35H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| O16 | C13 | doub | 1.22Å | 1.21Å | |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | N23 | sing | 1.40Å | 1.42Å | |
| C26 | C30 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| N23 | S22 | sing | 1.66Å | 1.65Å | |
| C13 | C15 | sing | 1.48Å | 1.48Å | |
| C13 | N12 | sing | 1.35Å | 1.38Å | |
| C14 | N12 | sing | 1.46Å | 1.47Å | |
| C15 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| N12 | C11 | sing | 1.47Å | 1.48Å | |
| C18 | S22 | sing | 1.76Å | 1.74Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| O24 | S22 | doub | 1.42Å | 1.44Å | |
| S22 | O25 | doub | 1.42Å | 1.44Å | |
| C11 | C1 | sing | 1.51Å | 1.51Å | |
| C19 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | O10 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | O9 | sing | 1.43Å | 1.41Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| O9 | H8 | sing | 0.97Å | 0.95Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C30 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.08Å | 1.08Å | |
| N23 | H17 | sing | 0.97Å | 1.00Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| O10 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C29 | C27 | 120.7° | 120.0° |
| C29 | C31 | C26 | 119.8° | 119.9° |
| C29 | C31 | H16 | 120.1° | 120.0° |
| C31 | C29 | H18 | 119.7° | 120.0° |
| C29 | C27 | C28 | 119.7° | 120.2° |
| C29 | C27 | H14 | 120.2° | 119.9° |
| C27 | C29 | H18 | 119.6° | 120.0° |
| C31 | C26 | N23 | 120.8° | 120.1° |
| C31 | C26 | C30 | 119.6° | 119.8° |
| C26 | C31 | H16 | 120.1° | 120.0° |
| C27 | C28 | C30 | 119.8° | 120.0° |
| C28 | C27 | H14 | 120.1° | 119.9° |
| C27 | C28 | H19 | 120.1° | 120.0° |
| O16 | C13 | C15 | 115.2° | 120.0° |
| O16 | C13 | N12 | 118.7° | 120.0° |
| C20 | C21 | C15 | 119.6° | 119.9° |
| C21 | C20 | C18 | 120.4° | 120.1° |
| C20 | C21 | H13 | 120.2° | 120.1° |
| C21 | C20 | H20 | 119.8° | 119.9° |
| C21 | C15 | C13 | 118.4° | 120.2° |
| C21 | C15 | C19 | 119.8° | 119.7° |
| C15 | C21 | H13 | 120.2° | 120.0° |
| N23 | C26 | C30 | 119.6° | 120.1° |
| C26 | N23 | S22 | 120.0° | 120.0° |
| C26 | N23 | H17 | 106.8° | 120.0° |
| C26 | C30 | C28 | 120.5° | 119.9° |
| C26 | C30 | H15 | 119.8° | 120.0° |
| C20 | C18 | S22 | 119.1° | 119.9° |
| C20 | C18 | C17 | 120.4° | 120.3° |
| C18 | C20 | H20 | 119.8° | 119.9° |
| C28 | C30 | H15 | 119.8° | 120.0° |
