94H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| O25 | C18 | doub | 1.22Å | 1.22Å | |
| C2 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| S26 | C16 | sing | 1.76Å | 1.68Å | Aromatic |
| S26 | C11 | sing | 1.71Å | 1.71Å | Aromatic |
| C15 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C20 | sing | 1.51Å | 1.49Å | |
| C18 | C16 | sing | 1.47Å | 1.44Å | |
| C18 | N23 | sing | 1.35Å | 1.37Å | |
| C20 | N23 | sing | 1.46Å | 1.44Å | |
| C20 | C19 | sing | 1.53Å | 1.50Å | |
| C16 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| N24 | C19 | sing | 1.47Å | 1.46Å | |
| C8 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.44Å | |
| C14 | C10 | doub | 1.35Å | 1.40Å | Aromatic |
| C14 | C12 | sing | 1.47Å | 1.40Å | Aromatic |
| C10 | N22 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| N22 | C17 | sing | 1.37Å | 1.35Å | Aromatic |
| C17 | N21 | doub | 1.33Å | 1.32Å | Aromatic |
| C4 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | N21 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| N22 | H15 | sing | 0.97Å | 1.00Å | |
| N23 | H16 | sing | 0.97Å | 1.00Å | |
| N24 | H17 | sing | 1.01Å | 1.00Å | |
| N24 | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C3 | C7 | 120.6° | 120.0° |
| C3 | C1 | C2 | 117.8° | 120.0° |
| C3 | C1 | H1 | 121.1° | 120.0° |
| C1 | C3 | H3 | 119.7° | 120.0° |
| C3 | C7 | C15 | 121.1° | 120.0° |
| C7 | C3 | H3 | 119.7° | 120.0° |
| C3 | C7 | H7 | 119.5° | 119.9° |
| C1 | C2 | C6 | 120.3° | 120.0° |
| C2 | C1 | H1 | 121.1° | 119.9° |
| C1 | C2 | H2 | 119.9° | 120.1° |
| C7 | C15 | C6 | 119.4° | 120.0° |
| C7 | C15 | C20 | 120.6° | 120.0° |
| C15 | C7 | H7 | 119.4° | 120.0° |
| O25 | C18 | C16 | 122.6° | 120.0° |
| O25 | C18 | N23 | 124.1° | 120.0° |
| C2 | C6 | C15 | 120.8° | 120.0° |
| C6 | C2 | H2 | 119.9° | 120.0° |
| C2 | C6 | H6 | 119.6° | 120.0° |
| C16 | S26 | C11 | 92.6° | 91.8° |
| S26 | C16 | C18 | 119.0° | 125.2° |
| S26 | C16 | C8 | 109.2° | 109.6° |
| S26 | C11 | C13 | 112.4° | 110.8° |
| S26 | C11 | H11 | 123.8° | 124.6° |
| C6 | C15 | C20 | 120.0° | 119.9° |
| C15 | C6 | H6 | 119.6° | 120.0° |
| C15 | C20 | N23 | 112.1° | 109.5° |
| C15 | C20 | C19 | 109.3° | 109.5° |
| C15 | C20 | H14 | 109.2° | 109.4° |
| C16 | C18 | N23 | 113.3° | 120.0° |
| C18 | C16 | C8 | 131.6° | 125.2° |
| C18 | N23 | C20 | 119.9° | 120.0° |
| C18 | N23 | H16 | 120.0° | 120.0° |
| N23 | C20 | C19 | 107.4° | 109.5° |
| N23 | C20 | H14 | 109.8° | 109.5° |
| C20 | N23 | H16 | 120.0° | 120.0° |
| C20 | C19 | N24 | 110.8° | 109.4° |
