# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 02:49:56 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 2-(4-aminophenyl)quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
#
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
 RGK  RGK  2-(4-aminophenyl)quinazolin-4(3H)-one  ligand  29  18  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RGK
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
 RGK  C    C  CR6   0   0.334  -4.4238   0.2932   0.0398
 RGK  N    N  NH2   0  -0.853  -5.7741   0.4484   0.0784
 RGK  O    O  O     0  -0.456   2.1827  -2.7872   0.0611
 RGK  C1   C  CR16  0  -0.310  -3.5652   1.4062   0.0512
 RGK  N1   N  N     0  -0.488   0.5719   0.9344   0.0262
 RGK  C2   C  CR16  0  -0.266  -2.1995   1.2411   0.0527
 RGK  N2   N  NR16  0  -0.744   0.4106  -1.3845   0.0546
 RGK  C3   C  CR6   0  -0.027  -1.6112  -0.0301   0.0447
 RGK  C4   C  CR16  0  -0.290  -2.4690  -1.1343   0.0334
 RGK  C5   C  CR16  0  -0.312  -3.8399  -0.9832   0.0304
 RGK  C6   C  CR6   0   0.517  -0.1502  -0.1364   0.0414
 RGK  C7   C  CR66  0   0.270   1.9342   0.8072   0.0216
 RGK  C8   C  CR16  0  -0.324   2.7202   1.9706   0.0049
 RGK  C9   C  CR16  0  -0.238   4.0941   1.8795  -0.0010
 RGK  C10  C  CR16  0  -0.265   4.7308   0.6321   0.0100
 RGK  C11  C  CR16  0  -0.277   3.9759  -0.5198   0.0262
 RGK  C12  C  CR66  0  -0.111   2.5806  -0.4399   0.0321
 RGK  C13  C  CR6   0   0.531   1.7626  -1.6432   0.0500
 RGK  HN   H  HNH2  0   0.392  -6.1553   1.3434  -0.1789
 RGK  HNA  H  HNH2  0   0.392  -6.3477  -0.3334  -0.1904
 RGK  H1   H  HCR6  0   0.264  -3.9837   2.4054   0.0573
 RGK  H2   H  HCR6  0   0.260  -1.5624   2.1147   0.0583
 RGK  HN2  H  HNR6  0   0.428  -0.1855  -2.2002   0.0705
 RGK  H4   H  HCR6  0   0.245  -2.0954  -2.1507   0.0210
 RGK  H5   H  HCR6  0   0.267  -4.4730  -1.8618   0.0190
 RGK  H8   H  HCR6  0   0.263   2.2255   2.9334  -0.0038
 RGK  H9   H  HCR6  0   0.268   4.6903   2.7826  -0.0144
 RGK  H10  H  HCR6  0   0.264   5.8107   0.5756   0.0048
 RGK  H11  H  HCR6  0   0.266   4.4554  -1.4898   0.0343

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
 RGK  C    N    single    1.360  0.020  1.360
 RGK  C    C1   aromatic  1.406  0.020  1.406
 RGK  C    C5   aromatic  1.404  0.020  1.404
 RGK  O    C13  double    1.219  0.020  1.219
 RGK  C1   C2   aromatic  1.376  0.020  1.376
 RGK  N1   C6   double    1.292  0.020  1.292
 RGK  N1   C7   single    1.368  0.020  1.368
 RGK  C2   C3   aromatic  1.401  0.020  1.401
 RGK  N2   C6   single    1.368  0.020  1.368
 RGK  N2   C13  single    1.377  0.020  1.377
 RGK  C3   C4   aromatic  1.398  0.020  1.398
