8UV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N21 | C20 | doub | 1.32Å | 1.32Å | Aromatic |
| N21 | C22 | sing | 1.33Å | 1.34Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| N24 | C22 | sing | 1.39Å | 1.38Å | |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C23 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C15 | sing | 1.48Å | 1.51Å | |
| C15 | C16 | doub | 1.34Å | 1.36Å | Aromatic |
| C15 | N14 | sing | 1.33Å | 1.32Å | Aromatic |
| C16 | S17 | sing | 1.76Å | 1.77Å | Aromatic |
| N14 | C13 | doub | 1.30Å | 1.30Å | Aromatic |
| S17 | C13 | sing | 1.76Å | 1.77Å | Aromatic |
| C13 | N12 | sing | 1.39Å | 1.40Å | |
| N12 | C10 | sing | 1.35Å | 1.35Å | |
| C10 | O11 | doub | 1.21Å | 1.21Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| C1 | O2 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| N12 | H8 | sing | 0.97Å | 1.00Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| N24 | H15 | sing | 0.97Å | 1.00Å | |
| N24 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | N21 | C22 | 121.6° | 121.9° |
| N21 | C20 | C19 | 120.0° | 121.0° |
| N21 | C20 | H10 | 120.0° | 119.5° |
| N21 | C22 | N24 | 118.2° | 119.7° |
| N21 | C22 | C23 | 122.0° | 120.7° |
| C20 | C19 | C18 | 121.3° | 119.2° |
| C20 | C19 | H9 | 119.4° | 120.4° |
| C19 | C20 | H10 | 120.0° | 119.5° |
| N24 | C22 | C23 | 119.8° | 119.6° |
| C22 | N24 | H15 | 109.5° | 120.0° |
| C22 | N24 | H16 | 109.5° | 120.0° |
| C22 | C23 | C18 | 118.6° | 118.9° |
| C22 | C23 | H14 | 120.7° | 120.5° |
| C19 | C18 | C23 | 116.6° | 118.3° |
| C19 | C18 | C15 | 121.1° | 120.9° |
| C18 | C19 | H9 | 119.3° | 120.4° |
| C23 | C18 | C15 | 122.2° | 120.9° |
| C18 | C23 | H14 | 120.7° | 120.5° |
| C18 | C15 | C16 | 124.3° | 122.3° |
| C18 | C15 | N14 | 122.9° | 122.3° |
| C16 | C15 | N14 | 112.6° | 115.4° |
| C15 | C16 | S17 | 111.0° | 108.2° |
| C15 | C16 | H13 | 124.5° | 125.9° |
| C15 | N14 | C13 | 118.1° | 117.0° |
| C16 | S17 | C13 | 88.0° | 90.0° |
| S17 | C16 | H13 | 124.5° | 125.9° |
| N14 | C13 | S17 | 110.3° | 109.4° |
| N14 | C13 | N12 | 122.4° | 125.3° |
| S17 | C13 | N12 | 127.2° | 125.3° |
| C13 | N12 | C10 | 125.4° | 120.0° |
| C13 | N12 | H8 | 117.3° | 120.0° |
| N12 | C10 | O11 | 121.7° | 120.0° |
| N12 | C10 | C9 | 118.4° | 120.0° |
| C10 | N12 | H8 | 117.3° | 120.0° |
| O11 | C10 | C9 | 119.9° | 120.0° |
| C10 | C9 | C7 | 107.3° | 109.4° |
| C10 | C9 | H6 | 110.0° | 109.5° |
| C10 | C9 | H7 | 110.0° | 109.4° |
| C9 | C7 | C6 | 119.7° | 120.0° |
