IUJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | N | sing | 1.47Å | 1.43Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.55Å | 1.52Å | |
| C17 | N1 | sing | 1.48Å | 1.45Å | |
| N | C | sing | 1.35Å | 1.31Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N1 | sing | 1.40Å | 1.38Å | |
| C16 | C15 | sing | 1.55Å | 1.52Å | |
| O | C | doub | 1.22Å | 1.22Å | |
| N1 | C14 | sing | 1.47Å | 1.44Å | |
| C | C1 | sing | 1.48Å | 1.49Å | |
| C15 | C14 | sing | 1.54Å | 1.52Å | |
| C1 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | F | sing | 1.35Å | 1.34Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | N | 112.6° | 109.5° |
| C7 | C8 | C9 | 118.3° | 119.9° |
| C7 | C8 | C13 | 120.4° | 119.9° |
| C8 | C7 | H17 | 108.7° | 109.5° |
| C8 | C7 | H18 | 108.7° | 109.5° |
| C7 | N | C | 109.9° | 120.0° |
| C7 | N | H4 | 125.1° | 120.0° |
| N | C7 | H17 | 108.7° | 109.5° |
| N | C7 | H18 | 108.7° | 109.4° |
| C8 | C9 | C10 | 119.5° | 120.1° |
| C9 | C8 | C13 | 121.2° | 120.1° |
| C8 | C9 | H19 | 120.2° | 120.0° |
| C9 | C10 | C11 | 118.9° | 119.9° |
| C9 | C10 | H5 | 120.6° | 120.0° |
| C10 | C9 | H19 | 120.2° | 119.9° |
| C8 | C13 | C12 | 119.4° | 120.1° |
| C8 | C13 | H7 | 120.3° | 120.0° |
| C10 | C11 | C12 | 122.1° | 119.9° |
| C10 | C11 | N1 | 118.8° | 120.1° |
| C11 | C10 | H5 | 120.6° | 120.1° |
| C16 | C17 | N1 | 100.1° | 104.8° |
| C17 | C16 | C15 | 107.1° | 101.7° |
| C17 | C16 | H12 | 110.1° | 110.9° |
| C17 | C16 | H13 | 110.1° | 111.0° |
| C16 | C17 | H14 | 111.7° | 110.4° |
| C16 | C17 | H15 | 111.7° | 110.4° |
| C17 | N1 | C11 | 119.9° | 111.0° |
| C17 | N1 | C14 | 118.8° | 108.6° |
| N1 | C17 | H14 | 111.8° | 110.3° |
| N1 | C17 | H15 | 111.8° | 110.4° |
| N | C | O | 119.1° | 120.0° |
| N | C | C1 | 119.6° | 120.0° |
| C | N | H4 | 125.0° | 120.0° |
| C13 | C12 | C11 | 118.8° | 119.9° |
| C13 | C12 | H6 | 120.6° | 120.1° |
| C12 | C13 | H7 | 120.3° | 119.9° |
| C12 | C11 | N1 | 119.0° | 120.0° |
| C11 | C12 | H6 | 120.6° | 120.1° |
| C11 | N1 | C14 | 121.2° | 111.0° |
| C16 | C15 | C14 | 108.2° | 103.0° |
| C16 | C15 | H10 | 109.8° | 110.7° |
| C16 | C15 | H11 | 109.8° | 110.8° |
| C15 | C16 | H12 | 110.0° | 111.0° |
| C15 | C16 | H13 | 110.1° | 111.0° |
| O | C | C1 | 121.2° | 120.0° |
| N1 | C14 | C15 | 100.9° | 107.3° |
| N1 | C14 | H8 | 111.6° | 109.9° |
| N1 | C14 | H9 | 111.6° | 109.9° |
| C | C1 | C2 | 119.8° | 120.1° |
| C | C1 | C6 | 119.3° | 120.1° |
| C15 | C14 | H8 | 111.6° | 109.9° |
| C15 | C14 | H9 | 111.6° | 110.1° |
| C14 | C15 | H10 | 109.8° | 110.7° |
| C14 | C15 | H11 | 109.8° | 110.7° |
| C2 | C1 | C6 | 120.9° | 119.8° |
| C1 | C2 | C3 | 119.0° | 119.8° |
| C1 | C2 | H3 | 120.5° | 120.1° |
| C1 | C6 | C5 | 120.0° | 119.8° |
| C1 | C6 | H2 | 120.0° | 120.1° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C3 | C2 | H3 | 120.5° | 120.1° |
| C2 | C3 | H16 | 119.9° | 119.9° |
| C6 | C5 | C4 | 119.5° | 120.1° |
| C6 | C5 | H1 | 120.2° | 119.9° |
| C5 | C6 | H2 | 120.0° | 120.1° |
| C3 | C4 | C5 | 120.4° | 120.3° |
| C3 | C4 | F | 120.8° | 119.9° |
