# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 18:45:34 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 6-methoxyquinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2ncnc(N)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
 N8Y  N8Y  6-methoxyquinazolin-4-amine  ligand  22  13  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N8Y
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
 N8Y  N1  N  NH2   0  -0.821  -1.8843   2.3803   0.0360
 N8Y  C1  C  CR6   0   0.473  -1.8383   1.0443   0.0303
 N8Y  N2  N  N     0  -0.470  -2.9816   0.3858   0.0454
 N8Y  C2  C  CR16  0   0.029  -2.9314  -0.9549   0.0492
 N8Y  N3  N  N     0  -0.459  -1.8771  -1.7159   0.0319
 N8Y  C3  C  CR66  0   0.217  -0.6784  -1.0676   0.0202
 N8Y  C4  C  CR66  0   0.007  -0.5817   0.3376   0.0271
 N8Y  C5  C  CR16  0  -0.412   0.6719   0.9634   0.0317
 N8Y  C6  C  CR6   0   0.402   1.8283   0.2097   0.0187
 N8Y  O1  O  O2    0  -0.471   2.9931   0.8829   0.0257
 N8Y  C7  C  CH3   0  -0.439   4.2049   0.1531  -0.0057
 N8Y  C8  C  CR16  0  -0.366   1.7387  -1.1969   0.0008
 N8Y  C9  C  CR16  0  -0.298   0.5127  -1.8136   0.0036
 N8Y  H1  H  HNH2  0   0.404  -2.7782   2.8333  -0.0566
 N8Y  H2  H  HNH2  0   0.417  -1.0721   2.9465  -0.1300
 N8Y  H3  H  HCR6  0   0.246  -3.8969  -1.4523   0.0646
 N8Y  H4  H  HCR6  0   0.260   0.7659   2.0423   0.0489
 N8Y  H5  H  HCH3  0   0.263   5.0061   0.8876   0.0017
 N8Y  H6  H  HCH3  0   0.231   4.3148  -0.4948   0.8674
 N8Y  H7  H  HCH3  0   0.231   4.2926  -0.4540  -0.9100
 N8Y  H8  H  HCR6  0   0.291   2.6278  -1.8124  -0.0135
 N8Y  H9  H  HCR6  0   0.267   0.4490  -2.8939  -0.0038

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
 N8Y  N3  C2  aromatic  1.300  0.020  1.300
 N8Y  N3  C3  aromatic  1.363  0.020  1.363
 N8Y  C2  N2  aromatic  1.342  0.020  1.342
 N8Y  C9  C3  aromatic  1.406  0.020  1.406
 N8Y  C9  C8  aromatic  1.372  0.020  1.372
 N8Y  C3  C4  aromatic  1.409  0.020  1.409
 N8Y  C8  C6  aromatic  1.410  0.020  1.410
 N8Y  N2  C1  aromatic  1.319  0.020  1.319
 N8Y  C4  C1  aromatic  1.442  0.020  1.442
 N8Y  C4  C5  aromatic  1.401  0.020  1.401
 N8Y  C1  N1  single    1.337  0.020  1.337
 N8Y  C6  C5  aromatic  1.380  0.020  1.380
 N8Y  C6  O1  single    1.345  0.020  1.345
 N8Y  O1  C7  single    1.415  0.020  1.415
 N8Y  N1  H1  single    0.860  0.020  1.020
 N8Y  N1  H2  single    0.860  0.020  1.020
 N8Y  C2  H3  single    0.930  0.020  1.080
 N8Y  C5  H4  single    0.930  0.020  1.080
 N8Y  C7  H5  single    0.970  0.020  1.090
 N8Y  C7  H6  single    0.970  0.020  1.090
 N8Y  C7  H7  single    0.970  0.020  1.090
 N8Y  C8  H8  single    0.930  0.020  1.080
 N8Y  C9  H9  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
 N8Y  H2  N1  H1  116.71  3.000
 N8Y  H2  N1  C1  122.35  3.000
 N8Y  H1  N1  C1  118.69  3.000
 N8Y  C4  C1  N2  120.71  3.000
 N8Y  C4  C1  N1  121.33  3.000
 N8Y  N2  C1  N1  117.96  3.000
 N8Y  C2  N2  C1  117.79  3.000