| C9 | C7 | C8 | 120.0° | 119.9° |
| C7 | C9 | H6 | 110.0° | 109.5° |
| C7 | C9 | H7 | 110.0° | 109.5° |
| C7 | C6 | C5 | 119.4° | 120.1° |
| C6 | C7 | C8 | 120.3° | 120.1° |
| C7 | C6 | H5 | 120.3° | 119.9° |
| C6 | C5 | C4 | 120.5° | 120.1° |
| C5 | C6 | H5 | 120.3° | 120.0° |
| C6 | C5 | H11 | 119.8° | 120.0° |
| C7 | C8 | C3 | 120.8° | 120.0° |
| C7 | C8 | H12 | 119.6° | 120.0° |
| C5 | C4 | C3 | 120.5° | 119.9° |
| C5 | C4 | H4 | 119.7° | 120.1° |
| C4 | C5 | H11 | 119.7° | 120.0° |
| C8 | C3 | C4 | 118.5° | 119.9° |
| C8 | C3 | O2 | 122.4° | 120.0° |
| C3 | C8 | H12 | 119.7° | 120.0° |
| C4 | C3 | O2 | 119.1° | 120.1° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| C3 | O2 | C1 | 122.3° | 117.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H2 | 109.5° | 109.5° |
| O2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H15 | N24 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N21 | C20 | C19 | H10 | 180.0° | 179.9° |
| C20 | N21 | C22 | N24 | 178.9° | 179.8° |
| C20 | N21 | C22 | C23 | 1.8° | 0.3° |
| N21 | C20 | C19 | C18 | 0.1° | 0.1° |
| N21 | C20 | C19 | H9 | 179.9° | 179.8° |
| C22 | N21 | C20 | C19 | 1.5° | 0.1° |
| N21 | C22 | N24 | C23 | 179.4° | 179.5° |
| N21 | C22 | C23 | C18 | 0.5° | 0.5° |
| C22 | N21 | C20 | H10 | 178.5° | 180.0° |
| N21 | C22 | C23 | H14 | 179.5° | 180.0° |
| N21 | C22 | N24 | H15 | 0.0° | 179.5° |
| N21 | C22 | N24 | H16 | 120.0° | 0.5° |
| C20 | C19 | C18 | H9 | 180.0° | 179.7° |
| C20 | C19 | C18 | C23 | 1.2° | 0.3° |
| C20 | C19 | C18 | C15 | 177.3° | 179.7° |
| N24 | C22 | C23 | C18 | 179.9° | 180.0° |
| N24 | C22 | C23 | H14 | 0.2° | 0.5° |
| C22 | N24 | H15 | H16 | 120.0° | 180.0° |
| C22 | C23 | C18 | C19 | 0.9° | 0.5° |
| C22 | C23 | C18 | H14 | 180.0° | 179.5° |
| C22 | C23 | C18 | C15 | 177.0° | 179.5° |
| C23 | C22 | N24 | H15 | 179.3° | 0.0° |
| C23 | C22 | N24 | H16 | 60.7° | 180.0° |
| C19 | C18 | C23 | C15 | 176.1° | 180.0° |
| C19 | C18 | C15 | C16 | 8.3° | 5.0° |
| C19 | C18 | C15 | N14 | 176.7° | 174.7° |
| C18 | C19 | C20 | H10 | 179.9° | 180.0° |
| C19 | C18 | C23 | H14 | 179.1° | 180.0° |
| C23 | C18 | C15 | C16 | 167.6° | 175.0° |
| C23 | C18 | C15 | N14 | 7.4° | 5.3° |
| C23 | C18 | C19 | H9 | 178.8° | 180.0° |
| C18 | C15 | C16 | N14 | 175.5° | 179.7° |
| C18 | C15 | C16 | S17 | 176.9° | 180.0° |
| C18 | C15 | N14 | C13 | 176.0° | 179.8° |
| C15 | C18 | C19 | H9 | 2.7° | 0.0° |
| C18 | C15 | C16 | H13 | 3.1° | 0.2° |
