# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 09:55:11 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: ~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)CCC1=NC(=O)c2ccccc2N1)c3ccc(cc3)n4ccnc4
#
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
 EZ2  EZ2  ~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide  ligand  50  29  .  2022-07-25  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_EZ2
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
 EZ2  CAA  C  CH3   0  -0.653   2.3353   2.9656  -2.1083
 EZ2  CAD  C  CR16  0  -0.244  -8.1201  -0.7124   1.6082
 EZ2  CAE  C  CR16  0  -0.256  -8.2243  -1.6923   0.6156
 EZ2  CAF  C  CR15  0  -0.213   8.3924  -1.9142   1.4566
 EZ2  CAG  C  CR16  0  -0.311   3.9233   1.4676   0.8307
 EZ2  CAH  C  CR16  0  -0.291   3.8039   0.4136  -1.3101
 EZ2  CAI  C  CR16  0  -0.283   4.9823   0.6466   1.1862
 EZ2  CAJ  C  CR16  0  -0.286   4.8717  -0.4027  -0.9751
 EZ2  CAK  C  CR16  0  -0.323  -7.0013   0.0877   1.6973
 EZ2  CAL  C  CR16  0  -0.286  -7.1980  -1.8653  -0.2878
 EZ2  CAM  C  CR15  0  -0.115   7.6318  -0.7864   1.3882
 EZ2  CAN  C  CR15  0   0.090   6.6922  -2.4321   0.2864
 EZ2  CAO  C  CH2   0  -0.585  -1.4239   0.9688  -0.6370
 EZ2  CAP  C  CH2   0  -0.546  -2.6787   1.4550   0.0640
 EZ2  CAU  C  C     0   0.584  -0.2898   1.9677  -0.5272
 EZ2  CAV  C  CR6   0   0.126   3.3169   1.3634  -0.4162
 EZ2  CAW  C  CR6   0   0.353   5.4589  -0.2908   0.2797
 EZ2  CAX  C  CR6   0   0.515  -3.8359   0.5127  -0.0721
 EZ2  CAY  C  CR6   0   0.447  -4.9368  -1.2173  -1.1620
 EZ2  CAZ  C  CR66  0   0.419  -5.9672  -0.0923   0.7764
 EZ2  CBA  C  CR66  0  -0.156  -6.0541  -1.0654  -0.2195
 EZ2  CBB  C  CH1   0  -0.156   2.1462   2.2492  -0.7739
 EZ2  NAQ  N  N     0  -0.446   7.7943  -2.9345   0.7690
 EZ2  NAR  N  NR16  0  -0.722  -4.8296   0.6774   0.8179
 EZ2  NAS  N  NH1   0  -0.645   0.9300   1.4498  -0.7497
 EZ2  NAT  N  N     0  -0.501  -3.8589  -0.3759  -1.0154
 EZ2  NBC  N  NR5   0  -0.526   6.5397  -1.1263   0.6285
 EZ2  OAB  O  O     0  -0.502  -0.4726   3.1495  -0.2702
 EZ2  OAC  O  O     0  -0.459  -4.9495  -2.0570  -2.0496
 EZ2  H1   H  HCH3  0   0.244   1.5017   3.6416  -2.2966
 EZ2  H2   H  HCH3  0   0.238   3.2515   3.5564  -2.0950
 EZ2  H3   H  HCH3  0   0.228   2.3938   2.2640  -2.9409
 EZ2  H5   H  HCR6  0   0.266  -9.1097  -2.3108   0.5594
 EZ2  H6   H  HCR5  0   0.258   9.3382  -2.0411   1.9601
 EZ2  H7   H  HCR6  0   0.264   3.5578   2.1946   1.5454
 EZ2  H8   H  HCR6  0   0.265   3.3645   0.3088  -2.2943
