# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 17:26:35 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: ~{N}-(4-bromanyl-2-fluoranyl-phenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4
#
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
 ZD6  ZD6  ~{N}-(4-bromanyl-2-fluoranyl-phenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine  ligand  54  30  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZD6
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
 ZD6  CAK  C   CH2   0  -0.429   -7.6176   1.3509  -0.6758
 ZD6  CAM  C   CH2   0  -0.275   -9.0330   0.8043  -0.5775
 ZD6  NBD  N   NT    0  -0.407   -9.2731   0.1979   0.7176
 ZD6  CAB  C   CH3   0  -0.518  -10.6448  -0.2331   0.8529
 ZD6  CAN  C   CH2   0  -0.277   -8.3475  -0.8898   0.9701
 ZD6  CAL  C   CH2   0  -0.420   -6.9043  -0.4116   0.9277
 ZD6  CBC  C   CH1   0  -0.287   -6.5928   0.2496  -0.4125
 ZD6  CAO  C   CH2   0  -0.169   -5.1919   0.8219  -0.4778
 ZD6  OAT  O   O2    0  -0.455   -4.2620  -0.2395  -0.3037
 ZD6  CAY  C   CR6   0   0.349   -2.9598   0.0406  -0.2896
 ZD6  CAI  C   CR16  0  -0.468   -2.4133   1.2866  -0.4536
 ZD6  CAX  C   CR6   0   0.339   -2.1063  -1.0903  -0.0780
 ZD6  OAS  O   O2    0  -0.455   -2.7501  -2.2530   0.0798
 ZD6  CAA  C   CH3   0  -0.445   -1.9806  -3.4199   0.2973
 ZD6  CAJ  C   CR16  0  -0.476   -0.7486  -0.9215  -0.0458
 ZD6  C5   C   CR66  0  -0.009   -0.1771   0.3596  -0.2235
 ZD6  C4   C   CR66  0   0.247   -1.0147   1.4709  -0.4213
 ZD6  N3   N   N     0  -0.459   -0.5224   2.7264  -0.5798
 ZD6  C2   C   CR16  0   0.039    0.7737   2.8420  -0.5372
 ZD6  N1   N   N     0  -0.472    1.6743   1.8668  -0.3653
 ZD6  C6   C   CR6   0   0.528    1.2243   0.6404  -0.2148
 ZD6  NAR  N   NH1   0  -0.777    2.1130  -0.3764  -0.0568
 ZD6  CAW  C   CR6   0   0.210    3.5009  -0.2960   0.0080
 ZD6  CAF  C   CR16  0  -0.276    4.2131   0.7652   0.5643
 ZD6  CAE  C   CR16  0  -0.238    5.5985   0.7452   0.6217
 ZD6  CAU  C   CR6   0  -0.116    6.2939  -0.3493   0.1336
 ZD6  BR   BR  BR    0  -0.032    8.1757  -0.3807   0.2124
 ZD6  CAH  C   CR16  0  -0.372    5.6192  -1.4308  -0.4125
 ZD6  CAV  C   CR6   0   0.479    4.2445  -1.3753  -0.4673
 ZD6  FAC  F   F     0  -0.307    3.5809  -2.4143  -0.9975
 ZD6  H1   H   HCH2  0   0.236   -7.4672   1.7894  -1.6654
 ZD6  H2   H   HCH2  0   0.220   -7.4916   2.1540   0.0575
 ZD6  H3   H   HCH2  0   0.234   -9.7538   1.6129  -0.7225
 ZD6  H4   H   HCH2  0   0.183   -9.1995   0.0808  -1.3972
 ZD6  H6   H   HCH3  0   0.188  -10.9304  -1.0194   0.1355
 ZD6  H7   H   HCH3  0   0.231  -10.8182  -0.6237   1.8572
 ZD6  H8   H   HCH3  0   0.231  -11.3193   0.6114   0.7021
 ZD6  H9   H   HCH2  0   0.234   -8.5677  -1.3135   1.9532