| C4 | C3 | H16 | 119.9° | 120.0° |
| C5 | C4 | F | 118.8° | 119.9° |
| C4 | C5 | H1 | 120.2° | 120.0° |
| H8 | C14 | H9 | 109.5° | 109.8° |
| H10 | C15 | H11 | 109.5° | 110.6° |
| H12 | C16 | H13 | 109.5° | 110.9° |
| H14 | C17 | H15 | 109.5° | 110.5° |
| H17 | C7 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | N | H17 | 120.4° | 120.1° |
| C8 | C7 | N | H18 | 120.5° | 120.0° |
| C7 | C8 | C9 | C13 | 177.9° | 179.7° |
| C7 | C8 | C9 | C10 | 178.7° | 179.8° |
| C8 | C7 | N | C | 90.2° | 180.0° |
| C7 | C8 | C13 | C12 | 178.8° | 180.0° |
| C8 | C7 | N | H4 | 89.8° | 0.1° |
| C7 | C8 | C13 | H7 | 1.2° | 0.0° |
| C8 | C7 | H17 | H18 | 118.6° | 120.0° |
| C7 | C8 | C9 | H19 | 1.4° | 0.3° |
| N | C7 | C8 | C9 | 135.1° | 89.8° |
| N | C7 | C8 | C13 | 47.0° | 90.0° |
| C7 | N | C | H4 | 180.0° | 179.9° |
| C7 | N | C | O | 1.7° | 0.1° |
| C7 | N | C | C1 | 175.9° | 180.0° |
| N | C7 | H17 | H18 | 118.6° | 119.9° |
| C8 | C9 | C10 | H19 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C9 | C8 | C13 | C12 | 1.0° | 0.3° |
| C8 | C9 | C10 | H5 | 179.8° | 179.7° |
| C9 | C8 | C13 | H7 | 179.0° | 179.8° |
| C9 | C8 | C7 | H17 | 14.6° | 30.3° |
| C9 | C8 | C7 | H18 | 104.5° | 150.3° |
| C10 | C9 | C8 | C13 | 0.8° | 0.1° |
| C9 | C10 | C11 | H5 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 1.0° | 0.3° |
| C9 | C10 | C11 | N1 | 178.9° | 179.8° |
| C8 | C13 | C12 | H7 | 180.0° | 179.9° |
| C8 | C13 | C12 | C11 | 0.1° | 0.6° |
| C8 | C13 | C12 | H6 | 179.8° | 180.0° |
| C13 | C8 | C7 | H17 | 167.5° | 150.0° |
| C13 | C8 | C7 | H18 | 73.4° | 30.0° |
| C13 | C8 | C9 | H19 | 179.3° | 179.9° |
| C10 | C11 | N1 | C17 | 32.2° | 22.8° |
| C10 | C11 | C12 | C13 | 0.9° | 0.6° |
| C10 | C11 | C12 | N1 | 177.9° | 179.9° |
| C10 | C11 | N1 | C14 | 150.4° | 143.7° |
| C10 | C11 | C12 | H6 | 179.2° | 180.0° |
| C11 | C10 | C9 | H19 | 179.8° | 180.0° |
| C16 | C17 | N1 | H14 | 118.4° | 118.8° |
| C16 | C17 | N1 | H15 | 118.4° | 118.8° |
| C16 | C17 | N1 | C11 | 159.1° | 146.4° |
| C17 | C16 | C15 | H12 | 119.6° | 118.0° |
| C17 | C16 | C15 | H13 | 119.6° | 118.1° |
| C16 | C17 | N1 | C14 | 18.3° | 24.1° |
| C17 | C16 | C15 | C14 | 19.4° | 35.6° |
| C17 | C16 | C15 | H10 | 139.2° | 154.1° |
| C17 | C16 | C15 | H11 | 100.4° | 82.8° |
| C17 | C16 | H12 | H13 | 121.1° | 123.8° |
| C16 | C17 | H14 | H15 | 124.3° | 122.4° |
| C17 | N1 | C11 | C12 | 145.8° | 157.1° |
| C17 | N1 | C11 | C14 | 177.4° | 120.9° |
| N1 | C17 | C16 | C15 | 21.4° | 37.0° |
| C17 | N1 | C14 | C15 | 6.8° | 1.0° |
| C17 | N1 | C14 | H8 | 111.8° | 120.4° |
| C17 | N1 | C14 | H9 | 125.5° | 118.7° |
| N1 | C17 | C16 | H12 | 98.2° | 81.0° |
| N1 | C17 | C16 | H13 | 141.1° | 155.2° |
| N1 | C17 | H14 | H15 | 124.4° | 122.3° |
| N | C | O | C1 | 177.5° | 179.9° |
| N | C | C1 | C2 | 15.2° | 179.9° |
| N | C | C1 | C6 | 165.5° | 0.1° |
| C | N | C7 | H17 | 30.3° | 59.9° |
| C | N | C7 | H18 | 149.4° | 60.1° |
| C13 | C12 | C11 | H6 | 180.0° | 179.4° |
| C13 | C12 | C11 | N1 | 178.7° | 179.5° |
| C12 | C11 | N1 | C14 | 31.6° | 36.2° |
| C12 | C11 | C10 | H5 | 178.9° | 180.0° |
