CJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.51Å | |
| O19 | C18 | sing | 1.36Å | 1.37Å | |
| O11 | C10 | doub | 1.22Å | 1.23Å | |
| C10 | N12 | sing | 1.35Å | 1.37Å | |
| C10 | N9 | sing | 1.35Å | 1.35Å | |
| C8 | N9 | sing | 1.47Å | 1.46Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| N12 | C13 | sing | 1.40Å | 1.42Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | S20 | sing | 1.76Å | 1.77Å | |
| N23 | S20 | sing | 1.66Å | 1.62Å | |
| S20 | O21 | doub | 1.42Å | 1.43Å | |
| S20 | O22 | doub | 1.42Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N12 | H9 | sing | 0.97Å | 1.00Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| N9 | H14 | sing | 0.97Å | 1.00Å | |
| O19 | H15 | sing | 0.97Å | 0.95Å | |
| N23 | H16 | sing | 0.97Å | 1.00Å | |
| N23 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C7 | 121.1° | 120.0° |
| C1 | C2 | C3 | 121.1° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C7 | C2 | C3 | 117.8° | 120.0° |
| C2 | C7 | C6 | 121.2° | 119.9° |
| C2 | C7 | H6 | 119.4° | 120.0° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C2 | C3 | H4 | 119.4° | 120.0° |
| C7 | C6 | C5 | 120.9° | 120.0° |
| C7 | C6 | H5 | 119.6° | 119.9° |
| C6 | C7 | H6 | 119.4° | 120.0° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C4 | C3 | H4 | 119.4° | 119.9° |
| C3 | C4 | H13 | 119.6° | 120.0° |
| C6 | C5 | C4 | 118.1° | 120.0° |
| C6 | C5 | C8 | 121.0° | 120.0° |
| C5 | C6 | H5 | 119.6° | 120.0° |
| C4 | C5 | C8 | 120.9° | 120.0° |
| C5 | C4 | H13 | 119.6° | 120.0° |
| C5 | C8 | N9 | 112.7° | 109.4° |
| C5 | C8 | H7 | 108.7° | 109.5° |
| C5 | C8 | H8 | 108.7° | 109.5° |
| O19 | C18 | C17 | 121.1° | 120.1° |
| O19 | C18 | C13 | 119.2° | 120.0° |
| C18 | O19 | H15 | 109.5° | 114.0° |
| O11 | C10 | N12 | 122.5° | 120.0° |
| O11 | C10 | N9 | 122.7° | 120.0° |
| N12 | C10 | N9 | 114.8° | 120.0° |
| C10 | N12 | C13 | 128.8° | 120.0° |
| C10 | N12 | H9 | 115.7° | 120.0° |
| C10 | N9 | C8 | 121.8° | 120.0° |
| C10 | N9 | H14 | 119.1° | 120.0° |
| N9 | C8 | H7 | 108.6° | 109.5° |
| N9 | C8 | H8 | 108.6° | 109.5° |
| C8 | N9 | H14 | 119.1° | 120.0° |
| C17 | C18 | C13 | 119.7° | 119.8° |
| C18 | C17 | C16 | 120.5° | 120.0° |
| C18 | C17 | H12 | 119.8° | 120.0° |
| C18 | C13 | N12 | 120.3° | 120.1° |
| C18 | C13 | C14 | 120.0° | 119.8° |
| N12 | C13 | C14 | 119.7° | 120.1° |
| C13 | N12 | H9 | 115.6° | 120.0° |
| C17 | C16 | C15 | 119.6° | 120.1° |
| C17 | C16 | H11 | 120.2° | 119.9° |
| C16 | C17 | H12 | 119.7° | 120.0° |
| C13 | C14 | C15 | 119.2° | 120.0° |
| C13 | C14 | H10 | 120.4° | 120.0° |
| C16 | C15 | C14 | 121.0° | 120.2° |
| C16 | C15 | S20 | 119.3° | 119.9° |
