# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 23:36:16 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: N~2~,N~2~-diethylquinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)c1nc(N)c2ccccc2n1
#
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
 2NY  2NY  N~2~,N~2~-diethylquinazoline-2,4-diamine  ligand  32  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2NY
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
 2NY  CAA  C  CH3   0  -0.665   3.5472   1.3916   0.8782
 2NY  CAH  C  CH2   0  -0.296   3.1713   0.8980  -0.5125
 2NY  NAP  N  NT    0  -0.488   2.2306  -0.2096  -0.5217
 2NY  CAI  C  CH2   0  -0.297   2.7499  -1.5645  -0.5774
 2NY  CAB  C  CH3   0  -0.662   2.9757  -2.2074   0.7846
 2NY  C2   C  CR6   0   0.624   0.9060  -0.0011  -0.3272
 2NY  N1   N  N     0  -0.513   0.5206   1.2892  -0.2221
 2NY  N3   N  N     0  -0.540   0.1123  -1.0549  -0.2665
 2NY  C4   C  CR66  0   0.254  -1.2041  -0.8123  -0.0952
 2NY  CAF  C  CR16  0  -0.326  -2.1028  -1.9017  -0.0287
 2NY  CAD  C  CR16  0  -0.246  -3.4466  -1.6911   0.1473
 2NY  CAE  C  CR16  0  -0.277  -3.9642  -0.3895   0.2629
 2NY  CAG  C  CR16  0  -0.295  -3.1116   0.6856   0.2010
 2NY  C5   C  CR66  0  -0.061  -1.7317   0.4919   0.0236
 2NY  C6   C  CR6   0   0.476  -0.7554   1.5496  -0.0527
 2NY  NAC  N  NH2   0  -0.827  -1.1178   2.8336   0.0383
 2NY  H1   H  HCH3  0   0.224   4.0002   0.6007   1.4757
 2NY  H2   H  HCH3  0   0.226   4.2673   2.2075   0.8042
 2NY  H3   H  HCH3  0   0.230   2.6716   1.7635   1.4093
 2NY  H4   H  HCH2  0   0.241   2.7635   1.7235  -1.0948
 2NY  H5   H  HCH2  0   0.236   4.0657   0.5597  -1.0375
 2NY  H6   H  HCH2  0   0.240   2.0668  -2.1804  -1.1608
 2NY  H7   H  HCH2  0   0.236   3.6910  -1.5281  -1.1282
 2NY  H8   H  HCH3  0   0.229   2.0495  -2.2415   1.3572
 2NY  H9   H  HCH3  0   0.225   3.3313  -3.2312   0.6598
 2NY  H10  H  HCH3  0   0.223   3.7217  -1.6665   1.3676
 2NY  H11  H  HCR6  0   0.250  -1.7041  -2.9042  -0.1210
 2NY  H12  H  HCR6  0   0.259  -4.1193  -2.5378   0.1970
 2NY  H13  H  HCR6  0   0.257  -5.0261  -0.2370   0.3986
 2NY  H14  H  HCR6  0   0.248  -3.5255   1.6824   0.2906
 2NY  H15  H  HNH2  0   0.401  -0.4088   3.5464   0.0187
 2NY  H16  H  HNH2  0   0.414  -2.0580   3.1225   0.2348

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
 2NY  NAC  C6   single    1.337  0.020  1.337
 2NY  CAH  CAA  single    1.523  0.020  1.523
 2NY  CAH  NAP  single    1.453  0.020  1.453
 2NY  N1   C6   aromatic  1.313  0.020  1.313
 2NY  N1   C2   aromatic  1.351  0.020  1.351
 2NY  C6   C5   aromatic  1.441  0.020  1.441
 2NY  NAP  C2   single    1.355  0.020  1.355
 2NY  NAP  CAI  single    1.452  0.020  1.452
 2NY  C2   N3   aromatic  1.321  0.020  1.321
 2NY  CAB  CAI  single    1.523  0.020  1.523
 2NY  C5   CAG  aromatic  1.405  0.020  1.405
