E86
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C15 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | N4 | sing | 1.33Å | 1.32Å | Aromatic |
| N6 | C5 | sing | 1.39Å | 1.37Å | |
| N14 | C5 | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | N6 | sing | 1.40Å | 1.41Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | CL13 | sing | 1.74Å | 1.73Å | |
| N14 | C15 | sing | 1.33Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.48Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| N18 | C17 | sing | 1.35Å | 1.35Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N18 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C22 | sing | 1.47Å | 1.46Å | |
| C20 | C21 | doub | 1.37Å | 1.37Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N24 | C22 | sing | 1.35Å | 1.35Å | |
| C22 | O23 | doub | 1.22Å | 1.22Å | |
| N24 | C25 | sing | 1.46Å | 1.48Å | |
| N24 | HN24 | sing | 0.97Å | 1.00Å | |
| C27 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | C29 | sing | 1.51Å | 1.51Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| O28 | C27 | sing | 1.43Å | 1.43Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å | |
| C29 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C33 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C34 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.4° |
| C1 | C2 | C15 | 124.3° | 120.8° |
| C1 | C2 | C3 | 117.5° | 120.8° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C15 | C2 | C3 | 118.2° | 118.4° |
| C2 | C15 | N14 | 117.6° | 119.0° |
| C2 | C15 | C16 | 125.0° | 120.5° |
| C2 | C3 | N4 | 120.0° | 119.4° |
| C2 | C3 | H3 | 120.0° | 120.3° |
| N4 | C3 | H3 | 120.0° | 120.3° |
| C3 | N4 | C5 | 120.4° | 120.9° |
| N4 | C5 | N6 | 118.5° | 119.1° |
| N4 | C5 | N14 | 121.6° | 121.7° |
| N6 | C5 | N14 | 119.9° | 119.1° |
| C5 | N6 | C7 | 123.7° | 120.0° |
| C5 | N6 | HN6 | 118.1° | 120.0° |
| C5 | N14 | C15 | 122.2° | 120.6° |
| C7 | N6 | HN6 | 118.1° | 120.0° |
| N6 | C7 | C8 | 122.6° | 120.1° |
| N6 | C7 | C12 | 118.1° | 120.1° |
| C8 | C7 | C12 | 119.3° | 119.9° |
| C7 | C8 | C9 | 119.8° | 120.0° |
| C7 | C8 | H8 | 120.1° | 120.0° |
| C7 | C12 | C11 | 120.9° | 119.8° |
| C7 | C12 | CL13 | 118.5° | 120.1° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C8 | C9 | H9 | 119.8° | 120.0° |
| C10 | C9 | H9 | 119.7° | 119.9° |
| C9 | C10 | C11 | 120.1° | 120.2° |
| C9 | C10 | H10 | 119.9° | 119.9° |
| C11 | C10 | H10 | 120.0° | 119.9° |
| C10 | C11 | C12 | 119.4° | 120.1° |
| C10 | C11 | H11 | 120.3° | 119.9° |
| C12 | C11 | H11 | 120.3° | 120.0° |
| C11 | C12 | CL13 | 120.5° | 120.1° |
| N14 | C15 | C16 | 117.4° | 120.5° |
| C15 | C16 | C17 | 123.6° | 126.4° |
| C15 | C16 | C21 | 129.4° | 126.4° |
| C17 | C16 | C21 | 107.0° | 107.2° |
| C16 | C17 | N18 | 108.5° | 108.4° |
| C16 | C17 | H17 | 125.7° | 125.8° |
| C16 | C21 | C20 | 107.0° | 107.1° |