 ZD6  H10  H   HCH2  0   0.183   -8.4793  -1.7071   0.2371
 ZD6  H11  H   HCH2  0   0.214   -6.7409   0.3122   1.7335
 ZD6  H12  H   HCH2  0   0.238   -6.2397  -1.2576   1.1111
 ZD6  H13  H   HCH1  0   0.231   -6.6951  -0.5015  -1.2063
 ZD6  H14  H   HCH2  0   0.239   -5.0252   1.3088  -1.4458
 ZD6  H15  H   HCH2  0   0.225   -5.0492   1.5773   0.3048
 ZD6  H16  H   HCR6  0   0.289   -3.0288   2.1621  -0.6078
 ZD6  H17  H   HCH3  0   0.234   -1.3930  -3.3518   1.2166
 ZD6  H18  H   HCH3  0   0.266   -2.6861  -4.2411   0.3908
 ZD6  H19  H   HCH3  0   0.233   -1.3082  -3.6244  -0.5398
 ZD6  H20  H   HCR6  0   0.282   -0.1183  -1.7829   0.1260
 ZD6  H21  H   HCR6  0   0.249    1.1843   3.8392  -0.6577
 ZD6  H22  H   HNH1  0   0.424    1.7419  -1.3107  -0.1061
 ZD6  H23  H   HCR6  0   0.292    3.6868   1.6193   0.9577
 ZD6  H24  H   HCR6  0   0.286    6.1173   1.5871   1.0583
 ZD6  H25  H   HCR6  0   0.305    6.1341  -2.2992  -0.8015

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
 ZD6  CAM  CAK  single    1.520  0.020  1.520
 ZD6  CAM  NBD  single    1.450  0.020  1.450
 ZD6  CAK  CBC  single    1.527  0.020  1.527
 ZD6  CAB  NBD  single    1.444  0.020  1.444
 ZD6  CBC  CAO  single    1.515  0.020  1.515
 ZD6  CBC  CAL  single    1.527  0.020  1.527
 ZD6  NBD  CAN  single    1.450  0.020  1.450
 ZD6  CAO  OAT  single    1.422  0.020  1.422
 ZD6  N3   C2   aromatic  1.302  0.020  1.302
 ZD6  N3   C4   aromatic  1.358  0.020  1.358
 ZD6  C2   N1   aromatic  1.339  0.020  1.339
 ZD6  CAI  C4   aromatic  1.411  0.020  1.411
 ZD6  CAI  CAY  aromatic  1.370  0.020  1.370
 ZD6  C4   C5   aromatic  1.406  0.020  1.406
 ZD6  OAT  CAY  single    1.332  0.020  1.332
 ZD6  CAY  CAX  aromatic  1.433  0.020  1.433
 ZD6  CAN  CAL  single    1.521  0.020  1.521
 ZD6  N1   C6   aromatic  1.315  0.020  1.315
 ZD6  C5   C6   aromatic  1.429  0.020  1.429
 ZD6  C5   CAJ  aromatic  1.414  0.020  1.414
 ZD6  C6   NAR  single    1.360  0.020  1.360
 ZD6  CAX  CAJ  aromatic  1.369  0.020  1.369
 ZD6  CAX  OAS  single    1.338  0.020  1.338
 ZD6  OAS  CAA  single    1.415  0.020  1.415
 ZD6  NAR  CAW  single    1.392  0.020  1.392
 ZD6  CAF  CAW  aromatic  1.394  0.020  1.394
 ZD6  CAF  CAE  aromatic  1.387  0.020  1.387
 ZD6  CAW  CAV  aromatic  1.394  0.020  1.394
 ZD6  CAE  CAU  aromatic  1.385  0.020  1.385
 ZD6  CAV  CAH  aromatic  1.377  0.020  1.377
 ZD6  CAV  FAC  single    1.342  0.020  1.342
 ZD6  CAU  CAH  aromatic  1.387  0.020  1.387
 ZD6  CAU  BR   single    1.884  0.020  1.884
 ZD6  CAK  H1   single    0.970  0.020  1.090
 ZD6  CAK  H2   single    0.970  0.020  1.090
 ZD6  CAM  H3   single    0.970  0.020  1.090
 ZD6  CAM  H4   single    0.970  0.020  1.090
