9I2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | N | sing | 1.47Å | 1.46Å | |
| C11 | C13 | sing | 1.53Å | 1.56Å | |
| C | C1 | sing | 1.53Å | 1.59Å | |
| N | C10 | sing | 1.40Å | 1.39Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C13 | O1 | sing | 1.43Å | 1.43Å | |
| C10 | C14 | doub | 1.41Å | 1.43Å | Aromatic |
| C10 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C14 | sing | 1.34Å | 1.36Å | Aromatic |
| N1 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C15 | sing | 1.38Å | 1.34Å | |
| C14 | C17 | sing | 1.42Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.50Å | |
| N3 | C16 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | O | sing | 1.36Å | 1.35Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | F | sing | 1.35Å | 1.35Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| O | H4 | sing | 0.97Å | 0.95Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| O1 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | N | 111.3° | 109.5° |
| C12 | C11 | C13 | 108.5° | 109.5° |
| C12 | C11 | H17 | 109.7° | 109.5° |
| C11 | C12 | H18 | 109.5° | 109.5° |
| C11 | C12 | H19 | 109.5° | 109.5° |
| C11 | C12 | H20 | 109.5° | 109.5° |
| N | C11 | C13 | 107.6° | 109.5° |
| C11 | N | C10 | 125.9° | 120.1° |
| C11 | N | H16 | 105.2° | 119.9° |
| N | C11 | H17 | 110.5° | 109.4° |
| C11 | C13 | O1 | 110.6° | 109.5° |
| C11 | C13 | H2 | 109.2° | 109.5° |
| C11 | C13 | H3 | 109.2° | 109.5° |
| C13 | C11 | H17 | 109.1° | 109.4° |
| C | C1 | C2 | 112.9° | 109.5° |
| C | C1 | H6 | 108.6° | 109.4° |
| C | C1 | H7 | 108.6° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| N | C10 | C14 | 118.2° | 120.1° |
| N | C10 | C9 | 122.6° | 120.1° |
| C10 | N | H16 | 105.2° | 120.0° |
| C1 | C2 | C3 | 116.0° | 120.0° |
| C1 | C2 | C7 | 124.0° | 120.0° |
| C2 | C1 | H6 | 108.6° | 109.5° |
| C2 | C1 | H7 | 108.6° | 109.5° |
| O1 | C13 | H2 | 109.2° | 109.4° |
| O1 | C13 | H3 | 109.2° | 109.5° |
| C13 | O1 | H21 | 109.5° | 114.1° |
| C14 | C10 | C9 | 119.2° | 119.8° |
| C10 | C14 | N1 | 117.3° | 121.8° |
| C10 | C14 | C17 | 119.3° | 119.5° |
| C10 | C9 | C8 | 123.0° | 120.9° |
| C10 | C9 | H15 | 118.5° | 119.6° |
| C14 | N1 | C15 | 116.6° | 120.3° |
| N1 | C14 | C17 | 122.9° | 118.7° |
| N1 | C15 | N2 | 116.8° | 118.7° |
| N1 | C15 | N3 | 125.7° | 122.6° |
| N2 | C15 | N3 | 117.5° | 118.7° |
| C15 | N2 | H13 | 109.5° | 120.0° |
| C15 | N2 | H14 | 109.5° | 120.0° |
| C14 | C17 | C18 | 118.7° | 119.7° |
| C14 | C17 | C16 | 113.5° | 118.3° |
