# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 05:50:12 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C\C=C\C(=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
 SR2  SR2  (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide  ligand  47  27  .  2022-07-22  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_SR2
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
 SR2  C4    C   CR16  0  -0.282    4.1544   0.7773   0.4194
 SR2  C3    C   CR6   0  -0.096    5.2270   1.6555   0.4826
 SR2  BRR1  BR  BR    0  -0.047    6.9624   0.9320   0.6852
 SR2  C22   C   CR16  0  -0.255    5.0773   3.0290   0.4043
 SR2  C21   C   CR16  0  -0.238    3.7898   3.5316   0.2604
 SR2  C20   C   CR16  0  -0.361    2.6994   2.6870   0.1952
 SR2  C5    C   CR6   0   0.384    2.8680   1.2998   0.2721
 SR2  N1    N   NH1   0  -0.785    1.7039   0.5363   0.2018
 SR2  C6    C   CR6   0   0.554    1.5201  -0.8046   0.1836
 SR2  C7    C   CR66  0  -0.000    0.1812  -1.3348   0.1039
 SR2  C8    C   CR16  0  -0.440   -0.9913  -0.5653   0.0632
 SR2  N3    N   N     0  -0.487    2.5559  -1.6087   0.2365
 SR2  C19   C   CR16  0   0.053    2.3350  -2.9327   0.2061
 SR2  N2    N   N     0  -0.450    1.1907  -3.5414   0.1304
 SR2  C18   C   CR66  0   0.225    0.0929  -2.7406   0.0793
 SR2  C17   C   CR16  0  -0.302   -1.1816  -3.3310  -0.0047
 SR2  C13   C   CR16  0  -0.294   -2.3195  -2.5726  -0.0523
 SR2  C9    C   CR6   0   0.417   -2.2331  -1.1630  -0.0093
 SR2  N11   N   NH1   0  -0.771   -3.3501  -0.3301  -0.0751
 SR2  C10   C   C     0   0.558   -4.6443  -0.6220   0.2356
 SR2  O61   O   O     0  -0.469   -5.0220  -1.7263   0.5891
 SR2  C11   C   C1    0  -0.406   -5.5496   0.5418   0.0990
 SR2  C51   C   C1    0  -0.154   -6.8504   0.4401   0.3622
 SR2  C61   C   CH2   0  -0.329   -7.8069   1.5852   0.2784
 SR2  N63   N   NT    0  -0.406   -8.9538   1.2987  -0.5696
 SR2  C65   C   CH3   0  -0.531   -9.8490   0.3249   0.0199
 SR2  C67   C   CH3   0  -0.522   -9.6659   2.5191  -0.8864
 SR2  H4    H   HCR6  0   0.312    4.3012  -0.2880   0.4818
 SR2  H22   H   HCR6  0   0.280    5.9256   3.6971   0.4519
 SR2  H21   H   HCR6  0   0.274    3.6393   4.6010   0.2001
 SR2  H20   H   HCR6  0   0.279    1.7059   3.1035   0.0832
 SR2  HN1   H   HNH1  0   0.435    0.8713   1.0976   0.1306
 SR2  H8    H   HCR6  0   0.272   -0.9547   0.5169   0.0929
 SR2  H19   H   HCR6  0   0.255    3.2254  -3.5509   0.2509
 SR2  H17   H   HCR6  0   0.270   -1.2475  -4.4105  -0.0379
 SR2  H13   H   HCR6  0   0.289   -3.2765  -3.0611  -0.1325
 SR2  HN11  H   HNH1  0   0.421   -3.1509   0.6362  -0.2851
 SR2  H111  H   H     0   0.271   -5.1271   1.4879  -0.2238
 SR2  H511  H   H     0   0.269   -7.2411  -0.5201   0.6832
 SR2  H611  H   HCH2  0   0.218   -8.1202   1.8536   1.3039
 SR2  H612  H   HCH2  0   0.252   -7.2881   2.4574  -0.1257
 SR2  H651  H   HCH3  0   0.195  -10.2523   0.6448   0.9941
 SR2  H652  H   HCH3  0   0.239  -10.6936   0.1539  -0.6482
 SR2  H653  H   HCH3  0   0.239   -9.3515  -0.6344   0.1635
 SR2  H671  H   HCH3  0   0.194  -10.0844   3.0221  -0.0007
 SR2  H672  H   HCH3  0   0.235   -9.0013   3.2235  -1.3886
