ZZ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C3 | sing | 1.38Å | 1.35Å | |
| C3 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O1 | sing | 1.35Å | 1.37Å | |
| C5 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| O1 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C8 | sing | 1.43Å | 1.43Å | |
| N2 | H21N | sing | 0.97Å | 1.00Å | |
| N2 | H22N | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C8 | H83C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C3 | N3 | 119.7° | 119.1° |
| N2 | C3 | N1 | 119.6° | 119.2° |
| C3 | N2 | H21N | 109.5° | 120.1° |
| C3 | N2 | H22N | 109.4° | 120.0° |
| N3 | C3 | N1 | 120.7° | 121.6° |
| C3 | N3 | C4 | 120.6° | 120.7° |
| C3 | N1 | C2 | 120.5° | 120.9° |
| N3 | C4 | C5 | 119.6° | 119.0° |
| N3 | C4 | O1 | 120.2° | 120.5° |
| C5 | C4 | O1 | 120.2° | 120.5° |
| C4 | C5 | C2 | 118.9° | 118.5° |
| C4 | C5 | H5 | 120.5° | 120.7° |
| C4 | O1 | C6 | 120.0° | 117.0° |
| C5 | C2 | C1 | 120.2° | 120.4° |
| C5 | C2 | N1 | 119.7° | 119.3° |
| C2 | C5 | H5 | 120.5° | 120.7° |
| C1 | C2 | N1 | 120.1° | 120.4° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.4° | 109.5° |
| O1 | C6 | C7 | 109.5° | 109.4° |
| O1 | C6 | H61C | 109.5° | 109.5° |
| O1 | C6 | H62C | 109.5° | 109.4° |
| C6 | C7 | O2 | 109.5° | 109.5° |
| C7 | C6 | H61C | 109.5° | 109.5° |
| C7 | C6 | H62C | 109.5° | 109.5° |
| C6 | C7 | H71C | 109.5° | 109.5° |
| C6 | C7 | H72C | 109.5° | 109.5° |
| C7 | O2 | C8 | 111.8° | 114.0° |
| O2 | C7 | H71C | 109.5° | 109.5° |
| O2 | C7 | H72C | 109.5° | 109.5° |
| O2 | C8 | H81C | 109.5° | 109.5° |
| O2 | C8 | H82C | 109.5° | 109.4° |
| O2 | C8 | H83C | 109.4° | 109.4° |
| H21N | N2 | H22N | 109.5° | 120.0° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.5° | 109.4° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H81C | C8 | H83C | 109.5° | 109.5° |
| H82C | C8 | H83C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | N3 | N1 | 180.0° | 179.7° |
| N2 | C3 | N3 | C4 | 180.0° | 180.0° |
| N2 | C3 | N1 | C2 | 180.0° | 179.7° |
| C3 | N2 | H21N | H22N | 120.0° | 179.7° |
| C3 | N3 | C4 | C5 | 0.0° | 0.0° |
| C3 | N3 | C4 | O1 | 180.0° | 180.0° |
| N3 | C3 | N1 | C2 | 0.0° | 0.6° |
| N3 | C3 | N2 | H21N | 18.2° | 0.0° |
| N3 | C3 | N2 | H22N | 138.3° | 179.7° |
| N1 | C3 | N3 | C4 | 0.0° | 0.3° |
| C3 | N1 | C2 | C5 | 0.0° | 0.6° |
| C3 | N1 | C2 | C1 | 180.0° | 179.8° |
| N1 | C3 | N2 | H21N | 161.8° | 179.7° |
| N1 | C3 | N2 | H22N | 41.8° | 0.5° |
| N3 | C4 | C5 | O1 | 180.0° | 180.0° |
| N3 | C4 | C5 | C2 | 0.0° | 0.0° |
| N3 | C4 | O1 | C6 | 142.8° | 0.0° |
| N3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C4 | C5 | C2 | H5 | 180.0° | 179.9° |
| C4 | C5 | C2 | C1 | 180.0° | 180.0° |
| C4 | C5 | C2 | N1 | 0.0° | 0.3° |
| C5 | C4 | O1 | C6 | 37.1° | 180.0° |
| O1 | C4 | C5 | C2 | 180.0° | 179.9° |
| C4 | O1 | C6 | C7 | 15.0° | 180.0° |
| O1 | C4 | C5 | H5 | 0.0° | 0.1° |
| C4 | O1 | C6 | H61C | 105.0° | 60.0° |
| C4 | O1 | C6 | H62C | 135.0° | 60.0° |
| C5 | C2 | C1 | N1 | 180.0° | 179.6° |
| C5 | C2 | C1 | H11C | 154.9° | 90.0° |
| C5 | C2 | C1 | H12C | 85.1° | 150.0° |
| C5 | C2 | C1 | H13C | 34.9° | 30.1° |
| C1 | C2 | C5 | H5 | 0.0° | 0.2° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| N1 | C2 | C5 | H5 | 180.0° | 179.8° |
| N1 | C2 | C1 | H11C | 25.1° | 89.6° |
| N1 | C2 | C1 | H12C | 94.9° | 30.3° |
| N1 | C2 | C1 | H13C | 145.1° | 150.3° |
| O1 | C6 | C7 | H61C | 120.0° | 120.0° |
| O1 | C6 | C7 | H62C | 120.0° | 119.9° |
| O1 | C6 | C7 | O2 | 92.5° | 65.0° |
| O1 | C6 | H61C | H62C | 120.0° | 120.0° |
| O1 | C6 | C7 | H71C | 27.5° | 174.9° |
| O1 | C6 | C7 | H72C | 147.5° | 55.0° |
| C6 | C7 | O2 | H71C | 120.0° | 120.0° |
| C6 | C7 | O2 | H72C | 120.0° | 120.0° |
| C6 | C7 | O2 | C8 | 134.2° | 179.9° |
| C7 | C6 | H61C | H62C | 120.0° | 120.1° |
| C6 | C7 | H71C | H72C | 120.0° | 119.9° |
| O2 | C7 | C6 | H61C | 147.5° | 55.0° |
| O2 | C7 | C6 | H62C | 27.5° | 175.1° |
| O2 | C7 | H71C | H72C | 120.0° | 120.0° |
| C7 | O2 | C8 | H81C | 34.2° | 59.9° |
| C7 | O2 | C8 | H82C | 85.8° | 60.0° |
| C7 | O2 | C8 | H83C | 154.2° | 180.0° |
| C8 | O2 | C7 | H71C | 14.2° | 59.9° |
| C8 | O2 | C7 | H72C | 105.8° | 60.1° |
| O2 | C8 | H81C | H82C | 120.0° | 119.9° |
| O2 | C8 | H81C | H83C | 120.0° | 120.0° |
| O2 | C8 | H82C | H83C | 119.9° | 119.9° |
| H11C | C1 | H12C | H13C | 120.0° | 120.1° |
| H61C | C6 | C7 | H71C | 92.5° | 65.1° |
| H61C | C6 | C7 | H72C | 27.5° | 175.0° |
| H62C | C6 | C7 | H71C | 147.5° | 55.0° |
| H62C | C6 | C7 | H72C | 92.5° | 64.9° |
| H81C | C8 | H82C | H83C | 120.0° | 120.1° |
