# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 15:41:16 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
#
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
 YUN  YUN  N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide  ligand  38  23  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YUN
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
 YUN  CAL  C   CR16  0  -0.283   2.7012   0.2737  -0.3302
 YUN  CAX  C   CR6   0  -0.095   3.8795   1.0046  -0.3882
 YUN  BR   BR  BR    0  -0.048   5.5163   0.0577  -0.4305
 YUN  CAH  C   CR16  0  -0.256   3.9042   2.3879  -0.4162
 YUN  CAF  C   CR16  0  -0.238   2.6860   3.0557  -0.3841
 YUN  CAI  C   CR16  0  -0.362   1.4945   2.3606  -0.3254
 YUN  CAY  C   CR6   0   0.386   1.4863   0.9616  -0.2966
 YUN  NAT  N   NH1   0  -0.786   0.2322   0.3587  -0.2294
 YUN  C6   C   CR6   0   0.547  -0.1299  -0.9453  -0.1793
 YUN  C5   C   CR66  0   0.008  -1.5268  -1.2844  -0.0670
 YUN  CAM  C   CR16  0  -0.413  -2.5712  -0.3428  -0.0031
 YUN  N1   N   N     0  -0.485   0.7881  -1.8822  -0.2301
 YUN  C2   C   CR16  0   0.051   0.3904  -3.1628  -0.1745
 YUN  N3   N   N     0  -0.450  -0.8251  -3.6079  -0.0700
 YUN  C4   C   CR66  0   0.217  -1.8016  -2.6638  -0.0123
 YUN  CAK  C   CR16  0  -0.296  -3.1439  -3.0744   0.1119
 YUN  CAJ  C   CR16  0  -0.334  -4.1495  -2.1548   0.1772
 YUN  CAZ  C   CR6   0   0.409  -3.8783  -0.7673   0.1192
 YUN  NAS  N   NH1   0  -0.752  -4.9827   0.0760   0.2005
 YUN  CAW  C   C     0   0.555  -5.0418   1.4340   0.0986
 YUN  OAC  O   O     0  -0.462  -4.0656   2.1350  -0.0899
 YUN  CAO  C   CH2   0  -0.587  -6.4439   1.9843   0.2413
 YUN  CAN  C   CH3   0  -0.658  -6.5105   3.4982   0.1674
 YUN  H1   H   HCR6  0   0.311   2.7145  -0.8032  -0.3113
 YUN  H2   H   HCR6  0   0.279   4.8323   2.9405  -0.4620
 YUN  H3   H   HCR6  0   0.274   2.6704   4.1370  -0.4046
 YUN  H4   H   HCR6  0   0.278   0.5591   2.9067  -0.2996
 YUN  H5   H   HNH1  0   0.433  -0.5228   1.0239  -0.2042
 YUN  H6   H   HCR6  0   0.278  -2.3753   0.7161  -0.0474
 YUN  H7   H   HCR6  0   0.254   1.1873  -3.8971  -0.2234
 YUN  H8   H   HCR6  0   0.271  -3.3613  -4.1334   0.1567
 YUN  H9   H   HCR6  0   0.284  -5.1751  -2.4910   0.2751
 YUN  H10  H   HNH1  0   0.421  -5.8640  -0.3913   0.3538
 YUN  H11  H   HCH2  0   0.276  -7.0685   1.5357  -0.5372
 YUN  H12  H   HCH2  0   0.273  -6.8585   1.6300   1.1898
 YUN  H13  H   HCH3  0   0.231  -5.9094   3.9660   0.9461
 YUN  H14  H   HCH3  0   0.231  -6.1658   3.8718  -0.7959
 YUN  H15  H   HCH3  0   0.237  -7.5402   3.8280   0.3009