 SR2  H673  H   HCH3  0   0.236  -10.4922   2.2998  -1.5636

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
 SR2  C67   N63   single    1.448  0.020  1.448
 SR2  N63   C65   single    1.448  0.020  1.448
 SR2  N63   C61   single    1.455  0.020  1.455
 SR2  C61   C51   single    1.494  0.020  1.494
 SR2  C51   C11   double    1.331  0.020  1.331
 SR2  C11   C10   single    1.481  0.020  1.481
 SR2  C10   N11   single    1.363  0.020  1.363
 SR2  C10   O61   double    1.220  0.020  1.220
 SR2  N11   C9    single    1.395  0.020  1.395
 SR2  C9    C13   aromatic  1.413  0.020  1.413
 SR2  C9    C8    aromatic  1.380  0.020  1.380
 SR2  C13   C17   aromatic  1.368  0.020  1.368
 SR2  C8    C7    aromatic  1.403  0.020  1.403
 SR2  C17   C18   aromatic  1.407  0.020  1.407
 SR2  C7    C18   aromatic  1.409  0.020  1.409
 SR2  C7    C6    aromatic  1.442  0.020  1.442
 SR2  C18   N2    aromatic  1.360  0.020  1.360
 SR2  C6    N1    single    1.354  0.020  1.354
 SR2  C6    N3    aromatic  1.312  0.020  1.312
 SR2  N2    C19   aromatic  1.298  0.020  1.298
 SR2  N1    C5    single    1.394  0.020  1.394
 SR2  C19   N3    aromatic  1.343  0.020  1.343
 SR2  C4    C5    aromatic  1.396  0.020  1.396
 SR2  C4    C3    aromatic  1.388  0.020  1.388
 SR2  C5    C20   aromatic  1.399  0.020  1.399
 SR2  BRR1  C3    single    1.891  0.020  1.891
 SR2  C3    C22   aromatic  1.384  0.020  1.384
 SR2  C20   C21   aromatic  1.381  0.020  1.381
 SR2  C22   C21   aromatic  1.390  0.020  1.390
 SR2  C4    H4    single    0.930  0.020  1.080
 SR2  C22   H22   single    0.930  0.020  1.080
 SR2  C21   H21   single    0.930  0.020  1.080
 SR2  C20   H20   single    0.930  0.020  1.080
 SR2  N1    HN1   single    0.860  0.020  1.020
 SR2  C8    H8    single    0.930  0.020  1.080
 SR2  C19   H19   single    0.930  0.020  1.080
 SR2  C17   H17   single    0.930  0.020  1.080
 SR2  C13   H13   single    0.930  0.020  1.080
 SR2  N11   HN11  single    0.860  0.020  1.020
 SR2  C11   H111  single    0.930  0.020  1.080
 SR2  C51   H511  single    0.930  0.020  1.080
 SR2  C61   H611  single    0.970  0.020  1.090
 SR2  C61   H612  single    0.970  0.020  1.090
 SR2  C65   H651  single    0.970  0.020  1.090
 SR2  C65   H652  single    0.970  0.020  1.090
 SR2  C65   H653  single    0.970  0.020  1.090
 SR2  C67   H671  single    0.970  0.020  1.090
 SR2  C67   H672  single    0.970  0.020  1.090
 SR2  C67   H673  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
 SR2  H4    C4   C5    120.11  3.000
 SR2  H4    C4   C3    121.20  3.000
 SR2  C5    C4   C3    118.69  3.000
 SR2  C22   C3   BRR1  119.02  3.000
 SR2  C22   C3   C4    122.82  3.000
 SR2  BRR1  C3   C4    118.17  3.000
 SR2  H22   C22  C21   120.54  3.000
 SR2  H22   C22  C3    121.75  3.000
 SR2  C21   C22  C3    117.71  3.000
 SR2  H21   C21  C20   119.49  3.000
 SR2  H21   C21  C22   119.49  3.000
 SR2  C20   C21  C22   121.02  3.000
 SR2  H20   C20  C5    119.83  3.000
 SR2  H20   C20  C21   119.60  3.000
 SR2  C5    C20  C21   120.57  3.000
 SR2  N1    C5   C20   116.07  3.000
 SR2  C20   C5   C4    119.19  3.000
 SR2  N1    C5   C4    124.74  3.000