| C30 | C28 | H19 | 120.2° | 120.0° |
| N23 | S22 | C18 | 109.2° | 107.2° |
| N23 | S22 | O24 | 109.6° | 106.4° |
| N23 | S22 | O25 | 108.6° | 106.4° |
| S22 | N23 | H17 | 106.8° | 119.9° |
| C15 | C13 | N12 | 126.1° | 120.0° |
| C13 | C15 | C19 | 121.7° | 120.1° |
| C13 | N12 | C14 | 122.3° | 120.0° |
| C13 | N12 | C11 | 124.8° | 120.0° |
| C14 | N12 | C11 | 112.8° | 120.0° |
| N12 | C14 | H21 | 109.5° | 109.5° |
| N12 | C14 | H22 | 109.5° | 109.5° |
| N12 | C14 | H23 | 109.5° | 109.5° |
| C15 | C19 | C17 | 120.3° | 119.8° |
| C15 | C19 | H12 | 119.8° | 120.1° |
| N12 | C11 | C1 | 112.2° | 109.4° |
| N12 | C11 | H9 | 108.7° | 109.4° |
| N12 | C11 | H10 | 108.8° | 109.4° |
| S22 | C18 | C17 | 120.5° | 119.9° |
| C18 | S22 | O24 | 110.2° | 106.4° |
| C18 | S22 | O25 | 110.5° | 106.4° |
| C18 | C17 | C19 | 119.5° | 120.1° |
| C18 | C17 | H11 | 120.2° | 119.9° |
| O24 | S22 | O25 | 108.8° | 123.2° |
| C11 | C1 | C3 | 119.8° | 120.0° |
| C11 | C1 | C2 | 121.0° | 120.0° |
| C1 | C11 | H9 | 108.8° | 109.5° |
| C1 | C11 | H10 | 108.8° | 109.5° |
| C19 | C17 | H11 | 120.2° | 120.0° |
| C17 | C19 | H12 | 119.9° | 120.1° |
| C3 | C1 | C2 | 119.3° | 120.0° |
| C1 | C3 | C5 | 120.6° | 120.0° |
| C1 | C3 | H2 | 119.7° | 120.0° |
| C1 | C2 | C4 | 120.1° | 120.0° |
| C1 | C2 | H1 | 120.0° | 120.0° |
| C3 | C5 | C6 | 120.9° | 120.0° |
| C5 | C3 | H2 | 119.7° | 120.0° |
| C3 | C5 | H4 | 119.6° | 120.1° |
| C2 | C4 | C6 | 120.5° | 120.0° |
| C4 | C2 | H1 | 120.0° | 120.0° |
| C2 | C4 | H3 | 119.8° | 120.0° |
| C5 | C6 | C4 | 118.7° | 120.0° |
| C5 | C6 | C7 | 119.2° | 120.0° |
| C6 | C5 | H4 | 119.5° | 120.0° |
| C4 | C6 | C7 | 122.1° | 120.0° |
| C6 | C4 | H3 | 119.7° | 120.0° |
| C6 | C7 | O10 | 109.4° | 109.5° |
| C6 | C7 | C8 | 111.2° | 109.4° |
| C6 | C7 | H5 | 108.5° | 109.5° |
| O10 | C7 | C8 | 109.2° | 109.5° |
| O10 | C7 | H5 | 110.0° | 109.5° |
| C7 | O10 | H24 | 109.5° | 114.0° |
| C7 | C8 | O9 | 111.8° | 109.5° |
| C8 | C7 | H5 | 108.5° | 109.4° |
| C7 | C8 | H6 | 108.9° | 109.5° |
| C7 | C8 | H7 | 108.9° | 109.4° |
| O9 | C8 | H6 | 108.9° | 109.5° |
| O9 | C8 | H7 | 108.9° | 109.4° |
| C8 | O9 | H8 | 109.5° | 114.0° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| H21 | C14 | H23 | 109.5° | 109.5° |
| H22 | C14 | H23 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C29 | C27 | H18 | 180.0° | 179.9° |
| C29 | C31 | C26 | H16 | 180.0° | 179.3° |