 ZD6  CAB  H6   single    0.970  0.020  1.090
 ZD6  CAB  H7   single    0.970  0.020  1.090
 ZD6  CAB  H8   single    0.970  0.020  1.090
 ZD6  CAN  H9   single    0.970  0.020  1.090
 ZD6  CAN  H10  single    0.970  0.020  1.090
 ZD6  CAL  H11  single    0.970  0.020  1.090
 ZD6  CAL  H12  single    0.970  0.020  1.090
 ZD6  CBC  H13  single    0.970  0.020  1.090
 ZD6  CAO  H14  single    0.970  0.020  1.090
 ZD6  CAO  H15  single    0.970  0.020  1.090
 ZD6  CAI  H16  single    0.930  0.020  1.080
 ZD6  CAA  H17  single    0.970  0.020  1.090
 ZD6  CAA  H18  single    0.970  0.020  1.090
 ZD6  CAA  H19  single    0.970  0.020  1.090
 ZD6  CAJ  H20  single    0.930  0.020  1.080
 ZD6  C2   H21  single    0.930  0.020  1.080
 ZD6  NAR  H22  single    0.860  0.020  1.020
 ZD6  CAF  H23  single    0.930  0.020  1.080
 ZD6  CAE  H24  single    0.930  0.020  1.080
 ZD6  CAH  H25  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
 ZD6  H2   CAK  H1   107.24  3.000
 ZD6  H2   CAK  CBC  109.65  3.000
 ZD6  H1   CAK  CBC  110.68  3.000
 ZD6  H2   CAK  CAM  109.12  3.000
 ZD6  H1   CAK  CAM  109.33  3.000
 ZD6  CBC  CAK  CAM  110.75  3.000
 ZD6  H4   CAM  H3   106.64  3.000
 ZD6  H4   CAM  NBD  111.32  3.000
 ZD6  H3   CAM  NBD  108.59  3.000
 ZD6  H4   CAM  CAK  109.10  3.000
 ZD6  H3   CAM  CAK  109.84  3.000
 ZD6  NBD  CAM  CAK  111.24  3.000
 ZD6  CAN  NBD  CAB  111.47  3.000
 ZD6  CAN  NBD  CAM  111.31  3.000
 ZD6  CAB  NBD  CAM  111.45  3.000
 ZD6  H8   CAB  H7   107.82  3.000
 ZD6  H8   CAB  H6   107.58  3.000
 ZD6  H7   CAB  H6   107.61  3.000
 ZD6  H8   CAB  NBD  110.07  3.000
 ZD6  H7   CAB  NBD  110.11  3.000
 ZD6  H6   CAB  NBD  113.46  3.000
 ZD6  H10  CAN  H9   106.61  3.000
 ZD6  H10  CAN  CAL  109.08  3.000
 ZD6  H9   CAN  CAL  109.76  3.000
 ZD6  H10  CAN  NBD  111.28  3.000
 ZD6  H9   CAN  NBD  108.59  3.000
 ZD6  CAL  CAN  NBD  111.40  3.000
 ZD6  H12  CAL  H11  107.32  3.000
 ZD6  H12  CAL  CBC  111.04  3.000
 ZD6  H11  CAL  CBC  109.22  3.000
 ZD6  H12  CAL  CAN  109.24  3.000
 ZD6  H11  CAL  CAN  109.19  3.000
 ZD6  CBC  CAL  CAN  110.75  3.000
 ZD6  H13  CBC  CAO  108.28  3.000
 ZD6  H13  CBC  CAL  108.63  3.000
 ZD6  CAO  CBC  CAL  112.97  3.000
 ZD6  H13  CBC  CAK  107.83  3.000
 ZD6  CAL  CBC  CAK  109.07  3.000
 ZD6  CAO  CBC  CAK  109.92  3.000
 ZD6  H15  CAO  H14  107.71  3.000
 ZD6  H15  CAO  OAT  109.98  3.000
 ZD6  H14  CAO  OAT  109.89  3.000
 ZD6  H15  CAO  CBC  110.48  3.000
 ZD6  H14  CAO  CBC  110.27  3.000
 ZD6  OAT  CAO  CBC  108.52  3.000
 ZD6  CAY  OAT  CAO  118.92  3.000
 ZD6  CAX  CAY  CAI  119.86  3.000
 ZD6  CAX  CAY  OAT  114.71  3.000
 ZD6  CAI  CAY  OAT  125.44  3.000
 ZD6  H16  CAI  C4   117.50  3.000
 ZD6  H16  CAI  CAY  121.75  3.000