 SR2  HN1   N1   C6    116.05  3.000
 SR2  HN1   N1   C5    112.88  3.000
 SR2  C6    N1   C5    131.05  3.000
 SR2  N3    C6   C7    120.64  3.000
 SR2  N3    C6   N1    119.95  3.000
 SR2  C7    C6   N1    119.40  3.000
 SR2  C18   C7   C8    119.63  3.000
 SR2  C18   C7   C6    115.21  3.000
 SR2  C8    C7   C6    125.16  3.000
 SR2  H8    C8   C9    117.68  3.000
 SR2  H8    C8   C7    121.26  3.000
 SR2  C9    C8   C7    121.06  3.000
 SR2  C19   N3   C6    118.26  3.000
 SR2  H19   C19  N2    117.30  3.000
 SR2  H19   C19  N3    115.21  3.000
 SR2  N2    C19  N3    127.49  3.000
 SR2  C18   N2   C19   115.96  3.000
 SR2  C17   C18  N2    119.11  3.000
 SR2  N2    C18  C7    122.44  3.000
 SR2  C17   C18  C7    118.46  3.000
 SR2  H17   C17  C13   120.08  3.000
 SR2  H17   C17  C18   118.40  3.000
 SR2  C13   C17  C18   121.52  3.000
 SR2  H13   C13  C9    120.59  3.000
 SR2  H13   C13  C17   119.34  3.000
 SR2  C9    C13  C17   120.07  3.000
 SR2  N11   C9   C13   123.05  3.000
 SR2  C13   C9   C8    119.25  3.000
 SR2  N11   C9   C8    117.67  3.000
 SR2  HN11  N11  C10   116.12  3.000
 SR2  HN11  N11  C9    115.07  3.000
 SR2  C10   N11  C9    128.46  3.000
 SR2  C11   C10  O61   123.30  3.000
 SR2  O61   C10  N11   123.66  3.000
 SR2  C11   C10  N11   113.04  3.000
 SR2  H111  C11  C51   120.39  3.000
 SR2  H111  C11  C10   118.33  3.000
 SR2  C51   C11  C10   121.28  3.000
 SR2  H511  C51  C61   117.65  3.000
 SR2  H511  C51  C11   118.55  3.000
 SR2  C61   C51  C11   123.77  3.000
 SR2  H612  C61  H611  106.49  3.000
 SR2  H612  C61  N63   108.42  3.000
 SR2  H611  C61  N63   111.42  3.000
 SR2  H612  C61  C51   109.19  3.000
 SR2  H611  C61  C51   108.39  3.000
 SR2  N63   C61  C51   112.73  3.000
 SR2  C67   N63  C65   110.60  3.000
 SR2  C65   N63  C61   112.49  3.000
 SR2  C67   N63  C61   110.44  3.000
 SR2  H653  C65  H652  107.23  3.000
 SR2  H653  C65  H651  107.82  3.000
 SR2  H652  C65  H651  107.68  3.000
 SR2  H653  C65  N63   111.30  3.000
 SR2  H652  C65  N63   109.56  3.000
 SR2  H651  C65  N63   113.01  3.000
 SR2  H673  C67  H672  107.79  3.000
 SR2  H673  C67  H671  107.66  3.000
 SR2  H672  C67  H671  107.87  3.000
 SR2  H673  C67  N63   109.81  3.000
 SR2  H672  C67  N63   110.20  3.000
 SR2  H671  C67  N63   113.32  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
 SR2  CONST_01  C21   C20  C5   C4       0.00   0.0  0
 SR2  CONST_02  C21   C22  C3   C4       0.00   0.0  0
 SR2  CONST_03  C20   C5   C4   C3       0.00   0.0  0
 SR2  CONST_04  C20   C21  C22  C3       0.00   0.0  0
 SR2  CONST_05  C5    C4   C3   C22      0.00   0.0  0
 SR2  CONST_06  C5    C20  C21  C22      0.00   0.0  0
 SR2  CONST_07  C9    C8   C7   C6     180.00   0.0  0
 SR2  CONST_08  C17   C18  C7   C6     180.00   0.0  0
 SR2  CONST_09  N2    C18  C7   C6       0.00   0.0  0
 SR2  CONST_10  N2    C19  N3   C6       0.00   0.0  0
 SR2  CONST_11  C13   C9   C8   C7       0.00   0.0  0
 SR2  CONST_12  C13   C17  C18  C7       0.00   0.0  0
 SR2  CONST_13  C19   N2   C18  C7       0.00   0.0  0
 SR2  CONST_14  C19   N3   C6   C7       0.00   0.0  0