| C20 | C19 | H12 | 109.1° | 109.5° |
| C20 | C19 | H13 | 109.1° | 109.5° |
| C19 | C20 | H14 | 109.0° | 109.5° |
| C16 | C8 | C13 | 116.3° | 113.3° |
| C16 | C8 | H8 | 121.9° | 123.3° |
| C11 | C13 | C8 | 109.4° | 114.5° |
| C11 | C13 | C14 | 122.7° | 122.8° |
| C13 | C11 | H11 | 123.8° | 124.6° |
| N24 | C19 | H12 | 109.2° | 109.5° |
| N24 | C19 | H13 | 109.1° | 109.4° |
| C19 | N24 | H17 | 109.5° | 111.0° |
| C19 | N24 | H18 | 109.4° | 111.0° |
| C8 | C13 | C14 | 127.8° | 122.8° |
| C13 | C8 | H8 | 121.8° | 123.4° |
| C13 | C14 | C10 | 125.2° | 126.7° |
| C13 | C14 | C12 | 126.4° | 126.7° |
| C10 | C14 | C12 | 108.2° | 106.6° |
| C14 | C10 | N22 | 106.7° | 109.7° |
| C14 | C10 | H10 | 126.6° | 125.1° |
| C14 | C12 | C5 | 135.3° | 134.2° |
| C14 | C12 | C17 | 106.6° | 106.2° |
| C10 | N22 | C17 | 109.8° | 110.2° |
| N22 | C10 | H10 | 126.7° | 125.2° |
| C10 | N22 | H15 | 125.1° | 124.8° |
| C5 | C12 | C17 | 118.1° | 119.5° |
| C12 | C5 | C4 | 116.6° | 118.1° |
| C12 | C5 | H5 | 121.7° | 121.0° |
| C12 | C17 | N22 | 108.7° | 107.2° |
| C12 | C17 | N21 | 128.0° | 119.8° |
| C5 | C4 | C9 | 119.5° | 119.3° |
| C5 | C4 | H4 | 120.2° | 120.4° |
| C4 | C5 | H5 | 121.7° | 120.9° |
| N22 | C17 | N21 | 123.3° | 133.0° |
| C17 | N22 | H15 | 125.1° | 124.9° |
| C17 | N21 | C9 | 110.8° | 121.7° |
| C4 | C9 | N21 | 126.9° | 121.6° |
| C9 | C4 | H4 | 120.2° | 120.3° |
| C4 | C9 | H9 | 116.6° | 119.2° |
| N21 | C9 | H9 | 116.6° | 119.2° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H17 | N24 | H18 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C3 | C7 | H3 | 180.0° | 180.0° |
| C3 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C3 | C7 | C15 | 2.7° | 0.6° |
| C3 | C1 | C2 | C6 | 0.1° | 0.3° |
| C3 | C1 | C2 | H2 | 179.9° | 179.8° |
| C1 | C3 | C7 | H7 | 177.3° | 180.0° |
| C7 | C3 | C1 | C2 | 2.9° | 0.0° |
| C3 | C7 | C15 | H7 | 180.0° | 179.5° |
| C3 | C7 | C15 | C6 | 0.3° | 0.8° |
| C3 | C7 | C15 | C20 | 179.6° | 180.0° |
| C7 | C3 | C1 | H1 | 177.1° | 179.7° |
| C1 | C2 | C6 | H2 | 180.0° | 179.9° |
| C1 | C2 | C6 | C15 | 2.9° | 0.1° |
| C2 | C1 | C3 | H3 | 177.1° | 180.0° |
| C1 | C2 | C6 | H6 | 177.1° | 180.0° |
| C7 | C15 | C6 | C2 | 3.1° | 0.5° |
| C7 | C15 | C6 | C20 | 179.3° | 179.2° |
| C7 | C15 | C20 | N23 | 140.3° | 140.0° |
| C7 | C15 | C20 | C19 | 100.7° | 100.0° |
| C15 | C7 | C3 | H3 | 177.3° | 179.5° |
| C7 | C15 | C6 | H6 | 176.9° | 179.5° |
| C7 | C15 | C20 | H14 | 18.4° | 20.0° |
| O25 | C18 | C16 | S26 | 16.9° | 180.0° |
