# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 12:31:48 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 3-[(4S)-6-chloro-2-methyl-4-(4-methylphenyl)quinazolin-3(4H)-yl]-N,N-dimethylpropan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCN1[C@@H](c2ccc(C)cc2)c3cc(Cl)ccc3N=C1C
#
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
 WPF  WPF  3-[(4S)-6-chloro-2-methyl-4-(4-methylphenyl)quinazolin-3(4H)-yl]-N,N-dimethylpropan-1-amine  ligand  51  25  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WPF
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
 WPF  CAR   C   CH3   0  -0.520   6.3830   1.3675   1.4927
 WPF  NAQ   N   NT    0  -0.406   5.3697   0.4757   0.9706
 WPF  CAY   C   CH3   0  -0.526   5.2060  -0.6740   1.8350
 WPF  CAP   C   CH2   0  -0.258   4.1255   1.1883   0.7508
 WPF  CAO   C   CH2   0  -0.454   3.0882   0.3840  -0.0195
 WPF  CAN   C   CH2   0  -0.314   1.8845   1.2493  -0.3741
 WPF  NAM   N   NR6   0  -0.453   0.8014   0.4783  -0.9607
 WPF  CAW   C   CR6   0   0.455   0.6926   0.2434  -2.2860
 WPF  CAX   C   CH3   0  -0.771   1.6117   0.9818  -3.2111
 WPF  NAV   N   N     0  -0.523  -0.1507  -0.5812  -2.8227
 WPF  CAU   C   CR66  0   0.186  -0.9208  -1.3590  -1.9776
 WPF  CAT   C   CR16  0  -0.330  -1.6844  -2.3967  -2.5216
 WPF  CAS   C   CR16  0  -0.218  -2.4359  -3.2322  -1.7155
 WPF  CAI   C   CR6   0  -0.054  -2.4248  -3.0350  -0.3411
 WPF  CL1   CL  CL    0  -0.139  -3.3596  -4.0795   0.6829
 WPF  CAJ   C   CR16  0  -0.255  -1.6840  -2.0110   0.2236
 WPF  CAK   C   CR66  0   0.097  -0.9434  -1.1718  -0.5949
 WPF  CAL   C   CR16  0  -0.263  -0.1890  -0.0111  -0.0073
 WPF  CAF   C   CR6   0   0.179  -1.1214   1.1044   0.4245
 WPF  CAG   C   CR16  0  -0.308  -1.1736   1.5092   1.7509
 WPF  CAD   C   CR16  0  -0.288  -2.0269   2.5314   2.1504
 WPF  CAC   C   CR6   0   0.086  -2.8454   3.1785   1.2312
 WPF  CAA   C   CH3   0  -0.720  -3.7462   4.3045   1.6471
 WPF  CAB   C   CR16  0  -0.279  -2.7881   2.7660  -0.1017
 WPF  CAE   C   CR16  0  -0.286  -1.9409   1.7468  -0.5013
 WPF  HAR1  H   HCH3  0   0.232   7.3302   0.8364   1.5974
 WPF  HAR2  H   HCH3  0   0.232   6.5402   2.2003   0.8058
 WPF  HAR3  H   HCH3  0   0.190   6.1271   1.7903   2.4776
 WPF  HAY1  H   HCH3  0   0.190   4.7993  -0.4147   2.8257
 WPF  HAY2  H   HCH3  0   0.236   4.5440  -1.4136   1.3855
 WPF  HAY3  H   HCH3  0   0.234   6.1716  -1.1573   1.9898
 WPF  HAP1  H   HCH2  0   0.189   3.6815   1.5331   1.7027
 WPF  HAP2  H   HCH2  0   0.230   4.3596   2.0927   0.1805