 RGK  C3   C6   single    1.465  0.020  1.465
 RGK  C4   C5   aromatic  1.379  0.020  1.379
 RGK  C7   C8   aromatic  1.404  0.020  1.404
 RGK  C7   C12  aromatic  1.405  0.020  1.405
 RGK  C8   C9   aromatic  1.377  0.020  1.377
 RGK  C9   C10  aromatic  1.400  0.020  1.400
 RGK  C10  C11  aromatic  1.377  0.020  1.377
 RGK  C11  C12  aromatic  1.398  0.020  1.398
 RGK  C12  C13  single    1.455  0.020  1.455
 RGK  N    HN   single    0.890  0.020  1.040
 RGK  N    HNA  single    0.890  0.020  1.040
 RGK  C1   H1   single    0.930  0.020  1.080
 RGK  C2   H2   single    0.930  0.020  1.080
 RGK  N2   HN2  single    0.860  0.020  1.020
 RGK  C4   H4   single    0.930  0.020  1.080
 RGK  C5   H5   single    0.930  0.020  1.080
 RGK  C8   H8   single    0.930  0.020  1.080
 RGK  C9   H9   single    0.930  0.020  1.080
 RGK  C10  H10  single    0.930  0.020  1.080
 RGK  C11  H11  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
 RGK  C5   C    C1   117.77  3.000
 RGK  C5   C    N    121.14  3.000
 RGK  C1   C    N    121.06  3.000
 RGK  HNA  N    HN   114.00  3.000
 RGK  HNA  N    C    118.02  3.000
 RGK  HN   N    C    118.06  3.000
 RGK  H1   C1   C2   119.62  3.000
 RGK  H1   C1   C    119.62  3.000
 RGK  C2   C1   C    120.76  3.000
 RGK  C7   N1   C6   118.66  3.000
 RGK  H2   C2   C3   119.06  3.000
 RGK  H2   C2   C1   119.21  3.000
 RGK  C3   C2   C1   121.73  3.000
 RGK  HN2  N2   C13  115.33  3.000
 RGK  HN2  N2   C6   119.65  3.000
 RGK  C13  N2   C6   125.02  3.000
 RGK  C6   C3   C4   123.67  3.000
 RGK  C6   C3   C2   119.00  3.000
 RGK  C4   C3   C2   117.32  3.000
 RGK  H4   C4   C5   116.47  3.000
 RGK  H4   C4   C3   121.98  3.000
 RGK  C5   C4   C3   121.55  3.000
 RGK  H5   C5   C4   119.48  3.000
 RGK  H5   C5   C    119.64  3.000
 RGK  C4   C5   C    120.87  3.000
 RGK  C3   C6   N2   118.35  3.000
 RGK  C3   C6   N1   119.83  3.000
 RGK  N2   C6   N1   121.82  3.000
 RGK  C12  C7   C8   118.56  3.000
 RGK  C12  C7   N1   122.73  3.000
 RGK  C8   C7   N1   118.71  3.000
 RGK  H8   C8   C9   120.99  3.000
 RGK  H8   C8   C7   118.77  3.000
 RGK  C9   C8   C7   120.25  3.000
 RGK  H9   C9   C10  119.53  3.000
 RGK  H9   C9   C8   119.63  3.000
 RGK  C10  C9   C8   120.83  3.000
 RGK  H10  C10  C11  120.24  3.000
 RGK  H10  C10  C9   120.03  3.000
 RGK  C11  C10  C9   119.73  3.000
 RGK  H11  C11  C12  119.58  3.000
 RGK  H11  C11  C10  120.46  3.000
 RGK  C12  C11  C10  119.96  3.000
 RGK  C13  C12  C11  120.93  3.000
 RGK  C13  C12  C7   118.40  3.000
 RGK  C11  C12  C7   120.67  3.000
 RGK  C12  C13  N2   113.38  3.000