 ZD6  C4   CAI  CAY  120.75  3.000
 ZD6  CAJ  CAX  OAS  125.57  3.000
 ZD6  OAS  CAX  CAY  114.62  3.000
 ZD6  CAJ  CAX  CAY  119.81  3.000
 ZD6  CAA  OAS  CAX  118.23  3.000
 ZD6  H19  CAA  H18  108.90  3.000
 ZD6  H19  CAA  H17  108.96  3.000
 ZD6  H18  CAA  H17  108.89  3.000
 ZD6  H19  CAA  OAS  111.79  3.000
 ZD6  H18  CAA  OAS  106.47  3.000
 ZD6  H17  CAA  OAS  111.73  3.000
 ZD6  H20  CAJ  C5   120.41  3.000
 ZD6  H20  CAJ  CAX  118.94  3.000
 ZD6  C5   CAJ  CAX  120.65  3.000
 ZD6  C6   C5   C4   115.46  3.000
 ZD6  C6   C5   CAJ  124.99  3.000
 ZD6  C4   C5   CAJ  119.55  3.000
 ZD6  N3   C4   C5   122.10  3.000
 ZD6  C5   C4   CAI  119.38  3.000
 ZD6  N3   C4   CAI  118.52  3.000
 ZD6  C2   N3   C4   116.05  3.000
 ZD6  H21  C2   N1   115.41  3.000
 ZD6  H21  C2   N3   117.04  3.000
 ZD6  N1   C2   N3   127.55  3.000
 ZD6  C6   N1   C2   117.64  3.000
 ZD6  NAR  C6   N1   119.15  3.000
 ZD6  NAR  C6   C5   119.65  3.000
 ZD6  N1   C6   C5   121.20  3.000
 ZD6  H22  NAR  CAW  115.06  3.000
 ZD6  H22  NAR  C6   116.59  3.000
 ZD6  CAW  NAR  C6   127.88  3.000
 ZD6  CAV  CAW  CAF  116.94  3.000
 ZD6  CAV  CAW  NAR  118.11  3.000
 ZD6  CAF  CAW  NAR  124.90  3.000
 ZD6  H23  CAF  CAE  118.96  3.000
 ZD6  H23  CAF  CAW  119.98  3.000
 ZD6  CAE  CAF  CAW  121.06  3.000
 ZD6  H24  CAE  CAU  121.10  3.000
 ZD6  H24  CAE  CAF  119.01  3.000
 ZD6  CAU  CAE  CAF  119.89  3.000
 ZD6  CAH  CAU  BR   119.31  3.000
 ZD6  BR   CAU  CAE  119.99  3.000
 ZD6  CAH  CAU  CAE  120.70  3.000
 ZD6  H25  CAH  CAV  119.55  3.000
 ZD6  H25  CAH  CAU  122.41  3.000
 ZD6  CAV  CAH  CAU  118.03  3.000
 ZD6  FAC  CAV  CAH  118.57  3.000
 ZD6  FAC  CAV  CAW  118.06  3.000
 ZD6  CAH  CAV  CAW  123.37  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
 ZD6  CONST_01  N3   C4   CAI  CAY   180.00   0.0  0
 ZD6  CONST_02  C5   C4   CAI  CAY     0.00   0.0  0
 ZD6  CONST_03  C5   CAJ  CAX  CAY     0.00   0.0  0
 ZD6  CONST_04  C2   N3   C4   CAI   180.00   0.0  0
 ZD6  CONST_05  C6   C5   C4   CAI   180.00   0.0  0
 ZD6  CONST_06  CAJ  C5   C4   CAI     0.00   0.0  0
 ZD6  CONST_07  CAJ  CAX  CAY  CAI     0.00   0.0  0
 ZD6  CONST_08  C4   CAI  CAY  CAX     0.00   0.0  0
 ZD6  CONST_09  C4   C5   CAJ  CAX     0.00   0.0  0
 ZD6  CONST_10  C6   C5   CAJ  CAX   180.00   0.0  0
 ZD6  CONST_11  N3   C4   C5   CAJ   180.00   0.0  0
 ZD6  CONST_12  N1   C6   C5   CAJ   180.00   0.0  0
 ZD6  CONST_13  C2   N3   C4   C5      0.00   0.0  0
 ZD6  CONST_14  C2   N1   C6   C5      0.00   0.0  0
 ZD6  CONST_15  N1   C2   N3   C4      0.00   0.0  0
 ZD6  CONST_16  N1   C6   C5   C4      0.00   0.0  0
 ZD6  CONST_17  C6   N1   C2   N3      0.00   0.0  0
 ZD6  CONST_18  C6   C5   C4   N3      0.00   0.0  0