| C31 | C29 | C27 | C28 | 0.2° | 0.1° |
| C29 | C31 | C26 | N23 | 179.7° | 179.2° |
| C29 | C31 | C26 | C30 | 0.3° | 0.8° |
| C31 | C29 | C27 | H14 | 179.8° | 179.7° |
| C27 | C29 | C31 | C26 | 0.2° | 0.4° |
| C29 | C27 | C28 | H14 | 180.0° | 179.6° |
| C29 | C27 | C28 | C30 | 0.3° | 0.3° |
| C27 | C29 | C31 | H16 | 179.8° | 179.7° |
| C29 | C27 | C28 | H19 | 179.7° | 179.7° |
| C31 | C26 | N23 | C30 | 180.0° | 180.0° |
| C31 | C26 | C30 | C28 | 0.4° | 0.6° |
| C31 | C26 | N23 | S22 | 93.9° | 133.7° |
| C31 | C26 | C30 | H15 | 179.6° | 179.5° |
| C31 | C26 | N23 | H17 | 144.6° | 46.2° |
| C26 | C31 | C29 | H18 | 179.8° | 179.4° |
| C27 | C28 | C30 | C26 | 0.4° | 0.0° |
| C27 | C28 | C30 | H19 | 180.0° | 180.0° |
| C27 | C28 | C30 | H15 | 179.6° | 179.9° |
| C28 | C27 | C29 | H18 | 179.8° | 180.0° |
| O16 | C13 | C15 | C21 | 77.0° | 139.5° |
| O16 | C13 | C15 | N12 | 179.2° | 179.9° |
| O16 | C13 | N12 | C14 | 0.4° | 175.0° |
| O16 | C13 | C15 | C19 | 100.3° | 40.1° |
| O16 | C13 | N12 | C11 | 179.7° | 4.9° |
| C20 | C21 | C15 | H13 | 180.0° | 179.9° |
| C21 | C20 | C18 | H20 | 180.0° | 179.9° |
| C20 | C21 | C15 | C13 | 178.4° | 179.7° |
| C20 | C21 | C15 | C19 | 1.1° | 0.1° |
| C21 | C20 | C18 | S22 | 179.5° | 180.0° |
| C21 | C20 | C18 | C17 | 0.3° | 0.0° |
| C15 | C21 | C20 | C18 | 0.4° | 0.1° |
| C21 | C15 | C13 | C19 | 177.3° | 179.6° |
| C21 | C15 | C13 | N12 | 102.2° | 40.6° |
| C21 | C15 | C19 | C17 | 1.0° | 0.0° |
| C21 | C15 | C19 | H12 | 179.0° | 179.9° |
| C15 | C21 | C20 | H20 | 179.5° | 180.0° |
| N23 | C26 | C30 | C28 | 179.6° | 179.4° |
| C26 | N23 | S22 | H17 | 121.5° | 179.9° |
| C26 | N23 | S22 | C18 | 30.0° | 61.1° |
| C26 | N23 | S22 | O24 | 150.7° | 52.4° |
| C26 | N23 | S22 | O25 | 90.6° | 174.6° |
| N23 | C26 | C30 | H15 | 0.4° | 0.4° |
| N23 | C26 | C31 | H16 | 0.3° | 0.1° |
| C26 | C30 | C28 | H15 | 180.0° | 179.9° |
| C30 | C26 | N23 | S22 | 86.1° | 46.3° |
| C30 | C26 | C31 | H16 | 179.7° | 179.9° |
| C30 | C26 | N23 | H17 | 35.4° | 133.8° |
| C26 | C30 | C28 | H19 | 179.6° | 180.0° |
| C20 | C18 | S22 | N23 | 64.6° | 84.6° |
| C20 | C18 | S22 | C17 | 179.1° | 180.0° |
| C20 | C18 | S22 | O24 | 55.8° | 161.9° |
| C20 | C18 | S22 | O25 | 176.0° | 29.0° |
| C20 | C18 | C17 | C19 | 0.4° | 0.0° |
| C20 | C18 | C17 | H11 | 179.6° | 179.9° |
| C18 | C20 | C21 | H13 | 179.5° | 179.9° |
| C30 | C28 | C27 | H14 | 179.7° | 179.9° |
