I46
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | N16 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N15 | C8 | sing | 1.35Å | 1.36Å | Aromatic |
| C13 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | C9 | sing | 1.48Å | 1.43Å | Aromatic |
| C10 | F18 | sing | 1.35Å | 1.33Å | |
| C11 | C14 | sing | 1.48Å | 1.44Å | Aromatic |
| N16 | C12 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | F19 | sing | 1.35Å | 1.33Å | |
| C14 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| N17 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| N17 | N15 | sing | 1.40Å | 1.34Å | Aromatic |
| N15 | HN15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C1 | C3 | 119.9° | 119.9° |
| C9 | C1 | H1 | 120.0° | 120.1° |
| C1 | C9 | C2 | 120.4° | 119.8° |
| C1 | C9 | C13 | 120.7° | 120.1° |
| C3 | C1 | H1 | 120.1° | 120.0° |
| C1 | C3 | C10 | 119.2° | 120.1° |
| C1 | C3 | H3 | 120.4° | 120.0° |
| C9 | C2 | C4 | 120.0° | 119.9° |
| C9 | C2 | H2 | 120.0° | 120.1° |
| C2 | C9 | C13 | 118.7° | 120.1° |
| C4 | C2 | H2 | 120.0° | 120.0° |
| C2 | C4 | C10 | 119.1° | 120.1° |
| C2 | C4 | H4 | 120.5° | 120.0° |
| C10 | C3 | H3 | 120.4° | 120.0° |
| C3 | C10 | C4 | 121.3° | 120.2° |
| C3 | C10 | F18 | 119.5° | 119.9° |
| C10 | C4 | H4 | 120.5° | 119.9° |
| C4 | C10 | F18 | 119.2° | 119.9° |
| C6 | C5 | C11 | 118.8° | 119.1° |
| C6 | C5 | H5 | 120.6° | 120.5° |
| C5 | C6 | N16 | 124.3° | 121.0° |
| C5 | C6 | H6 | 117.9° | 119.5° |
| C11 | C5 | H5 | 120.6° | 120.4° |
| C5 | C11 | C7 | 119.4° | 118.2° |
| C5 | C11 | C14 | 118.7° | 120.9° |
| N16 | C6 | H6 | 117.9° | 119.5° |
| C6 | N16 | C12 | 115.0° | 122.0° |
| C12 | C7 | C11 | 116.2° | 119.0° |
| C12 | C7 | H7 | 121.9° | 120.5° |
| C7 | C12 | N16 | 126.3° | 120.8° |
| C7 | C12 | F19 | 118.4° | 119.6° |
| C11 | C7 | H7 | 121.9° | 120.5° |
| C7 | C11 | C14 | 121.8° | 120.9° |
| N15 | C8 | C13 | 106.0° | 107.8° |
| N15 | C8 | H8 | 127.0° | 126.1° |
| C8 | N15 | N17 | 113.6° | 108.4° |
| C8 | N15 | HN15 | 123.2° | 125.8° |
| C13 | C8 | H8 | 127.0° | 126.1° |
| C8 | C13 | C9 | 119.0° | 126.2° |
| C8 | C13 | C14 | 105.3° | 107.5° |
| C9 | C13 | C14 | 135.7° | 126.3° |
| C11 | C14 | C13 | 131.0° | 126.1° |
| C11 | C14 | N17 | 118.2° | 126.1° |
| N16 | C12 | F19 | 115.3° | 119.6° |
| C13 | C14 | N17 | 110.8° | 107.8° |
| C14 | N17 | N15 | 104.4° | 108.4° |
| N17 | N15 | HN15 | 123.2° | 125.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C1 | C3 | H1 | 180.0° | 179.8° |
| C1 | C9 | C2 | C13 | 175.4° | 180.0° |
| C1 | C9 | C2 | C4 | 1.2° | 0.5° |
| C1 | C9 | C2 | H2 | 178.8° | 180.0° |
| C9 | C1 | C3 | C10 | 0.0° | 0.2° |
| C9 | C1 | C3 | H3 | 180.0° | 179.7° |
| C1 | C9 | C13 | C8 | 47.4° | 130.0° |
| C1 | C9 | C13 | C14 | 136.3° | 49.9° |
| C3 | C1 | C9 | C2 | 0.3° | 0.0° |
| C1 | C3 | C10 | H3 | 180.0° | 179.9° |
| C1 | C3 | C10 | C4 | 0.6° | 0.1° |
| C3 | C1 | C9 | C13 | 175.6° | 180.0° |