 WPF  HAO1  H   HCH2  0   0.232   3.5402  -0.0138  -0.9321
 WPF  HAO2  H   HCH2  0   0.239   2.7478  -0.4746   0.5655
 WPF  HAN1  H   HCH2  0   0.260   1.4962   1.7384   0.5227
 WPF  HAN2  H   HCH2  0   0.271   2.1799   2.0606  -1.0386
 WPF  HAL   H   HCR6  0   0.288   0.3482  -0.3595   0.8817
 WPF  HAX1  H   HCH3  0   0.262   2.6597   0.7503  -3.0163
 WPF  HAX2  H   HCH3  0   0.271   1.3857   0.6934  -4.2334
 WPF  HAX3  H   HCH3  0   0.263   1.4935   2.0623  -3.1190
 WPF  HAT   H   HCR6  0   0.258  -1.6731  -2.5477  -3.5937
 WPF  HAS   H   HCR6  0   0.275  -3.0186  -4.0322  -2.1521
 WPF  HAJ   H   HCR6  0   0.272  -1.6912  -1.8564   1.2960
 WPF  HAG   H   HCR6  0   0.254  -0.5408   1.0219   2.4842
 WPF  HAE   H   HCR6  0   0.254  -1.9292   1.4494  -1.5439
 WPF  HAD   H   HCR6  0   0.248  -2.0506   2.8280   3.1925
 WPF  HAA1  H   HCH3  0   0.249  -3.2646   5.2706   1.4812
 WPF  HAA2  H   HCH3  0   0.244  -4.6737   4.3056   1.0746
 WPF  HAA3  H   HCH3  0   0.244  -4.0006   4.2455   2.7048
 WPF  HAB   H   HCR6  0   0.248  -3.4213   3.2496  -0.8363

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
 WPF  CAR  NAQ   single    1.447  0.020  1.447
 WPF  NAQ  CAY   single    1.448  0.020  1.448
 WPF  NAQ  CAP   single    1.451  0.020  1.451
 WPF  CAP  CAO   single    1.522  0.020  1.522
 WPF  CAO  CAN   single    1.524  0.020  1.524
 WPF  CAN  NAM   single    1.453  0.020  1.453
 WPF  NAM  CAW   single    1.350  0.020  1.350
 WPF  NAM  CAL   single    1.459  0.020  1.459
 WPF  CAW  CAX   single    1.499  0.020  1.499
 WPF  CAW  NAV   double    1.296  0.020  1.296
 WPF  NAV  CAU   single    1.383  0.020  1.383
 WPF  CAU  CAT   aromatic  1.399  0.020  1.399
 WPF  CAU  CAK   aromatic  1.396  0.020  1.396
 WPF  CAT  CAS   aromatic  1.383  0.020  1.383
 WPF  CAS  CAI   aromatic  1.389  0.020  1.389
 WPF  CAI  CL1   single    1.736  0.020  1.736
 WPF  CAI  CAJ   aromatic  1.384  0.020  1.384
 WPF  CAJ  CAK   aromatic  1.387  0.020  1.387
 WPF  CAK  CAL   single    1.504  0.020  1.504
 WPF  CAL  CAF   single    1.517  0.020  1.517
 WPF  CAF  CAG   aromatic  1.388  0.020  1.388
 WPF  CAF  CAE   aromatic  1.393  0.020  1.393
 WPF  CAG  CAD   aromatic  1.390  0.020  1.390
 WPF  CAD  CAC   aromatic  1.391  0.020  1.391
 WPF  CAC  CAA   single    1.501  0.020  1.501
 WPF  CAC  CAB   aromatic  1.396  0.020  1.396
 WPF  CAB  CAE   aromatic  1.384  0.020  1.384
 WPF  CAR  HAR1  single    0.970  0.020  1.090
 WPF  CAR  HAR2  single    0.970  0.020  1.090
 WPF  CAR  HAR3  single    0.970  0.020  1.090
