# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 22:36:58 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2-amino-8-methylquinazolin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2C(=O)N=C(N)Nc12
#
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
 MAQ  MAQ  2-amino-8-methylquinazolin-4(1H)-one  ligand  22  13  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MAQ
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
 MAQ  C1   C  CR16  0  -0.304   0.0717   0.0575   2.8000
 MAQ  C2   C  CR6   0   0.046   0.9816   0.0304   1.7571
 MAQ  C9   C  CH3   0  -0.759   2.4613   0.0244   2.0020
 MAQ  C3   C  CR66  0   0.400   0.4629   0.0079   0.4532
 MAQ  N3   N  NR16  0  -0.757   1.3037  -0.0158  -0.6382
 MAQ  C8   C  CR6   0   0.672   0.8129  -0.0290  -1.8991
 MAQ  N2   N  NH2   0  -0.826   1.7006  -0.0186  -2.8957
 MAQ  N1   N  N     0  -0.530  -0.4672  -0.0351  -2.1813
 MAQ  C7   C  CR6   0   0.438  -1.3904  -0.0183  -1.1853
 MAQ  O1   O  OC    0  -0.485  -2.5904  -0.0260  -1.4381
 MAQ  C4   C  CR66  0  -0.152  -0.9099   0.0090   0.2114
 MAQ  C5   C  CR16  0  -0.314  -1.7935   0.0357   1.2903
 MAQ  C6   C  CR16  0  -0.250  -1.3065   0.0608   2.5794
 MAQ  H1   H  HCR6  0   0.259   0.4453   0.0772   3.8166
 MAQ  H91  H  HCH3  0   0.255   2.9408  -0.8631   1.5822
 MAQ  H92  H  HCH3  0   0.255   2.9527   0.8970   1.5646
 MAQ  H93  H  HCH3  0   0.268   2.6740   0.0337   3.0692
 MAQ  H3   H  HNR6  0   0.434   2.3029  -0.0046  -0.4963
 MAQ  H21  H  HNH2  0   0.414   1.3655  -0.1108  -3.8388
 MAQ  H22  H  HNH2  0   0.417   2.6892  -0.1105  -2.7393
 MAQ  H5   H  HCR6  0   0.260  -2.8591   0.0370   1.1043
 MAQ  H6   H  HCR6  0   0.259  -1.9860   0.0832   3.4206

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
 MAQ  C1  C2   aromatic  1.384  0.020  1.384
 MAQ  C1  C6   aromatic  1.396  0.020  1.396
 MAQ  C1  H1   single    0.930  0.020  1.080
 MAQ  C2  C9   single    1.500  0.020  1.500
 MAQ  C2  C3   aromatic  1.403  0.020  1.403
 MAQ  C9  H91  single    0.970  0.020  1.090
 MAQ  C9  H92  single    0.970  0.020  1.090
 MAQ  C9  H93  single    0.970  0.020  1.090
 MAQ  C3  N3   aromatic  1.378  0.020  1.378
 MAQ  C3  C4   aromatic  1.394  0.020  1.394
 MAQ  N3  C8   aromatic  1.353  0.020  1.353
 MAQ  N3  H3   single    0.860  0.020  1.020
 MAQ  C8  N2   single    1.335  0.020  1.335
 MAQ  C8  N1   aromatic  1.311  0.020  1.311
 MAQ  N2  H21  single    0.860  0.020  1.020
 MAQ  N2  H22  single    0.860  0.020  1.020
 MAQ  N1  C7   aromatic  1.358  0.020  1.358
 MAQ  C7  O1   double    1.226  0.020  1.226
 MAQ  C7  C4   aromatic  1.477  0.020  1.477
 MAQ  C4  C5   aromatic  1.395  0.020  1.395
 MAQ  C5  C6   aromatic  1.378  0.020  1.378
 MAQ  C5  H5   single    0.930  0.020  1.080
 MAQ  C6  H6   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
 MAQ  H1   C1  C6   119.26  3.000
 MAQ  H1   C1  C2   118.73  3.000
 MAQ  C6   C1  C2   122.01  3.000
 MAQ  C3   C2  C9   121.08  3.000
 MAQ  C3   C2  C1   117.22  3.000
 MAQ  C9   C2  C1   121.71  3.000
 MAQ  H93  C9  H92  107.32  3.000
 MAQ  H93  C9  H91  107.33  3.000
 MAQ  H92  C9  H91  107.31  3.000
 MAQ  H93  C9  C2   110.66  3.000