| C9 | C8 | C18 | 118.0° | 120.6° |
| C9 | C8 | C7 | 120.2° | 119.7° |
| C8 | C9 | H15 | 118.5° | 119.6° |
| C15 | N3 | C16 | 116.3° | 121.5° |
| C3 | C2 | C7 | 119.7° | 120.0° |
| C2 | C3 | C4 | 121.6° | 120.1° |
| C2 | C3 | H5 | 119.2° | 119.9° |
| C2 | C7 | C8 | 124.2° | 120.0° |
| C2 | C7 | C6 | 118.8° | 119.9° |
| C18 | C17 | C16 | 127.4° | 121.9° |
| C17 | C18 | C8 | 121.7° | 119.5° |
| C17 | C18 | H11 | 119.1° | 120.2° |
| C17 | C16 | N3 | 124.9° | 118.5° |
| C17 | C16 | H12 | 117.6° | 120.7° |
| C18 | C8 | C7 | 121.8° | 119.7° |
| C8 | C18 | H11 | 119.2° | 120.3° |
| C8 | C7 | C6 | 117.0° | 120.1° |
| N3 | C16 | H12 | 117.6° | 120.8° |
| C3 | C4 | O | 119.3° | 119.9° |
| C3 | C4 | C5 | 117.2° | 120.1° |
| C4 | C3 | H5 | 119.2° | 120.0° |
| C7 | C6 | C5 | 119.2° | 119.9° |
| C7 | C6 | H1 | 120.4° | 120.0° |
| O | C4 | C5 | 123.3° | 119.9° |
| C4 | O | H4 | 109.5° | 114.0° |
| C4 | C5 | C6 | 123.5° | 120.0° |
| C4 | C5 | F | 116.7° | 120.0° |
| C6 | C5 | F | 119.8° | 120.0° |
| C5 | C6 | H1 | 120.4° | 120.1° |
| H2 | C13 | H3 | 109.5° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H8 | C | H9 | 109.4° | 109.5° |
| H8 | C | H10 | 109.5° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
| H13 | N2 | H14 | 109.4° | 120.0° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H18 | C12 | H20 | 109.4° | 109.5° |
| H19 | C12 | H20 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | N | C13 | 118.8° | 120.0° |
| C12 | C11 | N | H17 | 122.2° | 120.0° |
| C12 | C11 | C13 | H17 | 119.5° | 120.0° |
| C12 | C11 | N | C10 | 148.3° | 85.0° |
| C12 | C11 | C13 | O1 | 100.0° | 55.0° |
| C12 | C11 | C13 | H2 | 20.2° | 175.0° |
| C12 | C11 | C13 | H3 | 139.8° | 65.0° |
| C12 | C11 | N | H16 | 89.5° | 94.9° |
| C11 | C12 | H18 | H19 | 120.0° | 120.1° |
| C11 | C12 | H18 | H20 | 120.0° | 120.0° |
| C11 | C12 | H19 | H20 | 120.0° | 120.0° |
| N | C11 | C13 | H17 | 119.9° | 120.0° |
| C11 | N | C10 | H16 | 122.2° | 179.9° |
| N | C11 | C13 | O1 | 139.4° | 65.0° |
| C11 | N | C10 | C14 | 176.4° | 179.9° |
| C11 | N | C10 | C9 | 1.1° | 0.0° |
| N | C11 | C13 | H2 | 100.4° | 55.0° |
| N | C11 | C13 | H3 | 19.2° | 174.9° |
| N | C11 | C12 | H18 | 180.0° | 60.0° |
| N | C11 | C12 | H19 | 60.0° | 180.0° |
| N | C11 | C12 | H20 | 60.0° | 60.0° |
| C13 | C11 | N | C10 | 92.9° | 155.0° |
| C11 | C13 | O1 | H2 | 120.2° | 120.0° |
| C11 | C13 | O1 | H3 | 120.2° | 120.1° |
| C11 | C13 | H2 | H3 | 119.5° | 120.0° |
| C13 | C11 | N | H16 | 29.3° | 25.1° |