 SR2  CONST_15  C17   C13  C9   C8       0.00   0.0  0
 SR2  CONST_16  C17   C18  C7   C8       0.00   0.0  0
 SR2  CONST_17  N2    C18  C7   C8     180.00   0.0  0
 SR2  CONST_18  N3    C6   C7   C8     180.00   0.0  0
 SR2  CONST_19  C18   C7   C6   N3       0.00   0.0  0
 SR2  CONST_20  C18   N2   C19  N3       0.00   0.0  0
 SR2  CONST_21  C17   C18  N2   C19    180.00   0.0  0
 SR2  CONST_22  C13   C17  C18  N2     180.00   0.0  0
 SR2  CONST_23  C9    C13  C17  C18      0.00   0.0  0
 SR2  CONST_24  C9    C8   C7   C18      0.00   0.0  0
 SR2  CONST_25  N1    C5   C4   C3     180.00   0.0  0
 SR2  CONST_26  C5    C4   C3   BRR1   180.00   0.0  0
 SR2  CONST_27  C21   C22  C3   BRR1   180.00   0.0  0
 SR2  CONST_28  N1    C5   C20  C21    180.00   0.0  0
 SR2  CONST_29  C8    C7   C6   N1       0.00   0.0  0
 SR2  CONST_30  C18   C7   C6   N1     180.00   0.0  0
 SR2  CONST_31  C19   N3   C6   N1     180.00   0.0  0
 SR2  CONST_32  N11   C9   C8   C7     180.00   0.0  0
 SR2  CONST_33  N11   C9   C13  C17    180.00   0.0  0
 SR2  CONST_34  H20   C20  C5   C4     180.00   0.0  0
 SR2  CONST_35  H22   C22  C3   C4     180.00   0.0  0
 SR2  CONST_36  H21   C21  C22  C3     180.00   0.0  0
 SR2  CONST_37  H4    C4   C3   C22    180.00   0.0  0
 SR2  CONST_38  H8    C8   C7   C6       0.00   0.0  0
 SR2  CONST_39  H19   C19  N3   C6     180.00   0.0  0
 SR2  CONST_40  H17   C17  C18  C7     180.00   0.0  0
 SR2  CONST_41  H13   C13  C9   C8     180.00   0.0  0
 SR2  CONST_44  HN11  N11  C9   C8       0.00   0.0  0
 SR2  CONST_45  C11   C10  N11  C9     180.00   0.0  0
 SR2  CONST_46  O61   C10  N11  C9       0.00   0.0  0
 SR2  Var_01    C6    N1   C5   C4      -3.87  30.0  2
 SR2  Var_02    C7    C6   N1   C5    -179.96  30.0  1
 SR2  Var_03    C61   C51  C11  C10    178.30   0.0  2
 SR2  Var_04    C51   C11  C10  N11   -179.98  30.0  1
 SR2  Var_05    N63   C61  C51  C11    126.44  30.0  2
 SR2  Var_06    C67   N63  C61  C51   -165.81  30.0  2
 SR2  Var_07    H671  C67  N63  C61    -62.49  30.0  3
 SR2  Var_08    H651  C65  N63  C61     59.35  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
 SR2  plan-1  C4    0.020
 SR2  plan-1  C3    0.020
 SR2  plan-1  BRR1  0.020
 SR2  plan-1  C22   0.020
 SR2  plan-1  C21   0.020
 SR2  plan-1  C20   0.020
 SR2  plan-1  C5    0.020
 SR2  plan-1  N1    0.020
 SR2  plan-1  H4    0.020
 SR2  plan-1  H22   0.020
 SR2  plan-1  H21   0.020
 SR2  plan-1  H20   0.020
 SR2  plan-2  N1    0.020
 SR2  plan-2  C6    0.020
 SR2  plan-2  C7    0.020
 SR2  plan-2  C8    0.020
 SR2  plan-2  N3    0.020
 SR2  plan-2  C19   0.020
 SR2  plan-2  N2    0.020
 SR2  plan-2  C18   0.020
 SR2  plan-2  C17   0.020
 SR2  plan-2  C13   0.020
 SR2  plan-2  C9    0.020
 SR2  plan-2  N11   0.020
 SR2  plan-2  H8    0.020
 SR2  plan-2  H19   0.020
 SR2  plan-2  H17   0.020
 SR2  plan-2  H13   0.020
 SR2  plan-3  C9    0.020
 SR2  plan-3  N11   0.020
 SR2  plan-3  C10   0.020
 SR2  plan-3  O61   0.020
 SR2  plan-3  C11   0.020
 SR2  plan-3  HN11  0.020
 SR2  plan-4  C10   0.020
 SR2  plan-4  C11   0.020
 SR2  plan-4  C51   0.020
 SR2  plan-4  C61   0.020
 SR2  plan-4  H111  0.020
 SR2  plan-4  H511  0.020

