# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 16:39:30 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
#
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
 DJK  DJK  N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide  ligand  36  23  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DJK
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
 DJK  C51   C   C2    0  -0.489   0.4874  -4.1292  -3.5527
 DJK  C11   C   C1    0  -0.313  -0.6294  -3.8132  -2.9052
 DJK  C10   C   C     0   0.521  -0.9522  -2.4695  -2.3606
 DJK  O61   O   O     0  -0.467  -2.1077  -2.0896  -2.2861
 DJK  N11   N   NH1   0  -0.756   0.1203  -1.7311  -1.9651
 DJK  C9    C   CR6   0   0.420   0.1396  -0.4305  -1.4612
 DJK  C8    C   CR16  0  -0.442   1.2624  -0.0314  -0.7657
 DJK  C13   C   CR16  0  -0.295  -0.9083   0.4943  -1.6694
 DJK  C17   C   CR16  0  -0.302  -0.8081   1.7667  -1.1762
 DJK  C18   C   CR66  0   0.225   0.3276   2.1917  -0.4620
 DJK  C7    C   CR66  0  -0.001   1.3769   1.2735  -0.2640
 DJK  C6    C   CR6   0   0.554   2.5110   1.7839   0.4659
 DJK  N3    N   N     0  -0.486   2.5262   3.0218   0.9007
 DJK  C19   C   CR16  0   0.053   1.4579   3.7955   0.6479
 DJK  N2    N   N     0  -0.450   0.3781   3.4677   0.0056
 DJK  N1    N   NH1   0  -0.787   3.5658   0.9688   0.6993
 DJK  C5    C   CR6   0   0.386   4.7713   1.1910   1.3621
 DJK  C4    C   CR16  0  -0.282   5.1627   2.4113   1.9163
 DJK  C20   C   CR16  0  -0.362   5.6312   0.0907   1.4570
 DJK  C21   C   CR16  0  -0.238   6.8522   0.2061   2.0911
 DJK  C22   C   CR16  0  -0.255   7.2579   1.4125   2.6493
 DJK  C3    C   CR6   0  -0.095   6.3969   2.4907   2.5460
 DJK  BR    BR  BR    0  -0.047   6.9140   4.1510   3.2904
 DJK  H511  H   H     0   0.272   0.6230  -5.1188  -3.9669
 DJK  H512  H   H     0   0.266   1.2952  -3.4269  -3.7195
 DJK  H111  H   H     0   0.284  -1.4293  -4.5378  -2.8093
 DJK  HN11  H   HNH1  0   0.421   1.0037  -2.2170  -1.9261
 DJK  H8    H   HCR6  0   0.273   2.0518  -0.7595  -0.6228
 DJK  H13   H   HCR6  0   0.289  -1.7889   0.2102  -2.2219
 DJK  H17   H   HCR6  0   0.271  -1.6088   2.4765  -1.3373
 DJK  H19   H   HCR6  0   0.254   1.5202   4.8085   1.0313
 DJK  HN1   H   HNH1  0   0.435   3.4808   0.0304   0.3457
 DJK  H4    H   HCR6  0   0.311   4.5139   3.2683   1.8530
 DJK  H20   H   HCR6  0   0.280   5.3368  -0.8613   1.0317
 DJK  H21   H   HCR6  0   0.274   7.5021  -0.6561   2.1557
 DJK  H22   H   HCR6  0   0.279   8.2153   1.4946   3.1447

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
 DJK  C51  C11   double    1.329  0.020  1.329
 DJK  C51  H511  single    0.930  0.020  1.080
 DJK  C51  H512  single    0.930  0.020  1.080
 DJK  C11  C10   single    1.485  0.020  1.485
 DJK  C11  H111  single    0.930  0.020  1.080
 DJK  C10  O61   double    1.219  0.020  1.219
 DJK  C10  N11   single    1.361  0.020  1.361
 DJK  N11  C9    single    1.395  0.020  1.395
 DJK  N11  HN11  single    0.860  0.020  1.020
 DJK  C9   C8    aromatic  1.380  0.020  1.380
 DJK  C9   C13   aromatic  1.413  0.020  1.413
 DJK  C8   C7    aromatic  1.403  0.020  1.403
 DJK  C8   H8    single    0.930  0.020  1.080
 DJK  C13  C17   aromatic  1.368  0.020  1.368
 DJK  C13  H13   single    0.930  0.020  1.080
 DJK  C17  C18   aromatic  1.407  0.020  1.407
 DJK  C17  H17   single    0.930  0.020  1.080
 DJK  C18  N2    aromatic  1.360  0.020  1.360
 DJK  C18  C7    aromatic  1.408  0.020  1.408
