# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 12:28:50 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: methyl [(4S)-6-bromo-2-methyl-4-phenylquinazolin-3(4H)-yl]acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CN1[C@@H](c2ccccc2)c3cc(Br)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
 WP5  WP5  'methyl [(4S)-6-bromo-2-methyl-4-phenylquinazolin-3(4H)-yl]acetate'  ligand  40  23  .  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_WP5
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
 WP5  CAP   C   CH3   0  -0.427   5.5447   1.0587   1.1051
 WP5  OAO   O   O2    0  -0.448   4.4943   0.1743   1.4992
 WP5  C     C   C     0   0.612   3.7816  -0.3845   0.5369
 WP5  O     O   O     0  -0.428   3.9794  -0.2269  -0.6383
 WP5  CA    C   CH2   0  -0.465   2.7131  -1.3018   1.1117
 WP5  N     N   NR6   0  -0.453   1.5359  -1.3960   0.2893
 WP5  CAU   C   CR6   0   0.469   1.4236  -2.2750  -0.7377
 WP5  CAW   C   CH3   0  -0.775   2.5528  -3.2261  -0.9887
 WP5  NAT   N   N     0  -0.515   0.3751  -2.3937  -1.4839
 WP5  CAS   C   CR66  0   0.189  -0.7351  -1.6281  -1.1794
 WP5  CAR   C   CR16  0  -0.321  -1.9295  -1.8739  -1.8634
 WP5  CAQ   C   CR16  0  -0.231  -3.0813  -1.1666  -1.5714
 WP5  CAH   C   CR6   0  -0.126  -3.0445  -0.1977  -0.5755
 WP5  BRA   BR  BR    0  -0.055  -4.6122   0.7707  -0.1577
 WP5  CAI   C   CR16  0  -0.264  -1.8722   0.0714   0.1113
 WP5  CAJ   C   CR66  0   0.075  -0.7208  -0.6379  -0.1980
 WP5  CAK   C   CR16  0  -0.206   0.5718  -0.3120   0.4939
 WP5  CAE   C   CR6   0   0.141   1.1425   1.0227   0.0531
 WP5  CAF   C   CR16  0  -0.316   1.6514   1.9028   1.0000
 WP5  CAC   C   CR16  0  -0.236   2.2418   3.0993   0.6095
 WP5  CAB   C   CR16  0  -0.263   2.3214   3.4217  -0.7366
 WP5  CAA   C   CR16  0  -0.242   1.8021   2.5501  -1.6886
 WP5  CAD   C   CR16  0  -0.264   1.2163   1.3586  -1.2957
 WP5  HAP1  H   HCH3  0   0.253   5.9950   1.4166   2.0259
 WP5  HAP2  H   HCH3  0   0.242   6.2967   0.5443   0.5078
 WP5  HAP3  H   HCH3  0   0.241   5.1504   1.9038   0.5408
 WP5  HA1C  H   HCH2  0   0.325   3.1641  -2.2852   1.2592
 WP5  HA2C  H   HCH2  0   0.302   2.4191  -0.9619   2.1063
 WP5  HAK   H   HCR6  0   0.292   0.3889  -0.2504   1.5728
 WP5  HAW1  H   HCH3  0   0.266   2.6707  -3.9218  -0.1551
 WP5  HAW2  H   HCH3  0   0.272   2.3289  -3.8065  -1.8790
 WP5  HAW3  H   HCH3  0   0.263   3.5038  -2.7175  -1.1329
 WP5  HAR   H   HCR6  0   0.261  -1.9446  -2.6386  -2.6294
 WP5  HAQ   H   HCR6  0   0.276  -3.9937  -1.3752  -2.1139
 WP5  HAI   H   HCR6  0   0.275  -1.8409   0.8346   0.8796