| C15 | C16 | H11 | 120.2° | 120.0° |
| C14 | C15 | S20 | 119.7° | 120.0° |
| C15 | C14 | H10 | 120.4° | 120.0° |
| C15 | S20 | N23 | 107.7° | 107.2° |
| C15 | S20 | O21 | 107.8° | 106.4° |
| C15 | S20 | O22 | 107.3° | 106.4° |
| N23 | S20 | O21 | 107.5° | 106.4° |
| N23 | S20 | O22 | 107.5° | 106.4° |
| S20 | N23 | H16 | 109.5° | 120.0° |
| S20 | N23 | H17 | 109.5° | 120.0° |
| O21 | S20 | O22 | 118.6° | 123.1° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H16 | N23 | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C7 | C3 | 178.6° | 179.9° |
| C1 | C2 | C7 | C6 | 178.1° | 179.4° |
| C1 | C2 | C3 | C4 | 177.4° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | C3 | H4 | 2.6° | 0.4° |
| C1 | C2 | C7 | H6 | 1.9° | 0.3° |
| C2 | C7 | C6 | H6 | 180.0° | 179.1° |
| C7 | C2 | C3 | C4 | 1.3° | 0.1° |
| C2 | C7 | C6 | C5 | 0.6° | 0.9° |
| C7 | C2 | C1 | H1 | 89.3° | 90.0° |
| C7 | C2 | C1 | H2 | 150.7° | 149.9° |
| C7 | C2 | C1 | H3 | 30.7° | 30.1° |
| C7 | C2 | C3 | H4 | 178.7° | 179.7° |
| C2 | C7 | C6 | H5 | 179.4° | 179.7° |
| C3 | C2 | C7 | C6 | 0.6° | 0.5° |
| C2 | C3 | C4 | H4 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.8° | 0.3° |
| C3 | C2 | C1 | H1 | 89.3° | 89.9° |
| C3 | C2 | C1 | H2 | 30.7° | 30.1° |
| C3 | C2 | C1 | H3 | 150.7° | 150.0° |
| C3 | C2 | C7 | H6 | 179.4° | 179.7° |
| C2 | C3 | C4 | H13 | 179.2° | 179.7° |
| C7 | C6 | C5 | H5 | 180.0° | 179.4° |
| C7 | C6 | C5 | C4 | 1.1° | 0.6° |
| C7 | C6 | C5 | C8 | 176.8° | 179.5° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H13 | 180.0° | 180.0° |
| C3 | C4 | C5 | C8 | 177.5° | 180.0° |
| C6 | C5 | C4 | C8 | 177.9° | 179.9° |
| C6 | C5 | C8 | N9 | 138.9° | 90.0° |
| C5 | C6 | C7 | H6 | 179.4° | 180.0° |
| C6 | C5 | C8 | H7 | 100.6° | 150.0° |
| C6 | C5 | C8 | H8 | 18.4° | 30.0° |
| C6 | C5 | C4 | H13 | 179.6° | 180.0° |
| C4 | C5 | C8 | N9 | 43.3° | 90.0° |
| C5 | C4 | C3 | H4 | 179.2° | 180.0° |
| C4 | C5 | C6 | H5 | 178.9° | 180.0° |
| C4 | C5 | C8 | H7 | 77.2° | 29.9° |
| C4 | C5 | C8 | H8 | 163.8° | 150.0° |
| C5 | C8 | N9 | C10 | 82.7° | 180.0° |
| C5 | C8 | N9 | H7 | 120.5° | 119.9° |
| C5 | C8 | N9 | H8 | 120.5° | 120.0° |
| C8 | C5 | C6 | H5 | 3.3° | 0.0° |
| C5 | C8 | H7 | H8 | 118.5° | 120.0° |
| C8 | C5 | C4 | H13 | 2.5° | 0.0° |
| C5 | C8 | N9 | H14 | 97.4° | 0.0° |
| O19 | C18 | C17 | C13 | 178.6° | 179.5° |
| O19 | C18 | C13 | N12 | 1.4° | 0.2° |
| O19 | C18 | C17 | C16 | 178.1° | 180.0° |
| O19 | C18 | C13 | C14 | 179.3° | 180.0° |
| O19 | C18 | C17 | H12 | 1.9° | 0.3° |
| O11 | C10 | N12 | N9 | 179.4° | 180.0° |
| O11 | C10 | N9 | C8 | 0.1° | 0.0° |