| C11 | C12 | C13 | H7 | 179.8° | 179.5° |
| C11 | N1 | C14 | C15 | 170.6° | 123.3° |
| N1 | C11 | C10 | H5 | 1.0° | 0.1° |
| N1 | C11 | C12 | H6 | 1.3° | 0.1° |
| C11 | N1 | C14 | H8 | 70.8° | 117.3° |
| C11 | N1 | C14 | H9 | 52.0° | 3.7° |
| C11 | N1 | C17 | H14 | 82.4° | 27.6° |
| C11 | N1 | C17 | H15 | 40.7° | 94.8° |
| C16 | C15 | C14 | N1 | 8.2° | 22.3° |
| C16 | C15 | C14 | H10 | 119.8° | 118.4° |
| C16 | C15 | C14 | H11 | 119.8° | 118.5° |
| C16 | C15 | C14 | H8 | 126.7° | 97.2° |
| C16 | C15 | C14 | H9 | 110.5° | 141.8° |
| C16 | C15 | H10 | H11 | 120.6° | 123.3° |
| C15 | C16 | H12 | H13 | 121.1° | 123.9° |
| C15 | C16 | C17 | H14 | 97.0° | 81.7° |
| C15 | C16 | C17 | H15 | 139.9° | 155.9° |
| O | C | C1 | C2 | 162.4° | 0.0° |
| O | C | C1 | C6 | 17.0° | 180.0° |
| O | C | N | H4 | 178.4° | 180.0° |
| N1 | C14 | C15 | H8 | 118.6° | 119.4° |
| N1 | C14 | C15 | H9 | 118.6° | 119.5° |
| N1 | C14 | H8 | H9 | 124.0° | 121.0° |
| N1 | C14 | C15 | H10 | 127.9° | 140.7° |
| N1 | C14 | C15 | H11 | 111.6° | 96.3° |
| C14 | N1 | C17 | H14 | 100.1° | 94.7° |
| C14 | N1 | C17 | H15 | 136.8° | 142.9° |
| C | C1 | C2 | C6 | 179.3° | 180.0° |
| C | C1 | C2 | C3 | 179.5° | 179.7° |
| C | C1 | C6 | C5 | 179.8° | 180.0° |
| C | C1 | C6 | H2 | 0.2° | 0.0° |
| C | C1 | C2 | H3 | 0.5° | 0.2° |
| C1 | C | N | H4 | 4.1° | 0.1° |
| C15 | C14 | H8 | H9 | 124.0° | 121.2° |
| C14 | C15 | H10 | H11 | 120.6° | 123.1° |
| C14 | C15 | C16 | H12 | 100.2° | 82.4° |
| C14 | C15 | C16 | H13 | 139.1° | 153.8° |
| C1 | C2 | C3 | H3 | 180.0° | 179.4° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C2 | C1 | C6 | H2 | 179.5° | 180.0° |
| C1 | C2 | C3 | H16 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C1 | C6 | C5 | H1 | 179.5° | 179.7° |
| C6 | C1 | C2 | H3 | 179.9° | 179.7° |
| C2 | C3 | C4 | H16 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| C2 | C3 | C4 | F | 179.9° | 179.4° |
| C6 | C5 | C4 | C3 | 0.3° | 0.2° |
| C6 | C5 | C4 | H1 | 180.0° | 179.8° |
| C6 | C5 | C4 | F | 179.6° | 179.7° |
| C3 | C4 | C5 | F | 179.9° | 179.9° |
| C3 | C4 | C5 | H1 | 179.7° | 180.0° |
| C4 | C3 | C2 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | H2 | 179.5° | 179.9° |
| C5 | C4 | C3 | H16 | 180.0° | 180.0° |
| F | C4 | C5 | H1 | 0.4° | 0.1° |
| F | C4 | C3 | H16 | 0.1° | 0.1° |
| H1 | C5 | C6 | H2 | 0.5° | 0.2° |
| H3 | C2 | C3 | H16 | 0.1° | 0.5° |
| H4 | N | C7 | H17 | 149.7° | 120.0° |
| H4 | N | C7 | H18 | 30.7° | 120.0° |
| H5 | C10 | C9 | H19 | 0.3° | 0.4° |
| H6 | C12 | C13 | H7 | 0.2° | 0.1° |
| H8 | C14 | C15 | H10 | 113.5° | 21.2° |
| H8 | C14 | C15 | H11 | 7.0° | 144.3° |
| H9 | C14 | C15 | H10 | 9.3° | 99.8° |
| H9 | C14 | C15 | H11 | 129.8° | 23.2° |
| H10 | C15 | C16 | H12 | 19.6° | 36.0° |
| H10 | C15 | C16 | H13 | 101.2° | 87.8° |
| H11 | C15 | C16 | H12 | 140.0° | 159.2° |
| H11 | C15 | C16 | H13 | 19.3° | 35.3° |
| H12 | C16 | C17 | H14 | 143.4° | 160.2° |
| H12 | C16 | C17 | H15 | 20.3° | 37.8° |
| H13 | C16 | C17 | H14 | 22.6° | 36.4° |
| H13 | C16 | C17 | H15 | 100.4° | 86.0° |