| C13 | C11 | C12 | H18 | 61.7° | 60.0° |
| C13 | C11 | C12 | H19 | 178.2° | 60.0° |
| C13 | C11 | C12 | H20 | 58.3° | 180.0° |
| C11 | C13 | O1 | H21 | 180.0° | 180.0° |
| C | C1 | C2 | H6 | 120.5° | 120.0° |
| C | C1 | C2 | H7 | 120.5° | 120.0° |
| C | C1 | C2 | C3 | 76.0° | 100.6° |
| C | C1 | C2 | C7 | 98.2° | 80.0° |
| C | C1 | H6 | H7 | 118.4° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| N | C10 | C14 | C9 | 177.5° | 179.9° |
| N | C10 | C14 | N1 | 4.6° | 0.1° |
| N | C10 | C14 | C17 | 177.2° | 180.0° |
| N | C10 | C9 | C8 | 178.3° | 179.9° |
| N | C10 | C9 | H15 | 1.7° | 0.1° |
| C10 | N | C11 | H17 | 26.1° | 35.0° |
| C1 | C2 | C3 | C7 | 174.6° | 179.4° |
| C1 | C2 | C7 | C8 | 9.9° | 0.3° |
| C1 | C2 | C3 | C4 | 172.3° | 180.0° |
| C1 | C2 | C7 | C6 | 172.1° | 179.7° |
| C1 | C2 | C3 | H5 | 7.7° | 0.3° |
| C2 | C1 | H6 | H7 | 118.5° | 120.0° |
| C2 | C1 | C | H8 | 180.0° | 179.3° |
| C2 | C1 | C | H9 | 60.0° | 60.7° |
| C2 | C1 | C | H10 | 60.0° | 59.4° |
| O1 | C13 | H2 | H3 | 119.5° | 120.0° |
| O1 | C13 | C11 | H17 | 19.5° | 175.0° |
| C10 | C14 | N1 | C17 | 172.3° | 179.9° |
| C10 | C14 | N1 | C15 | 171.0° | 179.9° |
| C14 | C10 | C9 | C8 | 0.9° | 0.0° |
| C10 | C14 | C17 | C18 | 1.8° | 0.1° |
| C10 | C14 | C17 | C16 | 172.2° | 180.0° |
| C14 | C10 | C9 | H15 | 179.1° | 180.0° |
| C14 | C10 | N | H16 | 54.2° | 0.0° |
| C9 | C10 | C14 | N1 | 172.9° | 180.0° |
| C9 | C10 | C14 | C17 | 0.4° | 0.1° |
| C10 | C9 | C8 | H15 | 180.0° | 180.0° |
| C10 | C9 | C8 | C18 | 0.7° | 0.1° |
| C10 | C9 | C8 | C7 | 179.2° | 180.0° |
| C9 | C10 | N | H16 | 123.3° | 179.9° |
| C14 | N1 | C15 | N2 | 174.8° | 180.0° |
| C14 | N1 | C15 | N3 | 2.1° | 0.0° |
| N1 | C14 | C17 | C18 | 173.9° | 180.0° |
| N1 | C14 | C17 | C16 | 0.0° | 0.0° |
| N1 | C15 | N2 | N3 | 177.2° | 180.0° |
| C15 | N1 | C14 | C17 | 1.3° | 0.0° |
| N1 | C15 | N3 | C16 | 1.5° | 0.0° |
| N1 | C15 | N2 | H13 | 0.0° | 0.0° |
| N1 | C15 | N2 | H14 | 120.0° | 179.9° |
| N2 | C15 | N3 | C16 | 175.4° | 180.0° |
| C15 | N2 | H13 | H14 | 120.0° | 179.9° |
| C14 | C17 | C18 | C16 | 173.0° | 180.0° |
| C14 | C17 | C18 | C8 | 2.0° | 0.0° |
| C14 | C17 | C16 | N3 | 0.7° | 0.0° |
| C14 | C17 | C18 | H11 | 178.0° | 179.9° |
| C14 | C17 | C16 | H12 | 179.2° | 180.0° |
| C9 | C8 | C7 | C2 | 56.1° | 123.1° |
| C9 | C8 | C18 | C17 | 0.8° | 0.1° |
| C9 | C8 | C18 | C7 | 178.5° | 179.9° |
| C9 | C8 | C7 | C6 | 125.8° | 56.8° |
| C9 | C8 | C18 | H11 | 179.2° | 180.0° |