 WP5  HAF   H   HCR6  0   0.259   1.5884   1.6512   2.0530
 WP5  HAD   H   HCR6  0   0.253   0.8170   0.6864  -2.0461
 WP5  HAC   H   HCR6  0   0.257   2.6351   3.7766   1.3567
 WP5  HAB   H   HCR6  0   0.258   2.7789   4.3523  -1.0467
 WP5  HAA   H   HCR6  0   0.256   1.8571   2.8029  -2.7396

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
 WP5  CAP  OAO   single    1.429  0.020  1.429
 WP5  OAO  C     single    1.321  0.020  1.321
 WP5  C    O     double    1.202  0.020  1.202
 WP5  C    CA    single    1.521  0.020  1.521
 WP5  CA   N     single    1.439  0.020  1.439
 WP5  N    CAU   single    1.356  0.020  1.356
 WP5  N    CAK   single    1.465  0.020  1.465
 WP5  CAU  CAW   single    1.498  0.020  1.498
 WP5  CAU  NAT   double    1.292  0.020  1.292
 WP5  NAT  CAS   single    1.383  0.020  1.383
 WP5  CAS  CAR   aromatic  1.398  0.020  1.398
 WP5  CAS  CAJ   aromatic  1.394  0.020  1.394
 WP5  CAR  CAQ   aromatic  1.383  0.020  1.383
 WP5  CAQ  CAH   aromatic  1.390  0.020  1.390
 WP5  CAH  BRA   single    1.889  0.020  1.889
 WP5  CAH  CAI   aromatic  1.385  0.020  1.385
 WP5  CAI  CAJ   aromatic  1.387  0.020  1.387
 WP5  CAJ  CAK   single    1.502  0.020  1.502
 WP5  CAK  CAE   single    1.517  0.020  1.517
 WP5  CAE  CAF   aromatic  1.389  0.020  1.389
 WP5  CAE  CAD   aromatic  1.392  0.020  1.392
 WP5  CAF  CAC   aromatic  1.390  0.020  1.390
 WP5  CAC  CAB   aromatic  1.386  0.020  1.386
 WP5  CAB  CAA   aromatic  1.391  0.020  1.391
 WP5  CAA  CAD   aromatic  1.385  0.020  1.385
 WP5  CAP  HAP1  single    0.970  0.020  1.090
 WP5  CAP  HAP2  single    0.970  0.020  1.090
 WP5  CAP  HAP3  single    0.970  0.020  1.090
 WP5  CA   HA1C  single    0.970  0.020  1.090
 WP5  CA   HA2C  single    0.970  0.020  1.090
 WP5  CAK  HAK   single    0.970  0.020  1.090
 WP5  CAW  HAW1  single    0.970  0.020  1.090
 WP5  CAW  HAW2  single    0.970  0.020  1.090
 WP5  CAW  HAW3  single    0.970  0.020  1.090
 WP5  CAR  HAR   single    0.930  0.020  1.080
 WP5  CAQ  HAQ   single    0.930  0.020  1.080
 WP5  CAI  HAI   single    0.930  0.020  1.080
 WP5  CAF  HAF   single    0.930  0.020  1.080
 WP5  CAD  HAD   single    0.930  0.020  1.080
 WP5  CAC  HAC   single    0.930  0.020  1.080
 WP5  CAB  HAB   single    0.930  0.020  1.080
 WP5  CAA  HAA   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
 WP5  HAP3  CAP  HAP2  109.39  3.000
 WP5  HAP3  CAP  HAP1  109.48  3.000
 WP5  HAP2  CAP  HAP1  109.53  3.000
 WP5  HAP3  CAP  OAO   110.91  3.000
 WP5  HAP2  CAP  OAO   111.50  3.000
 WP5  HAP1  CAP  OAO   105.97  3.000
 WP5  C     OAO  CAP   117.22  3.000