| O25 | C18 | C16 | N23 | 179.7° | 180.0° |
| O25 | C18 | N23 | C20 | 6.1° | 0.0° |
| O25 | C18 | C16 | C8 | 168.3° | 0.0° |
| O25 | C18 | N23 | H16 | 173.9° | 180.0° |
| C2 | C6 | C15 | H6 | 180.0° | 179.9° |
| C2 | C6 | C15 | C20 | 177.6° | 179.7° |
| C6 | C2 | C1 | H1 | 179.8° | 180.0° |
| S26 | C16 | C18 | C8 | 174.8° | 180.0° |
| S26 | C16 | C18 | N23 | 163.4° | 0.0° |
| C16 | S26 | C11 | C13 | 0.8° | 0.3° |
| S26 | C16 | C8 | C13 | 1.6° | 0.0° |
| S26 | C16 | C8 | H8 | 178.4° | 179.7° |
| C16 | S26 | C11 | H11 | 179.2° | 179.9° |
| C11 | S26 | C16 | C18 | 176.3° | 179.8° |
| C11 | S26 | C16 | C8 | 0.4° | 0.2° |
| S26 | C11 | C13 | H11 | 180.0° | 179.6° |
| S26 | C11 | C13 | C8 | 1.7° | 0.4° |
| S26 | C11 | C13 | C14 | 179.9° | 179.6° |
| C6 | C15 | C20 | N23 | 40.4° | 40.8° |
| C6 | C15 | C20 | C19 | 78.6° | 79.2° |
| C15 | C6 | C2 | H2 | 177.1° | 180.0° |
| C6 | C15 | C7 | H7 | 179.7° | 179.7° |
| C6 | C15 | C20 | H14 | 162.3° | 160.8° |
| C15 | C20 | N23 | C18 | 66.8° | 155.0° |
| C15 | C20 | N23 | C19 | 120.0° | 120.0° |
| C15 | C20 | N23 | H14 | 121.5° | 119.9° |
| C15 | C20 | C19 | H14 | 119.2° | 119.9° |
| C15 | C20 | C19 | N24 | 59.1° | 175.0° |
| C20 | C15 | C6 | H6 | 2.4° | 0.3° |
| C20 | C15 | C7 | H7 | 0.4° | 0.5° |
| C15 | C20 | C19 | H12 | 179.3° | 55.0° |
| C15 | C20 | C19 | H13 | 61.1° | 65.0° |
| C15 | C20 | N23 | H16 | 113.1° | 25.0° |
| C16 | C18 | N23 | C20 | 173.6° | 180.0° |
| C18 | C16 | C8 | C13 | 176.8° | 180.0° |
| C18 | C16 | C8 | H8 | 3.2° | 0.3° |
| C16 | C18 | N23 | H16 | 6.4° | 0.0° |
| C18 | N23 | C20 | H16 | 180.0° | 180.0° |
| C18 | N23 | C20 | C19 | 173.1° | 85.0° |
| N23 | C18 | C16 | C8 | 11.4° | 180.0° |
| C18 | N23 | C20 | H14 | 54.7° | 35.0° |
| N23 | C20 | C19 | H14 | 118.9° | 120.0° |
| N23 | C20 | C19 | N24 | 179.1° | 55.0° |
| N23 | C20 | C19 | H12 | 58.9° | 65.0° |
| N23 | C20 | C19 | H13 | 60.7° | 175.0° |
| C20 | C19 | N24 | H12 | 120.2° | 120.0° |
| C20 | C19 | N24 | H13 | 120.2° | 120.0° |
| C20 | C19 | H12 | H13 | 119.4° | 120.1° |
| C19 | C20 | N23 | H16 | 6.9° | 95.0° |
| C20 | C19 | N24 | H17 | 180.0° | 56.1° |
| C20 | C19 | N24 | H18 | 60.0° | 180.0° |
| C16 | C8 | C13 | C11 | 2.1° | 0.3° |
| C16 | C8 | C13 | H8 | 180.0° | 179.7° |
| C16 | C8 | C13 | C14 | 179.7° | 179.8° |
| C11 | C13 | C8 | C14 | 178.1° | 179.9° |
| C11 | C13 | C14 | C10 | 46.5° | 130.0° |
| C11 | C13 | C14 | C12 | 128.6° | 50.0° |
| C11 | C13 | C8 | H8 | 177.8° | 180.0° |
| N24 | C19 | H12 | H13 | 119.4° | 120.0° |
| N24 | C19 | C20 | H14 | 60.1° | 65.0° |