| C15 | N3 | C16 | C17 | 0.0° | 0.0° |
| C15 | N3 | C16 | H12 | 179.9° | 180.0° |
| N3 | C15 | N2 | H13 | 177.2° | 180.0° |
| N3 | C15 | N2 | H14 | 62.8° | 0.1° |
| C3 | C2 | C7 | C8 | 176.0° | 179.8° |
| C2 | C3 | C4 | H5 | 180.0° | 179.7° |
| C3 | C2 | C7 | C6 | 2.0° | 0.3° |
| C2 | C3 | C4 | O | 172.9° | 179.8° |
| C2 | C3 | C4 | C5 | 2.1° | 0.5° |
| C3 | C2 | C1 | H6 | 163.5° | 19.4° |
| C3 | C2 | C1 | H7 | 44.4° | 139.4° |
| C2 | C7 | C8 | C18 | 125.4° | 57.0° |
| C2 | C7 | C8 | C6 | 178.0° | 179.9° |
| C7 | C2 | C3 | C4 | 2.3° | 0.6° |
| C2 | C7 | C6 | C5 | 1.8° | 0.0° |
| C2 | C7 | C6 | H1 | 178.2° | 180.0° |
| C7 | C2 | C3 | H5 | 177.8° | 179.8° |
| C7 | C2 | C1 | H6 | 22.2° | 160.1° |
| C7 | C2 | C1 | H7 | 141.3° | 40.0° |
| C17 | C18 | C8 | H11 | 180.0° | 179.9° |
| C17 | C18 | C8 | C7 | 177.7° | 180.0° |
| C18 | C17 | C16 | N3 | 172.6° | 180.0° |
| C18 | C17 | C16 | H12 | 7.5° | 0.1° |
| C16 | C17 | C18 | C8 | 171.0° | 180.0° |
| C17 | C16 | N3 | H12 | 180.0° | 179.9° |
| C16 | C17 | C18 | H11 | 9.0° | 0.1° |
| C18 | C8 | C7 | C6 | 52.6° | 123.1° |
| C18 | C8 | C9 | H15 | 179.3° | 179.9° |
| C8 | C7 | C6 | C5 | 176.4° | 180.0° |
| C8 | C7 | C6 | H1 | 3.6° | 0.1° |
| C7 | C8 | C18 | H11 | 2.3° | 0.1° |
| C7 | C8 | C9 | H15 | 0.8° | 0.0° |
| C3 | C4 | O | C5 | 174.7° | 179.7° |
| C3 | C4 | C5 | C6 | 1.9° | 0.2° |
| C3 | C4 | C5 | F | 176.7° | 179.7° |
| C3 | C4 | O | H4 | 180.0° | 89.7° |
| C7 | C6 | C5 | C4 | 1.8° | 0.0° |
| C7 | C6 | C5 | H1 | 180.0° | 179.9° |
| C7 | C6 | C5 | F | 176.8° | 179.9° |
| O | C4 | C5 | C6 | 172.9° | 179.9° |
| O | C4 | C5 | F | 8.5° | 0.0° |
| O | C4 | C3 | H5 | 7.1° | 0.1° |
| C4 | C5 | C6 | F | 178.6° | 179.9° |
| C4 | C5 | C6 | H1 | 178.2° | 179.9° |
| C5 | C4 | O | H4 | 5.3° | 90.0° |
| C5 | C4 | C3 | H5 | 177.9° | 179.8° |
| F | C5 | C6 | H1 | 3.2° | 0.0° |
| H2 | C13 | C11 | H17 | 139.7° | 65.0° |
| H2 | C13 | O1 | H21 | 59.8° | 60.0° |
| H3 | C13 | C11 | H17 | 100.7° | 55.0° |
| H3 | C13 | O1 | H21 | 59.8° | 59.9° |
| H6 | C1 | C | H8 | 59.5° | 59.3° |
| H6 | C1 | C | H9 | 60.5° | 179.3° |
| H6 | C1 | C | H10 | 179.5° | 60.7° |
| H7 | C1 | C | H8 | 59.5° | 60.7° |
| H7 | C1 | C | H9 | 179.5° | 59.3° |
| H7 | C1 | C | H10 | 60.5° | 179.4° |
| H8 | C | H9 | H10 | 120.0° | 119.9° |
| H16 | N | C11 | H17 | 148.3° | 145.0° |
| H17 | C11 | C12 | H18 | 57.4° | 180.0° |
| H17 | C11 | C12 | H19 | 62.6° | 60.0° |
| H17 | C11 | C12 | H20 | 177.4° | 60.0° |
| H18 | C12 | H19 | H20 | 119.9° | 120.0° |
