T75
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C22 | doub | 1.22Å | 1.22Å | |
| C22 | C23 | sing | 1.48Å | 1.48Å | |
| C22 | N19 | sing | 1.35Å | 1.36Å | |
| C23 | C29 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| N19 | C8 | sing | 1.39Å | 1.41Å | |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N9 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| N9 | C10 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.47Å | |
| C5 | S4 | sing | 1.76Å | 1.76Å | Aromatic |
| C5 | C1 | doub | 1.37Å | 1.39Å | Aromatic |
| S4 | C3 | sing | 1.71Å | 1.70Å | Aromatic |
| C3 | C20 | sing | 1.51Å | 1.51Å | |
| C3 | N2 | doub | 1.29Å | 1.28Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| N2 | C1 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C12 | sing | 1.48Å | 1.49Å | |
| C12 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C18 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| N19 | H19 | sing | 0.97Å | 1.00Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C22 | C23 | 118.4° | 120.0° |
| O24 | C22 | N19 | 124.0° | 120.0° |
| C23 | C22 | N19 | 117.6° | 120.0° |
| C22 | C23 | C29 | 119.9° | 120.1° |
| C22 | C23 | C25 | 120.8° | 120.2° |
| C22 | N19 | C8 | 127.5° | 120.0° |
| C22 | N19 | H19 | 116.3° | 119.9° |
| C29 | C23 | C25 | 119.3° | 119.7° |
| C23 | C29 | C28 | 119.9° | 119.8° |
| C23 | C29 | H29 | 120.0° | 120.1° |
| C23 | C25 | C26 | 119.9° | 119.8° |
| C23 | C25 | H25 | 120.1° | 120.1° |
| C29 | C28 | C27 | 120.3° | 120.1° |
| C28 | C29 | H29 | 120.0° | 120.1° |
| C29 | C28 | H28 | 119.9° | 119.9° |
| C28 | C27 | C26 | 120.2° | 120.3° |
| C27 | C28 | H28 | 119.9° | 119.9° |
| C28 | C27 | H27 | 119.9° | 119.8° |
| C27 | C26 | C25 | 120.4° | 120.2° |
| C26 | C27 | H27 | 119.9° | 119.9° |
| C27 | C26 | H26 | 119.8° | 120.0° |
| C26 | C25 | H25 | 120.0° | 120.1° |
| C25 | C26 | H26 | 119.8° | 119.9° |
| N19 | C8 | C7 | 124.3° | 119.6° |
| N19 | C8 | N9 | 116.2° | 119.6° |
| C8 | N19 | H19 | 116.3° | 120.0° |
| C7 | C8 | N9 | 119.5° | 120.7° |
| C8 | C7 | C6 | 119.9° | 118.9° |
| C8 | C7 | H7 | 120.0° | 120.5° |
| C8 | N9 | C10 | 121.8° | 122.0° |
| C7 | C6 | C11 | 118.1° | 118.2° |
| C7 | C6 | C5 | 119.0° | 120.9° |
| C6 | C7 | H7 | 120.0° | 120.5° |
| N9 | C10 | C11 | 122.3° | 121.0° |
| N9 | C10 | H10 | 118.8° | 119.5° |
| C10 | C11 | C6 | 118.3° | 119.1° |
| C11 | C10 | H10 | 118.8° | 119.5° |
| C10 | C11 | H11 | 120.8° | 120.4° |
| C11 | C6 | C5 | 122.7° | 120.9° |
| C6 | C11 | H11 | 120.8° | 120.5° |
| C6 | C5 | S4 | 119.3° | 126.2° |
| C6 | C5 | C1 | 132.9° | 126.1° |
| S4 | C5 | C1 | 107.7° | 107.7° |
| C5 | S4 | C3 | 91.3° | 90.6° |
| C5 | C1 | N2 | 112.4° | 113.5° |