 RGK  C12  C13  O    125.63  3.000
 RGK  N2   C13  O    120.99  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
 RGK  CONST_01  C3   C2   C1   C     0.00   0.0  0
 RGK  CONST_02  C3   C4   C5   C     0.00   0.0  0
 RGK  CONST_03  C4   C5   C    C1    0.00   0.0  0
 RGK  CONST_04  C4   C3   C2   C1    0.00   0.0  0
 RGK  CONST_05  C5   C    C1   C2    0.00   0.0  0
 RGK  CONST_06  C5   C4   C3   C2    0.00   0.0  0
 RGK  CONST_07  C10  C9   C8   C7    0.00   0.0  0
 RGK  CONST_08  C10  C11  C12  C7    0.00   0.0  0
 RGK  CONST_09  C11  C12  C7   C8    0.00   0.0  0
 RGK  CONST_10  C11  C10  C9   C8    0.00   0.0  0
 RGK  CONST_11  C12  C7   C8   C9    0.00   0.0  0
 RGK  CONST_12  C12  C11  C10  C9    0.00   0.0  0
 RGK  CONST_13  C6   C3   C2   C1  180.00   0.0  0
 RGK  CONST_14  C6   C3   C4   C5  180.00   0.0  0
 RGK  CONST_15  C13  N2   C6   N1    0.00   0.0  0
 RGK  CONST_16  C7   N1   C6   N2    0.00   0.0  0
 RGK  CONST_17  C7   N1   C6   C3  180.00   0.0  0
 RGK  CONST_18  C13  N2   C6   C3  180.00   0.0  0
 RGK  CONST_19  C12  C13  N2   C6    0.00   0.0  0
 RGK  CONST_20  C2   C1   C    N   180.00   0.0  0
 RGK  CONST_21  C4   C5   C    N   180.00   0.0  0
 RGK  CONST_22  C6   N2   C13  O   180.00   0.0  0
 RGK  CONST_23  H2   C2   C1   C   180.00   0.0  0
 RGK  CONST_24  H4   C4   C5   C   180.00   0.0  0
 RGK  CONST_25  H5   C5   C    C1  180.00   0.0  0
 RGK  CONST_26  H8   C8   C7   N1    0.00   0.0  0
 RGK  CONST_27  H1   C1   C2   C3  180.00   0.0  0
 RGK  CONST_28  H9   C9   C8   C7  180.00   0.0  0
 RGK  CONST_29  H11  C11  C12  C7  180.00   0.0  0
 RGK  CONST_30  H10  C10  C9   C8  180.00   0.0  0
 RGK  CONST_31  HN2  N2   C6   N1  180.00   0.0  0
 RGK  Var_01    C2   C3   C6   N1   -1.00  30.0  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
 RGK  plan-1  C    0.020
 RGK  plan-1  N    0.020
 RGK  plan-1  C1   0.020
 RGK  plan-1  C2   0.020
 RGK  plan-1  C3   0.020
 RGK  plan-1  C4   0.020
 RGK  plan-1  C5   0.020
 RGK  plan-1  C6   0.020
 RGK  plan-1  H1   0.020
 RGK  plan-1  H2   0.020
 RGK  plan-1  H4   0.020
 RGK  plan-1  H5   0.020
 RGK  plan-2  O    0.020
 RGK  plan-2  N1   0.020
 RGK  plan-2  N2   0.020
 RGK  plan-2  C3   0.020
 RGK  plan-2  C6   0.020
 RGK  plan-2  C7   0.020
 RGK  plan-2  C8   0.020
 RGK  plan-2  C9   0.020
 RGK  plan-2  C10  0.020
 RGK  plan-2  C11  0.020
 RGK  plan-2  C12  0.020
 RGK  plan-2  C13  0.020
 RGK  plan-2  HN2  0.020
 RGK  plan-2  H8   0.020
 RGK  plan-2  H9   0.020
 RGK  plan-2  H10  0.020
 RGK  plan-2  H11  0.020
 RGK  plan-3  C    0.020
 RGK  plan-3  N    0.020
 RGK  plan-3  HN   0.020
 RGK  plan-3  HNA  0.020

