   C     0   0.437   4.2820   2.0787   0.4126
 7AA  NAB  N   N     0  -0.614   3.7555   3.2190   0.5401
 7AA  OAO  O   O2    0  -0.445   5.5915   1.8844   0.4457
 7AA  CAA  C   CH3   0  -0.411   6.4097   3.0348   0.6288
 7AA  H1   H   HCR6  0   0.306  -4.6445   2.1396  -1.4313
 7AA  H2   H   HCR6  0   0.291  -4.9925  -0.4110   2.0002
 7AA  H3   H   HCR6  0   0.291  -2.6715  -1.1290   1.7005
 7AA  H4   H   HNH1  0   0.398  -0.4185   0.3448  -0.6969
 7AA  H5   H   HCR6  0   0.265  -1.7259  -4.6204  -0.2064
 7AA  H6   H   HCR6  0   0.279   2.8014  -4.6766  -0.5110
 7AA  H7   H   HCR6  0   0.285   4.6091  -2.9836  -0.3737
 7AA  H9   H   H     0   0.359   2.7437   3.2138   0.4857
 7AA  H12  H   HCH3  0   0.252   7.4339   2.6731   0.6339
 7AA  H13  H   HCH3  0   0.236   6.2766   3.7496  -0.1834
 7AA  H14  H   HCH3  0   0.236   6.1907   3.5314   1.5742
 7AA  CL1  CL  CL    0  -0.098  -1.9940   1.6158  -2.2391

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
 7AA  CAA  OAO  single    1.424  0.020  1.424
 7AA  NAB  CAQ  double    1.262  0.020  1.262
 7AA  OAO  CAQ  single    1.324  0.020  1.324
 7AA  CAQ  CAV  single    1.482  0.020  1.482
 7AA  CAV  NAM  aromatic  1.285  0.020  1.285
 7AA  CAV  SAP  aromatic  1.739  0.020  1.739
 7AA  NAM  CAX  aromatic  1.363  0.020  1.363
 7AA  SAP  CAY  aromatic  1.723  0.020  1.723
 7AA  CAX  CAY  aromatic  1.396  0.020  1.396
 7AA  CAX  CAI  aromatic  1.412  0.020  1.412
 7AA  CAY  C5   aromatic  1.412  0.020  1.412
 7AA  CAG  CAF  aromatic  1.382  0.020  1.382
 7AA  CAG  CAT  aromatic  1.393  0.020  1.393
 7AA  CAF  CAR  aromatic  1.387  0.020  1.387
 7AA  NAN  CAT  single    1.397  0.020  1.397
 7AA  NAN  C6   single    1.364  0.020  1.364
 7AA  CAI  CAH  aromatic  1.361  0.020  1.361
 7AA  CAT  CAS  aromatic  1.394  0.020  1.394
 7AA  CAR  CL2  single    1.728  0.020  1.728
 7AA  CAR  CAJ  aromatic  1.383  0.020  1.383
 7AA  CAS  CAJ  aromatic  1.386  0.020  1.386
 7AA  CAS  CL1  single    1.730  0.020  1.730
 7AA  C5   C6   aromatic  1.428  0.020  1.428
 7AA  C5   C4   aromatic  1.413  0.020  1.413
 7AA  C6   N1   aromatic  1.312  0.020  1.312
 7AA  CAH  C4   aromatic  1.421  0.020  1.421
 7AA  C4   N3   aromatic  1.352  0.020  1.352
 7AA  N1   C2   aromatic  1.337  0.020  1.337
 7AA  N3   C2   aromatic  1.304  0.020  1.304
 7AA  CAJ  H1   single    0.930  0.020  1.080
 7AA  CAF  H2   single    0.930  0.020  1.080
 7AA  CAG  H3   single    0.930  0.020  1.080
 7AA  NAN  H4   single    0.890  0.020  1.040
 7AA  C2   H5   single    0.930  0.020  1.080
 7AA  CAH  H6   single    0.930  0.020  1.080
 7AA  CAI  H7   single    0.930  0.020  1.080
 7AA  NAB  H9   single    0.890  0.020  1.040
 7AA  CAA  H12  single    0.970  0.020  1.090
 7AA  CAA  H13  single    0.970  0.020  1.090
 7AA  CAA  H14  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
 7AA  CAH  C4   N3   118.16  3.000
 7AA  N3   C4   C5   121.50  3.000
 7AA  CAH  C4   C5   120.33  3.000
 7AA  CAY  C5   C6   126.91  3.000
 7AA  C6   C5   C4   115.55  3.000
