9TI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.39Å | 1.32Å | Aromatic |
| C9 | N10 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | C4 | sing | 1.51Å | 1.53Å | |
| C8 | C7 | doub | 1.38Å | 1.33Å | Aromatic |
| N10 | N11 | sing | 1.40Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| C7 | C5 | sing | 1.47Å | 1.33Å | |
| C7 | N11 | sing | 1.36Å | 1.33Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.34Å | Aromatic |
| N3 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.33Å | Aromatic |
| N1 | C12 | sing | 1.36Å | 1.41Å | Aromatic |
| C2 | C15 | sing | 1.41Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| N11 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | N10 | 108.5° | 108.8° |
| C9 | C8 | C7 | 106.3° | 107.6° |
| C8 | C9 | H9 | 125.8° | 125.6° |
| C9 | C8 | H10 | 126.9° | 126.2° |
| C9 | N10 | N11 | 108.9° | 108.8° |
| N10 | C9 | H9 | 125.8° | 125.6° |
| C6 | C4 | C5 | 125.5° | 125.9° |
| C6 | C4 | N3 | 125.8° | 125.8° |
| C4 | C6 | H1 | 109.5° | 109.5° |
| C4 | C6 | H2 | 109.5° | 109.4° |
| C4 | C6 | H3 | 109.4° | 109.4° |
| C8 | C7 | C5 | 125.8° | 126.4° |
| C8 | C7 | N11 | 110.3° | 107.1° |
| C7 | C8 | H10 | 126.9° | 126.2° |
| N10 | N11 | C7 | 106.1° | 107.7° |
| N10 | N11 | H8 | 126.9° | 126.2° |
| C5 | C4 | N3 | 108.7° | 108.3° |
| C4 | C5 | C7 | 125.9° | 126.7° |
| C4 | C5 | N1 | 107.4° | 106.6° |
| C4 | N3 | C2 | 107.6° | 109.6° |
| C5 | C7 | N11 | 123.9° | 126.5° |
| C7 | C5 | N1 | 126.7° | 126.7° |
| C7 | N11 | H8 | 127.0° | 126.1° |
| C5 | N1 | C2 | 108.7° | 107.0° |
| C5 | N1 | C12 | 128.6° | 132.5° |
| N3 | C2 | N1 | 107.6° | 108.5° |
| N3 | C2 | C15 | 132.6° | 132.0° |
| C2 | N1 | C12 | 122.7° | 120.5° |
| N1 | C2 | C15 | 119.8° | 119.6° |
| N1 | C12 | C13 | 118.0° | 120.6° |
| N1 | C12 | H7 | 121.0° | 119.7° |
| C2 | C15 | C14 | 121.2° | 119.3° |
| C2 | C15 | H4 | 119.4° | 120.3° |
| C12 | C13 | C14 | 118.6° | 120.2° |
| C12 | C13 | H6 | 120.7° | 119.9° |
| C13 | C12 | H7 | 121.0° | 119.7° |
| C15 | C14 | C13 | 119.7° | 119.7° |
| C14 | C15 | H4 | 119.4° | 120.4° |
| C15 | C14 | H5 | 120.2° | 120.1° |
| C13 | C14 | H5 | 120.2° | 120.2° |
| C14 | C13 | H6 | 120.7° | 119.9° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H1 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | N10 | H9 | 180.0° | 179.7° |
| C9 | C8 | C7 | H10 | 180.0° | 179.7° |
| C8 | C9 | N10 | N11 | 0.4° | 0.2° |
| C9 | C8 | C7 | C5 | 178.5° | 179.8° |
| C9 | C8 | C7 | N11 | 1.1° | 0.4° |
| N10 | C9 | C8 | C7 | 0.4° | 0.4° |
| C9 | N10 | N11 | C7 | 1.0° | 0.0° |
| C9 | N10 | N11 | H8 | 179.0° | 180.0° |
| N10 | C9 | C8 | H10 | 179.6° | 179.9° |
| C6 | C4 | C5 | N3 | 179.8° | 179.7° |