 WPF  CAY  HAY1  single    0.970  0.020  1.090
 WPF  CAY  HAY2  single    0.970  0.020  1.090
 WPF  CAY  HAY3  single    0.970  0.020  1.090
 WPF  CAP  HAP1  single    0.970  0.020  1.090
 WPF  CAP  HAP2  single    0.970  0.020  1.090
 WPF  CAO  HAO1  single    0.970  0.020  1.090
 WPF  CAO  HAO2  single    0.970  0.020  1.090
 WPF  CAN  HAN1  single    0.970  0.020  1.090
 WPF  CAN  HAN2  single    0.970  0.020  1.090
 WPF  CAL  HAL   single    0.970  0.020  1.090
 WPF  CAX  HAX1  single    0.970  0.020  1.090
 WPF  CAX  HAX2  single    0.970  0.020  1.090
 WPF  CAX  HAX3  single    0.970  0.020  1.090
 WPF  CAT  HAT   single    0.930  0.020  1.080
 WPF  CAS  HAS   single    0.930  0.020  1.080
 WPF  CAJ  HAJ   single    0.930  0.020  1.080
 WPF  CAG  HAG   single    0.930  0.020  1.080
 WPF  CAE  HAE   single    0.930  0.020  1.080
 WPF  CAD  HAD   single    0.930  0.020  1.080
 WPF  CAA  HAA1  single    0.970  0.020  1.090
 WPF  CAA  HAA2  single    0.970  0.020  1.090
 WPF  CAA  HAA3  single    0.970  0.020  1.090
 WPF  CAB  HAB   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
 WPF  HAR3  CAR  HAR2  107.66  3.000
 WPF  HAR3  CAR  HAR1  107.62  3.000
 WPF  HAR2  CAR  HAR1  107.88  3.000
 WPF  HAR3  CAR  NAQ   113.35  3.000
 WPF  HAR2  CAR  NAQ   110.13  3.000
 WPF  HAR1  CAR  NAQ   110.03  3.000
 WPF  CAP   NAQ  CAY   112.56  3.000
 WPF  CAP   NAQ  CAR   110.64  3.000
 WPF  CAY   NAQ  CAR   110.68  3.000
 WPF  HAY3  CAY  HAY2  107.19  3.000
 WPF  HAY3  CAY  HAY1  107.67  3.000
 WPF  HAY2  CAY  HAY1  107.84  3.000
 WPF  HAY3  CAY  NAQ   109.67  3.000
 WPF  HAY2  CAY  NAQ   111.19  3.000
 WPF  HAY1  CAY  NAQ   113.06  3.000
 WPF  HAP2  CAP  HAP1  106.07  3.000
 WPF  HAP2  CAP  CAO   108.59  3.000
 WPF  HAP1  CAP  CAO   109.08  3.000
 WPF  HAP2  CAP  NAQ   107.54  3.000
 WPF  HAP1  CAP  NAQ   111.55  3.000
 WPF  CAO   CAP  NAQ   113.69  3.000
 WPF  HAO2  CAO  HAO1  106.84  3.000
 WPF  HAO2  CAO  CAN   108.93  3.000
 WPF  HAO1  CAO  CAN   109.81  3.000
 WPF  HAO2  CAO  CAP   110.87  3.000
 WPF  HAO1  CAO  CAP   109.45  3.000
 WPF  CAN   CAO  CAP   110.85  3.000
 WPF  HAN2  CAN  HAN1  105.29  3.000
 WPF  HAN2  CAN  NAM   110.55  3.000
 WPF  HAN1  CAN  NAM   107.69  3.000
 WPF  HAN2  CAN  CAO   110.51  3.000
 WPF  HAN1  CAN  CAO   110.11  3.000
 WPF  NAM   CAN  CAO   112.41  3.000
 WPF  CAL   NAM  CAW   121.89  3.000
 WPF  CAL   NAM  CAN   114.84  3.000
 WPF  CAW   NAM  CAN   123.27  3.000
 WPF  NAV   CAW  CAX   117.19  3.000
 WPF  NAV   CAW  NAM   124.72  3.000