| C19 | N24 | H17 | H18 | 120.0° | 123.9° |
| C8 | C13 | C14 | C10 | 131.4° | 49.9° |
| C8 | C13 | C14 | C12 | 53.5° | 130.1° |
| C8 | C13 | C11 | H11 | 178.3° | 180.0° |
| C13 | C14 | C10 | C12 | 175.9° | 180.0° |
| C13 | C14 | C10 | N22 | 177.1° | 180.0° |
| C13 | C14 | C12 | C5 | 1.6° | 0.1° |
| C13 | C14 | C12 | C17 | 175.1° | 180.0° |
| C14 | C13 | C8 | H8 | 0.3° | 0.1° |
| C13 | C14 | C10 | H10 | 2.9° | 0.1° |
| C14 | C13 | C11 | H11 | 0.0° | 0.1° |
| C14 | C10 | N22 | H10 | 180.0° | 179.9° |
| C10 | C14 | C12 | C5 | 177.4° | 179.9° |
| C10 | C14 | C12 | C17 | 0.7° | 0.0° |
| C14 | C10 | N22 | C17 | 2.7° | 0.0° |
| C14 | C10 | N22 | H15 | 177.3° | 180.0° |
| C12 | C14 | C10 | N22 | 1.2° | 0.0° |
| C14 | C12 | C5 | C17 | 176.4° | 179.9° |
| C14 | C12 | C5 | C4 | 176.9° | 180.0° |
| C14 | C12 | C17 | N22 | 2.4° | 0.0° |
| C14 | C12 | C17 | N21 | 177.4° | 179.8° |
| C14 | C12 | C5 | H5 | 3.1° | 0.2° |
| C12 | C14 | C10 | H10 | 178.8° | 179.9° |
| C10 | N22 | C17 | C12 | 3.2° | 0.0° |
| C10 | N22 | C17 | H15 | 180.0° | 180.0° |
| C10 | N22 | C17 | N21 | 176.6° | 179.8° |
| C12 | C5 | C4 | H5 | 180.0° | 179.9° |
| C5 | C12 | C17 | N22 | 179.8° | 179.9° |
| C5 | C12 | C17 | N21 | 0.0° | 0.3° |
| C12 | C5 | C4 | C9 | 1.4° | 0.1° |
| C12 | C5 | C4 | H4 | 178.6° | 179.7° |
| C17 | C12 | C5 | C4 | 0.5° | 0.1° |
| C12 | C17 | N22 | N21 | 179.8° | 179.7° |
| C12 | C17 | N21 | C9 | 0.4° | 0.5° |
| C17 | C12 | C5 | H5 | 179.5° | 179.9° |
| C12 | C17 | N22 | H15 | 176.8° | 180.0° |
| C5 | C4 | C9 | H4 | 180.0° | 179.7° |
| C5 | C4 | C9 | N21 | 2.0° | 0.3° |
| C5 | C4 | C9 | H9 | 178.0° | 179.7° |
| N22 | C17 | N21 | C9 | 179.4° | 179.7° |
| C17 | N22 | C10 | H10 | 177.2° | 179.9° |
| C17 | N21 | C9 | C4 | 1.4° | 0.6° |
| C17 | N21 | C9 | H9 | 178.6° | 179.5° |
| N21 | C17 | N22 | H15 | 3.4° | 0.3° |
| C4 | C9 | N21 | H9 | 180.0° | 180.0° |
| C9 | C4 | C5 | H5 | 178.6° | 180.0° |
| N21 | C9 | C4 | H4 | 178.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.0° |
| H1 | C1 | C3 | H3 | 2.9° | 0.2° |
| H2 | C2 | C6 | H6 | 2.9° | 0.1° |
| H3 | C3 | C7 | H7 | 2.7° | 0.0° |
| H4 | C4 | C5 | H5 | 1.4° | 0.4° |
| H4 | C4 | C9 | H9 | 2.0° | 0.0° |
| H10 | C10 | N22 | H15 | 2.7° | 0.1° |
| H12 | C19 | C20 | H14 | 60.1° | 175.0° |
| H12 | C19 | N24 | H17 | 59.8° | 63.9° |
| H12 | C19 | N24 | H18 | 179.8° | 60.0° |
| H13 | C19 | C20 | H14 | 179.7° | 54.9° |
| H13 | C19 | N24 | H17 | 59.8° | 176.1° |
| H13 | C19 | N24 | H18 | 60.2° | 60.0° |
| H14 | C20 | N23 | H16 | 125.3° | 145.0° |