 2NY  C5   C4   aromatic  1.412  0.020  1.412
 2NY  CAG  CAE  aromatic  1.374  0.020  1.374
 2NY  N3   C4   aromatic  1.349  0.020  1.349
 2NY  C4   CAF  aromatic  1.414  0.020  1.414
 2NY  CAE  CAD  aromatic  1.405  0.020  1.405
 2NY  CAF  CAD  aromatic  1.372  0.020  1.372
 2NY  CAA  H1   single    0.970  0.020  1.090
 2NY  CAA  H2   single    0.970  0.020  1.090
 2NY  CAA  H3   single    0.970  0.020  1.090
 2NY  CAH  H4   single    0.970  0.020  1.090
 2NY  CAH  H5   single    0.970  0.020  1.090
 2NY  CAI  H6   single    0.970  0.020  1.090
 2NY  CAI  H7   single    0.970  0.020  1.090
 2NY  CAB  H8   single    0.970  0.020  1.090
 2NY  CAB  H9   single    0.970  0.020  1.090
 2NY  CAB  H10  single    0.970  0.020  1.090
 2NY  CAF  H11  single    0.930  0.020  1.080
 2NY  CAD  H12  single    0.930  0.020  1.080
 2NY  CAE  H13  single    0.930  0.020  1.080
 2NY  CAG  H14  single    0.930  0.020  1.080
 2NY  NAC  H15  single    0.860  0.020  1.020
 2NY  NAC  H16  single    0.860  0.020  1.020

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
 2NY  H3   CAA  H2   107.96  3.000
 2NY  H3   CAA  H1   108.34  3.000
 2NY  H2   CAA  H1   107.79  3.000
 2NY  H3   CAA  CAH  110.94  3.000
 2NY  H2   CAA  CAH  110.09  3.000
 2NY  H1   CAA  CAH  111.59  3.000
 2NY  H5   CAH  H4   106.54  3.000
 2NY  H5   CAH  NAP  106.93  3.000
 2NY  H4   CAH  NAP  109.38  3.000
 2NY  H5   CAH  CAA  109.74  3.000
 2NY  H4   CAH  CAA  109.57  3.000
 2NY  NAP  CAH  CAA  114.37  3.000
 2NY  C2   NAP  CAI  119.91  3.000
 2NY  CAI  NAP  CAH  118.68  3.000
 2NY  C2   NAP  CAH  120.97  3.000
 2NY  H7   CAI  H6   106.82  3.000
 2NY  H7   CAI  CAB  109.74  3.000
 2NY  H6   CAI  CAB  109.47  3.000
 2NY  H7   CAI  NAP  107.26  3.000
 2NY  H6   CAI  NAP  108.90  3.000
 2NY  CAB  CAI  NAP  114.37  3.000
 2NY  H10  CAB  H9   107.68  3.000
 2NY  H10  CAB  H8   108.43  3.000
 2NY  H9   CAB  H8   107.93  3.000
 2NY  H10  CAB  CAI  111.73  3.000
 2NY  H9   CAB  CAI  110.01  3.000
 2NY  H8   CAB  CAI  110.93  3.000
 2NY  N3   C2   N1   125.96  3.000
 2NY  N3   C2   NAP  118.12  3.000
 2NY  N1   C2   NAP  115.92  3.000
 2NY  C6   N1   C2   118.47  3.000
 2NY  C4   N3   C2   116.66  3.000
 2NY  C5   C4   CAF  118.05  3.000
 2NY  CAF  C4   N3   119.18  3.000
 2NY  C5   C4   N3   122.77  3.000
 2NY  H11  CAF  CAD  120.92  3.000
 2NY  H11  CAF  C4   118.38  3.000
 2NY  CAD  CAF  C4   120.70  3.000
 2NY  H12  CAD  CAE  119.45  3.000
 2NY  H12  CAD  CAF  119.65  3.000
 2NY  CAE  CAD  CAF  120.90  3.000
 2NY  H13  CAE  CAG  120.32  3.000
 2NY  H13  CAE  CAD  120.17  3.000
 2NY  CAG  CAE  CAD  119.51  3.000
 2NY  H14  CAG  C5   120.85  3.000
 2NY  H14  CAG  CAE  118.65  3.000
 2NY  C5   CAG  CAE  120.50  3.000
 2NY  C6   C5   CAG  124.81  3.000
 2NY  CAG  C5   C4   120.34  3.000