 EZ2  H9   H  HCR6  0   0.280   5.4198   0.7304   2.1721
 EZ2  H10  H  HCR6  0   0.281   5.2542  -1.1096  -1.6995
 EZ2  H11  H  HCR6  0   0.283  -6.9193   0.8468   2.4644
 EZ2  H12  H  HCR6  0   0.268  -7.2679  -2.6220  -1.0576
 EZ2  H13  H  HCR5  0   0.300   7.7779   0.2064   1.7790
 EZ2  H14  H  HCR5  0   0.290   5.9544  -2.9637  -0.2951
 EZ2  H15  H  HCH2  0   0.270  -1.1105   0.0037  -0.2341
 EZ2  H16  H  HCH2  0   0.287  -1.6252   0.8019  -1.6980
 EZ2  H17  H  HCH2  0   0.278  -2.4836   1.6248   1.1255
 EZ2  H18  H  HCH2  0   0.294  -2.9928   2.4203  -0.3425
 EZ2  H19  H  HCH1  0   0.265   2.0491   3.0059   0.0074
 EZ2  H20  H  HNR6  0   0.432  -4.7436   1.3892   1.5295
 EZ2  H21  H  HNH1  0   0.405   1.0015   0.4732  -0.9897
 EZ2  H4   H  HCR6  0   0.274  -8.9264  -0.5766   2.3165

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
 EZ2  OAC  CAY  double    1.222  0.020  1.222
 EZ2  NAT  CAY  single    1.375  0.020  1.375
 EZ2  NAT  CAX  double    1.296  0.020  1.296
 EZ2  CAY  CBA  single    1.470  0.020  1.470
 EZ2  CAP  CAX  single    1.498  0.020  1.498
 EZ2  CAP  CAO  single    1.517  0.020  1.517
 EZ2  CAX  NAR  single    1.344  0.020  1.344
 EZ2  CBA  CAL  aromatic  1.397  0.020  1.397
 EZ2  CBA  CAZ  aromatic  1.395  0.020  1.395
 EZ2  CAL  CAE  aromatic  1.378  0.020  1.378
 EZ2  OAB  CAU  double    1.223  0.020  1.223
 EZ2  CAO  CAU  single    1.515  0.020  1.515
 EZ2  NAR  CAZ  single    1.374  0.020  1.374
 EZ2  NAQ  CAN  aromatic  1.304  0.020  1.304
 EZ2  NAQ  CAF  aromatic  1.368  0.020  1.368
 EZ2  CAN  NBC  aromatic  1.358  0.020  1.358
 EZ2  CAZ  CAK  aromatic  1.396  0.020  1.396
 EZ2  CAU  NAS  single    1.344  0.020  1.344
 EZ2  CAE  CAD  aromatic  1.399  0.020  1.399
 EZ2  CAF  CAM  aromatic  1.362  0.020  1.362
 EZ2  NBC  CAW  single    1.410  0.020  1.410
 EZ2  NBC  CAM  aromatic  1.373  0.020  1.373
 EZ2  CAW  CAJ  aromatic  1.390  0.020  1.390
 EZ2  CAW  CAI  aromatic  1.388  0.020  1.388
 EZ2  CAJ  CAH  aromatic  1.385  0.020  1.385
 EZ2  CAK  CAD  aromatic  1.378  0.020  1.378
 EZ2  CAI  CAG  aromatic  1.386  0.020  1.386
 EZ2  NAS  CBB  single    1.456  0.020  1.456
 EZ2  CAH  CAV  aromatic  1.392  0.020  1.392
 EZ2  CAG  CAV  aromatic  1.390  0.020  1.390
 EZ2  CAV  CBB  single    1.511  0.020  1.511
 EZ2  CBB  CAA  single    1.526  0.020  1.526
 EZ2  CAA  H1   single    0.970  0.020  1.090
 EZ2  CAA  H2   single    0.970  0.020  1.090
 EZ2  CAA  H3   single    0.970  0.020  1.090
 EZ2  CAD  H4   single    0.930  0.020  1.080