 N8Y  H3  C2  N3  116.93  3.000
 N8Y  H3  C2  N2  115.11  3.000
 N8Y  N3  C2  N2  127.96  3.000
 N8Y  C3  N3  C2  115.78  3.000
 N8Y  C9  C3  C4  118.13  3.000
 N8Y  C4  C3  N3  122.33  3.000
 N8Y  C9  C3  N3  119.54  3.000
 N8Y  C5  C4  C3  120.47  3.000
 N8Y  C5  C4  C1  124.12  3.000
 N8Y  C3  C4  C1  115.42  3.000
 N8Y  H4  C5  C6  118.12  3.000
 N8Y  H4  C5  C4  121.51  3.000
 N8Y  C6  C5  C4  120.37  3.000
 N8Y  C8  C6  O1  123.68  3.000
 N8Y  O1  C6  C5  116.87  3.000
 N8Y  C8  C6  C5  119.46  3.000
 N8Y  C7  O1  C6  118.90  3.000
 N8Y  H7  C7  H6  108.89  3.000
 N8Y  H7  C7  H5  108.78  3.000
 N8Y  H6  C7  H5  108.73  3.000
 N8Y  H7  C7  O1  111.94  3.000
 N8Y  H6  C7  O1  111.98  3.000
 N8Y  H5  C7  O1  106.42  3.000
 N8Y  H8  C8  C9  118.60  3.000
 N8Y  H8  C8  C6  121.05  3.000
 N8Y  C9  C8  C6  120.35  3.000
 N8Y  H9  C9  C8  120.08  3.000
 N8Y  H9  C9  C3  118.69  3.000
 N8Y  C8  C9  C3  121.23  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
 N8Y  CONST_01  N3  C2  N2  C1    0.00   0.0  0
 N8Y  CONST_02  N3  C3  C4  C1    0.00   0.0  0
 N8Y  CONST_03  C9  C3  C4  C1  180.00   0.0  0
 N8Y  CONST_04  C6  C5  C4  C1  180.00   0.0  0
 N8Y  CONST_05  C3  N3  C2  N2    0.00   0.0  0
 N8Y  CONST_06  C3  C4  C1  N2    0.00   0.0  0
 N8Y  CONST_07  C5  C4  C1  N2  180.00   0.0  0
 N8Y  CONST_08  C9  C3  N3  C2  180.00   0.0  0
 N8Y  CONST_09  C4  C3  N3  C2    0.00   0.0  0
 N8Y  CONST_10  C4  C1  N2  C2    0.00   0.0  0
 N8Y  CONST_11  C8  C9  C3  N3  180.00   0.0  0
 N8Y  CONST_12  C5  C4  C3  N3  180.00   0.0  0
 N8Y  CONST_13  C6  C8  C9  C3    0.00   0.0  0
 N8Y  CONST_14  C6  C5  C4  C3    0.00   0.0  0
 N8Y  CONST_15  C8  C9  C3  C4    0.00   0.0  0
 N8Y  CONST_16  C8  C6  C5  C4    0.00   0.0  0
 N8Y  CONST_17  C9  C3  C4  C5    0.00   0.0  0
 N8Y  CONST_18  C9  C8  C6  C5    0.00   0.0  0
 N8Y  CONST_19  C2  N2  C1  N1  180.00   0.0  0
 N8Y  CONST_20  C3  C4  C1  N1  180.00   0.0  0
 N8Y  CONST_21  C5  C4  C1  N1    0.00   0.0  0
 N8Y  CONST_22  O1  C6  C5  C4  180.00   0.0  0
 N8Y  CONST_23  C9  C8  C6  O1  180.00   0.0  0
 N8Y  CONST_24  H3  C2  N2  C1  180.00   0.0  0
 N8Y  CONST_25  H4  C5  C4  C1    0.00   0.0  0
 N8Y  CONST_26  H9  C9  C3  N3    0.00   0.0  0
 N8Y  CONST_27  H8  C8  C9  C3  180.00   0.0  0
 N8Y  CONST_28  H1  N1  C1  N2    0.00   0.0  0
 N8Y  CONST_29  H2  N1  C1  N2  180.00   0.0  0
 N8Y  Var_01    C8  C6  O1  C7    0.94  30.0  1
 N8Y  Var_02    H5  C7  O1  C6  179.74  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
 N8Y  plan-1  N1  0.020
 N8Y  plan-1  C1  0.020
 N8Y  plan-1  N2  0.020
 N8Y  plan-1  C2  0.020
 N8Y  plan-1  N3  0.020
 N8Y  plan-1  C3  0.020
 N8Y  plan-1  C4  0.020
 N8Y  plan-1  C5  0.020
 N8Y  plan-1  C6  0.020
 N8Y  plan-1  O1  0.020
 N8Y  plan-1  C8  0.020
 N8Y  plan-1  C9  0.020
 N8Y  plan-1  H3  0.020
 N8Y  plan-1  H4  0.020
 N8Y  plan-1  H8  0.020
 N8Y  plan-1  H9  0.020
 N8Y  plan-2  N1  0.020
 N8Y  plan-2  C1  0.020
 N8Y  plan-2  H1  0.020
 N8Y  plan-2  H2  0.020