 DJK  C7   C6    aromatic  1.442  0.020  1.442
 DJK  C6   N3    aromatic  1.312  0.020  1.312
 DJK  C6   N1    single    1.353  0.020  1.353
 DJK  N3   C19   aromatic  1.343  0.020  1.343
 DJK  C19  N2    aromatic  1.298  0.020  1.298
 DJK  C19  H19   single    0.930  0.020  1.080
 DJK  N1   C5    single    1.394  0.020  1.394
 DJK  N1   HN1   single    0.860  0.020  1.020
 DJK  C5   C4    aromatic  1.396  0.020  1.396
 DJK  C5   C20   aromatic  1.400  0.020  1.400
 DJK  C4   C3    aromatic  1.388  0.020  1.388
 DJK  C4   H4    single    0.930  0.020  1.080
 DJK  C20  C21   aromatic  1.381  0.020  1.381
 DJK  C20  H20   single    0.930  0.020  1.080
 DJK  C21  C22   aromatic  1.390  0.020  1.390
 DJK  C21  H21   single    0.930  0.020  1.080
 DJK  C22  C3    aromatic  1.384  0.020  1.384
 DJK  C22  H22   single    0.930  0.020  1.080
 DJK  C3   BR    single    1.892  0.020  1.892

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
 DJK  H512  C51  H511  116.15  3.000
 DJK  H512  C51  C11   123.20  3.000
 DJK  H511  C51  C11   120.63  3.000
 DJK  H111  C11  C10   114.34  3.000
 DJK  H111  C11  C51   120.29  3.000
 DJK  C10   C11  C51   125.19  3.000
 DJK  N11   C10  O61   124.08  3.000
 DJK  N11   C10  C11   115.22  3.000
 DJK  O61   C10  C11   120.70  3.000
 DJK  HN11  N11  C9    115.02  3.000
 DJK  HN11  N11  C10   116.10  3.000
 DJK  C9    N11  C10   128.44  3.000
 DJK  C13   C9   C8    119.24  3.000
 DJK  C13   C9   N11   123.14  3.000
 DJK  C8    C9   N11   117.58  3.000
 DJK  H8    C8   C7    121.23  3.000
 DJK  H8    C8   C9    117.72  3.000
 DJK  C7    C8   C9    121.05  3.000
 DJK  H13   C13  C17   119.32  3.000
 DJK  H13   C13  C9    120.60  3.000
 DJK  C17   C13  C9    120.08  3.000
 DJK  H17   C17  C18   118.34  3.000
 DJK  H17   C17  C13   120.14  3.000
 DJK  C18   C17  C13   121.52  3.000
 DJK  N2    C18  C7    122.39  3.000
 DJK  C7    C18  C17   118.41  3.000
 DJK  N2    C18  C17   119.20  3.000
 DJK  C6    C7   C18   115.24  3.000
 DJK  C6    C7   C8    125.07  3.000
 DJK  C18   C7   C8    119.69  3.000
 DJK  N1    C6   N3    120.14  3.000
 DJK  N1    C6   C7    119.15  3.000
 DJK  N3    C6   C7    120.71  3.000
 DJK  C19   N3   C6    118.16  3.000
 DJK  H19   C19  N2    117.28  3.000
 DJK  H19   C19  N3    115.19  3.000
 DJK  N2    C19  N3    127.53  3.000
 DJK  C19   N2   C18   115.96  3.000
 DJK  HN1   N1   C5    112.89  3.000
 DJK  HN1   N1   C6    115.80  3.000
 DJK  C5    N1   C6    131.32  3.000
 DJK  C20   C5   C4    119.20  3.000
 DJK  C20   C5   N1    116.00  3.000
 DJK  C4    C5   N1    124.80  3.000
 DJK  H4    C4   C3    121.13  3.000
 DJK  H4    C4   C5    120.22  3.000
 DJK  C3    C4   C5    118.65  3.000
 DJK  H20   C20  C21   119.61  3.000
 DJK  H20   C20  C5    119.82  3.000
 DJK  C21   C20  C5    120.58  3.000
 DJK  H21   C21  C22   119.51  3.000
 DJK  H21   C21  C20   119.48  3.000
 DJK  C22   C21  C20   121.01  3.000
 DJK  H22   C22  C3    121.74  3.000
 DJK  H22   C22  C21   120.57  3.000
 DJK  C3    C22  C21   117.70  3.000
 DJK  BR    C3   C22   118.98  3.000
 DJK  BR    C3   C4    118.16  3.000
 DJK  C22   C3   C4    122.86  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
 DJK  CONST_01  C18   C7   C8   C9      0.00   0.0  0
 DJK  CONST_02  C6    C7   C8   C9    180.00   0.0  0
 DJK  CONST_03  C18   C17  C13  C9      0.00   0.0  0
 DJK  CONST_04  C17   C13  C9   C8      0.00   0.0  0
 DJK  CONST_05  C17   C18  C7   C8      0.00   0.0  0