 EZ2  CAE  H5   single    0.930  0.020  1.080
 EZ2  CAF  H6   single    0.930  0.020  1.080
 EZ2  CAG  H7   single    0.930  0.020  1.080
 EZ2  CAH  H8   single    0.930  0.020  1.080
 EZ2  CAI  H9   single    0.930  0.020  1.080
 EZ2  CAJ  H10  single    0.930  0.020  1.080
 EZ2  CAK  H11  single    0.930  0.020  1.080
 EZ2  CAL  H12  single    0.930  0.020  1.080
 EZ2  CAM  H13  single    0.930  0.020  1.080
 EZ2  CAN  H14  single    0.930  0.020  1.080
 EZ2  CAO  H15  single    0.970  0.020  1.090
 EZ2  CAO  H16  single    0.970  0.020  1.090
 EZ2  CAP  H17  single    0.970  0.020  1.090
 EZ2  CAP  H18  single    0.970  0.020  1.090
 EZ2  CBB  H19  single    0.970  0.020  1.090
 EZ2  NAR  H20  single    0.860  0.020  1.020
 EZ2  NAS  H21  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
 EZ2  H3   CAA  H2   108.23  3.000
 EZ2  H3   CAA  H1   107.96  3.000
 EZ2  H2   CAA  H1   107.98  3.000
 EZ2  H3   CAA  CBB  111.85  3.000
 EZ2  H2   CAA  CBB  110.35  3.000
 EZ2  H1   CAA  CBB  110.34  3.000
 EZ2  H4   CAD  CAK  119.33  3.000
 EZ2  H4   CAD  CAE  119.81  3.000
 EZ2  CAK  CAD  CAE  120.87  3.000
 EZ2  H5   CAE  CAL  120.25  3.000
 EZ2  H5   CAE  CAD  119.90  3.000
 EZ2  CAL  CAE  CAD  119.84  3.000
 EZ2  H6   CAF  NAQ  122.01  3.000
 EZ2  H6   CAF  CAM  127.61  3.000
 EZ2  NAQ  CAF  CAM  110.37  3.000
 EZ2  H7   CAG  CAV  119.66  3.000
 EZ2  H7   CAG  CAI  119.09  3.000
 EZ2  CAV  CAG  CAI  121.25  3.000
 EZ2  H8   CAH  CAV  120.51  3.000
 EZ2  H8   CAH  CAJ  118.39  3.000
 EZ2  CAV  CAH  CAJ  121.09  3.000
 EZ2  H9   CAI  CAW  120.56  3.000
 EZ2  H9   CAI  CAG  119.78  3.000
 EZ2  CAW  CAI  CAG  119.65  3.000
 EZ2  H10  CAJ  CAW  120.51  3.000
 EZ2  H10  CAJ  CAH  119.71  3.000
 EZ2  CAW  CAJ  CAH  119.77  3.000
 EZ2  H11  CAK  CAZ  120.12  3.000
 EZ2  H11  CAK  CAD  120.96  3.000
 EZ2  CAZ  CAK  CAD  118.92  3.000
 EZ2  H12  CAL  CBA  119.22  3.000
 EZ2  H12  CAL  CAE  120.41  3.000
 EZ2  CBA  CAL  CAE  120.37  3.000
 EZ2  H13  CAM  NBC  122.48  3.000
 EZ2  H13  CAM  CAF  132.01  3.000
 EZ2  NBC  CAM  CAF  105.48  3.000
 EZ2  H14  CAN  NBC  122.17  3.000
 EZ2  H14  CAN  NAQ  125.97  3.000
 EZ2  NBC  CAN  NAQ  111.84  3.000
 EZ2  H16  CAO  H15  106.03  3.000
 EZ2  H16  CAO  CAU  107.99  3.000
 EZ2  H15  CAO  CAU  109.95  3.000
 EZ2  H16  CAO  CAP  110.19  3.000
 EZ2  H15  CAO  CAP  110.50  3.000
 EZ2  CAU  CAO  CAP  111.98  3.000
 EZ2  H18  CAP  H17  105.98  3.000
 EZ2  H18  CAP  CAX  107.43  3.000
 EZ2  H17  CAP  CAX  108.90  3.000
 EZ2  H18  CAP  CAO  110.40  3.000