 WPF  CAX   CAW  NAM   118.08  3.000
 WPF  HAX3  CAX  HAX2  108.66  3.000
 WPF  HAX3  CAX  HAX1  107.41  3.000
 WPF  HAX2  CAX  HAX1  108.16  3.000
 WPF  HAX3  CAX  CAW   111.68  3.000
 WPF  HAX2  CAX  CAW   108.83  3.000
 WPF  HAX1  CAX  CAW   111.99  3.000
 WPF  CAU   NAV  CAW   117.85  3.000
 WPF  CAK   CAU  CAT   118.43  3.000
 WPF  CAK   CAU  NAV   122.62  3.000
 WPF  CAT   CAU  NAV   118.93  3.000
 WPF  HAT   CAT  CAS   119.90  3.000
 WPF  HAT   CAT  CAU   118.88  3.000
 WPF  CAS   CAT  CAU   121.21  3.000
 WPF  HAS   CAS  CAI   120.59  3.000
 WPF  HAS   CAS  CAT   120.28  3.000
 WPF  CAI   CAS  CAT   119.13  3.000
 WPF  CAJ   CAI  CL1   119.51  3.000
 WPF  CAJ   CAI  CAS   120.87  3.000
 WPF  CL1   CAI  CAS   119.61  3.000
 WPF  HAJ   CAJ  CAK   120.10  3.000
 WPF  HAJ   CAJ  CAI   120.38  3.000
 WPF  CAK   CAJ  CAI   119.52  3.000
 WPF  CAL   CAK  CAJ   120.29  3.000
 WPF  CAL   CAK  CAU   118.85  3.000
 WPF  CAJ   CAK  CAU   120.82  3.000
 WPF  HAL   CAL  CAF   107.72  3.000
 WPF  HAL   CAL  CAK   108.52  3.000
 WPF  CAF   CAL  CAK   111.75  3.000
 WPF  HAL   CAL  NAM   107.70  3.000
 WPF  CAF   CAL  NAM   110.89  3.000
 WPF  CAK   CAL  NAM   110.13  3.000
 WPF  CAE   CAF  CAG   118.59  3.000
 WPF  CAE   CAF  CAL   120.77  3.000
 WPF  CAG   CAF  CAL   120.65  3.000
 WPF  HAG   CAG  CAD   119.62  3.000
 WPF  HAG   CAG  CAF   119.57  3.000
 WPF  CAD   CAG  CAF   120.81  3.000
 WPF  HAD   CAD  CAC   119.69  3.000
 WPF  HAD   CAD  CAG   119.41  3.000
 WPF  CAC   CAD  CAG   120.90  3.000
 WPF  CAB   CAC  CAA   120.71  3.000
 WPF  CAB   CAC  CAD   117.99  3.000
 WPF  CAA   CAC  CAD   121.28  3.000
 WPF  HAA3  CAA  HAA2  108.14  3.000
 WPF  HAA3  CAA  HAA1  107.36  3.000
 WPF  HAA2  CAA  HAA1  107.13  3.000
 WPF  HAA3  CAA  CAC   111.63  3.000
 WPF  HAA2  CAA  CAC   111.47  3.000
 WPF  HAA1  CAA  CAC   110.91  3.000
 WPF  HAB   CAB  CAE   119.37  3.000
 WPF  HAB   CAB  CAC   119.42  3.000
 WPF  CAE   CAB  CAC   121.21  3.000
 WPF  HAE   CAE  CAB   119.09  3.000
 WPF  HAE   CAE  CAF   120.40  3.000
 WPF  CAB   CAE  CAF   120.50  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
 WPF  CONST_01  CAI   CAS  CAT  CAU     0.00   0.0  0
 WPF  CONST_02  CAI   CAJ  CAK  CAU     0.00   0.0  0
 WPF  CONST_03  CAJ   CAK  CAU  CAT     0.00   0.0  0
 WPF  CONST_04  CAJ   CAI  CAS  CAT     0.00   0.0  0
 WPF  CONST_05  CAK   CAU  CAT  CAS     0.00   0.0  0
 WPF  CONST_06  CAK   CAJ  CAI  CAS     0.00   0.0  0
 WPF  CONST_07  CAC   CAD  CAG  CAF     0.00   0.0  0
 WPF  CONST_08  CAC   CAB  CAE  CAF     0.00   0.0  0
