# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 14:42:03 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl][(2R)-tetrahydrofuran-2-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)[C@H]4CCCO4
#
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
 TZN  TZN  '[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl][(2R)-tetrahydrofuran-2-yl]methanone'  ligand  53  28  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TZN
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
 TZN  CAO  C  CH2   0  -0.510  -5.6663  -1.1322   0.5316
 TZN  CAQ  C  CH2   0  -0.476  -7.1480  -1.2305   0.8853
 TZN  CAR  C  CH2   0  -0.174  -7.6715   0.1034   0.3847
 TZN  OAA  O  O     0  -0.490  -6.9582   0.3381  -0.8174
 TZN  CAJ  C  CR15  0  -0.076  -5.6684  -0.2129  -0.7136
 TZN  CAP  C  C     0   0.515  -4.6410   0.9082  -0.5584
 TZN  OAB  O  O     0  -0.491  -5.0037   2.0212  -0.2094
 TZN  NAE  N  NT    0  -0.458  -3.3465   0.6042  -0.7941
 TZN  CAL  C  CH2   0  -0.314  -2.2956   1.5753  -0.5391
 TZN  CAN  C  CH2   0  -0.307  -1.3975   1.0946   0.5937
 TZN  CAK  C  CH2   0  -0.322  -2.8200  -0.7138  -1.1024
 TZN  CAM  C  CH2   0  -0.301  -1.9183  -1.2016   0.0261
 TZN  NAF  N  NT    0  -0.510  -0.8880  -0.2281   0.3059
 TZN  C2   C  CR6   0   0.623   0.4426  -0.4808   0.1632
 TZN  N3   N  N     0  -0.529   0.7721  -1.7384  -0.1856
 TZN  N1   N  N     0  -0.551   1.2867   0.5066   0.3847
 TZN  C6   C  CR66  0   0.267   2.5999   0.2193   0.2518
 TZN  CAW  C  CR16  0  -0.483   3.5452   1.2457   0.4810
 TZN  CAY  C  CR6   0   0.336   4.8904   1.0065   0.3590
 TZN  OAC  O  O2    0  -0.455   5.8531   1.9139   0.5566
 TZN  CBA  C  CH3   0  -0.440   5.4718   3.2235   0.9347
 TZN  CAZ  C  CR6   0   0.317   5.3601  -0.2933  -0.0050
 TZN  OAD  O  O2    0  -0.465   6.6986  -0.4078  -0.0997
 TZN  CBB  C  CH3   0  -0.441   7.2263  -1.6597  -0.4840
 TZN  CAX  C  CR16  0  -0.455   4.4548  -1.2955  -0.2244
 TZN  C5   C  CR66  0  -0.046   3.0682  -1.0551  -0.1031
 TZN  C4   C  CR6   0   0.474   2.0480  -2.0368  -0.3195
 TZN  NAI  N  NH2   0  -0.831   2.3509  -3.3018  -0.6462
 TZN  HAS  H  HCH2  0   0.253  -5.1059  -0.6840   1.3553
 TZN  HAT  H  HCH2  0   0.262  -5.2172  -2.1018   0.3204
 TZN  HAV  H  HCH2  0   0.242  -7.6199  -2.0543   0.3469
 TZN  HAU  H  HCH2  0   0.250  -7.3184  -1.3785   1.9510
 TZN  HAX  H  HCH2  0   0.233  -8.7383   0.0969   0.1571
 TZN  HAW  H  HCH2  0   0.207  -7.4843   0.8971   1.1179
 TZN  HAJ  H  HCR5  0   0.267  -5.4827  -0.7844  -1.6280
 TZN  HAN  H  HCH2  0   0.248  -1.7020   1.7003  -1.4500
 TZN  HAM  H  HCH2  0   0.269  -2.7360   2.5366  -0.2896