| N23 | S22 | C18 | O24 | 120.4° | 113.5° |
| N23 | S22 | C18 | O25 | 119.4° | 113.5° |
| N23 | S22 | C18 | C17 | 114.5° | 95.5° |
| N23 | S22 | O24 | O25 | 118.6° | 122.9° |
| C15 | C13 | N12 | C14 | 179.5° | 5.0° |
| C15 | C13 | N12 | C11 | 1.2° | 175.0° |
| C13 | C15 | C19 | C17 | 178.3° | 179.7° |
| C13 | C15 | C19 | H12 | 1.7° | 0.3° |
| C13 | C15 | C21 | H13 | 1.5° | 0.3° |
| C13 | N12 | C14 | C11 | 179.4° | 180.0° |
| N12 | C13 | C15 | C19 | 80.6° | 139.8° |
| C13 | N12 | C11 | C1 | 108.2° | 90.0° |
| C13 | N12 | C11 | H9 | 12.2° | 30.0° |
| C13 | N12 | C11 | H10 | 131.4° | 150.0° |
| C13 | N12 | C14 | H21 | 180.0° | 84.9° |
| C13 | N12 | C14 | H22 | 60.0° | 155.1° |
| C13 | N12 | C14 | H23 | 60.0° | 35.2° |
| C14 | N12 | C11 | C1 | 71.2° | 90.0° |
| C14 | N12 | C11 | H9 | 168.4° | 150.0° |
| C14 | N12 | C11 | H10 | 49.2° | 30.0° |
| N12 | C14 | H21 | H22 | 120.0° | 120.1° |
| N12 | C14 | H21 | H23 | 120.0° | 120.1° |
| N12 | C14 | H22 | H23 | 120.0° | 120.0° |
| C15 | C19 | C17 | C18 | 0.3° | 0.0° |
| C15 | C19 | C17 | H12 | 180.0° | 180.0° |
| C15 | C19 | C17 | H11 | 179.7° | 179.9° |
| C19 | C15 | C21 | H13 | 178.9° | 180.0° |
| N12 | C11 | C1 | H9 | 120.4° | 120.0° |
| N12 | C11 | C1 | H10 | 120.4° | 119.9° |
| N12 | C11 | C1 | C3 | 31.2° | 90.0° |
| N12 | C11 | C1 | C2 | 148.2° | 89.8° |
| N12 | C11 | H9 | H10 | 118.7° | 120.0° |
| C11 | N12 | C14 | H21 | 0.6° | 95.1° |
| C11 | N12 | C14 | H22 | 120.7° | 25.0° |
| C11 | N12 | C14 | H23 | 119.4° | 144.9° |
| C18 | S22 | O24 | O25 | 121.3° | 123.0° |
| S22 | C18 | C17 | C19 | 179.5° | 180.0° |
| S22 | C18 | C17 | H11 | 0.5° | 0.0° |
| C18 | S22 | N23 | H17 | 151.5° | 118.8° |
| S22 | C18 | C20 | H20 | 0.6° | 0.1° |
| C17 | C18 | S22 | O24 | 125.1° | 18.1° |
| C17 | C18 | S22 | O25 | 4.8° | 151.0° |
| C18 | C17 | C19 | H11 | 180.0° | 179.9° |
| C18 | C17 | C19 | H12 | 179.7° | 180.0° |
| C17 | C18 | C20 | H20 | 179.7° | 180.0° |
| O24 | S22 | N23 | H17 | 87.8° | 127.6° |
| O25 | S22 | N23 | H17 | 30.9° | 5.3° |
| C11 | C1 | C3 | C2 | 179.5° | 179.8° |
| C11 | C1 | C3 | C5 | 180.0° | 179.8° |
| C11 | C1 | C2 | C4 | 180.0° | 179.8° |
| C11 | C1 | C2 | H1 | 0.1° | 0.3° |
| C11 | C1 | C3 | H2 | 0.1° | 0.2° |
| C1 | C11 | H9 | H10 | 118.8° | 120.1° |
| C1 | C3 | C5 | H2 | 180.0° | 179.9° |
| C3 | C1 | C2 | C4 | 0.5° | 0.0° |
| C1 | C3 | C5 | C6 | 0.1° | 0.0° |
| C3 | C1 | C2 | H1 | 179.4° | 179.9° |