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
 YUN  CAN  CAO  single    1.517  0.020  1.517
 YUN  CAO  CAW  single    1.513  0.020  1.513
 YUN  CAW  OAC  double    1.217  0.020  1.217
 YUN  CAW  NAS  single    1.363  0.020  1.363
 YUN  NAS  CAZ  single    1.392  0.020  1.392
 YUN  CAF  CAI  aromatic  1.381  0.020  1.381
 YUN  CAF  CAH  aromatic  1.390  0.020  1.390
 YUN  CAI  CAY  aromatic  1.399  0.020  1.399
 YUN  CAH  CAX  aromatic  1.384  0.020  1.384
 YUN  CAZ  CAM  aromatic  1.380  0.020  1.380
 YUN  CAZ  CAJ  aromatic  1.415  0.020  1.415
 YUN  CAM  C5   aromatic  1.408  0.020  1.408
 YUN  CAY  NAT  single    1.393  0.020  1.393
 YUN  CAY  CAL  aromatic  1.397  0.020  1.397
 YUN  NAT  C6   single    1.354  0.020  1.354
 YUN  CAX  CAL  aromatic  1.388  0.020  1.388
 YUN  CAX  BR   single    1.891  0.020  1.891
 YUN  CAJ  CAK  aromatic  1.364  0.020  1.364
 YUN  C5   C6   aromatic  1.442  0.020  1.442
 YUN  C5   C4   aromatic  1.408  0.020  1.408
 YUN  C6   N1   aromatic  1.313  0.020  1.313
 YUN  CAK  C4   aromatic  1.409  0.020  1.409
 YUN  C4   N3   aromatic  1.359  0.020  1.359
 YUN  N1   C2   aromatic  1.342  0.020  1.342
 YUN  N3   C2   aromatic  1.299  0.020  1.299
 YUN  CAL  H1   single    0.930  0.020  1.080
 YUN  CAH  H2   single    0.930  0.020  1.080
 YUN  CAF  H3   single    0.930  0.020  1.080
 YUN  CAI  H4   single    0.930  0.020  1.080
 YUN  NAT  H5   single    0.860  0.020  1.020
 YUN  CAM  H6   single    0.930  0.020  1.080
 YUN  C2   H7   single    0.930  0.020  1.080
 YUN  CAK  H8   single    0.930  0.020  1.080
 YUN  CAJ  H9   single    0.930  0.020  1.080
 YUN  NAS  H10  single    0.860  0.020  1.020
 YUN  CAO  H11  single    0.970  0.020  1.090
 YUN  CAO  H12  single    0.970  0.020  1.090
 YUN  CAN  H13  single    0.970  0.020  1.090
 YUN  CAN  H14  single    0.970  0.020  1.090
 YUN  CAN  H15  single    0.970  0.020  1.090

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
 YUN  H1   CAL  CAY  120.18  3.000
 YUN  H1   CAL  CAX  121.12  3.000
 YUN  CAY  CAL  CAX  118.70  3.000
 YUN  CAH  CAX  BR   118.98  3.000
 YUN  BR   CAX  CAL  118.16  3.000
 YUN  CAH  CAX  CAL  122.86  3.000
 YUN  H2   CAH  CAF  120.52  3.000
 YUN  H2   CAH  CAX  121.82  3.000
 YUN  CAF  CAH  CAX  117.66  3.000
 YUN  H3   CAF  CAI  119.45  3.000
 YUN  H3   CAF  CAH  119.52  3.000
 YUN  CAI  CAF  CAH  121.04  3.000
 YUN  H4   CAI  CAY  119.89  3.000
 YUN  H4   CAI  CAF  119.50  3.000
 YUN  CAY  CAI  CAF  120.62  3.000
 YUN  NAT  CAY  CAI  116.04  3.000
 YUN  NAT  CAY  CAL  124.83  3.000
 YUN  CAI  CAY  CAL  119.13  3.000
 YUN  H5   NAT  C6   115.78  3.000
