77T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| O9 | C7 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N15 | C14 | trip | 1.14Å | 1.13Å | |
| C14 | C13 | sing | 1.43Å | 1.43Å | |
| C13 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | N4 | sing | 1.39Å | 1.42Å | |
| C10 | C18 | doub | 1.39Å | 1.44Å | Aromatic |
| N4 | C2 | sing | 1.48Å | 1.47Å | |
| N4 | C5 | sing | 1.49Å | 1.50Å | |
| C16 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | F17 | sing | 1.35Å | 1.37Å | |
| C2 | C7 | sing | 1.54Å | 1.53Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.55Å | 1.55Å | |
| C5 | C6 | sing | 1.55Å | 1.55Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| O9 | H12 | sing | 0.97Å | 0.95Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N4 | 112.4° | 109.9° |
| C1 | C2 | C7 | 108.9° | 109.9° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C1 | C2 | H11 | 110.3° | 109.9° |
| O9 | C7 | C2 | 112.4° | 110.4° |
| O9 | C7 | C8 | 110.2° | 110.3° |
| O9 | C7 | C6 | 109.4° | 110.3° |
| C7 | O9 | H12 | 109.5° | 114.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C12 | C11 | C10 | 122.0° | 120.1° |
| C12 | C11 | H13 | 119.0° | 119.9° |
| C11 | C12 | H14 | 120.0° | 120.0° |
| C12 | C13 | C14 | 115.5° | 120.1° |
| C12 | C13 | C16 | 120.5° | 119.8° |
| C13 | C12 | H14 | 119.9° | 120.0° |
| C11 | C10 | N4 | 111.9° | 119.9° |
| C11 | C10 | C18 | 118.4° | 120.2° |
| C10 | C11 | H13 | 119.0° | 120.0° |
| N15 | C14 | C13 | 178.8° | 180.0° |
| C14 | C13 | C16 | 123.9° | 120.1° |
| C13 | C16 | C18 | 119.1° | 119.9° |
| C13 | C16 | F17 | 120.5° | 120.1° |
| N4 | C10 | C18 | 129.7° | 119.9° |
| C10 | N4 | C2 | 122.0° | 111.0° |
| C10 | N4 | C5 | 115.0° | 111.0° |
| C10 | C18 | C16 | 119.9° | 120.0° |
| C10 | C18 | C19 | 125.2° | 120.0° |
| C2 | N4 | C5 | 108.3° | 105.8° |
| N4 | C2 | C7 | 103.7° | 107.1° |
| N4 | C2 | H11 | 111.1° | 110.1° |
| N4 | C5 | C6 | 105.3° | 103.3° |
| N4 | C5 | H1 | 110.5° | 110.7° |
| N4 | C5 | H2 | 110.5° | 110.8° |
| C18 | C16 | F17 | 120.4° | 120.1° |
| C16 | C18 | C19 | 114.9° | 120.0° |
| C2 | C7 | C8 | 109.1° | 110.3° |
| C2 | C7 | C6 | 101.6° | 105.1° |
| C7 | C2 | H11 | 110.3° | 109.9° |
| C18 | C19 | H15 | 109.5° | 109.5° |
| C18 | C19 | H16 | 109.4° | 109.5° |
| C18 | C19 | H17 | 109.5° | 109.5° |
| C8 | C7 | C6 | 113.9° | 110.3° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.4° |
| C7 | C8 | H7 | 109.4° | 109.5° |
| C7 | C6 | C5 | 103.7° | 102.9° |
| C7 | C6 | H3 | 110.9° | 110.7° |
| C7 | C6 | H4 | 110.9° | 110.9° |
| C6 | C5 | H1 | 110.5° | 110.7° |
| C6 | C5 | H2 | 110.5° | 110.7° |
| C5 | C6 | H3 | 110.9° | 110.7° |
| C5 | C6 | H4 | 110.9° | 110.8° |
