A1IGJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | N1 | doub | 1.30Å | 1.33Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.37Å | Aromatic |
| N2 | C4 | doub | 1.31Å | 1.32Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | C5 | sing | 1.46Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C1 | C6 | sing | 1.53Å | 1.51Å | |
| C3 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.0° | 108.1° |
| C2 | C1 | C6 | 111.0° | 109.3° |
| C2 | C1 | H2 | 109.1° | 109.6° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C1 | C2 | H3 | 109.3° | 109.7° |
| C1 | C2 | H4 | 109.3° | 109.7° |
| C2 | C3 | N1 | 129.3° | 128.6° |
| C2 | C3 | N3 | 122.3° | 124.1° |
| C3 | C2 | H3 | 109.4° | 109.7° |
| C3 | C2 | H4 | 109.3° | 109.7° |
| C3 | N1 | N2 | 107.9° | 109.5° |
| N1 | C3 | N3 | 108.2° | 107.4° |
| N1 | N2 | C4 | 108.0° | 109.7° |
| N2 | C4 | N3 | 108.7° | 107.1° |
| N2 | C4 | H5 | 125.6° | 126.4° |
| C4 | N3 | C5 | 127.9° | 128.8° |
| C4 | N3 | C3 | 107.1° | 106.3° |
| N3 | C4 | H5 | 125.7° | 126.5° |
| N3 | C5 | C6 | 110.8° | 108.7° |
| C5 | N3 | C3 | 124.9° | 124.9° |
| N3 | C5 | H6 | 109.1° | 109.6° |
| N3 | C5 | H7 | 109.1° | 109.6° |
| C5 | C6 | C1 | 111.6° | 109.6° |
| C6 | C5 | H6 | 109.1° | 109.6° |
| C6 | C5 | H7 | 109.1° | 109.6° |
| C5 | C6 | H8 | 108.9° | 109.4° |
| C5 | C6 | H9 | 108.9° | 109.4° |
| C1 | C6 | H8 | 109.0° | 109.5° |
| C1 | C6 | H9 | 109.0° | 109.4° |
| C6 | C1 | H2 | 109.1° | 109.5° |
| C6 | C1 | H1 | 109.1° | 109.5° |
| H6 | C5 | H7 | 109.4° | 109.8° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H3 | 120.1° | 119.6° |
| C1 | C2 | C3 | H4 | 120.1° | 119.6° |
| C1 | C2 | C3 | N1 | 165.0° | 164.1° |
| C2 | C1 | C6 | C5 | 63.0° | 69.5° |
| C2 | C1 | C6 | H2 | 120.3° | 120.0° |
| C2 | C1 | C6 | H1 | 120.2° | 119.9° |
| C1 | C2 | C3 | N3 | 19.9° | 15.9° |
| C2 | C1 | C6 | H8 | 57.3° | 170.6° |
| C2 | C1 | C6 | H9 | 176.7° | 50.5° |
| C2 | C1 | H2 | H1 | 119.3° | 120.1° |
| C1 | C2 | H3 | H4 | 119.7° | 120.7° |
| C2 | C3 | N1 | N3 | 175.6° | 180.0° |
| C2 | C3 | N1 | N2 | 179.0° | 179.9° |
| C2 | C3 | N3 | C4 | 179.9° | 179.9° |
| C2 | C3 | N3 | C5 | 4.5° | 0.2° |
| C3 | C2 | C1 | C6 | 47.9° | 48.7° |
| C3 | C2 | C1 | H2 | 72.4° | 71.2° |
| C3 | C2 | C1 | H1 | 168.1° | 168.7° |
| C3 | C2 | H3 | H4 | 119.7° | 120.7° |
| C3 | N1 | N2 | C4 | 1.5° | 0.1° |
| N1 | C3 | N3 | C4 | 3.9° | 0.1° |
| N1 | C3 | N3 | C5 | 179.5° | 179.8° |
| N1 | C3 | C2 | H3 | 74.9° | 44.5° |
| N1 | C3 | C2 | H4 | 44.9° | 76.2° |
| N1 | N2 | C4 | N3 | 0.9° | 0.0° |
| N2 | N1 | C3 | N3 | 3.3° | 0.1° |
| N1 | N2 | C4 | H5 | 179.1° | 180.0° |
| N2 | C4 | N3 | H5 | 180.0° | 179.9° |
| N2 | C4 | N3 | C5 | 178.4° | 179.9° |
| N2 | C4 | N3 | C3 | 2.9° | 0.1° |
| C4 | N3 | C5 | C3 | 174.7° | 180.0° |
| C4 | N3 | C5 | C6 | 168.6° | 162.9° |
| C4 | N3 | C5 | H6 | 48.4° | 77.4° |
| C4 | N3 | C5 | H7 | 71.2° | 43.1° |
| N3 | C5 | C6 | H6 | 120.2° | 119.8° |
| N3 | C5 | C6 | H7 | 120.2° | 119.7° |
| N3 | C5 | C6 | C1 | 44.8° | 50.3° |
| C5 | N3 | C4 | H5 | 1.6° | 0.1° |
| N3 | C5 | H6 | H7 | 119.4° | 120.4° |
| N3 | C5 | C6 | H8 | 75.5° | 170.3° |
| N3 | C5 | C6 | H9 | 165.2° | 69.7° |
| C5 | C6 | C1 | H8 | 120.3° | 120.0° |
| C5 | C6 | C1 | H9 | 120.3° | 120.0° |
| C6 | C5 | N3 | C3 | 16.6° | 17.1° |
| C6 | C5 | H6 | H7 | 119.4° | 120.4° |
| C5 | C6 | H8 | H9 | 119.0° | 119.9° |
| C5 | C6 | C1 | H2 | 57.3° | 50.6° |
| C5 | C6 | C1 | H1 | 176.8° | 170.6° |
| C1 | C6 | C5 | H6 | 165.0° | 69.5° |
| C1 | C6 | C5 | H7 | 75.4° | 170.1° |
| C1 | C6 | H8 | H9 | 119.1° | 120.0° |
| C6 | C1 | H2 | H1 | 119.3° | 120.0° |
| C6 | C1 | C2 | H3 | 72.2° | 168.3° |
| C6 | C1 | C2 | H4 | 168.0° | 70.9° |
| C3 | N3 | C4 | H5 | 177.1° | 180.0° |
| C3 | N3 | C5 | H6 | 136.9° | 102.7° |
| C3 | N3 | C5 | H7 | 103.6° | 136.8° |
| N3 | C3 | C2 | H3 | 100.2° | 135.5° |
| N3 | C3 | C2 | H4 | 140.0° | 103.8° |
| H6 | C5 | C6 | H8 | 44.7° | 50.6° |
| H6 | C5 | C6 | H9 | 74.6° | 170.5° |
| H7 | C5 | C6 | H8 | 164.3° | 69.9° |
| H7 | C5 | C6 | H9 | 44.9° | 50.1° |
| H8 | C6 | C1 | H2 | 177.6° | 69.4° |
| H8 | C6 | C1 | H1 | 62.9° | 50.6° |
| H9 | C6 | C1 | H2 | 63.1° | 170.6° |
| H9 | C6 | C1 | H1 | 56.4° | 69.4° |
| H2 | C1 | C2 | H3 | 167.5° | 48.4° |
| H2 | C1 | C2 | H4 | 47.7° | 169.1° |
| H1 | C1 | C2 | H3 | 48.0° | 71.7° |
| H1 | C1 | C2 | H4 | 71.8° | 49.1° |