| C1 | C3 | C10 | F18 | 179.6° | 179.5° |
| H1 | C1 | C9 | C2 | 179.7° | 179.7° |
| H1 | C1 | C3 | C10 | 180.0° | 180.0° |
| H1 | C1 | C3 | H3 | 0.1° | 0.0° |
| H1 | C1 | C9 | C13 | 4.4° | 0.2° |
| C9 | C2 | C4 | H2 | 180.0° | 179.5° |
| C9 | C2 | C4 | C10 | 1.7° | 0.8° |
| C9 | C2 | C4 | H4 | 178.3° | 180.0° |
| C2 | C9 | C13 | C8 | 128.0° | 50.1° |
| C2 | C9 | C13 | C14 | 48.3° | 130.0° |
| C2 | C4 | C10 | C3 | 1.5° | 0.5° |
| C2 | C4 | C10 | H4 | 180.0° | 179.2° |
| C4 | C2 | C9 | C13 | 176.6° | 179.5° |
| C2 | C4 | C10 | F18 | 179.5° | 180.0° |
| H2 | C2 | C4 | C10 | 178.3° | 179.8° |
| H2 | C2 | C4 | H4 | 1.8° | 0.5° |
| H2 | C2 | C9 | C13 | 3.4° | 0.1° |
| C3 | C10 | C4 | F18 | 179.0° | 179.5° |
| C3 | C10 | C4 | H4 | 178.5° | 179.8° |
| H3 | C3 | C10 | C4 | 179.4° | 180.0° |
| H3 | C3 | C10 | F18 | 0.4° | 0.6° |
| H4 | C4 | C10 | F18 | 0.5° | 0.8° |
| C6 | C5 | C11 | H5 | 180.0° | 179.7° |
| C5 | C6 | N16 | H6 | 180.0° | 179.9° |
| C6 | C5 | C11 | C7 | 0.1° | 0.3° |
| C6 | C5 | C11 | C14 | 177.7° | 179.7° |
| C5 | C6 | N16 | C12 | 0.3° | 0.1° |
| C11 | C5 | C6 | N16 | 0.2° | 0.0° |
| C11 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C11 | C7 | C12 | 0.3° | 0.6° |
| C5 | C11 | C7 | C14 | 177.8° | 180.0° |
| C5 | C11 | C7 | H7 | 179.7° | 180.0° |
| C5 | C11 | C14 | C13 | 145.9° | 145.0° |
| C5 | C11 | C14 | N17 | 35.8° | 35.0° |
| H5 | C5 | C6 | N16 | 179.8° | 179.7° |
| H5 | C5 | C6 | H6 | 0.2° | 0.3° |
| H5 | C5 | C11 | C7 | 179.9° | 180.0° |
| H5 | C5 | C11 | C14 | 2.3° | 0.0° |
| C6 | N16 | C12 | C7 | 0.8° | 0.2° |
| C6 | N16 | C12 | F19 | 179.7° | 179.8° |
| H6 | C6 | N16 | C12 | 179.7° | 180.0° |
| C12 | C7 | C11 | H7 | 180.0° | 179.4° |
| C12 | C7 | C11 | C14 | 178.1° | 179.4° |
| C7 | C12 | N16 | F19 | 178.9° | 180.0° |
| C11 | C7 | C12 | N16 | 0.9° | 0.6° |
| C11 | C7 | C12 | F19 | 179.7° | 179.4° |
| C7 | C11 | C14 | C13 | 36.3° | 35.0° |
| C7 | C11 | C14 | N17 | 142.0° | 145.0° |
| H7 | C7 | C11 | C14 | 1.9° | 0.0° |
| H7 | C7 | C12 | N16 | 179.1° | 180.0° |
| H7 | C7 | C12 | F19 | 0.3° | 0.0° |
| N15 | C8 | C13 | H8 | 180.0° | 179.8° |
| N15 | C8 | C13 | C9 | 177.1° | 179.7° |
| N15 | C8 | C13 | C14 | 0.2° | 0.2° |
| C8 | N15 | N17 | C14 | 0.5° | 0.4° |
| C8 | N15 | N17 | HN15 | 180.0° | 179.9° |
| C8 | C13 | C9 | C14 | 176.3° | 179.9° |
| C8 | C13 | C14 | C11 | 177.8° | 180.0° |
| C8 | C13 | C14 | N17 | 0.5° | 0.0° |
| C13 | C8 | N15 | N17 | 0.2° | 0.3° |
| C13 | C8 | N15 | HN15 | 179.9° | 179.7° |
| H8 | C8 | C13 | C9 | 2.9° | 0.0° |
| H8 | C8 | C13 | C14 | 179.8° | 180.0° |
| H8 | C8 | N15 | N17 | 179.8° | 179.9° |
| H8 | C8 | N15 | HN15 | 0.1° | 0.0° |
| C9 | C13 | C14 | C11 | 5.6° | 0.1° |
| C9 | C13 | C14 | N17 | 176.1° | 180.0° |
| C11 | C14 | C13 | N17 | 178.3° | 180.0° |
| C11 | C14 | N17 | N15 | 178.0° | 179.8° |
| C13 | C14 | N17 | N15 | 0.6° | 0.2° |
| C14 | N17 | N15 | HN15 | 179.5° | 179.7° |