| C6 | C4 | C5 | C7 | 1.7° | 0.1° |
| C6 | C4 | C5 | N1 | 179.8° | 179.9° |
| C6 | C4 | N3 | C2 | 179.9° | 180.0° |
| C4 | C6 | H1 | H2 | 120.0° | 120.0° |
| C4 | C6 | H1 | H3 | 120.0° | 120.0° |
| C4 | C6 | H2 | H3 | 120.0° | 119.9° |
| C8 | C7 | N11 | N10 | 1.3° | 0.2° |
| C8 | C7 | C5 | C4 | 5.2° | 135.3° |
| C8 | C7 | C5 | N11 | 177.1° | 179.7° |
| C8 | C7 | C5 | N1 | 172.6° | 45.0° |
| C8 | C7 | N11 | H8 | 178.7° | 179.8° |
| C7 | C8 | C9 | H9 | 179.5° | 179.9° |
| N10 | N11 | C7 | C5 | 178.7° | 180.0° |
| N10 | N11 | C7 | H8 | 180.0° | 180.0° |
| N11 | N10 | C9 | H9 | 179.7° | 179.9° |
| C4 | C5 | C7 | N1 | 177.8° | 179.7° |
| C4 | C5 | C7 | N11 | 177.7° | 45.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.3° |
| C4 | C5 | N1 | C2 | 0.5° | 0.5° |
| C4 | C5 | N1 | C12 | 179.8° | 179.9° |
| C5 | C4 | C6 | H1 | 179.8° | 89.9° |
| C5 | C4 | C6 | H2 | 59.8° | 150.0° |
| C5 | C4 | C6 | H3 | 60.2° | 30.1° |
| N3 | C4 | C5 | C7 | 178.5° | 179.8° |
| N3 | C4 | C5 | N1 | 0.4° | 0.5° |
| C4 | N3 | C2 | N1 | 0.2° | 0.0° |
| C4 | N3 | C2 | C15 | 180.0° | 180.0° |
| N3 | C4 | C6 | H1 | 0.0° | 89.7° |
| N3 | C4 | C6 | H2 | 120.0° | 30.4° |
| N3 | C4 | C6 | H3 | 120.0° | 150.3° |
| C7 | C5 | N1 | C2 | 178.6° | 179.8° |
| C7 | C5 | N1 | C12 | 1.7° | 0.1° |
| C5 | C7 | N11 | H8 | 1.3° | 0.0° |
| C5 | C7 | C8 | H10 | 1.6° | 0.2° |
| N11 | C7 | C5 | N1 | 4.5° | 134.7° |
| N11 | C7 | C8 | H10 | 179.0° | 179.9° |
| C5 | N1 | C2 | N3 | 0.4° | 0.3° |
| C5 | N1 | C2 | C12 | 179.7° | 179.7° |
| C5 | N1 | C2 | C15 | 179.7° | 179.7° |
| C5 | N1 | C12 | C13 | 179.8° | 179.6° |
| C5 | N1 | C12 | H7 | 0.2° | 0.4° |
| N3 | C2 | N1 | C15 | 179.9° | 180.0° |
| N3 | C2 | N1 | C12 | 179.9° | 180.0° |
| N3 | C2 | C15 | C14 | 179.8° | 180.0° |
| N3 | C2 | C15 | H4 | 0.2° | 0.1° |
| C2 | N1 | C12 | C13 | 0.2° | 0.0° |
| N1 | C2 | C15 | C14 | 0.1° | 0.0° |
| N1 | C2 | C15 | H4 | 179.9° | 179.9° |
| C2 | N1 | C12 | H7 | 179.8° | 180.0° |
| C12 | N1 | C2 | C15 | 0.0° | 0.0° |
| N1 | C12 | C13 | H7 | 180.0° | 179.9° |
| N1 | C12 | C13 | C14 | 0.3° | 0.0° |
| N1 | C12 | C13 | H6 | 179.7° | 180.0° |
| C2 | C15 | C14 | H4 | 180.0° | 179.9° |
| C2 | C15 | C14 | C13 | 0.1° | 0.0° |
| C2 | C15 | C14 | H5 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C12 | C13 | C14 | H5 | 179.7° | 180.0° |
| C15 | C14 | C13 | H5 | 180.0° | 180.0° |
| C15 | C14 | C13 | H6 | 179.8° | 180.0° |
| C13 | C14 | C15 | H4 | 179.9° | 179.9° |
| C14 | C13 | C12 | H7 | 179.7° | 180.0° |
| H1 | C6 | H2 | H3 | 120.0° | 120.1° |
| H4 | C15 | C14 | H5 | 0.1° | 0.1° |
| H5 | C14 | C13 | H6 | 0.2° | 0.0° |
| H6 | C13 | C12 | H7 | 0.3° | 0.1° |
| H9 | C9 | C8 | H10 | 0.4° | 0.3° |