 TZN  HAR  H  HCH2  0   0.274  -0.5691   1.7833   0.7289
 TZN  HAQ  H  HCH2  0   0.238  -1.9733   1.0698   1.5259
 TZN  HAL  H  HCH2  0   0.269  -3.6136  -1.4369  -1.2672
 TZN  HAK  H  HCH2  0   0.259  -2.2429  -0.6552  -2.0304
 TZN  HAO  H  HCH2  0   0.236  -2.5239  -1.3602   0.9265
 TZN  HAP  H  HCH2  0   0.278  -1.4674  -2.1513  -0.2451
 TZN  HAY  H  HCR6  0   0.277   3.1662   2.2208   0.7554
 TZN  HBA  H  HCH3  0   0.264   6.3909   3.7930   1.0436
 TZN  HBC  H  HCH3  0   0.233   4.8462   3.6981   0.1748
 TZN  HBB  H  HCH3  0   0.233   4.9358   3.2281   1.8870
 TZN  HBE  H  HCH3  0   0.262   8.3059  -1.5407  -0.5299
 TZN  HBD  H  HCH3  0   0.228   6.9897  -2.4434   0.2413
 TZN  HBF  H  HCH3  0   0.228   6.8629  -1.9710  -1.4675
 TZN  HAZ  H  HCR6  0   0.274   4.8094  -2.2812  -0.4927
 TZN  HBG  H  HNH2  0   0.412   3.2778  -3.5801  -0.9116
 TZN  HAI  H  HNH2  0   0.399   1.6032  -3.9275  -0.8936

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
 TZN  CBA  OAC  single    1.415  0.020  1.415
 TZN  OAC  CAY  single    1.338  0.020  1.338
 TZN  CAY  CAW  aromatic  1.372  0.020  1.372
 TZN  CAY  CAZ  aromatic  1.429  0.020  1.429
 TZN  CAW  C6   aromatic  1.414  0.020  1.414
 TZN  OAD  CAZ  single    1.347  0.020  1.347
 TZN  OAD  CBB  single    1.412  0.020  1.412
 TZN  CAZ  CAX  aromatic  1.368  0.020  1.368
 TZN  C6   N1   aromatic  1.351  0.020  1.351
 TZN  C6   C5   aromatic  1.403  0.020  1.403
 TZN  N1   C2   aromatic  1.318  0.020  1.318
 TZN  CAK  CAM  single    1.525  0.020  1.525
 TZN  CAK  NAE  single    1.452  0.020  1.452
 TZN  CAM  NAF  single    1.445  0.020  1.445
 TZN  OAA  CAR  single    1.417  0.020  1.417
 TZN  OAA  CAJ  single    1.406  0.020  1.406
 TZN  CAX  C5   aromatic  1.412  0.020  1.412
 TZN  C5   C4   aromatic  1.432  0.020  1.432
 TZN  C2   NAF  single    1.362  0.020  1.362
 TZN  C2   N3   aromatic  1.346  0.020  1.346
 TZN  NAF  CAN  single    1.446  0.020  1.446
 TZN  CAR  CAQ  single    1.518  0.020  1.518
 TZN  CAJ  CAP  single    1.528  0.020  1.528
 TZN  CAJ  CAO  single    1.548  0.020  1.548
 TZN  NAE  CAP  single    1.350  0.020  1.350
 TZN  NAE  CAL  single    1.453  0.020  1.453
 TZN  C4   N3   aromatic  1.317  0.020  1.317
 TZN  C4   NAI  single    1.341  0.020  1.341
 TZN  CAP  OAB  double    1.222  0.020  1.222
 TZN  CAO  CAQ  single    1.526  0.020  1.526
 TZN  CAN  CAL  single    1.523  0.020  1.523
 TZN  CAO  HAS  single    0.970  0.020  1.090
 TZN  CAO  HAT  single    0.970  0.020  1.090
 TZN  CAQ  HAV  single    0.970  0.020  1.090
 TZN  CAQ  HAU  single    0.970  0.020  1.090
 TZN  CAR  HAX  single    0.970  0.020  1.090
