TI9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.54Å | 1.51Å | |
| C13 | C9 | sing | 1.54Å | 1.49Å | |
| C12 | C11 | sing | 1.54Å | 1.48Å | |
| C9 | N10 | sing | 1.48Å | 1.41Å | |
| C9 | C8 | sing | 1.47Å | 1.50Å | |
| C11 | N10 | sing | 1.49Å | 1.44Å | |
| C8 | C7 | trip | 1.17Å | 1.20Å | |
| C7 | C5 | sing | 1.43Å | 1.50Å | |
| C5 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.35Å | Aromatic |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| N10 | HN10 | sing | 1.01Å | 1.00Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C9 | 98.7° | 105.1° |
| C13 | C12 | C11 | 103.6° | 105.0° |
| C12 | C13 | H131 | 112.1° | 110.3° |
| C12 | C13 | H132 | 112.1° | 110.3° |
| C13 | C12 | H121 | 110.9° | 110.3° |
| C13 | C12 | H122 | 110.9° | 110.3° |
| C13 | C9 | N10 | 104.9° | 104.6° |
| C13 | C9 | C8 | 113.8° | 110.4° |
| C9 | C13 | H131 | 112.1° | 110.3° |
| C9 | C13 | H132 | 112.1° | 110.3° |
| C13 | C9 | H14 | 110.5° | 110.4° |
| C12 | C11 | N10 | 108.5° | 104.6° |
| C11 | C12 | H121 | 110.9° | 110.3° |
| C11 | C12 | H122 | 110.9° | 110.3° |
| C12 | C11 | H112 | 109.7° | 110.4° |
| C12 | C11 | H111 | 109.7° | 110.5° |
| N10 | C9 | C8 | 105.6° | 110.4° |
| C9 | N10 | C11 | 101.9° | 104.2° |
| C9 | N10 | HN10 | 111.3° | 111.0° |
| N10 | C9 | H14 | 111.6° | 110.4° |
| C9 | C8 | C7 | 177.7° | 180.0° |
| C8 | C9 | H14 | 110.3° | 110.4° |
| N10 | C11 | H112 | 109.7° | 110.4° |
| N10 | C11 | H111 | 109.7° | 110.4° |
| C11 | N10 | HN10 | 111.3° | 111.0° |
| C8 | C7 | C5 | 175.3° | 179.9° |
| C7 | C5 | C4 | 118.5° | 120.6° |
| C7 | C5 | C6 | 121.1° | 120.6° |
| C4 | C5 | C6 | 120.3° | 118.8° |
| C5 | C4 | N3 | 119.9° | 120.6° |
| C5 | C4 | H4 | 120.1° | 119.7° |
| C5 | C6 | C1 | 118.1° | 118.3° |
| C5 | C6 | H6 | 121.0° | 120.8° |
| C4 | N3 | C2 | 121.6° | 121.9° |
| N3 | C4 | H4 | 120.1° | 119.7° |
| C6 | C1 | C2 | 119.2° | 119.3° |
| C1 | C6 | H6 | 120.9° | 120.9° |
| C6 | C1 | H1 | 120.4° | 120.3° |
| N3 | C2 | C1 | 120.8° | 121.1° |
| N3 | C2 | H2 | 119.6° | 119.5° |
| C2 | C1 | H1 | 120.4° | 120.4° |
| C1 | C2 | H2 | 119.6° | 119.5° |
| H131 | C13 | H132 | 109.5° | 110.3° |
| H121 | C12 | H122 | 109.5° | 110.4° |
| H112 | C11 | H111 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C9 | H131 | 118.2° | 118.9° |
| C12 | C13 | C9 | H132 | 118.2° | 118.9° |
| C13 | C12 | C11 | H121 | 119.0° | 118.9° |
| C13 | C12 | C11 | H122 | 119.1° | 118.9° |
| C12 | C13 | C9 | N10 | 46.8° | 23.8° |
| C12 | C13 | C9 | C8 | 68.0° | 142.6° |
| C13 | C12 | C11 | N10 | 5.4° | 23.9° |
| C12 | C13 | H131 | H132 | 125.0° | 122.2° |
| C13 | C12 | H121 | H122 | 122.7° | 122.2° |
| C13 | C12 | C11 | H112 | 125.3° | 142.7° |
| C13 | C12 | C11 | H111 | 114.4° | 95.0° |
| C12 | C13 | C9 | H14 | 167.3° | 94.9° |
| C9 | C13 | C12 | C11 | 30.2° | 0.0° |
| C13 | C9 | N10 | C8 | 120.5° | 118.8° |
| C13 | C9 | N10 | H14 | 119.7° | 118.8° |
| C13 | C9 | C8 | H14 | 124.8° | 122.4° |
