TI4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C11 | C10 | sing | 1.53Å | 1.50Å | |
| C12 | C7 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.49Å | |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | N8 | sing | 1.47Å | 1.48Å | |
| C1 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C10 | C15 | sing | 1.53Å | 1.50Å | |
| C9 | N8 | sing | 1.47Å | 1.47Å | |
| N8 | C16 | sing | 1.47Å | 1.48Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | C16 | sing | 1.53Å | 1.50Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N3 | C2 | 114.4° | 121.7° |
| N3 | C4 | C5 | 125.7° | 120.7° |
| N3 | C4 | H4 | 117.2° | 119.6° |
| N3 | C2 | C1 | 124.8° | 120.7° |
| N3 | C2 | H2 | 117.6° | 119.6° |
| C4 | C5 | C7 | 117.9° | 120.4° |
| C4 | C5 | C6 | 118.1° | 119.2° |
| C5 | C4 | H4 | 117.2° | 119.6° |
| C12 | C11 | C10 | 109.6° | 109.0° |
| C11 | C12 | C7 | 104.6° | 109.1° |
| C11 | C12 | C13 | 106.5° | 109.2° |
| C12 | C11 | H113 | 109.5° | 109.6° |
| C12 | C11 | H112 | 109.4° | 109.6° |
| C11 | C12 | H12 | 110.0° | 109.7° |
| C11 | C10 | C9 | 112.1° | 109.1° |
| C11 | C10 | C15 | 107.9° | 109.2° |
| C11 | C10 | H10 | 109.5° | 110.2° |
| C10 | C11 | H113 | 109.4° | 109.5° |
| C10 | C11 | H112 | 109.4° | 109.6° |
| C7 | C12 | C13 | 116.1° | 109.1° |
| C12 | C7 | C5 | 111.9° | 109.5° |
| C12 | C7 | N8 | 108.7° | 109.4° |
| C12 | C7 | H7 | 106.4° | 109.5° |
| C7 | C12 | H12 | 109.7° | 109.7° |
| C12 | C13 | C14 | 109.3° | 109.0° |
| C13 | C12 | H12 | 109.7° | 110.2° |
| C12 | C13 | H133 | 109.5° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.6° |
| C2 | C1 | C6 | 118.8° | 119.2° |
| C2 | C1 | H1 | 120.6° | 120.4° |
| C1 | C2 | H2 | 117.6° | 119.7° |
| C7 | C5 | C6 | 124.0° | 120.4° |
| C5 | C7 | N8 | 115.9° | 109.5° |
| C5 | C7 | H7 | 106.6° | 109.5° |
| C5 | C6 | C1 | 118.3° | 118.4° |
| C5 | C6 | H6 | 120.9° | 120.8° |
| C7 | N8 | C9 | 106.5° | 111.1° |
| C7 | N8 | C16 | 113.9° | 111.1° |
| N8 | C7 | H7 | 106.7° | 109.5° |
| C6 | C1 | H1 | 120.6° | 120.4° |
| C1 | C6 | H6 | 120.8° | 120.8° |
| C13 | C14 | C15 | 107.9° | 109.1° |
| C13 | C14 | C16 | 109.4° | 109.1° |
| C14 | C13 | H133 | 109.5° | 109.6° |
| C14 | C13 | H132 | 109.5° | 109.5° |
| C13 | C14 | H14 | 109.9° | 109.7° |
| C9 | C10 | C15 | 108.5° | 109.1° |
| C10 | C9 | N8 | 108.7° | 109.4° |
| C10 | C9 | H92 | 109.6° | 109.5° |
| C10 | C9 | H93 | 109.7° | 109.6° |
| C9 | C10 | H10 | 109.4° | 109.7° |
| C10 | C15 | C14 | 109.2° | 109.0° |
| C15 | C10 | H10 | 109.5° | 109.6° |
| C10 | C15 | H152 | 109.5° | 109.6° |