 7AA  CAY  C5   C4   117.54  3.000
 7AA  NAN  C6   N1   118.91  3.000
 7AA  N1   C6   C5   121.07  3.000
 7AA  NAN  C6   C5   120.02  3.000
 7AA  C2   N1   C6   117.77  3.000
 7AA  C2   N3   C4   116.54  3.000
 7AA  CAT  CAS  CAJ  121.67  3.000
 7AA  CAJ  CAS  CL1  118.62  3.000
 7AA  CAT  CAS  CL1  119.71  3.000
 7AA  H1   CAJ  CAR  121.00  3.000
 7AA  H1   CAJ  CAS  120.23  3.000
 7AA  CAR  CAJ  CAS  118.76  3.000
 7AA  CAF  CAR  CL2  119.77  3.000
 7AA  CL2  CAR  CAJ  119.27  3.000
 7AA  CAF  CAR  CAJ  120.97  3.000
 7AA  H2   CAF  CAG  119.89  3.000
 7AA  H2   CAF  CAR  120.71  3.000
 7AA  CAG  CAF  CAR  119.40  3.000
 7AA  H3   CAG  CAT  119.60  3.000
 7AA  H3   CAG  CAF  119.23  3.000
 7AA  CAT  CAG  CAF  121.16  3.000
 7AA  NAN  CAT  CAG  121.36  3.000
 7AA  NAN  CAT  CAS  120.55  3.000
 7AA  CAG  CAT  CAS  118.03  3.000
 7AA  H4   NAN  CAT  115.01  3.000
 7AA  H4   NAN  C6   116.57  3.000
 7AA  CAT  NAN  C6   124.54  3.000
 7AA  H5   C2   N3   117.17  3.000
 7AA  H5   C2   N1   115.58  3.000
 7AA  N3   C2   N1   127.24  3.000
 7AA  H6   CAH  CAI  121.03  3.000
 7AA  H6   CAH  C4   117.83  3.000
 7AA  CAI  CAH  C4   121.14  3.000
 7AA  H7   CAI  CAX  119.27  3.000
 7AA  H7   CAI  CAH  121.32  3.000
 7AA  CAX  CAI  CAH  119.40  3.000
 7AA  CAY  CAX  NAM  115.42  3.000
 7AA  CAY  CAX  CAI  120.32  3.000
 7AA  NAM  CAX  CAI  124.25  3.000
 7AA  CAV  NAM  CAX  111.30  3.000
 7AA  SAP  CAY  CAX  108.77  3.000
 7AA  CAX  CAY  C5   121.15  3.000
 7AA  SAP  CAY  C5   130.04  3.000
 7AA  CAV  SAP  CAY   89.17  3.000
 7AA  CAQ  CAV  SAP  120.06  3.000
 7AA  SAP  CAV  NAM  115.32  3.000
 7AA  CAQ  CAV  NAM  124.61  3.000
 7AA  OAO  CAQ  NAB  122.86  3.000
 7AA  OAO  CAQ  CAV  110.59  3.000
 7AA  NAB  CAQ  CAV  126.55  3.000
 7AA  H9   NAB  CAQ  113.98  3.000
 7AA  CAA  OAO  CAQ  116.93  3.000
 7AA  H14  CAA  H13  108.84  3.000
 7AA  H14  CAA  H12  109.70  3.000
 7AA  H13  CAA  H12  109.69  3.000
 7AA  H14  CAA  OAO  111.36  3.000
 7AA  H13  CAA  OAO  111.34  3.000
 7AA  H12  CAA  OAO  105.87  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
 7AA  CONST_01  SAP  CAY  C5   C4    180.00   0.0  0
 7AA  CONST_02  CAX  CAY  C5   C4      0.00   0.0  0
 7AA  CONST_03  N1   C6   C5   C4      0.00   0.0  0
 7AA  CONST_04  CAX  CAI  CAH  C4      0.00   0.0  0
 7AA  CONST_05  N1   C2   N3   C4      0.00   0.0  0
 7AA  CONST_06  CAV  SAP  CAY  C5    180.00   0.0  0
 7AA  CONST_07  NAM  CAX  CAY  C5    180.00   0.0  0
 7AA  CONST_08  CAI  CAX  CAY  C5      0.00   0.0  0
 7AA  CONST_09  C2   N1   C6   C5      0.00   0.0  0
 7AA  CONST_10  CAI  CAH  C4   C5      0.00   0.0  0
 7AA  CONST_11  C2   N3   C4   C5      0.00   0.0  0
 7AA  CONST_12  SAP  CAY  C5   C6      0.00   0.0  0
 7AA  CONST_13  CAX  CAY  C5   C6    180.00   0.0  0
 7AA  CONST_14  CAH  C4   C5   C6    180.00   0.0  0
 7AA  CONST_15  N3   C4   C5   C6      0.00   0.0  0
 7AA  CONST_16  N3   C2   N1   C6      0.00   0.0  0
 7AA  CONST_17  CAY  C5   C6   N1    180.00   0.0  0
 7AA  CONST_18  CAY  C5   C4   N3    180.00   0.0  0