| C16 | C21 | H21 | 126.5° | 126.5° |
| N18 | C17 | H17 | 125.8° | 125.8° |
| C17 | N18 | C20 | 109.2° | 109.1° |
| C17 | N18 | HN18 | 125.4° | 125.5° |
| N18 | C20 | C22 | 123.3° | 125.9° |
| N18 | C20 | C21 | 108.3° | 108.2° |
| C20 | N18 | HN18 | 125.4° | 125.5° |
| C22 | C20 | C21 | 128.3° | 125.9° |
| C20 | C22 | N24 | 119.4° | 120.0° |
| C20 | C22 | O23 | 119.4° | 120.0° |
| C20 | C21 | H21 | 126.5° | 126.4° |
| N24 | C22 | O23 | 121.2° | 120.0° |
| C22 | N24 | C25 | 121.8° | 120.0° |
| C22 | N24 | HN24 | 119.1° | 120.0° |
| C25 | N24 | HN24 | 119.1° | 120.0° |
| N24 | C25 | C27 | 106.8° | 109.5° |
| N24 | C25 | C29 | 115.0° | 109.5° |
| N24 | C25 | H25 | 107.3° | 109.5° |
| C27 | C25 | C29 | 108.4° | 109.5° |
| C27 | C25 | H25 | 114.0° | 109.5° |
| C25 | C27 | O28 | 110.9° | 109.5° |
| C25 | C27 | H27 | 109.0° | 109.5° |
| C25 | C27 | H27A | 109.0° | 109.4° |
| C29 | C25 | H25 | 105.6° | 109.4° |
| C25 | C29 | C34 | 119.0° | 120.0° |
| C25 | C29 | C30 | 121.0° | 120.0° |
| O28 | C27 | H27 | 109.0° | 109.5° |
| O28 | C27 | H27A | 109.0° | 109.5° |
| C27 | O28 | HO28 | 109.5° | 114.0° |
| H27 | C27 | H27A | 110.0° | 109.5° |
| C34 | C29 | C30 | 120.0° | 120.0° |
| C29 | C34 | C33 | 120.7° | 120.0° |
| C29 | C34 | H34 | 119.6° | 120.1° |
| C29 | C30 | C31 | 119.6° | 120.0° |
| C29 | C30 | H30 | 120.2° | 120.0° |
| C31 | C30 | H30 | 120.2° | 120.0° |
| C30 | C31 | C32 | 120.1° | 120.0° |
| C30 | C31 | H31 | 119.9° | 120.0° |
| C32 | C31 | H31 | 119.9° | 120.0° |
| C31 | C32 | C33 | 120.9° | 120.0° |
| C31 | C32 | H32 | 119.6° | 120.0° |
| C33 | C32 | H32 | 119.6° | 120.0° |
| C32 | C33 | C34 | 118.8° | 120.0° |
| C32 | C33 | H33 | 120.6° | 120.0° |
| C34 | C33 | H33 | 120.6° | 120.0° |
| C33 | C34 | H34 | 119.7° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C15 | C3 | 179.0° | 179.8° |
| C1 | C2 | C3 | N4 | 179.5° | 180.0° |
| C1 | C2 | C3 | H3 | 0.5° | 0.0° |
| C1 | C2 | C15 | N14 | 179.3° | 179.8° |
| C1 | C2 | C15 | C16 | 3.4° | 0.2° |
| H1 | C1 | H1A | H1B | 119.9° | 120.0° |
| H1 | C1 | C2 | C15 | 90.5° | 84.8° |
| H1 | C1 | C2 | C3 | 90.4° | 95.5° |
| H1A | C1 | C2 | C15 | 149.5° | 35.3° |
| H1A | C1 | C2 | C3 | 29.6° | 144.5° |
| H1B | C1 | C2 | C15 | 29.4° | 155.3° |
| H1B | C1 | C2 | C3 | 149.6° | 24.5° |
| C15 | C2 | C3 | N4 | 0.4° | 0.3° |
| C15 | C2 | C3 | H3 | 179.6° | 179.8° |
| C2 | C15 | N14 | C5 | 2.3° | 0.5° |
| C2 | C15 | N14 | C16 | 176.2° | 179.6° |
| C2 | C15 | C16 | C17 | 158.5° | 137.3° |
| C2 | C15 | C16 | C21 | 18.5° | 42.4° |
| C2 | C3 | N4 | H3 | 180.0° | 180.0° |
| C2 | C3 | N4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C15 | N14 | 1.7° | 0.5° |
| C3 | C2 | C15 | C16 | 177.5° | 180.0° |
| C3 | N4 | C5 | N6 | 178.7° | 180.0° |
| C3 | N4 | C5 | N14 | 0.2° | 0.0° |
| H3 | C3 | N4 | C5 | 179.6° | 180.0° |
| N4 | C5 | N6 | N14 | 178.5° | 180.0° |
| N4 | C5 | N6 | C7 | 175.9° | 6.2° |