| C5 | C1 | C12 | 126.4° | 123.3° |
| S4 | C3 | C20 | 122.3° | 124.6° |
| S4 | C3 | N2 | 111.0° | 110.8° |
| C20 | C3 | N2 | 126.6° | 124.6° |
| C3 | C20 | C21 | 111.0° | 109.5° |
| C3 | C20 | H201 | 109.1° | 109.5° |
| C3 | C20 | H202 | 109.1° | 109.4° |
| C3 | N2 | C1 | 117.6° | 117.4° |
| C21 | C20 | H201 | 109.1° | 109.5° |
| C21 | C20 | H202 | 109.1° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.4° |
| C20 | C21 | H212 | 109.5° | 109.4° |
| C20 | C21 | H213 | 109.5° | 109.5° |
| N2 | C1 | C12 | 121.2° | 123.2° |
| C1 | C12 | C17 | 121.2° | 120.1° |
| C1 | C12 | C13 | 120.2° | 120.1° |
| C17 | C12 | C13 | 118.5° | 119.8° |
| C12 | C17 | C16 | 120.4° | 119.9° |
| C12 | C17 | H17 | 119.8° | 120.1° |
| C12 | C13 | C14 | 121.0° | 119.8° |
| C12 | C13 | H13 | 119.5° | 120.1° |
| C17 | C16 | C15 | 120.0° | 120.1° |
| C16 | C17 | H17 | 119.8° | 120.1° |
| C17 | C16 | H16 | 120.0° | 119.9° |
| C16 | C15 | C14 | 119.3° | 120.3° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C16 | C15 | H15 | 120.4° | 119.8° |
| C15 | C14 | C18 | 121.3° | 120.0° |
| C15 | C14 | C13 | 120.8° | 120.2° |
| C14 | C15 | H15 | 120.4° | 119.9° |
| C18 | C14 | C13 | 117.9° | 119.9° |
| C14 | C18 | H181 | 109.5° | 109.5° |
| C14 | C18 | H182 | 109.4° | 109.5° |
| C14 | C18 | H183 | 109.4° | 109.5° |
| C14 | C13 | H13 | 119.5° | 120.1° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.4° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.6° |
| H181 | C18 | H182 | 109.4° | 109.4° |
| H181 | C18 | H183 | 109.5° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C22 | C23 | N19 | 178.1° | 179.8° |
| O24 | C22 | C23 | C29 | 143.3° | 0.0° |
| O24 | C22 | C23 | C25 | 35.2° | 179.8° |
| O24 | C22 | N19 | C8 | 2.6° | 4.9° |
| O24 | C22 | N19 | H19 | 177.4° | 175.1° |
| C22 | C23 | C29 | C25 | 178.5° | 179.7° |
| C22 | C23 | C29 | C28 | 179.9° | 179.9° |
| C22 | C23 | C25 | C26 | 179.5° | 179.7° |
| C23 | C22 | N19 | C8 | 179.4° | 174.9° |
| C23 | C22 | N19 | H19 | 0.6° | 5.0° |
| C22 | C23 | C29 | H29 | 0.1° | 0.0° |
| C22 | C23 | C25 | H25 | 0.5° | 0.0° |
| N19 | C22 | C23 | C29 | 34.8° | 179.8° |
| N19 | C22 | C23 | C25 | 146.7° | 0.0° |
| C22 | N19 | C8 | H19 | 180.0° | 180.0° |
| C22 | N19 | C8 | C7 | 7.6° | 174.7° |
| C22 | N19 | C8 | N9 | 171.7° | 5.0° |
| C23 | C29 | C28 | H29 | 180.0° | 180.0° |
| C23 | C29 | C28 | C27 | 1.2° | 0.0° |
| C29 | C23 | C25 | C26 | 0.9° | 0.5° |
| C29 | C23 | C25 | H25 | 179.1° | 179.8° |
| C23 | C29 | C28 | H28 | 178.8° | 180.0° |
| C25 | C23 | C29 | C28 | 1.4° | 0.2° |
| C23 | C25 | C26 | C27 | 0.3° | 0.6° |
| C23 | C25 | C26 | H25 | 180.0° | 179.7° |
| C25 | C23 | C29 | H29 | 178.6° | 179.8° |
| C23 | C25 | C26 | H26 | 179.7° | 179.7° |