 EZ2  H17  CAP  CAO  110.55  3.000
 EZ2  CAX  CAP  CAO  113.28  3.000
 EZ2  OAB  CAU  NAS  122.88  3.000
 EZ2  NAS  CAU  CAO  114.42  3.000
 EZ2  OAB  CAU  CAO  122.70  3.000
 EZ2  CBB  CAV  CAH  121.26  3.000
 EZ2  CBB  CAV  CAG  120.42  3.000
 EZ2  CAH  CAV  CAG  118.32  3.000
 EZ2  NBC  CAW  CAJ  119.97  3.000
 EZ2  CAJ  CAW  CAI  119.92  3.000
 EZ2  NBC  CAW  CAI  120.12  3.000
 EZ2  NAT  CAX  NAR  123.55  3.000
 EZ2  NAR  CAX  CAP  115.71  3.000
 EZ2  NAT  CAX  CAP  120.73  3.000
 EZ2  OAC  CAY  NAT  120.40  3.000
 EZ2  NAT  CAY  CBA  117.67  3.000
 EZ2  OAC  CAY  CBA  121.94  3.000
 EZ2  NAR  CAZ  CBA  117.64  3.000
 EZ2  NAR  CAZ  CAK  121.40  3.000
 EZ2  CBA  CAZ  CAK  120.97  3.000
 EZ2  CAZ  CBA  CAY  118.85  3.000
 EZ2  CAZ  CBA  CAL  119.02  3.000
 EZ2  CAY  CBA  CAL  122.13  3.000
 EZ2  H19  CBB  NAS  107.12  3.000
 EZ2  H19  CBB  CAV  107.80  3.000
 EZ2  NAS  CBB  CAV  108.75  3.000
 EZ2  H19  CBB  CAA  108.14  3.000
 EZ2  CAV  CBB  CAA  112.71  3.000
 EZ2  NAS  CBB  CAA  112.07  3.000
 EZ2  CAN  NAQ  CAF  105.56  3.000
 EZ2  H20  NAR  CAZ  119.10  3.000
 EZ2  H20  NAR  CAX  119.33  3.000
 EZ2  CAZ  NAR  CAX  121.56  3.000
 EZ2  H21  NAS  CBB  117.96  3.000
 EZ2  H21  NAS  CAU  118.49  3.000
 EZ2  CBB  NAS  CAU  123.34  3.000
 EZ2  CAY  NAT  CAX  120.73  3.000
 EZ2  CAW  NBC  CAN  126.39  3.000
 EZ2  CAW  NBC  CAM  126.86  3.000
 EZ2  CAN  NBC  CAM  106.74  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
 EZ2  CONST_01  CBA  CAL  CAE  CAD    0.00   0.0  0
 EZ2  CONST_02  CBA  CAZ  CAK  CAD    0.00   0.0  0
 EZ2  CONST_03  CAZ  CBA  CAL  CAE    0.00   0.0  0
 EZ2  CONST_04  CAZ  CAK  CAD  CAE    0.00   0.0  0
 EZ2  CONST_05  NBC  CAN  NAQ  CAF    0.00   0.0  0
 EZ2  CONST_06  CAN  NBC  CAM  CAF    0.00   0.0  0
 EZ2  CONST_07  CAW  NBC  CAM  CAF  180.00   0.0  0
 EZ2  CONST_08  NBC  CAW  CAI  CAG  180.00   0.0  0
 EZ2  CONST_09  CAJ  CAW  CAI  CAG    0.00   0.0  0
 EZ2  CONST_10  CAJ  CAH  CAV  CAG    0.00   0.0  0
 EZ2  CONST_11  NBC  CAW  CAJ  CAH  180.00   0.0  0
 EZ2  CONST_12  CAI  CAW  CAJ  CAH    0.00   0.0  0
 EZ2  CONST_13  CAI  CAG  CAV  CAH    0.00   0.0  0
 EZ2  CONST_18  CAL  CBA  CAZ  CAK    0.00   0.0  0
 EZ2  CONST_19  CAL  CAE  CAD  CAK    0.00   0.0  0
 EZ2  CONST_20  CAN  NAQ  CAF  CAM    0.00   0.0  0
 EZ2  CONST_21  NAQ  CAN  NBC  CAM    0.00   0.0  0
 EZ2  CONST_22  CAW  CAJ  CAH  CAV    0.00   0.0  0
 EZ2  CONST_23  CAW  CAI  CAG  CAV    0.00   0.0  0
 EZ2  CONST_24  NAQ  CAN  NBC  CAW  180.00   0.0  0