 WP5  CA    C    O     124.34  3.000
 WP5  CA    C    OAO   111.02  3.000
 WP5  O     C    OAO   124.59  3.000
 WP5  HA2C  CA   HA1C  105.58  3.000
 WP5  HA2C  CA   N     108.71  3.000
 WP5  HA1C  CA   N     110.86  3.000
 WP5  HA2C  CA   C     110.23  3.000
 WP5  HA1C  CA   C     107.70  3.000
 WP5  N     CA   C     113.46  3.000
 WP5  CAK   N    CAU   122.06  3.000
 WP5  CAK   N    CA    114.20  3.000
 WP5  CAU   N    CA    122.88  3.000
 WP5  NAT   CAU  CAW   117.17  3.000
 WP5  NAT   CAU  N     124.32  3.000
 WP5  CAW   CAU  N     118.43  3.000
 WP5  HAW3  CAW  HAW2  108.74  3.000
 WP5  HAW3  CAW  HAW1  107.74  3.000
 WP5  HAW2  CAW  HAW1  107.91  3.000
 WP5  HAW3  CAW  CAU   112.60  3.000
 WP5  HAW2  CAW  CAU   108.75  3.000
 WP5  HAW1  CAW  CAU   110.98  3.000
 WP5  CAS   NAT  CAU   118.26  3.000
 WP5  CAJ   CAS  CAR   118.55  3.000
 WP5  CAJ   CAS  NAT   122.69  3.000
 WP5  CAR   CAS  NAT   118.75  3.000
 WP5  HAR   CAR  CAQ   119.94  3.000
 WP5  HAR   CAR  CAS   118.83  3.000
 WP5  CAQ   CAR  CAS   121.22  3.000
 WP5  HAQ   CAQ  CAH   121.07  3.000
 WP5  HAQ   CAQ  CAR   119.87  3.000
 WP5  CAH   CAQ  CAR   119.06  3.000
 WP5  CAI   CAH  BRA   119.54  3.000
 WP5  CAI   CAH  CAQ   120.87  3.000
 WP5  BRA   CAH  CAQ   119.58  3.000
 WP5  HAI   CAI  CAJ   119.62  3.000
 WP5  HAI   CAI  CAH   120.86  3.000
 WP5  CAJ   CAI  CAH   119.51  3.000
 WP5  CAK   CAJ  CAI   120.04  3.000
 WP5  CAK   CAJ  CAS   119.16  3.000
 WP5  CAI   CAJ  CAS   120.77  3.000
 WP5  HAK   CAK  CAE   107.42  3.000
 WP5  HAK   CAK  CAJ   108.79  3.000
 WP5  CAE   CAK  CAJ   112.38  3.000
 WP5  HAK   CAK  N     106.79  3.000
 WP5  CAE   CAK  N     111.28  3.000
 WP5  CAJ   CAK  N     109.96  3.000
 WP5  CAD   CAE  CAF   119.22  3.000
 WP5  CAD   CAE  CAK   120.91  3.000
 WP5  CAF   CAE  CAK   119.81  3.000
 WP5  HAF   CAF  CAC   119.81  3.000
 WP5  HAF   CAF  CAE   119.57  3.000
 WP5  CAC   CAF  CAE   120.62  3.000
 WP5  HAC   CAC  CAB   120.25  3.000
 WP5  HAC   CAC  CAF   119.93  3.000
 WP5  CAB   CAC  CAF   119.82  3.000
 WP5  HAB   CAB  CAA   120.03  3.000
 WP5  HAB   CAB  CAC   120.16  3.000
 WP5  CAA   CAB  CAC   119.81  3.000
 WP5  HAA   CAA  CAD   119.86  3.000
 WP5  HAA   CAA  CAB   119.94  3.000
 WP5  CAD   CAA  CAB   120.19  3.000
 WP5  HAD   CAD  CAA   119.55  3.000
 WP5  HAD   CAD  CAE   120.12  3.000
 WP5  CAA   CAD  CAE   120.33  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
 WP5  CONST_01  CAH   CAQ  CAR  CAS    0.00   0.0  0
 WP5  CONST_02  CAH   CAI  CAJ  CAS    0.00   0.0  0
 WP5  CONST_03  CAI   CAJ  CAS  CAR    0.00   0.0  0
 WP5  CONST_04  CAI   CAH  CAQ  CAR    0.00   0.0  0