| C10 | C15 | H153 | 109.5° | 109.5° |
| C9 | N8 | C16 | 109.9° | 111.1° |
| N8 | C9 | H92 | 109.7° | 109.5° |
| N8 | C9 | H93 | 109.7° | 109.5° |
| N8 | C16 | C14 | 110.4° | 109.4° |
| N8 | C16 | H163 | 109.2° | 109.5° |
| N8 | C16 | H162 | 109.2° | 109.5° |
| C15 | C14 | C16 | 109.9° | 109.1° |
| C15 | C14 | H14 | 109.8° | 110.2° |
| C14 | C15 | H152 | 109.6° | 109.5° |
| C14 | C15 | H153 | 109.5° | 109.5° |
| C16 | C14 | H14 | 109.9° | 109.7° |
| C14 | C16 | H163 | 109.3° | 109.5° |
| C14 | C16 | H162 | 109.2° | 109.5° |
| H92 | C9 | H93 | 109.5° | 109.5° |
| H113 | C11 | H112 | 109.5° | 109.6° |
| H133 | C13 | H132 | 109.4° | 109.6° |
| H152 | C15 | H153 | 109.5° | 109.7° |
| H163 | C16 | H162 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | N3 | C2 | C1 | 0.0° | 0.0° |
| N3 | C4 | C5 | C7 | 179.3° | 179.9° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | N3 | C2 | H2 | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| N3 | C2 | C1 | H2 | 180.0° | 179.9° |
| N3 | C2 | C1 | C6 | 0.0° | 0.0° |
| N3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C2 | N3 | C4 | H4 | 179.9° | 180.0° |
| C4 | C5 | C7 | C12 | 124.9° | 152.4° |
| C4 | C5 | C7 | C6 | 179.4° | 180.0° |
| C4 | C5 | C7 | N8 | 109.7° | 32.5° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| C4 | C5 | C7 | H7 | 8.9° | 87.6° |
| C12 | C11 | C10 | H113 | 120.0° | 119.8° |
| C12 | C11 | C10 | H112 | 120.0° | 119.9° |
| C11 | C12 | C7 | C13 | 117.0° | 119.1° |
| C11 | C12 | C7 | H12 | 117.9° | 120.1° |
| C11 | C12 | C13 | H12 | 119.0° | 120.5° |
| C11 | C12 | C7 | C5 | 162.0° | 179.6° |
| C11 | C12 | C7 | N8 | 68.7° | 59.6° |
| C11 | C12 | C13 | C14 | 63.4° | 61.0° |
| C12 | C11 | C10 | C9 | 56.5° | 58.2° |
| C12 | C11 | C10 | C15 | 62.9° | 61.0° |
| C11 | C12 | C7 | H7 | 45.9° | 60.4° |
| C12 | C11 | C10 | H10 | 178.0° | 178.6° |
| C12 | C11 | H113 | H112 | 119.9° | 120.3° |
| C11 | C12 | C13 | H133 | 56.6° | 58.9° |
| C11 | C12 | C13 | H132 | 176.6° | 179.1° |
| C10 | C11 | C12 | C7 | 60.2° | 58.1° |
| C10 | C11 | C12 | C13 | 63.3° | 61.0° |
| C11 | C10 | C9 | C15 | 119.1° | 119.2° |
| C11 | C10 | C9 | H10 | 121.6° | 120.7° |
| C11 | C10 | C15 | H10 | 119.0° | 120.8° |
| C11 | C10 | C9 | N8 | 56.2° | 59.6° |
| C11 | C10 | C15 | C14 | 61.2° | 61.0° |
| C11 | C10 | C9 | H92 | 63.7° | 179.5° |
| C11 | C10 | C9 | H93 | 176.1° | 60.4° |
| C10 | C11 | H113 | H112 | 119.9° | 120.2° |
| C10 | C11 | C12 | H12 | 177.9° | 178.3° |
| C11 | C10 | C15 | H152 | 178.8° | 179.2° |
| C11 | C10 | C15 | H153 | 58.8° | 58.8° |
