OND
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S2 | C21 | sing | 1.76Å | 1.73Å | Aromatic |
| S2 | C2 | sing | 1.75Å | 1.74Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C21 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| C1 | N1 | sing | 1.35Å | 1.32Å | |
| C4 | C3 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | C5 | doub | 1.43Å | 1.41Å | Aromatic |
| C18 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | doub | 1.37Å | 1.36Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C7 | C8 | sing | 1.37Å | 1.40Å | Aromatic |
| S1 | C9 | sing | 1.76Å | 1.72Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.46Å | 1.49Å | |
| C10 | O2 | doub | 1.22Å | 1.23Å | |
| C10 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C11 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | N3 | sing | 1.40Å | 1.39Å | |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | S2 | C2 | 91.3° | 91.6° |
| S2 | C21 | C20 | 126.6° | 130.5° |
| S2 | C21 | C4 | 112.0° | 109.5° |
| S2 | C2 | C1 | 118.8° | 124.7° |
| S2 | C2 | C3 | 112.9° | 110.6° |
| C21 | C20 | C19 | 118.3° | 120.7° |
| C20 | C21 | C4 | 121.3° | 120.0° |
| C21 | C20 | H21 | 120.8° | 119.6° |
| C20 | C19 | C18 | 120.9° | 120.3° |
| C20 | C19 | H20 | 119.5° | 119.8° |
| C19 | C20 | H21 | 120.9° | 119.7° |
| O1 | C1 | C2 | 118.6° | 120.0° |
| O1 | C1 | N1 | 123.5° | 120.0° |
| C21 | C4 | C3 | 111.2° | 112.7° |
| C21 | C4 | C5 | 119.0° | 118.5° |
| C19 | C18 | C5 | 122.1° | 120.4° |
| C19 | C18 | H19 | 119.0° | 119.8° |
| C18 | C19 | H20 | 119.6° | 119.9° |
| C1 | C2 | C3 | 128.3° | 124.7° |
| C2 | C1 | N1 | 118.0° | 120.0° |
| C2 | C3 | C4 | 112.5° | 115.6° |
| C2 | C3 | H1 | 123.8° | 122.2° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| C1 | N1 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 129.8° | 128.8° |
| C4 | C3 | H1 | 123.7° | 122.2° |
| C4 | C5 | C18 | 118.3° | 120.1° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C18 | C5 | C6 | 120.5° | 119.9° |
| C5 | C18 | H19 | 119.0° | 119.8° |
| C5 | C6 | C7 | 127.8° | 125.2° |
| C5 | C6 | S1 | 121.8° | 125.1° |
| C7 | C6 | S1 | 110.4° | 109.7° |
| C6 | C7 | C8 | 113.0° | 114.7° |
| C6 | C7 | H6 | 123.5° | 122.6° |
| C6 | S1 | C9 | 91.9° | 91.2° |
| C7 | C8 | C9 | 112.5° | 114.8° |
| C8 | C7 | H6 | 123.5° | 122.6° |
| C7 | C8 | H8 | 123.8° | 122.6° |
| S1 | C9 | C8 | 110.5° | 109.6° |
| S1 | C9 | C10 | 117.4° | 125.2° |
| C8 | C9 | C10 | 132.1° | 125.2° |
| C9 | C8 | H8 | 123.8° | 122.6° |
| C9 | C10 | O2 | 121.0° | 120.0° |
| C9 | C10 | N2 | 115.5° | 120.0° |
| O2 | C10 | N2 | 123.5° | 120.0° |
| C10 | N2 | C11 | 122.4° | 120.0° |
| C10 | N2 | H4 | 118.8° | 120.0° |
| N2 | C11 | C12 | 113.1° | 109.5° |
| C11 | N2 | H4 | 118.8° | 120.0° |
| N2 | C11 | H11 | 108.5° | 109.4° |
| N2 | C11 | H12 | 108.6° | 109.4° |
| C11 | C12 | C13 | 120.2° | 120.1° |
| C11 | C12 | C17 | 122.0° | 120.1° |
| C12 | C11 | H11 | 108.6° | 109.5° |
| C12 | C11 | H12 | 108.5° | 109.5° |
| C12 | C13 | C14 | 121.6° | 120.1° |
| C13 | C12 | C17 | 117.7° | 119.9° |
| C12 | C13 | H13 | 119.2° | 119.9° |
| C13 | C14 | C15 | 119.8° | 120.1° |