 WPF  CONST_09  CAB   CAE  CAF  CAG     0.00   0.0  0
 WPF  CONST_10  CAB   CAC  CAD  CAG     0.00   0.0  0
 WPF  CONST_11  CAE   CAF  CAG  CAD     0.00   0.0  0
 WPF  CONST_12  CAE   CAB  CAC  CAD     0.00   0.0  0
 WPF  CONST_13  CAD   CAG  CAF  CAL   180.00   0.0  0
 WPF  CONST_14  CAB   CAE  CAF  CAL   180.00   0.0  0
 WPF  CONST_15  CAU   NAV  CAW  NAM     0.00   0.0  0
 WPF  CONST_16  CAL   NAM  CAW  NAV     0.00   0.0  0
 WPF  CONST_17  CL1   CAI  CAS  CAT   180.00   0.0  0
 WPF  CONST_18  CAK   CAJ  CAI  CL1   180.00   0.0  0
 WPF  CONST_19  CAA   CAC  CAD  CAG   180.00   0.0  0
 WPF  CONST_20  CAE   CAB  CAC  CAA   180.00   0.0  0
 WPF  CONST_21  NAV   CAW  NAM  CAN   180.00   0.0  0
 WPF  CONST_22  CAL   NAM  CAW  CAX   180.00   0.0  0
 WPF  CONST_23  CAU   NAV  CAW  CAX   180.00   0.0  0
 WPF  CONST_24  HAT   CAT  CAU  NAV     0.00   0.0  0
 WPF  CONST_25  HAS   CAS  CAT  CAU   180.00   0.0  0
 WPF  CONST_26  HAJ   CAJ  CAK  CAU   180.00   0.0  0
 WPF  CONST_27  HAG   CAG  CAF  CAL     0.00   0.0  0
 WPF  CONST_28  HAE   CAE  CAF  CAL     0.00   0.0  0
 WPF  CONST_29  HAD   CAD  CAG  CAF   180.00   0.0  0
 WPF  CONST_30  HAB   CAB  CAE  CAF   180.00   0.0  0
 WPF  CONST_31  CAX   CAW  NAM  CAN     0.00   0.0  0
 WPF  Var_01    CAW   NAM  CAN  CAO   -88.82  30.0  3
 WPF  Var_02    HAX1  CAX  CAW  NAM    61.36  30.0  3
 WPF  Var_03    HAA1  CAA  CAC  CAD    94.83  30.0  2
 WPF  Var_04    NAM   CAN  CAO  CAP  -172.75  30.0  3
 WPF  Var_05    CAO   CAP  NAQ  CAR   169.94  30.0  3
 WPF  Var_06    CAN   CAO  CAP  NAQ  -172.51  30.0  3
 WPF  Var_07    HAY1  CAY  NAQ  CAR    66.07  30.0  3
 WPF  Var_08    HAR1  CAR  NAQ  CAY    57.93  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
 WPF  chir_01  CAL  NAM  CAK  CAF  positiv

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
 WPF  plan-1  CAL  0.020
 WPF  plan-1  CAF  0.020
 WPF  plan-1  CAG  0.020
 WPF  plan-1  CAD  0.020
 WPF  plan-1  CAC  0.020
 WPF  plan-1  CAA  0.020
 WPF  plan-1  CAB  0.020
 WPF  plan-1  CAE  0.020
 WPF  plan-1  HAG  0.020
 WPF  plan-1  HAE  0.020
 WPF  plan-1  HAD  0.020
 WPF  plan-1  HAB  0.020
 WPF  plan-2  CAN  0.020
 WPF  plan-2  NAM  0.020
 WPF  plan-2  CAW  0.020
 WPF  plan-2  CAX  0.020
 WPF  plan-2  NAV  0.020
 WPF  plan-2  CAU  0.020
 WPF  plan-2  CAT  0.020
 WPF  plan-2  CAS  0.020
 WPF  plan-2  CAI  0.020
 WPF  plan-2  CL1  0.020
 WPF  plan-2  CAJ  0.020
 WPF  plan-2  CAK  0.020
 WPF  plan-2  CAL  0.020
 WPF  plan-2  HAT  0.020
 WPF  plan-2  HAS  0.020
 WPF  plan-2  HAJ  0.020

