# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:14:01 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc2ncnc(NCC=C)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
 28S  28S  6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine  ligand  25  15  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_28S
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
 28S  C1    C   CR6   0  -0.119   1.8133   0.1542   0.0935
 28S  N1    N   N     0  -0.484  -2.7547   1.5976  -0.1161
 28S  BR1   BR  BR    0  -0.029   3.1253  -1.1961   0.2011
 28S  C2    C   CR16  0  -0.219   2.2233   1.4954   0.0235
 28S  N2    N   N     0  -0.462  -0.9949   3.1899  -0.1839
 28S  C3    C   CR16  0  -0.306   1.2810   2.4854  -0.0640
 28S  N3    N   NH1   0  -0.665  -2.4049  -0.6517   0.0615
 28S  C4    C   CR66  0   0.244  -0.0939   2.1769  -0.0829
 28S  C5    C   CR66  0  -0.013  -0.4864   0.8267  -0.0021
 28S  C6    C   CR16  0  -0.273   0.4847  -0.1858   0.0803
 28S  C7    C   CR6   0   0.550  -1.9105   0.5864  -0.0165
 28S  C8    C   CR16  0   0.044  -2.2472   2.8328  -0.2011
 28S  C9    C   CH2   0  -0.317  -3.8244  -0.9519   0.0855
 28S  C10   C   C1    0  -0.204  -4.0603  -2.3543  -0.3775
 28S  C11   C   C2    0  -0.515  -4.6744  -3.2791   0.3488
 28S  H2    H   HCR6  0   0.288   3.2746   1.7499   0.0354
 28S  H3    H   HCR6  0   0.274   1.5808   3.5236  -0.1236
 28S  HN3   H   HNH1  0   0.413  -1.7827  -1.4152   0.2678
 28S  H6    H   HCR6  0   0.277   0.2012  -1.2287   0.1297
 28S  H8    H   HCR6  0   0.252  -2.9814   3.6275  -0.2888
 28S  H9    H   HCH2  0   0.250  -4.2375  -0.7993   1.0874
 28S  H9A   H   HCH2  0   0.264  -4.3306  -0.2518  -0.5803
 28S  H10   H   H     0   0.260  -3.7084  -2.5918  -1.3768
 28S  H11   H   H     0   0.244  -5.0348  -3.0710   1.3494
 28S  H11A  H   H     0   0.247  -4.8466  -4.2761  -0.0340

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
 28S  C1   BR1   single    1.886  0.020  1.886
 28S  C1   C2    aromatic  1.404  0.020  1.404
 28S  C1   C6    aromatic  1.371  0.020  1.371
 28S  N1   C7    aromatic  1.321  0.020  1.321
 28S  N1   C8    aromatic  1.338  0.020  1.338
 28S  C2   C3    aromatic  1.370  0.020  1.370
 28S  N2   C4    aromatic  1.359  0.020  1.359
 28S  N2   C8    aromatic  1.302  0.020  1.302
 28S  C3   C4    aromatic  1.409  0.020  1.409
 28S  N3   C7    single    1.336  0.020  1.336
 28S  N3   C9    single    1.451  0.020  1.451
 28S  C4   C5    aromatic  1.408  0.020  1.408
 28S  C5   C6    aromatic  1.405  0.020  1.405
 28S  C5   C7    aromatic  1.444  0.020  1.444
 28S  C9   C10   single    1.496  0.020  1.496
 28S  C10  C11   double    1.327  0.020  1.327
 28S  C2   H2    single    0.930  0.020  1.080
 28S  C3   H3    single    0.930  0.020  1.080
 28S  N3   HN3   single    0.860  0.020  1.020
 28S  C6   H6    single    0.930  0.020  1.080
 28S  C8   H8    single    0.930  0.020  1.080
 28S  C9   H9    single    0.970  0.020  1.090
 28S  C9   H9A   single    0.970  0.020  1.090
 28S  C10  H10   single    0.930  0.020  1.080
 28S  C11  H11   single    0.930  0.020  1.080
 28S  C11  H11A  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
 28S  C6    C1   C2   121.28  3.000
 28S  C6    C1   BR1  119.80  3.000
 28S  C2    C1   BR1  118.92  3.000
 28S  C8    N1   C7   117.97  3.000
 28S  H2    C2   C3   119.95  3.000
 28S  H2    C2   C1   120.53  3.000
 28S  C3    C2   C1   119.52  3.000
 28S  C8    N2   C4   115.71  3.000
 28S  H3    C3   C4   118.65  3.000
 28S  H3    C3   C2   120.42  3.000
 28S  C4    C3   C2   120.92  3.000