| C14 | C13 | H13 | 119.2° | 120.0° |
| C13 | C14 | H14 | 120.1° | 119.9° |
| C12 | C17 | N3 | 120.8° | 120.0° |
| C12 | C17 | C16 | 120.2° | 119.9° |
| C14 | C15 | C16 | 120.0° | 120.1° |
| C15 | C14 | H14 | 120.1° | 119.9° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| N3 | C17 | C16 | 119.0° | 120.1° |
| C17 | N3 | H17 | 109.5° | 120.0° |
| C17 | N3 | H18 | 109.5° | 120.0° |
| C17 | C16 | C15 | 120.6° | 119.9° |
| C17 | C16 | H16 | 119.7° | 120.1° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C15 | C16 | H16 | 119.7° | 120.0° |
| H2 | N1 | H3 | 120.0° | 120.1° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H17 | N3 | H18 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | C21 | C20 | C4 | 179.7° | 179.7° |
| S2 | C21 | C20 | C19 | 179.8° | 179.7° |
| C21 | S2 | C2 | C1 | 177.4° | 179.9° |
| C21 | S2 | C2 | C3 | 2.6° | 0.4° |
| S2 | C21 | C4 | C3 | 0.0° | 0.2° |
| S2 | C21 | C4 | C5 | 179.5° | 179.7° |
| S2 | C21 | C20 | H21 | 0.3° | 0.3° |
| C2 | S2 | C21 | C20 | 178.3° | 179.9° |
| S2 | C2 | C1 | O1 | 0.3° | 180.0° |
| C2 | S2 | C21 | C4 | 1.4° | 0.3° |
| S2 | C2 | C1 | C3 | 180.0° | 179.7° |
| S2 | C2 | C1 | N1 | 179.1° | 0.3° |
| S2 | C2 | C3 | C4 | 3.0° | 0.3° |
| S2 | C2 | C3 | H1 | 177.0° | 179.8° |
| C21 | C20 | C19 | H21 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | C21 | C4 | C3 | 179.7° | 180.0° |
| C20 | C21 | C4 | C5 | 0.3° | 0.1° |
| C21 | C20 | C19 | H20 | 179.9° | 180.0° |
| C19 | C20 | C21 | C4 | 0.0° | 0.1° |
| C20 | C19 | C18 | H20 | 180.0° | 180.0° |
| C20 | C19 | C18 | C5 | 0.1° | 0.0° |
| C20 | C19 | C18 | H19 | 179.8° | 180.0° |
| O1 | C1 | C2 | N1 | 179.5° | 179.7° |
| O1 | C1 | C2 | C3 | 179.7° | 0.3° |
| O1 | C1 | N1 | H2 | 0.0° | 179.7° |
| O1 | C1 | N1 | H3 | 180.0° | 0.3° |
| C21 | C4 | C3 | C2 | 1.9° | 0.1° |
| C21 | C4 | C3 | C5 | 179.4° | 179.9° |
| C21 | C4 | C5 | C18 | 0.5° | 0.1° |
| C21 | C4 | C5 | C6 | 179.7° | 180.0° |
| C21 | C4 | C3 | H1 | 178.1° | 180.0° |
| C4 | C21 | C20 | H21 | 180.0° | 180.0° |
| C19 | C18 | C5 | C4 | 0.4° | 0.0° |
| C19 | C18 | C5 | H19 | 180.0° | 179.9° |
| C19 | C18 | C5 | C6 | 179.6° | 180.0° |
| C18 | C19 | C20 | H21 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 176.9° | 180.0° |
| C1 | C2 | C3 | H1 | 3.0° | 0.1° |
| C2 | C1 | N1 | H2 | 179.4° | 0.0° |
| C2 | C1 | N1 | H3 | 0.5° | 180.0° |
| C3 | C2 | C1 | N1 | 0.8° | 180.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 177.5° | 179.9° |
| C1 | N1 | H2 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C18 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.9° | 0.1° |
| C4 | C5 | C18 | C6 | 179.2° | 180.0° |
| C4 | C5 | C6 | C7 | 132.0° | 130.0° |
| C4 | C5 | C6 | S1 | 48.9° | 49.6° |
| C5 | C4 | C3 | H1 | 2.5° | 0.2° |
| C4 | C5 | C18 | H19 | 179.6° | 179.9° |
| C18 | C5 | C6 | C7 | 48.8° | 50.0° |
| C18 | C5 | C6 | S1 | 130.3° | 130.4° |
| C5 | C18 | C19 | H20 | 179.9° | 180.0° |
| C5 | C6 | C7 | S1 | 179.2° | 179.7° |
| C5 | C6 | C7 | C8 | 169.1° | 179.9° |
| C5 | C6 | S1 | C9 | 176.6° | 179.9° |
| C5 | C6 | C7 | H6 | 10.9° | 0.0° |