| H1 | C5 | H2 | 109.5° | 110.6° |
| H3 | C6 | H4 | 109.5° | 110.6° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H5 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C7 | O9 | 44.5° | 1.6° |
| C1 | C2 | N4 | C10 | 74.0° | 94.8° |
| C1 | C2 | N4 | C7 | 117.4° | 119.3° |
| C1 | C2 | N4 | H11 | 124.1° | 121.2° |
| C1 | C2 | N4 | C5 | 148.9° | 144.7° |
| C1 | C2 | C7 | H11 | 121.1° | 121.1° |
| C1 | C2 | C7 | C8 | 78.0° | 120.5° |
| C1 | C2 | C7 | C6 | 161.4° | 120.6° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 119.9° |
| O9 | C7 | C2 | N4 | 75.3° | 117.7° |
| O9 | C7 | C2 | C8 | 122.5° | 122.2° |
| O9 | C7 | C2 | C6 | 116.8° | 119.0° |
| O9 | C7 | C8 | C6 | 123.4° | 122.1° |
| O9 | C7 | C6 | C5 | 82.9° | 141.0° |
| O9 | C7 | C6 | H3 | 158.0° | 22.6° |
| O9 | C7 | C6 | H4 | 36.1° | 100.6° |
| O9 | C7 | C8 | H5 | 180.0° | 179.4° |
| O9 | C7 | C8 | H6 | 60.0° | 59.3° |
| O9 | C7 | C8 | H7 | 60.0° | 60.6° |
| O9 | C7 | C2 | H11 | 165.7° | 122.7° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 179.4° | 180.0° |
| C11 | C12 | C13 | C16 | 0.4° | 0.3° |
| C12 | C11 | C10 | N4 | 179.9° | 180.0° |
| C12 | C11 | C10 | C18 | 0.7° | 0.3° |
| C13 | C12 | C11 | C10 | 0.7° | 0.0° |
| C12 | C13 | C14 | N15 | 167.2° | 87.6° |
| C12 | C13 | C14 | C16 | 179.8° | 179.7° |
| C12 | C13 | C16 | C18 | 0.2° | 0.3° |
| C12 | C13 | C16 | F17 | 179.9° | 180.0° |
| C13 | C12 | C11 | H13 | 179.3° | 180.0° |
| C11 | C10 | N4 | C18 | 179.3° | 179.7° |
| C11 | C10 | N4 | C2 | 176.5° | 60.3° |
| C11 | C10 | N4 | C5 | 49.0° | 57.1° |
| C11 | C10 | C18 | C16 | 0.4° | 0.2° |
| C11 | C10 | C18 | C19 | 179.9° | 179.7° |
| C10 | C11 | C12 | H14 | 179.3° | 180.0° |
| N15 | C14 | C13 | C16 | 13.0° | 92.7° |
| C14 | C13 | C16 | C18 | 179.6° | 180.0° |
| C14 | C13 | C16 | F17 | 0.1° | 0.3° |
| C14 | C13 | C12 | H14 | 0.6° | 0.0° |
| C13 | C16 | C18 | C10 | 0.2° | 0.0° |
| C13 | C16 | C18 | F17 | 179.7° | 179.6° |
| C13 | C16 | C18 | C19 | 179.9° | 180.0° |
| C16 | C13 | C12 | H14 | 179.6° | 179.7° |
| C10 | N4 | C2 | C5 | 137.1° | 120.5° |
| N4 | C10 | C18 | C16 | 179.7° | 180.0° |
| C10 | N4 | C2 | C7 | 168.6° | 145.9° |
| N4 | C10 | C18 | C19 | 0.6° | 0.0° |
| C10 | N4 | C5 | C6 | 148.8° | 159.7° |
| C10 | N4 | C5 | H1 | 91.9° | 41.3° |
| C10 | N4 | C5 | H2 | 29.4° | 81.8° |
| C10 | N4 | C2 | H11 | 50.1° | 26.4° |
| N4 | C10 | C11 | H13 | 0.1° | 0.0° |
| C18 | C10 | N4 | C2 | 2.8° | 120.0° |
| C18 | C10 | N4 | C5 | 131.7° | 122.6° |
| C10 | C18 | C16 | C19 | 179.7° | 180.0° |
| C10 | C18 | C16 | F17 | 179.9° | 179.7° |
| C18 | C10 | C11 | H13 | 179.3° | 179.8° |
| C10 | C18 | C19 | H15 | 89.8° | 90.0° |
| C10 | C18 | C19 | H16 | 150.2° | 150.0° |