 YUN  H5   NAT  CAY  112.99  3.000
 YUN  C6   NAT  CAY  131.23  3.000
 YUN  N1   C6   C5   120.84  3.000
 YUN  N1   C6   NAT  119.92  3.000
 YUN  C5   C6   NAT  119.23  3.000
 YUN  C4   C5   CAM  120.60  3.000
 YUN  C4   C5   C6   115.00  3.000
 YUN  CAM  C5   C6   124.40  3.000
 YUN  H6   CAM  CAZ  118.56  3.000
 YUN  H6   CAM  C5   121.37  3.000
 YUN  CAZ  CAM  C5   120.07  3.000
 YUN  C2   N1   C6   118.18  3.000
 YUN  H7   C2   N3   117.34  3.000
 YUN  H7   C2   N1   115.23  3.000
 YUN  N3   C2   N1   127.42  3.000
 YUN  C4   N3   C2   115.96  3.000
 YUN  CAK  C4   N3   119.05  3.000
 YUN  N3   C4   C5   122.60  3.000
 YUN  CAK  C4   C5   118.35  3.000
 YUN  H8   CAK  CAJ  120.64  3.000
 YUN  H8   CAK  C4   118.70  3.000
 YUN  CAJ  CAK  C4   120.66  3.000
 YUN  H9   CAJ  CAZ  119.29  3.000
 YUN  H9   CAJ  CAK  119.52  3.000
 YUN  CAZ  CAJ  CAK  121.18  3.000
 YUN  NAS  CAZ  CAJ  116.08  3.000
 YUN  CAJ  CAZ  CAM  119.14  3.000
 YUN  NAS  CAZ  CAM  124.78  3.000
 YUN  H10  NAS  CAW  115.77  3.000
 YUN  H10  NAS  CAZ  114.91  3.000
 YUN  CAW  NAS  CAZ  129.32  3.000
 YUN  CAO  CAW  OAC  123.28  3.000
 YUN  OAC  CAW  NAS  123.43  3.000
 YUN  CAO  CAW  NAS  113.30  3.000
 YUN  H12  CAO  H11  105.52  3.000
 YUN  H12  CAO  CAN  110.41  3.000
 YUN  H11  CAO  CAN  110.45  3.000
 YUN  H12  CAO  CAW  108.37  3.000
 YUN  H11  CAO  CAW  108.22  3.000
 YUN  CAN  CAO  CAW  113.52  3.000
 YUN  H15  CAN  H14  107.68  3.000
 YUN  H15  CAN  H13  107.70  3.000
 YUN  H14  CAN  H13  108.07  3.000
 YUN  H15  CAN  CAO  109.73  3.000
 YUN  H14  CAN  CAO  111.81  3.000
 YUN  H13  CAN  CAO  111.68  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
 YUN  CONST_01  CAF  CAI  CAY  CAL    0.00   0.0  0
 YUN  CONST_02  CAF  CAH  CAX  CAL    0.00   0.0  0
 YUN  CONST_03  CAI  CAF  CAH  CAX    0.00   0.0  0
 YUN  CONST_04  CAI  CAY  CAL  CAX    0.00   0.0  0
 YUN  CONST_05  CAY  CAI  CAF  CAH    0.00   0.0  0
 YUN  CONST_06  CAY  CAL  CAX  CAH    0.00   0.0  0
 YUN  CONST_07  CAZ  CAM  C5   C6   180.00   0.0  0
 YUN  CONST_08  CAK  C4   C5   C6   180.00   0.0  0
 YUN  CONST_09  N3   C4   C5   C6     0.00   0.0  0
 YUN  CONST_10  N3   C2   N1   C6     0.00   0.0  0
 YUN  CONST_11  CAJ  CAZ  CAM  C5     0.00   0.0  0
 YUN  CONST_12  C2   N1   C6   C5     0.00   0.0  0
 YUN  CONST_13  CAJ  CAK  C4   C5     0.00   0.0  0
 YUN  CONST_14  C2   N3   C4   C5     0.00   0.0  0
 YUN  CONST_15  CAK  CAJ  CAZ  CAM    0.00   0.0  0
 YUN  CONST_16  N1   C6   C5   CAM  180.00   0.0  0
 YUN  CONST_17  CAK  C4   C5   CAM    0.00   0.0  0
 YUN  CONST_18  N3   C4   C5   CAM  180.00   0.0  0