 28S  HN3   N3   C9   116.39  3.000
 28S  HN3   N3   C7   119.11  3.000
 28S  C9    N3   C7   123.70  3.000
 28S  C5    C4   C3   118.75  3.000
 28S  C5    C4   N2   122.27  3.000
 28S  C3    C4   N2   118.98  3.000
 28S  C7    C5   C6   124.20  3.000
 28S  C7    C5   C4   115.70  3.000
 28S  C6    C5   C4   120.10  3.000
 28S  H6    C6   C5   121.08  3.000
 28S  H6    C6   C1   119.50  3.000
 28S  C5    C6   C1   119.42  3.000
 28S  C5    C7   N3   121.25  3.000
 28S  C5    C7   N1   120.23  3.000
 28S  N3    C7   N1   118.52  3.000
 28S  H8    C8   N2   116.78  3.000
 28S  H8    C8   N1   115.11  3.000
 28S  N2    C8   N1   128.10  3.000
 28S  H9A   C9   H9   107.11  3.000
 28S  H9A   C9   C10  109.86  3.000
 28S  H9    C9   C10  110.77  3.000
 28S  H9A   C9   N3   108.13  3.000
 28S  H9    C9   N3   110.83  3.000
 28S  C10   C9   N3   110.07  3.000
 28S  H10   C10  C11  120.09  3.000
 28S  H10   C10  C9   116.04  3.000
 28S  C11   C10  C9   123.87  3.000
 28S  H11A  C11  H11  116.80  3.000
 28S  H11A  C11  C10  121.50  3.000
 28S  H11   C11  C10  121.70  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
 28S  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 28S  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 28S  CONST_03  C7   C5   C6   C1   180.00   0.0  0
 28S  CONST_04  C4   C5   C7   N1     0.00   0.0  0
 28S  CONST_05  C6   C5   C7   N1   180.00   0.0  0
 28S  CONST_06  C4   N2   C8   N1     0.00   0.0  0
 28S  CONST_07  C5   C6   C1   C2     0.00   0.0  0
 28S  CONST_08  N2   C4   C3   C2   180.00   0.0  0
 28S  CONST_09  C5   C4   C3   C2     0.00   0.0  0
 28S  CONST_10  C6   C5   C4   N2   180.00   0.0  0
 28S  CONST_11  C7   C5   C4   N2     0.00   0.0  0
 28S  CONST_12  C7   N1   C8   N2     0.00   0.0  0
 28S  CONST_13  C6   C1   C2   C3     0.00   0.0  0
 28S  CONST_14  C8   N2   C4   C3   180.00   0.0  0
 28S  CONST_15  C6   C5   C4   C3     0.00   0.0  0
 28S  CONST_16  C7   C5   C4   C3   180.00   0.0  0
 28S  CONST_17  C8   N2   C4   C5     0.00   0.0  0
 28S  CONST_18  C8   N1   C7   C5     0.00   0.0  0
 28S  CONST_19  C3   C2   C1   BR1  180.00   0.0  0
 28S  CONST_20  C5   C6   C1   BR1  180.00   0.0  0
 28S  CONST_21  C8   N1   C7   N3   180.00   0.0  0
 28S  CONST_22  C4   C5   C7   N3   180.00   0.0  0
 28S  CONST_23  C6   C5   C7   N3     0.00   0.0  0
 28S  CONST_24  H3   C3   C2   C1   180.00   0.0  0
 28S  CONST_25  H6   C6   C1   C2   180.00   0.0  0
 28S  CONST_26  H8   C8   N2   C4   180.00   0.0  0
 28S  CONST_27  H2   C2   C3   C4   180.00   0.0  0
 28S  CONST_28  C9   N3   C7   N1     0.00   0.0  0
 28S  CONST_29  C9   N3   C7   C5   180.00   0.0  0
 28S  CONST_30  HN3  N3   C7   N1   180.00   0.0  0
 28S  Var_01    C10  C9   N3   C7   157.00  30.0  3
 28S  Var_02    C11  C10  C9   N3   122.14  30.0  3
 28S  Var_03    H11  C11  C10  C9    -1.02   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
 28S  plan-1  C1    0.020
 28S  plan-1  N1    0.020
 28S  plan-1  BR1   0.020
 28S  plan-1  C2    0.020
 28S  plan-1  N2    0.020
 28S  plan-1  C3    0.020
 28S  plan-1  N3    0.020
 28S  plan-1  C4    0.020
 28S  plan-1  C5    0.020
 28S  plan-1  C6    0.020
 28S  plan-1  C7    0.020
 28S  plan-1  C8    0.020
 28S  plan-1  H2    0.020
 28S  plan-1  H3    0.020
 28S  plan-1  H6    0.020
 28S  plan-1  H8    0.020
 28S  plan-2  N3    0.020
 28S  plan-2  C7    0.020
 28S  plan-2  C9    0.020
 28S  plan-2  HN3   0.020
 28S  plan-3  C9    0.020
 28S  plan-3  C10   0.020
 28S  plan-3  C11   0.020
 28S  plan-3  H10   0.020
 28S  plan-3  H11   0.020
 28S  plan-3  H11A  0.020