 TZN  CAR  HAW  single    0.970  0.020  1.090
 TZN  CAJ  HAJ  single    0.970  0.020  1.090
 TZN  CAL  HAN  single    0.970  0.020  1.090
 TZN  CAL  HAM  single    0.970  0.020  1.090
 TZN  CAN  HAR  single    0.970  0.020  1.090
 TZN  CAN  HAQ  single    0.970  0.020  1.090
 TZN  CAK  HAL  single    0.970  0.020  1.090
 TZN  CAK  HAK  single    0.970  0.020  1.090
 TZN  CAM  HAO  single    0.970  0.020  1.090
 TZN  CAM  HAP  single    0.970  0.020  1.090
 TZN  CAW  HAY  single    0.930  0.020  1.080
 TZN  CBA  HBA  single    0.970  0.020  1.090
 TZN  CBA  HBC  single    0.970  0.020  1.090
 TZN  CBA  HBB  single    0.970  0.020  1.090
 TZN  CBB  HBE  single    0.970  0.020  1.090
 TZN  CBB  HBD  single    0.970  0.020  1.090
 TZN  CBB  HBF  single    0.970  0.020  1.090
 TZN  CAX  HAZ  single    0.930  0.020  1.080
 TZN  NAI  HBG  single    0.860  0.020  1.020
 TZN  NAI  HAI  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
 TZN  HAT  CAO  HAS  107.45  3.000
 TZN  HAT  CAO  CAJ  111.92  3.000
 TZN  HAS  CAO  CAJ  111.32  3.000
 TZN  HAT  CAO  CAQ  112.82  3.000
 TZN  HAS  CAO  CAQ  110.46  3.000
 TZN  CAJ  CAO  CAQ  102.91  3.000
 TZN  HAU  CAQ  HAV  108.20  3.000
 TZN  HAU  CAQ  CAR  112.84  3.000
 TZN  HAV  CAQ  CAR  110.58  3.000
 TZN  HAU  CAQ  CAO  112.79  3.000
 TZN  HAV  CAQ  CAO  110.73  3.000
 TZN  CAR  CAQ  CAO  101.64  3.000
 TZN  HAW  CAR  HAX  108.11  3.000
 TZN  HAW  CAR  OAA  111.18  3.000
 TZN  HAX  CAR  OAA  108.43  3.000
 TZN  HAW  CAR  CAQ  110.90  3.000
 TZN  HAX  CAR  CAQ  113.63  3.000
 TZN  OAA  CAR  CAQ  104.57  3.000
 TZN  CAJ  OAA  CAR  109.52  3.000
 TZN  HAJ  CAJ  CAP  110.73  3.000
 TZN  HAJ  CAJ  OAA  107.37  3.000
 TZN  CAP  CAJ  OAA  109.67  3.000
 TZN  HAJ  CAJ  CAO  111.21  3.000
 TZN  CAP  CAJ  CAO  110.67  3.000
 TZN  OAA  CAJ  CAO  107.05  3.000
 TZN  NAE  CAP  OAB  122.65  3.000
 TZN  OAB  CAP  CAJ  119.85  3.000
 TZN  NAE  CAP  CAJ  117.48  3.000
 TZN  CAK  NAE  CAL  112.42  3.000
 TZN  CAL  NAE  CAP  120.80  3.000
 TZN  CAK  NAE  CAP  126.07  3.000
 TZN  HAM  CAL  HAN  108.06  3.000
 TZN  HAM  CAL  CAN  110.33  3.000
 TZN  HAN  CAL  CAN  109.58  3.000
 TZN  HAM  CAL  NAE  109.78  3.000
 TZN  HAN  CAL  NAE  108.81  3.000
 TZN  CAN  CAL  NAE  110.24  3.000
 TZN  HAQ  CAN  HAR  108.01  3.000
 TZN  HAQ  CAN  NAF  109.49  3.000
 TZN  HAR  CAN  NAF  109.64  3.000
 TZN  HAQ  CAN  CAL  109.26  3.000
 TZN  HAR  CAN  CAL  110.02  3.000
 TZN  NAF  CAN  CAL  110.38  3.000
 TZN  HAK  CAK  HAL  106.99  3.000
 TZN  HAK  CAK  CAM  109.44  3.000
 TZN  HAL  CAK  CAM  109.36  3.000
 TZN  HAK  CAK  NAE  108.82  3.000
 TZN  HAL  CAK  NAE  111.81  3.000