| C10 | C18 | C19 | H17 | 30.2° | 30.0° |
| N4 | C2 | C7 | H11 | 119.0° | 119.6° |
| N4 | C2 | C7 | C8 | 162.2° | 120.1° |
| N4 | C2 | C7 | C6 | 41.6° | 1.3° |
| C2 | N4 | C5 | C6 | 8.3° | 39.2° |
| C2 | N4 | C5 | H1 | 127.7° | 79.2° |
| C2 | N4 | C5 | H2 | 111.0° | 157.7° |
| N4 | C2 | C1 | H8 | 180.0° | 177.5° |
| N4 | C2 | C1 | H9 | 60.0° | 62.4° |
| N4 | C2 | C1 | H10 | 60.0° | 57.5° |
| C5 | N4 | C2 | C7 | 31.5° | 25.4° |
| N4 | C5 | C6 | C7 | 17.7° | 37.4° |
| N4 | C5 | C6 | H1 | 119.3° | 118.5° |
| N4 | C5 | C6 | H2 | 119.4° | 118.6° |
| N4 | C5 | H1 | H2 | 121.9° | 123.2° |
| N4 | C5 | C6 | H3 | 101.3° | 80.9° |
| N4 | C5 | C6 | H4 | 136.8° | 156.0° |
| C5 | N4 | C2 | H11 | 87.0° | 94.1° |
| C16 | C18 | C19 | H15 | 89.9° | 90.0° |
| C16 | C18 | C19 | H16 | 30.1° | 30.0° |
| C16 | C18 | C19 | H17 | 150.1° | 149.9° |
| F17 | C16 | C18 | C19 | 0.4° | 0.3° |
| C2 | C7 | C8 | C6 | 112.7° | 115.7° |
| C2 | C7 | C6 | C5 | 36.0° | 21.9° |
| C2 | C7 | C6 | H3 | 83.1° | 96.4° |
| C2 | C7 | C6 | H4 | 155.1° | 140.4° |
| C2 | C7 | C8 | H5 | 56.2° | 57.1° |
| C2 | C7 | C8 | H6 | 63.8° | 62.9° |
| C2 | C7 | C8 | H7 | 176.2° | 177.2° |
| C7 | C2 | C1 | H8 | 65.7° | 60.0° |
| C7 | C2 | C1 | H9 | 174.3° | 180.0° |
| C7 | C2 | C1 | H10 | 54.3° | 60.0° |
| C2 | C7 | O9 | H12 | 180.0° | 178.6° |
| C18 | C19 | H15 | H16 | 120.0° | 120.0° |
| C18 | C19 | H15 | H17 | 120.0° | 120.0° |
| C18 | C19 | H16 | H17 | 120.0° | 120.0° |
| C8 | C7 | C6 | C5 | 153.2° | 97.0° |
| C8 | C7 | C6 | H3 | 34.1° | 144.7° |
| C8 | C7 | C6 | H4 | 87.8° | 21.5° |
| C7 | C8 | H5 | H6 | 120.0° | 120.0° |
| C7 | C8 | H5 | H7 | 120.0° | 120.0° |
| C7 | C8 | H6 | H7 | 120.0° | 120.0° |
| C8 | C7 | C2 | H11 | 43.1° | 0.5° |
| C8 | C7 | O9 | H12 | 58.1° | 59.2° |
| C7 | C6 | C5 | H3 | 119.1° | 118.3° |
| C7 | C6 | C5 | H4 | 119.1° | 118.6° |
| C7 | C6 | C5 | H1 | 101.6° | 81.1° |
| C7 | C6 | C5 | H2 | 137.1° | 156.0° |
| C7 | C6 | H3 | H4 | 122.7° | 123.3° |
| C6 | C7 | C8 | H5 | 56.6° | 58.5° |
| C6 | C7 | C8 | H6 | 176.5° | 178.6° |
| C6 | C7 | C8 | H7 | 63.4° | 61.5° |
| C6 | C7 | C2 | H11 | 77.5° | 118.3° |
| C6 | C7 | O9 | H12 | 68.0° | 62.8° |
| C6 | C5 | H1 | H2 | 121.9° | 123.0° |
| C5 | C6 | H3 | H4 | 122.7° | 123.2° |
| H1 | C5 | C6 | H3 | 139.3° | 160.6° |
| H1 | C5 | C6 | H4 | 17.4° | 37.5° |
| H2 | C5 | C6 | H3 | 18.0° | 37.7° |
| H2 | C5 | C6 | H4 | 103.8° | 85.4° |
| H5 | C8 | H6 | H7 | 120.0° | 120.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H8 | C1 | C2 | H11 | 55.4° | 61.1° |
| H9 | C1 | C2 | H11 | 64.6° | 58.9° |
| H10 | C1 | C2 | H11 | 175.4° | 178.9° |
| H13 | C11 | C12 | H14 | 0.7° | 0.1° |
| H15 | C19 | H16 | H17 | 120.0° | 120.0° |