 DJK  CONST_06  N2    C18  C7   C8    180.00   0.0  0
 DJK  CONST_07  N3    C6   C7   C8    180.00   0.0  0
 DJK  CONST_08  C7    C8   C9   C13     0.00   0.0  0
 DJK  CONST_09  N2    C18  C17  C13   180.00   0.0  0
 DJK  CONST_10  C7    C18  C17  C13     0.00   0.0  0
 DJK  CONST_11  C19   N2   C18  C17   180.00   0.0  0
 DJK  CONST_12  C6    C7   C18  C17   180.00   0.0  0
 DJK  CONST_13  N3    C19  N2   C18     0.00   0.0  0
 DJK  CONST_14  N3    C6   C7   C18     0.00   0.0  0
 DJK  CONST_15  C19   N2   C18  C7      0.00   0.0  0
 DJK  CONST_16  C19   N3   C6   C7      0.00   0.0  0
 DJK  CONST_17  N2    C18  C7   C6      0.00   0.0  0
 DJK  CONST_18  N2    C19  N3   C6      0.00   0.0  0
 DJK  CONST_19  C22   C3   C4   C5      0.00   0.0  0
 DJK  CONST_20  C22   C21  C20  C5      0.00   0.0  0
 DJK  CONST_21  C21   C20  C5   C4      0.00   0.0  0
 DJK  CONST_22  C21   C22  C3   C4      0.00   0.0  0
 DJK  CONST_23  C3    C4   C5   C20     0.00   0.0  0
 DJK  CONST_24  C3    C22  C21  C20     0.00   0.0  0
 DJK  CONST_25  C7    C8   C9   N11   180.00   0.0  0
 DJK  CONST_26  C17   C13  C9   N11   180.00   0.0  0
 DJK  CONST_27  N1    C6   C7   C8      0.00   0.0  0
 DJK  CONST_28  N1    C6   C7   C18   180.00   0.0  0
 DJK  CONST_29  N1    C6   N3   C19   180.00   0.0  0
 DJK  CONST_30  C3    C4   C5   N1    180.00   0.0  0
 DJK  CONST_31  C21   C20  C5   N1    180.00   0.0  0
 DJK  CONST_32  BR    C3   C4   C5    180.00   0.0  0
 DJK  CONST_33  BR    C3   C22  C21   180.00   0.0  0
 DJK  CONST_34  H17   C17  C13  C9    180.00   0.0  0
 DJK  CONST_35  H13   C13  C9   C8    180.00   0.0  0
 DJK  CONST_36  H8    C8   C9   C13   180.00   0.0  0
 DJK  CONST_37  H19   C19  N2   C18   180.00   0.0  0
 DJK  CONST_38  H21   C21  C20  C5    180.00   0.0  0
 DJK  CONST_39  H20   C20  C5   C4    180.00   0.0  0
 DJK  CONST_40  H22   C22  C3   C4    180.00   0.0  0
 DJK  CONST_41  H4    C4   C5   C20   180.00   0.0  0
 DJK  CONST_44  HN11  N11  C9   C8      0.00   0.0  0
 DJK  CONST_45  C9    N11  C10  C11   180.00   0.0  0
 DJK  CONST_46  C9    N11  C10  O61     0.00   0.0  0
 DJK  Var_01    C5    N1   C6   C7    179.89  30.0  2
 DJK  Var_02    C4    C5   N1   C6     -2.37  30.0  2
 DJK  Var_03    O61   C10  C11  C51   149.66  30.0  2
 DJK  Var_04    H511  C51  C11  C10  -176.58   0.0  2

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
 DJK  plan-1  N1    0.020
 DJK  plan-1  C5    0.020
 DJK  plan-1  C4    0.020
 DJK  plan-1  C20   0.020
 DJK  plan-1  C21   0.020
 DJK  plan-1  C22   0.020
 DJK  plan-1  C3    0.020
 DJK  plan-1  BR    0.020
 DJK  plan-1  H4    0.020
 DJK  plan-1  H20   0.020
 DJK  plan-1  H21   0.020
 DJK  plan-1  H22   0.020
 DJK  plan-2  N11   0.020
 DJK  plan-2  C9    0.020
 DJK  plan-2  C8    0.020
 DJK  plan-2  C13   0.020
 DJK  plan-2  C17   0.020
 DJK  plan-2  C18   0.020
 DJK  plan-2  C7    0.020
 DJK  plan-2  C6    0.020
 DJK  plan-2  N3    0.020
 DJK  plan-2  C19   0.020
 DJK  plan-2  N2    0.020
 DJK  plan-2  N1    0.020
 DJK  plan-2  H8    0.020
 DJK  plan-2  H13   0.020
 DJK  plan-2  H17   0.020
 DJK  plan-2  H19   0.020
 DJK  plan-3  C11   0.020
 DJK  plan-3  C10   0.020
 DJK  plan-3  O61   0.020
 DJK  plan-3  N11   0.020
 DJK  plan-3  C9    0.020
 DJK  plan-3  HN11  0.020
 DJK  plan-4  C51   0.020
 DJK  plan-4  C11   0.020
 DJK  plan-4  C10   0.020
 DJK  plan-4  H511  0.020
 DJK  plan-4  H512  0.020
 DJK  plan-4  H111  0.020