 TZN  CAM  CAK  NAE  110.34  3.000
 TZN  HAP  CAM  HAO  107.93  3.000
 TZN  HAP  CAM  NAF  109.98  3.000
 TZN  HAO  CAM  NAF  109.40  3.000
 TZN  HAP  CAM  CAK  109.92  3.000
 TZN  HAO  CAM  CAK  109.11  3.000
 TZN  NAF  CAM  CAK  110.46  3.000
 TZN  C2   NAF  CAM  123.46  3.000
 TZN  C2   NAF  CAN  122.32  3.000
 TZN  CAM  NAF  CAN  113.80  3.000
 TZN  N1   C2   N3   125.93  3.000
 TZN  N3   C2   NAF  116.09  3.000
 TZN  N1   C2   NAF  117.98  3.000
 TZN  C4   N3   C2   118.37  3.000
 TZN  C6   N1   C2   116.54  3.000
 TZN  C5   C6   CAW  118.49  3.000
 TZN  C5   C6   N1   122.85  3.000
 TZN  CAW  C6   N1   118.65  3.000
 TZN  HAY  CAW  CAY  121.56  3.000
 TZN  HAY  CAW  C6   117.47  3.000
 TZN  CAY  CAW  C6   120.97  3.000
 TZN  CAZ  CAY  OAC  114.71  3.000
 TZN  CAZ  CAY  CAW  120.23  3.000
 TZN  OAC  CAY  CAW  125.06  3.000
 TZN  CBA  OAC  CAY  118.24  3.000
 TZN  HBB  CBA  HBC  108.87  3.000
 TZN  HBB  CBA  HBA  108.98  3.000
 TZN  HBC  CBA  HBA  109.04  3.000
 TZN  HBB  CBA  OAC  111.64  3.000
 TZN  HBC  CBA  OAC  111.74  3.000
 TZN  HBA  CBA  OAC  106.48  3.000
 TZN  CAX  CAZ  OAD  125.74  3.000
 TZN  CAX  CAZ  CAY  119.31  3.000
 TZN  OAD  CAZ  CAY  114.95  3.000
 TZN  CBB  OAD  CAZ  117.78  3.000
 TZN  HBF  CBB  HBD  108.70  3.000
 TZN  HBF  CBB  HBE  108.85  3.000
 TZN  HBD  CBB  HBE  108.73  3.000
 TZN  HBF  CBB  OAD  111.90  3.000
 TZN  HBD  CBB  OAD  111.96  3.000
 TZN  HBE  CBB  OAD  106.60  3.000
 TZN  HAZ  CAX  C5   119.89  3.000
 TZN  HAZ  CAX  CAZ  119.37  3.000
 TZN  C5   CAX  CAZ  120.74  3.000
 TZN  C4   C5   CAX  124.72  3.000
 TZN  C4   C5   C6   115.02  3.000
 TZN  CAX  C5   C6   120.26  3.000
 TZN  NAI  C4   C5   121.49  3.000
 TZN  NAI  C4   N3   117.21  3.000
 TZN  C5   C4   N3   121.29  3.000
 TZN  HAI  NAI  HBG  116.68  3.000
 TZN  HAI  NAI  C4   118.60  3.000
 TZN  HBG  NAI  C4   122.32  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
 TZN  CONST_01  CAW  C6   N1   C2    180.00   0.0  0
 TZN  CONST_02  C5   C6   N1   C2      0.00   0.0  0
 TZN  CONST_03  C5   C4   N3   C2      0.00   0.0  0
 TZN  CONST_04  C6   N1   C2   N3      0.00   0.0  0
 TZN  CONST_05  C6   C5   C4   N3      0.00   0.0  0
 TZN  CONST_06  CAX  C5   C4   N3    180.00   0.0  0
 TZN  CONST_07  CAY  CAW  C6   N1    180.00   0.0  0
 TZN  CONST_08  CAX  C5   C6   N1    180.00   0.0  0
 TZN  CONST_09  C4   C5   C6   N1      0.00   0.0  0
 TZN  CONST_10  C4   N3   C2   N1      0.00   0.0  0
 TZN  CONST_11  CAZ  CAY  CAW  C6      0.00   0.0  0
 TZN  CONST_12  CAZ  CAX  C5   C6      0.00   0.0  0
 TZN  CONST_13  CAX  CAZ  CAY  CAW     0.00   0.0  0
 TZN  CONST_14  CAX  C5   C6   CAW     0.00   0.0  0