 WP5  CONST_05  CAJ   CAS  CAR  CAQ    0.00   0.0  0
 WP5  CONST_06  CAJ   CAI  CAH  CAQ    0.00   0.0  0
 WP5  CONST_07  CAB   CAC  CAF  CAE    0.00   0.0  0
 WP5  CONST_08  CAB   CAA  CAD  CAE    0.00   0.0  0
 WP5  CONST_09  CAA   CAD  CAE  CAF    0.00   0.0  0
 WP5  CONST_10  CAA   CAB  CAC  CAF    0.00   0.0  0
 WP5  CONST_11  CAD   CAE  CAF  CAC    0.00   0.0  0
 WP5  CONST_12  CAD   CAA  CAB  CAC    0.00   0.0  0
 WP5  CONST_13  CAC   CAF  CAE  CAK  180.00   0.0  0
 WP5  CONST_14  CAA   CAD  CAE  CAK  180.00   0.0  0
 WP5  CONST_15  CAS   NAT  CAU  N      0.00   0.0  0
 WP5  CONST_16  CAK   N    CAU  NAT    0.00   0.0  0
 WP5  CONST_17  BRA   CAH  CAQ  CAR  180.00   0.0  0
 WP5  CONST_18  CAJ   CAI  CAH  BRA  180.00   0.0  0
 WP5  CONST_19  NAT   CAU  N    CA   180.00   0.0  0
 WP5  CONST_20  CAK   N    CAU  CAW  180.00   0.0  0
 WP5  CONST_21  CAS   NAT  CAU  CAW  180.00   0.0  0
 WP5  CONST_22  HAR   CAR  CAS  NAT    0.00   0.0  0
 WP5  CONST_23  HAQ   CAQ  CAR  CAS  180.00   0.0  0
 WP5  CONST_24  HAI   CAI  CAJ  CAS  180.00   0.0  0
 WP5  CONST_25  HAF   CAF  CAE  CAK    0.00   0.0  0
 WP5  CONST_26  HAD   CAD  CAE  CAK    0.00   0.0  0
 WP5  CONST_27  HAC   CAC  CAF  CAE  180.00   0.0  0
 WP5  CONST_28  HAA   CAA  CAD  CAE  180.00   0.0  0
 WP5  CONST_29  HAB   CAB  CAC  CAF  180.00   0.0  0
 WP5  CONST_30  CAW   CAU  N    CA     0.00   0.0  0
 WP5  Var_01    CAU   N    CA   C     86.04  30.0  3
 WP5  Var_02    HAW1  CAW  CAU  N     65.20  30.0  3
 WP5  Var_03    N     CA   C    OAO  150.09  30.0  3
 WP5  Var_04    O     C    OAO  CAP    2.05  30.0  3
 WP5  Var_05    HAP1  CAP  OAO  C    179.35  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
 WP5  chir_01  CAK  N  CAJ  CAE  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
 WP5  plan-1  CAK  0.020
 WP5  plan-1  CAE  0.020
 WP5  plan-1  CAF  0.020
 WP5  plan-1  CAC  0.020
 WP5  plan-1  CAB  0.020
 WP5  plan-1  CAA  0.020
 WP5  plan-1  CAD  0.020
 WP5  plan-1  HAF  0.020
 WP5  plan-1  HAD  0.020
 WP5  plan-1  HAC  0.020
 WP5  plan-1  HAB  0.020
 WP5  plan-1  HAA  0.020
 WP5  plan-2  CA   0.020
 WP5  plan-2  N    0.020
 WP5  plan-2  CAU  0.020
 WP5  plan-2  CAW  0.020
 WP5  plan-2  NAT  0.020
 WP5  plan-2  CAS  0.020
 WP5  plan-2  CAR  0.020
 WP5  plan-2  CAQ  0.020
 WP5  plan-2  CAH  0.020
 WP5  plan-2  BRA  0.020
 WP5  plan-2  CAI  0.020
 WP5  plan-2  CAJ  0.020
 WP5  plan-2  CAK  0.020
 WP5  plan-2  HAR  0.020
 WP5  plan-2  HAQ  0.020
 WP5  plan-2  HAI  0.020
 WP5  plan-3  OAO  0.020
 WP5  plan-3  C    0.020
 WP5  plan-3  O    0.020
 WP5  plan-3  CA   0.020