 YUN  CONST_19  C4   C5   C6   N1     0.00   0.0  0
 YUN  CONST_20  C4   N3   C2   N1     0.00   0.0  0
 YUN  CONST_21  CAK  C4   N3   C2   180.00   0.0  0
 YUN  CONST_22  CAJ  CAK  C4   N3   180.00   0.0  0
 YUN  CONST_23  CAZ  CAM  C5   C4     0.00   0.0  0
 YUN  CONST_24  CAZ  CAJ  CAK  C4     0.00   0.0  0
 YUN  CONST_25  NAT  CAY  CAL  CAX  180.00   0.0  0
 YUN  CONST_26  CAF  CAH  CAX  BR   180.00   0.0  0
 YUN  CONST_27  CAY  CAL  CAX  BR   180.00   0.0  0
 YUN  CONST_28  NAT  CAY  CAI  CAF  180.00   0.0  0
 YUN  CONST_29  CAM  C5   C6   NAT    0.00   0.0  0
 YUN  CONST_30  C4   C5   C6   NAT  180.00   0.0  0
 YUN  CONST_31  C2   N1   C6   NAT  180.00   0.0  0
 YUN  CONST_32  NAS  CAZ  CAM  C5   180.00   0.0  0
 YUN  CONST_33  NAS  CAZ  CAJ  CAK  180.00   0.0  0
 YUN  CONST_34  H4   CAI  CAY  CAL  180.00   0.0  0
 YUN  CONST_35  H2   CAH  CAX  CAL  180.00   0.0  0
 YUN  CONST_36  H3   CAF  CAH  CAX  180.00   0.0  0
 YUN  CONST_37  H1   CAL  CAX  CAH  180.00   0.0  0
 YUN  CONST_38  H6   CAM  C5   C6     0.00   0.0  0
 YUN  CONST_39  H7   C2   N1   C6   180.00   0.0  0
 YUN  CONST_40  H8   CAK  C4   C5   180.00   0.0  0
 YUN  CONST_41  H9   CAJ  CAZ  CAM  180.00   0.0  0
 YUN  CONST_42  CAW  NAS  CAZ  CAM    0.00   0.0  0
 YUN  CONST_43  CAW  NAS  CAZ  CAJ  180.00   0.0  0
 YUN  CONST_44  H10  NAS  CAZ  CAM  180.00   0.0  0
 YUN  CONST_45  CAO  CAW  NAS  CAZ  180.00   0.0  0
 YUN  CONST_46  OAC  CAW  NAS  CAZ    0.00   0.0  0
 YUN  Var_01    C6   NAT  CAY  CAL    0.15  30.0  2
 YUN  Var_02    C5   C6   NAT  CAY  177.89  30.0  2
 YUN  Var_03    CAN  CAO  CAW  NAS  178.39  30.0  2
 YUN  Var_04    H13  CAN  CAO  CAW  -59.28  30.0  3

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
 YUN  plan-1  CAL  0.020
 YUN  plan-1  CAX  0.020
 YUN  plan-1  BR   0.020
 YUN  plan-1  CAH  0.020
 YUN  plan-1  CAF  0.020
 YUN  plan-1  CAI  0.020
 YUN  plan-1  CAY  0.020
 YUN  plan-1  NAT  0.020
 YUN  plan-1  H1   0.020
 YUN  plan-1  H2   0.020
 YUN  plan-1  H3   0.020
 YUN  plan-1  H4   0.020
 YUN  plan-2  NAT  0.020
 YUN  plan-2  C6   0.020
 YUN  plan-2  C5   0.020
 YUN  plan-2  CAM  0.020
 YUN  plan-2  N1   0.020
 YUN  plan-2  C2   0.020
 YUN  plan-2  N3   0.020
 YUN  plan-2  C4   0.020
 YUN  plan-2  CAK  0.020
 YUN  plan-2  CAJ  0.020
 YUN  plan-2  CAZ  0.020
 YUN  plan-2  NAS  0.020
 YUN  plan-2  H6   0.020
 YUN  plan-2  H7   0.020
 YUN  plan-2  H8   0.020
 YUN  plan-2  H9   0.020
 YUN  plan-3  CAZ  0.020
 YUN  plan-3  NAS  0.020
 YUN  plan-3  CAW  0.020
 YUN  plan-3  OAC  0.020
 YUN  plan-3  CAO  0.020
 YUN  plan-3  H10  0.020