 TZN  CONST_15  C4   C5   C6   CAW   180.00   0.0  0
 TZN  CONST_16  C5   C6   CAW  CAY     0.00   0.0  0
 TZN  CONST_17  C5   CAX  CAZ  CAY     0.00   0.0  0
 TZN  CONST_18  C4   C5   CAX  CAZ   180.00   0.0  0
 TZN  CONST_19  C6   N1   C2   NAF   180.00   0.0  0
 TZN  CONST_20  C4   N3   C2   NAF   180.00   0.0  0
 TZN  CONST_21  NAI  C4   N3   C2    180.00   0.0  0
 TZN  CONST_22  OAC  CAY  CAW  C6    180.00   0.0  0
 TZN  CONST_23  NAI  C4   C5   C6    180.00   0.0  0
 TZN  CONST_24  OAD  CAZ  CAY  CAW   180.00   0.0  0
 TZN  CONST_25  CAX  CAZ  CAY  OAC   180.00   0.0  0
 TZN  CONST_26  C5   CAX  CAZ  OAD   180.00   0.0  0
 TZN  CONST_27  NAI  C4   C5   CAX     0.00   0.0  0
 TZN  CONST_28  CAK  NAE  CAP  CAJ     0.00   0.0  0
 TZN  CONST_29  CAL  NAE  CAP  CAJ   180.00   0.0  0
 TZN  CONST_30  HAY  CAW  C6   N1      0.00   0.0  0
 TZN  CONST_31  HAZ  CAX  C5   C6    180.00   0.0  0
 TZN  CONST_32  CAK  NAE  CAP  OAB   180.00   0.0  0
 TZN  CONST_33  CAL  NAE  CAP  OAB     0.00   0.0  0
 TZN  CONST_34  HBG  NAI  C4   N3    180.00   0.0  0
 TZN  CONST_35  HAI  NAI  C4   N3      0.00   0.0  0
 TZN  Var_01    OAA  CAR  CAQ  CAO    38.05  30.0  1
 TZN  Var_02    CAJ  CAO  CAQ  CAR   -29.26  30.0  1
 TZN  Var_03    NAF  CAM  CAK  NAE   -54.07  30.0  1
 TZN  Var_04    NAF  CAN  CAL  NAE    54.43  30.0  1
 TZN  Var_05    CAM  CAK  NAE  CAL    56.66  30.0  1
 TZN  Var_06    CAM  NAF  CAN  CAL   -54.97  30.0  1
 TZN  Var_07    CAK  CAM  NAF  CAN    54.76  30.0  1
 TZN  Var_08    N1   C2   NAF  CAN     4.53  30.0  1
 TZN  Var_09    CAK  NAE  CAL  CAN   -56.86  30.0  1
 TZN  Var_10    CAZ  CAY  OAC  CBA  -179.32  30.0  2
 TZN  Var_11    CAX  CAZ  OAD  CBB     1.34  30.0  2
 TZN  Var_12    HBA  CBA  OAC  CAY   179.93  30.0  3
 TZN  Var_13    HBE  CBB  OAD  CAZ   178.40  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TZN  chir_01  CAJ  OAA  CAP  CAO  negativ

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
 TZN  plan-1  CAJ  0.020
 TZN  plan-1  CAP  0.020
 TZN  plan-1  OAB  0.020
 TZN  plan-1  NAE  0.020
 TZN  plan-1  CAL  0.020
 TZN  plan-1  CAK  0.020
 TZN  plan-2  C4   0.020
 TZN  plan-2  NAI  0.020
 TZN  plan-2  HBG  0.020
 TZN  plan-2  HAI  0.020
 TZN  plan-3  NAF  0.020
 TZN  plan-3  C2   0.020
 TZN  plan-3  N3   0.020
 TZN  plan-3  N1   0.020
 TZN  plan-3  C6   0.020
 TZN  plan-3  CAW  0.020
 TZN  plan-3  CAY  0.020
 TZN  plan-3  OAC  0.020
 TZN  plan-3  CAZ  0.020
 TZN  plan-3  OAD  0.020
 TZN  plan-3  CAX  0.020
 TZN  plan-3  C5   0.020
 TZN  plan-3  C4   0.020
 TZN  plan-3  NAI  0.020
 TZN  plan-3  HAY  0.020
 TZN  plan-3  HAZ  0.020