 7AA  CONST_19  CAI  CAH  C4   N3    180.00   0.0  0
 7AA  CONST_20  CAF  CAG  CAT  CAS     0.00   0.0  0
 7AA  CONST_21  CAF  CAR  CAJ  CAS     0.00   0.0  0
 7AA  CONST_22  CAG  CAF  CAR  CAJ     0.00   0.0  0
 7AA  CONST_23  CAG  CAT  CAS  CAJ     0.00   0.0  0
 7AA  CONST_24  CAT  CAG  CAF  CAR     0.00   0.0  0
 7AA  CONST_25  CAT  CAS  CAJ  CAR     0.00   0.0  0
 7AA  CONST_26  CAH  C4   N3   C2    180.00   0.0  0
 7AA  CONST_27  NAM  CAX  CAI  CAH   180.00   0.0  0
 7AA  CONST_28  CAY  CAX  CAI  CAH     0.00   0.0  0
 7AA  CONST_29  CAY  C5   C4   CAH     0.00   0.0  0
 7AA  CONST_30  CAV  NAM  CAX  CAI   180.00   0.0  0
 7AA  CONST_31  SAP  CAY  CAX  CAI   180.00   0.0  0
 7AA  CONST_32  SAP  CAV  NAM  CAX     0.00   0.0  0
 7AA  CONST_33  CAV  SAP  CAY  CAX     0.00   0.0  0
 7AA  CONST_34  CAY  SAP  CAV  NAM     0.00   0.0  0
 7AA  CONST_35  SAP  CAY  CAX  NAM     0.00   0.0  0
 7AA  CONST_36  CAV  NAM  CAX  CAY     0.00   0.0  0
 7AA  CONST_37  NAN  C6   C5   C4    180.00   0.0  0
 7AA  CONST_38  CAG  CAT  CAS  CL1   180.00   0.0  0
 7AA  CONST_39  CAR  CAJ  CAS  CL1   180.00   0.0  0
 7AA  CONST_40  CL2  CAR  CAJ  CAS   180.00   0.0  0
 7AA  CONST_41  NAN  CAT  CAS  CAJ   180.00   0.0  0
 7AA  CONST_42  CAG  CAF  CAR  CL2   180.00   0.0  0
 7AA  CONST_43  NAN  CAT  CAG  CAF   180.00   0.0  0
 7AA  CONST_44  CAY  C5   C6   NAN     0.00   0.0  0
 7AA  CONST_45  C2   N1   C6   NAN   180.00   0.0  0
 7AA  CONST_46  CAQ  CAV  NAM  CAX   180.00   0.0  0
 7AA  CONST_47  CAQ  CAV  SAP  CAY   180.00   0.0  0
 7AA  CONST_48  H7   CAI  CAH  C4    180.00   0.0  0
 7AA  CONST_49  H5   C2   N3   C4    180.00   0.0  0
 7AA  CONST_50  H6   CAH  C4   C5    180.00   0.0  0
 7AA  CONST_51  H3   CAG  CAT  CAS   180.00   0.0  0
 7AA  CONST_52  H2   CAF  CAR  CAJ   180.00   0.0  0
 7AA  CONST_53  H1   CAJ  CAR  CAF   180.00   0.0  0
 7AA  Var_01    CAT  NAN  C6   C5   -172.03  30.0  1
 7AA  Var_02    CAG  CAT  NAN  C6     49.89  30.0  2
 7AA  Var_03    NAB  CAQ  CAV  NAM   176.63  30.0  2
 7AA  Var_04    H12  CAA  OAO  CAQ   179.67  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
 7AA  plan-1  CAS  0.020
 7AA  plan-1  CAJ  0.020
 7AA  plan-1  CAR  0.020
 7AA  plan-1  CL2  0.020
 7AA  plan-1  CAF  0.020
 7AA  plan-1  CAG  0.020
 7AA  plan-1  CAT  0.020
 7AA  plan-1  NAN  0.020
 7AA  plan-1  H1   0.020
 7AA  plan-1  H2   0.020
 7AA  plan-1  H3   0.020
 7AA  plan-1  CL1  0.020
 7AA  plan-2  C4   0.020
 7AA  plan-2  C5   0.020
 7AA  plan-2  C6   0.020
 7AA  plan-2  N1   0.020
 7AA  plan-2  N3   0.020
 7AA  plan-2  NAN  0.020
 7AA  plan-2  C2   0.020
 7AA  plan-2  CAH  0.020
 7AA  plan-2  CAI  0.020
 7AA  plan-2  CAX  0.020
 7AA  plan-2  NAM  0.020
 7AA  plan-2  CAY  0.020
 7AA  plan-2  SAP  0.020
 7AA  plan-2  CAV  0.020
 7AA  plan-2  CAQ  0.020
 7AA  plan-2  H5   0.020
 7AA  plan-2  H6   0.020
 7AA  plan-2  H7   0.020
 7AA  plan-3  CAV  0.020
 7AA  plan-3  CAQ  0.020
 7AA  plan-3  NAB  0.020
 7AA  plan-3  OAO  0.020
 7AA  plan-3  H9   0.020