| C6 | C5 | C18 | H19 | 0.3° | 0.1° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C7 | C6 | S1 | C9 | 2.6° | 0.3° |
| C6 | C7 | C8 | C9 | 14.7° | 0.1° |
| C6 | C7 | C8 | H8 | 165.3° | 180.0° |
| S1 | C6 | C7 | C8 | 10.1° | 0.3° |
| C6 | S1 | C9 | C8 | 5.5° | 0.2° |
| C6 | S1 | C9 | C10 | 174.5° | 180.0° |
| S1 | C6 | C7 | H6 | 169.9° | 179.7° |
| C7 | C8 | C9 | S1 | 12.2° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 167.8° | 179.9° |
| S1 | C9 | C8 | C10 | 180.0° | 179.8° |
| S1 | C9 | C10 | O2 | 2.2° | 180.0° |
| S1 | C9 | C10 | N2 | 178.9° | 0.1° |
| S1 | C9 | C8 | H8 | 167.8° | 179.8° |
| C8 | C9 | C10 | O2 | 177.8° | 0.2° |
| C8 | C9 | C10 | N2 | 1.1° | 179.7° |
| C9 | C8 | C7 | H6 | 165.3° | 179.9° |
| C9 | C10 | O2 | N2 | 178.8° | 180.0° |
| C9 | C10 | N2 | C11 | 162.1° | 180.0° |
| C9 | C10 | N2 | H4 | 17.9° | 0.0° |
| C10 | C9 | C8 | H8 | 12.2° | 0.0° |
| O2 | C10 | N2 | C11 | 16.8° | 0.0° |
| O2 | C10 | N2 | H4 | 163.2° | 180.0° |
| C10 | N2 | C11 | H4 | 180.0° | 180.0° |
| C10 | N2 | C11 | C12 | 96.4° | 180.0° |
| C10 | N2 | C11 | H11 | 143.1° | 60.0° |
| C10 | N2 | C11 | H12 | 24.2° | 59.9° |
| N2 | C11 | C12 | H11 | 120.5° | 120.0° |
| N2 | C11 | C12 | H12 | 120.5° | 120.0° |
| N2 | C11 | C12 | C13 | 79.0° | 99.8° |
| N2 | C11 | C12 | C17 | 101.4° | 80.0° |
| N2 | C11 | H11 | H12 | 118.4° | 119.9° |
| C11 | C12 | C13 | C17 | 179.6° | 179.7° |
| C11 | C12 | C13 | C14 | 179.8° | 180.0° |
| C11 | C12 | C17 | N3 | 0.3° | 0.0° |
| C11 | C12 | C17 | C16 | 179.7° | 179.7° |
| C12 | C11 | N2 | H4 | 83.6° | 0.0° |
| C12 | C11 | H11 | H12 | 118.3° | 120.1° |
| C11 | C12 | C13 | H13 | 0.2° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C17 | N3 | 179.9° | 179.8° |
| C13 | C12 | C17 | C16 | 0.1° | 0.5° |
| C13 | C12 | C11 | H11 | 160.5° | 140.3° |
| C13 | C12 | C11 | H12 | 41.5° | 20.2° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C14 | C13 | C12 | C17 | 0.2° | 0.3° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C12 | C17 | N3 | C16 | 180.0° | 179.7° |
| C12 | C17 | C16 | C15 | 0.1° | 0.5° |
| C17 | C12 | C11 | H11 | 19.2° | 40.0° |
| C17 | C12 | C11 | H12 | 138.1° | 160.0° |
| C17 | C12 | C13 | H13 | 179.8° | 179.7° |
| C12 | C17 | C16 | H16 | 179.9° | 179.7° |
| C12 | C17 | N3 | H17 | 180.0° | 0.0° |
| C12 | C17 | N3 | H18 | 60.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.2° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| N3 | C17 | C16 | C15 | 179.9° | 179.8° |
| N3 | C17 | C16 | H16 | 0.1° | 0.0° |
| C17 | N3 | H17 | H18 | 120.0° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.8° |
| C17 | C16 | C15 | H15 | 179.8° | 179.7° |
| C16 | C17 | N3 | H17 | 0.0° | 179.7° |
| C16 | C17 | N3 | H18 | 120.0° | 0.3° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| H4 | N2 | C11 | H11 | 36.9° | 120.0° |
| H4 | N2 | C11 | H12 | 155.9° | 120.0° |
| H6 | C7 | C8 | H8 | 14.7° | 0.1° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| H14 | C14 | C15 | H15 | 0.1° | 0.1° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| H19 | C18 | C19 | H20 | 0.1° | 0.1° |
| H20 | C19 | C20 | H21 | 0.1° | 0.0° |