 ZD6  CONST_19  CAU  CAE  CAF  CAW     0.00   0.0  0
 ZD6  CONST_20  CAU  CAH  CAV  CAW     0.00   0.0  0
 ZD6  CONST_21  CAH  CAV  CAW  CAF     0.00   0.0  0
 ZD6  CONST_22  CAH  CAU  CAE  CAF     0.00   0.0  0
 ZD6  CONST_23  CAV  CAW  CAF  CAE     0.00   0.0  0
 ZD6  CONST_24  CAV  CAH  CAU  CAE     0.00   0.0  0
 ZD6  CONST_25  C4   CAI  CAY  OAT   180.00   0.0  0
 ZD6  CONST_26  CAJ  CAX  CAY  OAT   180.00   0.0  0
 ZD6  CONST_27  OAS  CAX  CAY  CAI   180.00   0.0  0
 ZD6  CONST_28  C5   CAJ  CAX  OAS   180.00   0.0  0
 ZD6  CONST_29  NAR  C6   C5   CAJ     0.00   0.0  0
 ZD6  CONST_30  NAR  C6   C5   C4    180.00   0.0  0
 ZD6  CONST_31  NAR  C6   N1   C2    180.00   0.0  0
 ZD6  CONST_32  CAE  CAF  CAW  NAR   180.00   0.0  0
 ZD6  CONST_33  CAH  CAV  CAW  NAR   180.00   0.0  0
 ZD6  CONST_34  FAC  CAV  CAW  CAF   180.00   0.0  0
 ZD6  CONST_35  BR   CAU  CAE  CAF   180.00   0.0  0
 ZD6  CONST_36  FAC  CAV  CAH  CAU   180.00   0.0  0
 ZD6  CONST_37  CAV  CAH  CAU  BR    180.00   0.0  0
 ZD6  CONST_38  H20  CAJ  CAX  CAY   180.00   0.0  0
 ZD6  CONST_39  H16  CAI  CAY  CAX   180.00   0.0  0
 ZD6  CONST_40  H21  C2   N3   C4    180.00   0.0  0
 ZD6  CONST_41  H24  CAE  CAF  CAW   180.00   0.0  0
 ZD6  CONST_42  H25  CAH  CAV  CAW   180.00   0.0  0
 ZD6  CONST_43  H23  CAF  CAE  CAU   180.00   0.0  0
 ZD6  Var_01    CAN  NBD  CAM  CAK   -59.18  30.0  1
 ZD6  Var_02    CAL  CAN  NBD  CAM    59.05  30.0  1
 ZD6  Var_03    CBC  CAK  CAM  NBD    57.15  30.0  1
 ZD6  Var_04    CBC  CAL  CAN  NBD   -56.80  30.0  1
 ZD6  Var_05    CAW  NAR  C6   C5   -178.39  30.0  2
 ZD6  Var_06    CAF  CAW  NAR  C6     33.41  30.0  2
 ZD6  Var_07    CAI  CAY  OAT  CAO    -1.18  30.0  2
 ZD6  Var_08    CAJ  CAX  OAS  CAA    -0.12  30.0  2
 ZD6  Var_09    H6   CAB  NBD  CAM    63.14  30.0  3
 ZD6  Var_10    H14  CAO  OAT  CAY    61.14  30.0  2
 ZD6  Var_11    H17  CAA  OAS  CAX    61.64  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
 ZD6  chir_01  CBC  CAK  CAO  CAL  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
 ZD6  plan-1  NAR  0.020
 ZD6  plan-1  CAW  0.020
 ZD6  plan-1  CAF  0.020
 ZD6  plan-1  CAE  0.020
 ZD6  plan-1  CAU  0.020
 ZD6  plan-1  BR   0.020
 ZD6  plan-1  CAH  0.020
 ZD6  plan-1  CAV  0.020
 ZD6  plan-1  FAC  0.020
 ZD6  plan-1  H23  0.020
 ZD6  plan-1  H24  0.020
 ZD6  plan-1  H25  0.020
 ZD6  plan-2  OAT  0.020
 ZD6  plan-2  CAY  0.020
 ZD6  plan-2  CAI  0.020
 ZD6  plan-2  CAX  0.020
 ZD6  plan-2  OAS  0.020
 ZD6  plan-2  CAJ  0.020
 ZD6  plan-2  C5   0.020
 ZD6  plan-2  C4   0.020
 ZD6  plan-2  N3   0.020
 ZD6  plan-2  C2   0.020
 ZD6  plan-2  N1   0.020
 ZD6  plan-2  C6   0.020
 ZD6  plan-2  NAR  0.020
 ZD6  plan-2  H16  0.020
 ZD6  plan-2  H20  0.020
 ZD6  plan-2  H21  0.020