| C13 | C9 | N10 | C11 | 44.1° | 39.5° |
| C13 | C9 | C8 | C7 | 60.5° | 152.6° |
| C9 | C13 | H131 | H132 | 125.0° | 122.2° |
| C9 | C13 | C12 | H121 | 88.9° | 118.9° |
| C9 | C13 | C12 | H122 | 149.2° | 118.9° |
| C13 | C9 | N10 | HN10 | 74.6° | 159.0° |
| C12 | C11 | N10 | C9 | 23.3° | 39.5° |
| C12 | C11 | N10 | H112 | 119.9° | 118.8° |
| C12 | C11 | N10 | H111 | 119.9° | 118.9° |
| C11 | C12 | C13 | H131 | 88.0° | 118.9° |
| C11 | C12 | C13 | H132 | 148.4° | 118.9° |
| C11 | C12 | H121 | H122 | 122.7° | 122.2° |
| C12 | C11 | H112 | H111 | 120.4° | 122.4° |
| C12 | C11 | N10 | HN10 | 95.4° | 159.1° |
| N10 | C9 | C8 | H14 | 120.7° | 122.4° |
| C9 | N10 | C11 | HN10 | 118.8° | 119.6° |
| N10 | C9 | C8 | C7 | 53.9° | 37.4° |
| N10 | C9 | C13 | H131 | 71.4° | 142.8° |
| N10 | C9 | C13 | H132 | 165.1° | 95.1° |
| C9 | N10 | C11 | H112 | 96.5° | 158.3° |
| C9 | N10 | C11 | H111 | 143.2° | 79.4° |
| C8 | C9 | N10 | C11 | 76.3° | 158.3° |
| C9 | C8 | C7 | C5 | 48.6° | 178.0° |
| C8 | C9 | C13 | H131 | 173.8° | 98.4° |
| C8 | C9 | C13 | H132 | 50.2° | 23.7° |
| C8 | C9 | N10 | HN10 | 164.9° | 82.2° |
| N10 | C11 | C12 | H121 | 113.6° | 95.0° |
| N10 | C11 | C12 | H122 | 124.5° | 142.7° |
| N10 | C11 | H112 | H111 | 120.4° | 122.4° |
| C11 | N10 | C9 | H14 | 163.9° | 79.3° |
| C8 | C7 | C5 | C4 | 49.9° | 154.6° |
| C8 | C7 | C5 | C6 | 131.4° | 25.7° |
| C7 | C8 | C9 | H14 | 174.7° | 85.0° |
| C7 | C5 | C4 | C6 | 178.6° | 179.7° |
| C7 | C5 | C4 | N3 | 179.0° | 179.9° |
| C7 | C5 | C6 | C1 | 178.5° | 180.0° |
| C7 | C5 | C6 | H6 | 1.5° | 0.0° |
| C7 | C5 | C4 | H4 | 1.0° | 0.0° |
| C5 | C4 | N3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.2° |
| C5 | C4 | N3 | C2 | 0.4° | 0.1° |
| C4 | C5 | C6 | H6 | 179.9° | 179.8° |
| C6 | C5 | C4 | N3 | 0.3° | 0.2° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.1° |
| C5 | C6 | C1 | H1 | 179.7° | 180.0° |
| C6 | C5 | C4 | H4 | 179.7° | 179.8° |
| C4 | N3 | C2 | C1 | 0.2° | 0.4° |
| C4 | N3 | C2 | H2 | 179.8° | 180.0° |
| C6 | C1 | C2 | N3 | 0.2° | 0.4° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| N3 | C2 | C1 | H2 | 180.0° | 179.6° |
| N3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C2 | N3 | C4 | H4 | 179.6° | 179.9° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| H131 | C13 | C12 | H121 | 152.9° | 122.2° |
| H131 | C13 | C12 | H122 | 31.0° | 0.0° |
| H131 | C13 | C9 | H14 | 49.1° | 24.0° |
| H132 | C13 | C12 | H121 | 29.4° | 0.1° |
| H132 | C13 | C12 | H122 | 92.5° | 122.2° |
| H132 | C13 | C9 | H14 | 74.5° | 146.1° |
| H121 | C12 | C11 | H112 | 6.3° | 23.8° |
| H121 | C12 | C11 | H111 | 126.5° | 146.2° |
| H122 | C12 | C11 | H112 | 115.6° | 98.5° |
| H122 | C12 | C11 | H111 | 4.6° | 23.9° |
| H112 | C11 | N10 | HN10 | 144.7° | 82.2° |
| H111 | C11 | N10 | HN10 | 24.5° | 40.2° |
| HN10 | N10 | C9 | H14 | 45.1° | 40.2° |
| H6 | C6 | C1 | H1 | 0.3° | 0.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.1° |