 EZ2  CONST_25  NBC  CAM  CAF  NAQ    0.00   0.0  0
 EZ2  CONST_26  NAR  CAX  NAT  CAY    0.00   0.0  0
 EZ2  CONST_27  NAT  CAX  NAR  CAZ    0.00   0.0  0
 EZ2  CONST_28  CBB  CAV  CAG  CAI  180.00   0.0  0
 EZ2  CONST_29  CBB  CAV  CAH  CAJ  180.00   0.0  0
 EZ2  CONST_30  CAY  NAT  CAX  CAP  180.00   0.0  0
 EZ2  CONST_31  CAZ  NAR  CAX  CAP  180.00   0.0  0
 EZ2  CONST_32  H12  CAL  CAE  CAD  180.00   0.0  0
 EZ2  CONST_33  H11  CAK  CAD  CAE  180.00   0.0  0
 EZ2  CONST_34  H14  CAN  NAQ  CAF  180.00   0.0  0
 EZ2  CONST_35  H8   CAH  CAV  CAG  180.00   0.0  0
 EZ2  CONST_36  H7   CAG  CAV  CAH  180.00   0.0  0
 EZ2  CONST_37  H10  CAJ  CAW  CAI  180.00   0.0  0
 EZ2  CONST_38  H9   CAI  CAW  CAJ  180.00   0.0  0
 EZ2  CONST_39  H5   CAE  CAD  CAK  180.00   0.0  0
 EZ2  CONST_40  H4   CAD  CAE  CAL  180.00   0.0  0
 EZ2  CONST_41  H6   CAF  NAQ  CAN  180.00   0.0  0
 EZ2  CONST_42  H13  CAM  NBC  CAN  180.00   0.0  0
 EZ2  CONST_43  H20  NAR  CAX  NAT  180.00   0.0  0
 EZ2  CONST_44  CBB  NAS  CAU  CAO  180.00   0.0  0
 EZ2  CONST_45  OAB  CAU  NAS  CBB    0.00   0.0  0
 EZ2  CONST_46  H21  NAS  CAU  CAO    0.00   0.0  0
 EZ2  Var_01    NAT  CAX  CAP  CAO  -19.77  30.0  3
 EZ2  Var_02    CAX  CAP  CAO  CAU  177.75  30.0  1
 EZ2  Var_03    OAB  CAU  CAO  CAP  -20.17  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
 EZ2  chir_01  CBB  NAS  CAV  CAA  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
 EZ2  plan-1  CAF  0.020
 EZ2  plan-1  CAM  0.020
 EZ2  plan-1  CAN  0.020
 EZ2  plan-1  CAW  0.020
 EZ2  plan-1  NAQ  0.020
 EZ2  plan-1  NBC  0.020
 EZ2  plan-1  H6   0.020
 EZ2  plan-1  H13  0.020
 EZ2  plan-1  H14  0.020
 EZ2  plan-2  CAG  0.020
 EZ2  plan-2  CAH  0.020
 EZ2  plan-2  CAI  0.020
 EZ2  plan-2  CAJ  0.020
 EZ2  plan-2  CAV  0.020
 EZ2  plan-2  CAW  0.020
 EZ2  plan-2  CBB  0.020
 EZ2  plan-2  NBC  0.020
 EZ2  plan-2  H7   0.020
 EZ2  plan-2  H8   0.020
 EZ2  plan-2  H9   0.020
 EZ2  plan-2  H10  0.020
 EZ2  plan-3  CAD  0.020
 EZ2  plan-3  CAE  0.020
 EZ2  plan-3  CAK  0.020
 EZ2  plan-3  CAL  0.020
 EZ2  plan-3  CAP  0.020
 EZ2  plan-3  CAX  0.020
 EZ2  plan-3  CAY  0.020
 EZ2  plan-3  CAZ  0.020
 EZ2  plan-3  CBA  0.020
 EZ2  plan-3  NAR  0.020
 EZ2  plan-3  NAT  0.020
 EZ2  plan-3  OAC  0.020
 EZ2  plan-3  H5   0.020
 EZ2  plan-3  H11  0.020
 EZ2  plan-3  H12  0.020
 EZ2  plan-3  H20  0.020
 EZ2  plan-3  H4   0.020
 EZ2  plan-4  CAO  0.020
 EZ2  plan-4  CAU  0.020
 EZ2  plan-4  CBB  0.020
 EZ2  plan-4  NAS  0.020
 EZ2  plan-4  OAB  0.020
 EZ2  plan-4  H21  0.020