| C7 | C12 | C13 | H12 | 125.0° | 120.4° |
| C12 | C7 | C5 | N8 | 125.4° | 119.9° |
| C12 | C7 | C5 | H7 | 115.9° | 120.0° |
| C12 | C7 | C5 | C6 | 54.5° | 27.6° |
| C12 | C7 | N8 | H7 | 114.3° | 120.0° |
| C7 | C12 | C13 | C14 | 52.5° | 58.1° |
| C12 | C7 | N8 | C9 | 70.2° | 62.1° |
| C12 | C7 | N8 | C16 | 51.0° | 62.1° |
| C7 | C12 | C11 | H113 | 59.8° | 177.9° |
| C7 | C12 | C11 | H112 | 179.8° | 61.8° |
| C7 | C12 | C13 | H133 | 172.5° | 178.0° |
| C7 | C12 | C13 | H132 | 67.4° | 61.8° |
| C13 | C12 | C7 | C5 | 81.0° | 60.4° |
| C13 | C12 | C7 | N8 | 48.3° | 59.6° |
| C12 | C13 | C14 | H133 | 120.0° | 119.8° |
| C12 | C13 | C14 | H132 | 120.0° | 119.9° |
| C12 | C13 | C14 | C15 | 62.8° | 61.0° |
| C12 | C13 | C14 | C16 | 56.7° | 58.1° |
| C13 | C12 | C7 | H7 | 162.9° | 179.6° |
| C13 | C12 | C11 | H113 | 176.7° | 58.8° |
| C13 | C12 | C11 | H112 | 56.7° | 179.2° |
| C12 | C13 | H133 | H132 | 120.1° | 120.3° |
| C12 | C13 | C14 | H14 | 177.4° | 178.2° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | H6 | 180.0° | 179.7° |
| C5 | C7 | N8 | H7 | 118.6° | 120.0° |
| C7 | C5 | C6 | C1 | 179.3° | 180.0° |
| C5 | C7 | N8 | C9 | 162.7° | 177.9° |
| C5 | C7 | N8 | C16 | 76.0° | 57.9° |
| C7 | C5 | C4 | H4 | 0.7° | 0.0° |
| C7 | C5 | C6 | H6 | 0.7° | 0.3° |
| C5 | C7 | C12 | H12 | 44.0° | 60.3° |
| C6 | C5 | C7 | N8 | 70.9° | 147.5° |
| C5 | C6 | C1 | H6 | 180.0° | 179.8° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C6 | C5 | C7 | H7 | 170.4° | 92.4° |
| C7 | N8 | C9 | C10 | 61.4° | 62.1° |
| C7 | N8 | C9 | C16 | 123.8° | 124.2° |
| C7 | N8 | C16 | C14 | 59.7° | 62.1° |
| C7 | N8 | C9 | H92 | 58.4° | 178.0° |
| C7 | N8 | C9 | H93 | 178.7° | 57.9° |
| N8 | C7 | C12 | H12 | 173.3° | 179.7° |
| C7 | N8 | C16 | H163 | 60.5° | 57.9° |
| C7 | N8 | C16 | H162 | 179.8° | 178.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 61.6° | 61.0° |
| C13 | C14 | C16 | N8 | 61.3° | 59.5° |
| C13 | C14 | C15 | C16 | 119.3° | 119.1° |
| C13 | C14 | C15 | H14 | 119.8° | 120.5° |
| C13 | C14 | C16 | H14 | 120.7° | 120.1° |
| C14 | C13 | C12 | H12 | 177.6° | 178.5° |
| C14 | C13 | H133 | H132 | 120.1° | 120.2° |
| C13 | C14 | C15 | H152 | 178.5° | 179.2° |
| C13 | C14 | C15 | H153 | 58.4° | 58.8° |
| C13 | C14 | C16 | H163 | 58.8° | 60.4° |
| C13 | C14 | C16 | H162 | 178.5° | 179.5° |
| C9 | C10 | C15 | H10 | 119.3° | 120.1° |
| C10 | C9 | N8 | H92 | 119.9° | 119.9° |
| C10 | C9 | N8 | H93 | 119.9° | 120.0° |
| C10 | C9 | N8 | C16 | 62.3° | 62.1° |
| C9 | C10 | C15 | C14 | 60.5° | 58.1° |
| C10 | C9 | H92 | H93 | 120.4° | 120.1° |