 MAQ  H92  C9  C2   112.04  3.000
 MAQ  H91  C9  C2   111.93  3.000
 MAQ  C4   C3  N3   117.62  3.000
 MAQ  C4   C3  C2   121.68  3.000
 MAQ  N3   C3  C2   120.71  3.000
 MAQ  H3   N3  C8   119.35  3.000
 MAQ  H3   N3  C3   119.51  3.000
 MAQ  C8   N3  C3   121.13  3.000
 MAQ  N1   C8  N2   119.26  3.000
 MAQ  N1   C8  N3   123.70  3.000
 MAQ  N2   C8  N3   117.04  3.000
 MAQ  H22  N2  H21  117.75  3.000
 MAQ  H22  N2  C8   122.49  3.000
 MAQ  H21  N2  C8   118.57  3.000
 MAQ  C7   N1  C8   120.39  3.000
 MAQ  C4   C7  O1   120.88  3.000
 MAQ  C4   C7  N1   118.20  3.000
 MAQ  O1   C7  N1   120.92  3.000
 MAQ  C5   C4  C7   121.71  3.000
 MAQ  C5   C4  C3   119.32  3.000
 MAQ  C7   C4  C3   118.97  3.000
 MAQ  H5   C5  C6   120.59  3.000
 MAQ  H5   C5  C4   119.41  3.000
 MAQ  C6   C5  C4   120.00  3.000
 MAQ  H6   C6  C5   120.39  3.000
 MAQ  H6   C6  C1   119.83  3.000
 MAQ  C5   C6  C1   119.78  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
 MAQ  CONST_01  N3   C3  C2  C1  180.00   0.0  0
 MAQ  CONST_02  C4   C3  C2  C1    0.00   0.0  0
 MAQ  CONST_03  C4   C5  C6  C1    0.00   0.0  0
 MAQ  CONST_04  C5   C6  C1  C2    0.00   0.0  0
 MAQ  CONST_05  C8   N3  C3  C2  180.00   0.0  0
 MAQ  CONST_06  C7   C4  C3  C2  180.00   0.0  0
 MAQ  CONST_07  C5   C4  C3  C2    0.00   0.0  0
 MAQ  CONST_08  C6   C1  C2  C3    0.00   0.0  0
 MAQ  CONST_09  N1   C8  N3  C3    0.00   0.0  0
 MAQ  CONST_10  N1   C7  C4  C3    0.00   0.0  0
 MAQ  CONST_11  C6   C5  C4  C3    0.00   0.0  0
 MAQ  CONST_12  C7   C4  C3  N3    0.00   0.0  0
 MAQ  CONST_13  C5   C4  C3  N3  180.00   0.0  0
 MAQ  CONST_14  C7   N1  C8  N3    0.00   0.0  0
 MAQ  CONST_15  C4   C3  N3  C8    0.00   0.0  0
 MAQ  CONST_16  C4   C7  N1  C8    0.00   0.0  0
 MAQ  CONST_17  C5   C4  C7  N1  180.00   0.0  0
 MAQ  CONST_18  C6   C5  C4  C7  180.00   0.0  0
 MAQ  CONST_19  C6   C1  C2  C9  180.00   0.0  0
 MAQ  CONST_20  N3   C3  C2  C9    0.00   0.0  0
 MAQ  CONST_21  C4   C3  C2  C9  180.00   0.0  0
 MAQ  CONST_22  N2   C8  N3  C3  180.00   0.0  0
 MAQ  CONST_23  O1   C7  C4  C3  180.00   0.0  0
 MAQ  CONST_24  O1   C7  N1  C8  180.00   0.0  0
 MAQ  CONST_25  C7   N1  C8  N2  180.00   0.0  0
 MAQ  CONST_26  C5   C4  C7  O1    0.00   0.0  0
 MAQ  CONST_27  H5   C5  C6  C1  180.00   0.0  0
 MAQ  CONST_28  H6   C6  C1  C2  180.00   0.0  0
 MAQ  CONST_29  H3   N3  C3  C2    0.00   0.0  0
 MAQ  CONST_30  H1   C1  C2  C3  180.00   0.0  0
 MAQ  CONST_31  H21  N2  C8  N3  180.00   0.0  0
 MAQ  CONST_32  H22  N2  C8  N3    0.00   0.0  0
 MAQ  Var_01    H91  C9  C2  C1  120.25  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
 MAQ  plan-1  C1   0.020
 MAQ  plan-1  C2   0.020
 MAQ  plan-1  C9   0.020
 MAQ  plan-1  C3   0.020
 MAQ  plan-1  N3   0.020
 MAQ  plan-1  C8   0.020
 MAQ  plan-1  N2   0.020
 MAQ  plan-1  N1   0.020
 MAQ  plan-1  C7   0.020
 MAQ  plan-1  O1   0.020
 MAQ  plan-1  C4   0.020
 MAQ  plan-1  C5   0.020
 MAQ  plan-1  C6   0.020
 MAQ  plan-1  H1   0.020
 MAQ  plan-1  H3   0.020
 MAQ  plan-1  H5   0.020
 MAQ  plan-1  H6   0.020
 MAQ  plan-2  C8   0.020
 MAQ  plan-2  N2   0.020
 MAQ  plan-2  H21  0.020
 MAQ  plan-2  H22  0.020