| N4 | C5 | N6 | HN6 | 4.1° | 173.7° |
| N4 | C5 | N14 | C15 | 1.6° | 0.3° |
| C5 | N6 | C7 | HN6 | 180.0° | 180.0° |
| C5 | N6 | C7 | C8 | 41.9° | 22.9° |
| C5 | N6 | C7 | C12 | 139.9° | 157.4° |
| N6 | C5 | N14 | C15 | 179.9° | 179.8° |
| N14 | C5 | N6 | C7 | 2.7° | 173.8° |
| N14 | C5 | N6 | HN6 | 177.3° | 6.2° |
| C5 | N14 | C15 | C16 | 178.5° | 180.0° |
| N6 | C7 | C8 | C12 | 178.2° | 179.7° |
| N6 | C7 | C8 | C9 | 179.7° | 180.0° |
| N6 | C7 | C8 | H8 | 0.3° | 0.1° |
| N6 | C7 | C12 | C11 | 179.4° | 179.7° |
| N6 | C7 | C12 | CL13 | 1.2° | 0.3° |
| HN6 | N6 | C7 | C8 | 138.1° | 157.1° |
| HN6 | N6 | C7 | C12 | 40.1° | 22.6° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.0° | 0.0° |
| C7 | C8 | C9 | H9 | 179.1° | 179.9° |
| C8 | C7 | C12 | C11 | 1.1° | 0.6° |
| C8 | C7 | C12 | CL13 | 179.5° | 180.0° |
| C12 | C7 | C8 | C9 | 1.5° | 0.3° |
| C12 | C7 | C8 | H8 | 178.5° | 179.8° |
| C7 | C12 | C11 | C10 | 0.1° | 0.6° |
| C7 | C12 | C11 | CL13 | 179.4° | 179.4° |
| C7 | C12 | C11 | H11 | 179.9° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| H8 | C8 | C9 | C10 | 179.0° | 180.0° |
| H8 | C8 | C9 | H9 | 0.9° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.4° | 0.4° |
| C9 | C10 | C11 | H11 | 179.5° | 180.0° |
| H9 | C9 | C10 | C11 | 180.0° | 179.9° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.6° |
| C10 | C11 | C12 | CL13 | 179.6° | 179.9° |
| H10 | C10 | C11 | C12 | 179.6° | 179.7° |
| H10 | C10 | C11 | H11 | 0.5° | 0.1° |
| H11 | C11 | C12 | CL13 | 0.5° | 0.3° |
| N14 | C15 | C16 | C17 | 17.4° | 43.1° |
| N14 | C15 | C16 | C21 | 165.7° | 137.2° |
| C15 | C16 | C17 | C21 | 177.5° | 179.7° |
| C15 | C16 | C17 | N18 | 178.1° | 180.0° |
| C15 | C16 | C17 | H17 | 1.9° | 0.1° |
| C15 | C16 | C21 | C20 | 178.7° | 179.8° |
| C15 | C16 | C21 | H21 | 1.3° | 0.0° |
| C16 | C17 | N18 | H17 | 180.0° | 179.9° |
| C16 | C17 | N18 | C20 | 0.4° | 0.0° |
| C17 | C16 | C21 | C20 | 1.3° | 0.5° |
| C17 | C16 | C21 | H21 | 178.6° | 179.8° |
| C16 | C17 | N18 | HN18 | 179.6° | 180.0° |
| C21 | C16 | C17 | N18 | 0.6° | 0.3° |
| C21 | C16 | C17 | H17 | 179.4° | 179.8° |
| C16 | C21 | C20 | N18 | 1.6° | 0.5° |
| C16 | C21 | C20 | C22 | 179.6° | 179.9° |
| C16 | C21 | C20 | H21 | 180.0° | 179.8° |
| C17 | N18 | C20 | HN18 | 180.0° | 179.9° |
| C17 | N18 | C20 | C22 | 179.4° | 179.9° |
| C17 | N18 | C20 | C21 | 1.3° | 0.3° |
| H17 | C17 | N18 | C20 | 179.6° | 179.9° |
| H17 | C17 | N18 | HN18 | 0.4° | 0.1° |
| N18 | C20 | C22 | C21 | 177.8° | 179.6° |
| N18 | C20 | C21 | H21 | 178.4° | 179.8° |
| N18 | C20 | C22 | N24 | 29.6° | 0.1° |
| N18 | C20 | C22 | O23 | 148.0° | 180.0° |
| C22 | C20 | C21 | H21 | 0.4° | 0.1° |
| C20 | C22 | N24 | O23 | 177.6° | 179.9° |
| C20 | C22 | N24 | C25 | 177.2° | 180.0° |
| C20 | C22 | N24 | HN24 | 2.9° | 0.1° |
| C22 | C20 | N18 | HN18 | 0.6° | 0.0° |
| C21 | C20 | C22 | N24 | 152.6° | 179.7° |