| C29 | C28 | C27 | H28 | 180.0° | 179.9° |
| C29 | C28 | C27 | C26 | 0.5° | 0.0° |
| C29 | C28 | C27 | H27 | 179.4° | 180.0° |
| C28 | C27 | C26 | H27 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 0.1° | 0.3° |
| C27 | C28 | C29 | H29 | 178.8° | 180.0° |
| C28 | C27 | C26 | H26 | 179.9° | 180.0° |
| C27 | C26 | C25 | H26 | 180.0° | 179.7° |
| C27 | C26 | C25 | H25 | 179.7° | 179.7° |
| C26 | C27 | C28 | H28 | 179.5° | 179.9° |
| C25 | C26 | C27 | H27 | 179.9° | 179.7° |
| N19 | C8 | C7 | N9 | 179.3° | 179.7° |
| N19 | C8 | C7 | C6 | 179.6° | 180.0° |
| N19 | C8 | N9 | C10 | 179.7° | 180.0° |
| N19 | C8 | C7 | H7 | 0.3° | 0.1° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C7 | C8 | N9 | C10 | 1.0° | 0.3° |
| C8 | C7 | C6 | C11 | 1.5° | 0.0° |
| C8 | C7 | C6 | C5 | 177.2° | 180.0° |
| C7 | C8 | N19 | H19 | 172.5° | 5.3° |
| N9 | C8 | C7 | C6 | 1.1° | 0.3° |
| C8 | N9 | C10 | C11 | 1.4° | 0.1° |
| N9 | C8 | N19 | H19 | 8.2° | 175.0° |
| N9 | C8 | C7 | H7 | 178.9° | 179.8° |
| C8 | N9 | C10 | H10 | 178.6° | 180.0° |
| C7 | C6 | C11 | C10 | 1.8° | 0.3° |
| C7 | C6 | C11 | C5 | 175.6° | 179.9° |
| C7 | C6 | C5 | S4 | 22.0° | 47.1° |
| C7 | C6 | C5 | C1 | 161.8° | 132.7° |
| C7 | C6 | C11 | H11 | 178.2° | 179.9° |
| N9 | C10 | C11 | H10 | 180.0° | 179.9° |
| N9 | C10 | C11 | C6 | 1.7° | 0.4° |
| N9 | C10 | C11 | H11 | 178.2° | 180.0° |
| C10 | C11 | C6 | H11 | 180.0° | 179.6° |
| C10 | C11 | C6 | C5 | 177.3° | 179.7° |
| C11 | C6 | C5 | S4 | 153.5° | 132.9° |
| C11 | C6 | C5 | C1 | 22.7° | 47.4° |
| C11 | C6 | C7 | H7 | 178.5° | 179.9° |
| C6 | C11 | C10 | H10 | 178.3° | 179.7° |
| C6 | C5 | S4 | C1 | 177.1° | 179.8° |
| C6 | C5 | S4 | C3 | 177.0° | 180.0° |
| C6 | C5 | C1 | N2 | 176.0° | 179.9° |
| C6 | C5 | C1 | C12 | 5.9° | 0.0° |
| C5 | C6 | C7 | H7 | 2.8° | 0.0° |
| C5 | C6 | C11 | H11 | 2.7° | 0.1° |
| C5 | S4 | C3 | C20 | 176.0° | 180.0° |
| C5 | S4 | C3 | N2 | 0.4° | 0.0° |
| S4 | C5 | C1 | N2 | 0.6° | 0.4° |
| S4 | C5 | C1 | C12 | 177.5° | 179.8° |
| C1 | C5 | S4 | C3 | 0.1° | 0.2° |
| C5 | C1 | N2 | C3 | 1.0° | 0.4° |
| C5 | C1 | N2 | C12 | 178.2° | 179.9° |
| C5 | C1 | C12 | C17 | 54.2° | 43.7° |
| C5 | C1 | C12 | C13 | 128.0° | 136.0° |
| S4 | C3 | C20 | N2 | 175.8° | 180.0° |
| S4 | C3 | C20 | C21 | 155.2° | 90.0° |
| S4 | C3 | N2 | C1 | 0.9° | 0.3° |
| S4 | C3 | C20 | H201 | 84.6° | 30.0° |
| S4 | C3 | C20 | H202 | 34.9° | 150.0° |
| C3 | C20 | C21 | H201 | 120.2° | 120.0° |
| C3 | C20 | C21 | H202 | 120.3° | 120.0° |
| C20 | C3 | N2 | C1 | 175.3° | 179.7° |
| C3 | C20 | H201 | H202 | 119.3° | 119.9° |
| C3 | C20 | C21 | H211 | 180.0° | 180.0° |
| C3 | C20 | C21 | H212 | 60.0° | 60.1° |