 2NY  C6   C5   C4   114.85  3.000
 2NY  NAC  C6   C5   121.16  3.000
 2NY  C5   C6   N1   121.29  3.000
 2NY  NAC  C6   N1   117.55  3.000
 2NY  H16  NAC  H15  117.42  3.000
 2NY  H16  NAC  C6   122.95  3.000
 2NY  H15  NAC  C6   119.23  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
 2NY  CONST_01  C5   C6   N1   C2     0.00   0.0  0
 2NY  CONST_02  C5   C4   N3   C2     0.00   0.0  0
 2NY  CONST_03  CAF  C4   N3   C2   180.00   0.0  0
 2NY  CONST_04  CAG  C5   C6   N1   180.00   0.0  0
 2NY  CONST_05  C4   C5   C6   N1     0.00   0.0  0
 2NY  CONST_06  C4   N3   C2   N1     0.00   0.0  0
 2NY  CONST_07  C6   N1   C2   N3     0.00   0.0  0
 2NY  CONST_08  C6   C5   C4   N3     0.00   0.0  0
 2NY  CONST_09  CAG  C5   C4   N3   180.00   0.0  0
 2NY  CONST_10  CAD  CAF  C4   N3   180.00   0.0  0
 2NY  CONST_11  CAE  CAG  C5   C4     0.00   0.0  0
 2NY  CONST_12  CAE  CAD  CAF  C4     0.00   0.0  0
 2NY  CONST_13  C6   C5   C4   CAF  180.00   0.0  0
 2NY  CONST_14  CAG  C5   C4   CAF    0.00   0.0  0
 2NY  CONST_15  CAG  CAE  CAD  CAF    0.00   0.0  0
 2NY  CONST_16  C5   CAG  CAE  CAD    0.00   0.0  0
 2NY  CONST_17  C5   C4   CAF  CAD    0.00   0.0  0
 2NY  CONST_18  C6   C5   CAG  CAE  180.00   0.0  0
 2NY  CONST_19  C6   N1   C2   NAP  180.00   0.0  0
 2NY  CONST_20  C4   N3   C2   NAP  180.00   0.0  0
 2NY  CONST_21  NAC  C6   N1   C2   180.00   0.0  0
 2NY  CONST_22  NAC  C6   C5   C4   180.00   0.0  0
 2NY  CONST_23  NAC  C6   C5   CAG    0.00   0.0  0
 2NY  CONST_24  H11  CAF  C4   N3     0.00   0.0  0
 2NY  CONST_25  H14  CAG  C5   C4   180.00   0.0  0
 2NY  CONST_26  H12  CAD  CAF  C4   180.00   0.0  0
 2NY  CONST_27  H13  CAE  CAD  CAF  180.00   0.0  0
 2NY  CONST_28  N1   C2   NAP  CAH    0.00   0.0  0
 2NY  CONST_29  N3   C2   NAP  CAH  180.00   0.0  0
 2NY  CONST_30  N1   C2   NAP  CAI  180.00   0.0  0
 2NY  CONST_31  N3   C2   NAP  CAI    0.00   0.0  0
 2NY  CONST_32  H15  NAC  C6   N1     0.00   0.0  0
 2NY  CONST_33  H16  NAC  C6   N1   180.00   0.0  0
 2NY  Var_01    C2   NAP  CAH  CAA   78.77  30.0  3
 2NY  Var_02    H1   CAA  CAH  NAP   59.30  30.0  3
 2NY  Var_03    H8   CAB  CAI  NAP   58.67  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
 2NY  plan-1  NAP  0.020
 2NY  plan-1  C2   0.020
 2NY  plan-1  N1   0.020
 2NY  plan-1  N3   0.020
 2NY  plan-1  C4   0.020
 2NY  plan-1  CAF  0.020
 2NY  plan-1  CAD  0.020
 2NY  plan-1  CAE  0.020
 2NY  plan-1  CAG  0.020
 2NY  plan-1  C5   0.020
 2NY  plan-1  C6   0.020
 2NY  plan-1  NAC  0.020
 2NY  plan-1  H11  0.020
 2NY  plan-1  H12  0.020
 2NY  plan-1  H13  0.020
 2NY  plan-1  H14  0.020
 2NY  plan-2  CAH  0.020
 2NY  plan-2  NAP  0.020
 2NY  plan-2  CAI  0.020
 2NY  plan-2  C2   0.020
 2NY  plan-3  C6   0.020
 2NY  plan-3  NAC  0.020
 2NY  plan-3  H15  0.020
 2NY  plan-3  H16  0.020