| C9 | C10 | C11 | H113 | 63.5° | 178.0° |
| C9 | C10 | C11 | H112 | 176.5° | 61.8° |
| C9 | C10 | C15 | H152 | 59.5° | 61.7° |
| C9 | C10 | C15 | H153 | 179.6° | 177.9° |
| C15 | C10 | C9 | N8 | 62.8° | 59.6° |
| C10 | C15 | C14 | H152 | 119.9° | 119.8° |
| C10 | C15 | C14 | H153 | 120.0° | 119.8° |
| C10 | C15 | C14 | C16 | 57.7° | 58.1° |
| C15 | C10 | C9 | H92 | 177.3° | 60.3° |
| C15 | C10 | C9 | H93 | 57.0° | 179.6° |
| C15 | C10 | C11 | H113 | 177.0° | 58.8° |
| C15 | C10 | C11 | H112 | 57.1° | 179.1° |
| C10 | C15 | C14 | H14 | 178.7° | 178.6° |
| C10 | C15 | H152 | H153 | 120.1° | 120.3° |
| C9 | N8 | C16 | C14 | 59.6° | 62.1° |
| C9 | N8 | C7 | H7 | 44.1° | 57.9° |
| N8 | C9 | H92 | H93 | 120.4° | 120.0° |
| N8 | C9 | C10 | H10 | 177.8° | 179.7° |
| C9 | N8 | C16 | H163 | 179.8° | 178.0° |
| C9 | N8 | C16 | H162 | 60.5° | 57.9° |
| N8 | C16 | C14 | C15 | 57.0° | 59.6° |
| N8 | C16 | C14 | H163 | 120.2° | 119.9° |
| N8 | C16 | C14 | H162 | 120.1° | 120.0° |
| C16 | N8 | C7 | H7 | 165.4° | 177.9° |
| C16 | N8 | C9 | H92 | 177.8° | 57.8° |
| C16 | N8 | C9 | H93 | 57.6° | 177.9° |
| N8 | C16 | C14 | H14 | 177.9° | 179.7° |
| N8 | C16 | H163 | H162 | 119.6° | 120.1° |
| C15 | C14 | C16 | H14 | 120.9° | 120.7° |
| C14 | C15 | C10 | H10 | 179.8° | 178.2° |
| C15 | C14 | C13 | H133 | 57.1° | 58.9° |
| C15 | C14 | C13 | H132 | 177.2° | 179.1° |
| C14 | C15 | H152 | H153 | 120.1° | 120.3° |
| C15 | C14 | C16 | H163 | 177.2° | 179.5° |
| C15 | C14 | C16 | H162 | 63.1° | 60.4° |
| C16 | C14 | C13 | H133 | 176.7° | 177.9° |
| C16 | C14 | C13 | H132 | 63.2° | 61.8° |
| C16 | C14 | C15 | H152 | 62.2° | 61.7° |
| C16 | C14 | C15 | H153 | 177.7° | 177.9° |
| C14 | C16 | H163 | H162 | 119.6° | 120.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
| H1 | C1 | C6 | H6 | 0.0° | 0.1° |
| H7 | C7 | C12 | H12 | 72.1° | 59.7° |
| H92 | C9 | C10 | H10 | 57.9° | 59.7° |
| H93 | C9 | C10 | H10 | 62.3° | 60.4° |
| H10 | C10 | C11 | H113 | 58.0° | 61.6° |
| H10 | C10 | C11 | H112 | 62.0° | 58.7° |
| H10 | C10 | C15 | H152 | 59.8° | 58.4° |
| H10 | C10 | C15 | H153 | 60.3° | 62.0° |
| H113 | C11 | C12 | H12 | 57.9° | 62.0° |
| H112 | C11 | C12 | H12 | 62.1° | 58.4° |
| H12 | C12 | C13 | H133 | 62.5° | 61.6° |
| H12 | C12 | C13 | H132 | 57.6° | 58.7° |
| H133 | C13 | C14 | H14 | 62.6° | 61.9° |
| H132 | C13 | C14 | H14 | 57.5° | 58.3° |
| H14 | C14 | C15 | H152 | 58.7° | 58.7° |
| H14 | C14 | C15 | H153 | 61.4° | 61.6° |
| H14 | C14 | C16 | H163 | 61.9° | 59.7° |
| H14 | C14 | C16 | H162 | 57.8° | 60.3° |