| C1 | C3 | C5 | H4 | 179.9° | 179.9° |
| C3 | C1 | C11 | H9 | 89.1° | 150.0° |
| C3 | C1 | C11 | H10 | 151.6° | 29.9° |
| C2 | C1 | C3 | C5 | 0.5° | 0.0° |
| C1 | C2 | C4 | H1 | 180.0° | 180.0° |
| C1 | C2 | C4 | C6 | 0.3° | 0.0° |
| C2 | C1 | C3 | H2 | 179.6° | 180.0° |
| C1 | C2 | C4 | H3 | 179.7° | 180.0° |
| C2 | C1 | C11 | H9 | 91.4° | 30.2° |
| C2 | C1 | C11 | H10 | 27.8° | 150.3° |
| C3 | C5 | C6 | H4 | 180.0° | 179.9° |
| C3 | C5 | C6 | C4 | 0.2° | 0.1° |
| C3 | C5 | C6 | C7 | 179.9° | 179.9° |
| C2 | C4 | C6 | C5 | 0.1° | 0.1° |
| C2 | C4 | C6 | H3 | 180.0° | 180.0° |
| C2 | C4 | C6 | C7 | 179.8° | 179.9° |
| C5 | C6 | C4 | C7 | 179.7° | 179.8° |
| C5 | C6 | C7 | O10 | 106.9° | 39.9° |
| C5 | C6 | C7 | C8 | 132.4° | 80.2° |
| C6 | C5 | C3 | H2 | 179.9° | 179.9° |
| C5 | C6 | C4 | H3 | 179.9° | 179.9° |
| C5 | C6 | C7 | H5 | 13.2° | 159.9° |
| C4 | C6 | C7 | O10 | 72.8° | 140.0° |
| C4 | C6 | C7 | C8 | 47.9° | 100.0° |
| C6 | C4 | C2 | H1 | 179.7° | 180.0° |
| C4 | C6 | C5 | H4 | 179.8° | 180.0° |
| C4 | C6 | C7 | H5 | 167.2° | 20.0° |
| C6 | C7 | O10 | C8 | 121.9° | 120.0° |
| C6 | C7 | O10 | H5 | 119.1° | 120.0° |
| C6 | C7 | C8 | H5 | 119.3° | 120.0° |
| C6 | C7 | C8 | O9 | 160.2° | 175.0° |
| C7 | C6 | C4 | H3 | 0.2° | 0.1° |
| C7 | C6 | C5 | H4 | 0.1° | 0.2° |
| C6 | C7 | C8 | H6 | 39.9° | 54.9° |
| C6 | C7 | C8 | H7 | 79.5° | 65.1° |
| C6 | C7 | O10 | H24 | 180.0° | 60.0° |
| O10 | C7 | C8 | H5 | 119.9° | 120.0° |
| O10 | C7 | C8 | O9 | 79.0° | 64.9° |
| O10 | C7 | C8 | H6 | 160.7° | 175.0° |
| O10 | C7 | C8 | H7 | 41.3° | 55.0° |
| C7 | C8 | O9 | H6 | 120.3° | 120.0° |
| C7 | C8 | O9 | H7 | 120.3° | 119.9° |
| C7 | C8 | H6 | H7 | 119.0° | 120.0° |
| C7 | C8 | O9 | H8 | 180.0° | 180.0° |
| C8 | C7 | O10 | H24 | 58.1° | 60.0° |
| O9 | C8 | C7 | H5 | 40.9° | 55.0° |
| O9 | C8 | H6 | H7 | 119.0° | 120.0° |
| H1 | C2 | C4 | H3 | 0.3° | 0.0° |
| H2 | C3 | C5 | H4 | 0.1° | 0.0° |
| H5 | C7 | C8 | H6 | 79.4° | 65.0° |
| H5 | C7 | C8 | H7 | 161.2° | 175.0° |
| H5 | C7 | O10 | H24 | 60.8° | 180.0° |
| H6 | C8 | O9 | H8 | 59.7° | 60.0° |
| H7 | C8 | O9 | H8 | 59.6° | 60.1° |
| H11 | C17 | C19 | H12 | 0.3° | 0.1° |
| H13 | C21 | C20 | H20 | 0.5° | 0.0° |
| H14 | C27 | C29 | H18 | 0.2° | 0.4° |
| H14 | C27 | C28 | H19 | 0.3° | 0.1° |
| H15 | C30 | C28 | H19 | 0.4° | 0.1° |
| H16 | C31 | C29 | H18 | 0.2° | 0.2° |
| H21 | C14 | H22 | H23 | 120.0° | 119.9° |