| C3 | C20 | C21 | H213 | 60.0° | 60.0° |
| N2 | C3 | C20 | C21 | 29.0° | 90.0° |
| C3 | N2 | C1 | C12 | 177.2° | 179.7° |
| N2 | C3 | C20 | H201 | 91.2° | 150.0° |
| N2 | C3 | C20 | H202 | 149.3° | 30.0° |
| C21 | C20 | H201 | H202 | 119.3° | 120.1° |
| C20 | C21 | H211 | H212 | 120.0° | 119.9° |
| C20 | C21 | H211 | H213 | 120.0° | 120.0° |
| C20 | C21 | H212 | H213 | 120.0° | 120.1° |
| N2 | C1 | C12 | C17 | 123.7° | 136.4° |
| N2 | C1 | C12 | C13 | 54.0° | 43.9° |
| C1 | C12 | C17 | C13 | 177.8° | 179.7° |
| C1 | C12 | C17 | C16 | 177.7° | 180.0° |
| C1 | C12 | C13 | C14 | 179.5° | 179.7° |
| C1 | C12 | C17 | H17 | 2.3° | 0.0° |
| C1 | C12 | C13 | H13 | 0.5° | 0.0° |
| C12 | C17 | C16 | H17 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 1.5° | 0.0° |
| C17 | C12 | C13 | C14 | 1.7° | 0.5° |
| C17 | C12 | C13 | H13 | 178.4° | 179.7° |
| C12 | C17 | C16 | H16 | 178.5° | 179.9° |
| C13 | C12 | C17 | C16 | 0.1° | 0.2° |
| C12 | C13 | C14 | C15 | 2.0° | 0.5° |
| C12 | C13 | C14 | C18 | 179.6° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C13 | C12 | C17 | H17 | 179.9° | 179.8° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 1.2° | 0.0° |
| C17 | C16 | C15 | H15 | 178.8° | 179.9° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C18 | 178.9° | 180.0° |
| C16 | C15 | C14 | C13 | 0.6° | 0.3° |
| C15 | C16 | C17 | H17 | 178.5° | 179.9° |
| C15 | C14 | C18 | C13 | 178.4° | 179.7° |
| C15 | C14 | C13 | H13 | 178.0° | 179.7° |
| C14 | C15 | C16 | H16 | 178.8° | 179.9° |
| C15 | C14 | C18 | H181 | 89.2° | 90.0° |
| C15 | C14 | C18 | H182 | 150.9° | 150.0° |
| C15 | C14 | C18 | H183 | 30.8° | 30.0° |
| C18 | C14 | C13 | H13 | 0.4° | 0.0° |
| C18 | C14 | C15 | H15 | 1.1° | 0.1° |
| C14 | C18 | H181 | H182 | 120.0° | 120.1° |
| C14 | C18 | H181 | H183 | 120.0° | 120.0° |
| C14 | C18 | H182 | H183 | 120.0° | 120.0° |
| C13 | C14 | C15 | H15 | 179.4° | 179.8° |
| C13 | C14 | C18 | H181 | 89.2° | 89.7° |
| C13 | C14 | C18 | H182 | 30.7° | 30.3° |
| C13 | C14 | C18 | H183 | 150.8° | 150.3° |
| H29 | C29 | C28 | H28 | 1.2° | 0.0° |
| H25 | C25 | C26 | H26 | 0.3° | 0.0° |
| H28 | C28 | C27 | H27 | 0.6° | 0.0° |
| H27 | C27 | C26 | H26 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 1.7° | 0.1° |
| H201 | C20 | C21 | H211 | 59.8° | 60.0° |
| H201 | C20 | C21 | H212 | 179.8° | 179.9° |
| H201 | C20 | C21 | H213 | 60.2° | 60.0° |
| H202 | C20 | C21 | H211 | 59.7° | 60.0° |
| H202 | C20 | C21 | H212 | 60.3° | 59.9° |
| H202 | C20 | C21 | H213 | 179.7° | 180.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H17 | C17 | C16 | H16 | 1.5° | 0.1° |
| H16 | C16 | C15 | H15 | 1.2° | 0.1° |
| H181 | C18 | H182 | H183 | 120.0° | 119.9° |