| O11 | C10 | N12 | C13 | 171.3° | 5.6° |
| O11 | C10 | N12 | H9 | 8.7° | 174.4° |
| O11 | C10 | N9 | H14 | 179.9° | 180.0° |
| N12 | C10 | N9 | C8 | 179.2° | 180.0° |
| C10 | N12 | C13 | C18 | 64.3° | 155.0° |
| C10 | N12 | C13 | H9 | 180.0° | 180.0° |
| C10 | N12 | C13 | C14 | 117.8° | 24.8° |
| N12 | C10 | N9 | H14 | 0.7° | 0.0° |
| C10 | N9 | C8 | H14 | 180.0° | 180.0° |
| N9 | C10 | N12 | C13 | 9.3° | 174.4° |
| C10 | N9 | C8 | H7 | 156.8° | 60.1° |
| C10 | N9 | C8 | H8 | 37.8° | 60.0° |
| N9 | C10 | N12 | H9 | 170.7° | 5.6° |
| N9 | C8 | H7 | H8 | 118.5° | 120.1° |
| C17 | C18 | C13 | N12 | 177.2° | 179.7° |
| C18 | C17 | C16 | H12 | 180.0° | 179.7° |
| C17 | C18 | C13 | C14 | 0.7° | 0.5° |
| C18 | C17 | C16 | C15 | 1.7° | 0.3° |
| C18 | C17 | C16 | H11 | 178.3° | 179.7° |
| C17 | C18 | O19 | H15 | 180.0° | 89.9° |
| C18 | C13 | N12 | C14 | 177.9° | 179.8° |
| C13 | C18 | C17 | C16 | 0.5° | 0.6° |
| C18 | C13 | C14 | C15 | 0.7° | 0.3° |
| C18 | C13 | N12 | H9 | 115.7° | 25.0° |
| C18 | C13 | C14 | H10 | 179.3° | 179.7° |
| C13 | C18 | C17 | H12 | 179.5° | 179.7° |
| C13 | C18 | O19 | H15 | 1.4° | 90.6° |
| N12 | C13 | C14 | C15 | 177.2° | 180.0° |
| N12 | C13 | C14 | H10 | 2.8° | 0.0° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 1.7° | 0.0° |
| C17 | C16 | C15 | S20 | 178.2° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | S20 | 179.4° | 180.0° |
| C14 | C13 | N12 | H9 | 62.2° | 155.2° |
| C16 | C15 | C14 | S20 | 179.8° | 180.0° |
| C16 | C15 | S20 | N23 | 60.7° | 90.0° |
| C16 | C15 | S20 | O21 | 176.4° | 23.5° |
| C16 | C15 | S20 | O22 | 54.8° | 156.4° |
| C16 | C15 | C14 | H10 | 179.5° | 180.0° |
| C15 | C16 | C17 | H12 | 178.3° | 180.0° |
| C14 | C15 | S20 | N23 | 119.5° | 90.0° |
| C14 | C15 | S20 | O21 | 3.8° | 156.5° |
| C14 | C15 | S20 | O22 | 125.0° | 23.6° |
| C14 | C15 | C16 | H11 | 178.3° | 180.0° |
| C15 | S20 | N23 | O21 | 115.9° | 113.5° |
| C15 | S20 | N23 | O22 | 115.4° | 113.6° |
| C15 | S20 | O21 | O22 | 122.1° | 122.9° |
| S20 | C15 | C14 | H10 | 0.6° | 0.0° |
| S20 | C15 | C16 | H11 | 1.8° | 0.0° |
| C15 | S20 | N23 | H16 | 180.0° | 0.0° |
| C15 | S20 | N23 | H17 | 60.0° | 180.0° |
| N23 | S20 | O21 | O22 | 122.1° | 123.0° |
| S20 | N23 | H16 | H17 | 120.0° | 180.0° |
| O21 | S20 | N23 | H16 | 64.1° | 113.6° |
| O21 | S20 | N23 | H17 | 55.9° | 66.5° |
| O22 | S20 | N23 | H16 | 64.6° | 113.5° |
| O22 | S20 | N23 | H17 | 175.4° | 66.4° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H13 | 0.8° | 0.1° |
| H5 | C6 | C7 | H6 | 0.6° | 0.6° |
| H7 | C8 | N9 | H14 | 23.1° | 120.0° |
| H8 | C8 | N9 | H14 | 142.2° | 120.0° |
| H11 | C16 | C17 | H12 | 1.7° | 0.0° |