| C21 | C20 | C22 | O23 | 29.7° | 0.5° |
| C21 | C20 | N18 | HN18 | 178.7° | 179.7° |
| C22 | N24 | C25 | HN24 | 180.0° | 179.9° |
| C22 | N24 | C25 | C27 | 143.9° | 84.9° |
| C22 | N24 | C25 | C29 | 95.8° | 155.0° |
| C22 | N24 | C25 | H25 | 21.3° | 35.1° |
| O23 | C22 | N24 | C25 | 0.4° | 0.1° |
| O23 | C22 | N24 | HN24 | 179.5° | 180.0° |
| N24 | C25 | C27 | C29 | 124.4° | 120.0° |
| N24 | C25 | C27 | H25 | 118.3° | 120.0° |
| N24 | C25 | C29 | H25 | 118.1° | 120.0° |
| N24 | C25 | C27 | O28 | 43.9° | 65.0° |
| N24 | C25 | C27 | H27 | 163.9° | 55.0° |
| N24 | C25 | C27 | H27A | 76.1° | 175.0° |
| N24 | C25 | C29 | C34 | 172.8° | 139.9° |
| N24 | C25 | C29 | C30 | 7.4° | 40.3° |
| HN24 | N24 | C25 | C27 | 36.1° | 94.9° |
| HN24 | N24 | C25 | C29 | 84.1° | 25.1° |
| HN24 | N24 | C25 | H25 | 158.7° | 145.0° |
| C27 | C25 | C29 | H25 | 122.5° | 120.0° |
| C25 | C27 | O28 | H27 | 120.0° | 120.0° |
| C25 | C27 | O28 | H27A | 120.0° | 120.0° |
| C25 | C27 | H27 | H27A | 119.4° | 120.0° |
| C25 | C27 | O28 | HO28 | 180.0° | 180.0° |
| C27 | C25 | C29 | C34 | 67.9° | 100.0° |
| C27 | C25 | C29 | C30 | 112.0° | 79.8° |
| C29 | C25 | C27 | O28 | 168.3° | 55.0° |
| C29 | C25 | C27 | H27 | 71.7° | 175.0° |
| C29 | C25 | C27 | H27A | 48.3° | 65.0° |
| C25 | C29 | C34 | C30 | 179.8° | 179.8° |
| C25 | C29 | C30 | C31 | 179.6° | 180.0° |
| C25 | C29 | C30 | H30 | 0.4° | 0.0° |
| C25 | C29 | C34 | C33 | 179.8° | 179.8° |
| C25 | C29 | C34 | H34 | 0.3° | 0.0° |
| H25 | C25 | C27 | O28 | 74.4° | 175.0° |
| H25 | C25 | C27 | H27 | 45.6° | 65.0° |
| H25 | C25 | C27 | H27A | 165.6° | 55.0° |
| H25 | C25 | C29 | C34 | 54.7° | 20.0° |
| H25 | C25 | C29 | C30 | 125.5° | 160.3° |
| O28 | C27 | H27 | H27A | 119.4° | 120.0° |
| H27 | C27 | O28 | HO28 | 60.1° | 60.0° |
| H27A | C27 | O28 | HO28 | 60.0° | 60.0° |
| C34 | C29 | C30 | C31 | 0.6° | 0.2° |
| C34 | C29 | C30 | H30 | 179.4° | 179.7° |
| C29 | C34 | C33 | C32 | 0.5° | 0.5° |
| C29 | C34 | C33 | H34 | 180.0° | 179.8° |
| C29 | C34 | C33 | H33 | 179.5° | 179.7° |
| C29 | C30 | C31 | H30 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.7° | 0.0° |
| C29 | C30 | C31 | H31 | 179.3° | 180.0° |
| C30 | C29 | C34 | C33 | 0.1° | 0.5° |
| C30 | C29 | C34 | H34 | 179.9° | 179.7° |
| C30 | C31 | C32 | H31 | 180.0° | 179.9° |
| C30 | C31 | C32 | C33 | 0.3° | 0.0° |
| C30 | C31 | C32 | H32 | 179.7° | 179.9° |
| H30 | C30 | C31 | C32 | 179.3° | 180.0° |
| H30 | C30 | C31 | H31 | 0.7° | 0.1° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.4° | 0.2° |
| C31 | C32 | C33 | H33 | 179.6° | 180.0° |
| H31 | C31 | C32 | C33 | 179.7° | 180.0° |
| H31 | C31 | C32 | H32 | 0.3° | 0.0° |
| C32 | C33 | C34 | H33 | 180.0° | 179.8° |
| C32 | C33 | C34 | H34 | 179.5° | 179.7° |
| H32 | C32 | C33 | C34 | 179.7° | 179.8° |
| H32 | C32 | C33 | H33 | 0.3° | 0.0° |
| H33 | C33 | C34 | H34 | 0.5° | 0.1° |