| C15 | C18 | C23 | H14 | 3.0° | 0.0° |
| C15 | C16 | S17 | H13 | 180.0° | 179.8° |
| C16 | C15 | N14 | C13 | 0.4° | 0.1° |
| C15 | C16 | S17 | C13 | 1.5° | 0.3° |
| N14 | C15 | C16 | S17 | 1.5° | 0.2° |
| C15 | N14 | C13 | S17 | 0.8° | 0.2° |
| C15 | N14 | C13 | N12 | 177.5° | 180.0° |
| N14 | C15 | C16 | H13 | 178.5° | 179.9° |
| C16 | S17 | C13 | N14 | 1.3° | 0.3° |
| C16 | S17 | C13 | N12 | 177.8° | 180.0° |
| N14 | C13 | S17 | N12 | 176.5° | 179.8° |
| N14 | C13 | N12 | C10 | 175.9° | 180.0° |
| N14 | C13 | N12 | H8 | 4.1° | 0.0° |
| S17 | C13 | N12 | C10 | 0.2° | 0.3° |
| S17 | C13 | N12 | H8 | 179.8° | 179.7° |
| C13 | S17 | C16 | H13 | 178.4° | 179.9° |
| C13 | N12 | C10 | H8 | 180.0° | 180.0° |
| C13 | N12 | C10 | O11 | 0.9° | 0.0° |
| C13 | N12 | C10 | C9 | 177.0° | 180.0° |
| N12 | C10 | O11 | C9 | 177.9° | 180.0° |
| N12 | C10 | C9 | C7 | 115.5° | 180.0° |
| N12 | C10 | C9 | H6 | 4.2° | 60.0° |
| N12 | C10 | C9 | H7 | 124.9° | 60.0° |
| O11 | C10 | C9 | C7 | 62.5° | 0.0° |
| O11 | C10 | C9 | H6 | 177.8° | 120.0° |
| O11 | C10 | C9 | H7 | 57.1° | 120.0° |
| O11 | C10 | N12 | H8 | 179.1° | 180.0° |
| C10 | C9 | C7 | H6 | 119.6° | 120.0° |
| C10 | C9 | C7 | H7 | 119.6° | 119.9° |
| C10 | C9 | C7 | C6 | 94.3° | 90.0° |
| C10 | C9 | C7 | C8 | 83.8° | 90.9° |
| C10 | C9 | H6 | H7 | 121.0° | 120.0° |
| C9 | C10 | N12 | H8 | 3.0° | 0.0° |
| C9 | C7 | C6 | C8 | 178.1° | 179.1° |
| C9 | C7 | C6 | C5 | 178.6° | 180.0° |
| C9 | C7 | C8 | C3 | 178.3° | 179.7° |
| C9 | C7 | C6 | H5 | 1.4° | 0.8° |
| C7 | C9 | H6 | H7 | 121.0° | 120.1° |
| C9 | C7 | C8 | H12 | 1.7° | 0.9° |
| C7 | C6 | C5 | H5 | 180.0° | 179.2° |
| C7 | C6 | C5 | C4 | 0.4° | 0.6° |
| C6 | C7 | C8 | C3 | 0.3° | 0.6° |
| C6 | C7 | C9 | H6 | 25.4° | 150.0° |
| C6 | C7 | C9 | H7 | 146.1° | 29.9° |
| C7 | C6 | C5 | H11 | 179.7° | 179.5° |
| C6 | C7 | C8 | H12 | 179.7° | 180.0° |
| C5 | C6 | C7 | C8 | 0.5° | 0.9° |
| C6 | C5 | C4 | H11 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.5° | 0.0° |
| C6 | C5 | C4 | H4 | 178.6° | 179.7° |
| C7 | C8 | C3 | H12 | 180.0° | 179.4° |
| C7 | C8 | C3 | C4 | 0.8° | 0.0° |
| C7 | C8 | C3 | O2 | 178.5° | 180.0° |
| C8 | C7 | C6 | H5 | 179.5° | 179.9° |
| C8 | C7 | C9 | H6 | 156.6° | 29.1° |
| C8 | C7 | C9 | H7 | 35.8° | 149.2° |
| C5 | C4 | C3 | C8 | 1.7° | 0.3° |
| C5 | C4 | C3 | H4 | 180.0° | 179.7° |
| C5 | C4 | C3 | O2 | 179.4° | 179.7° |
| C4 | C5 | C6 | H5 | 179.6° | 179.7° |
| C8 | C3 | C4 | O2 | 177.7° | 180.0° |
| C8 | C3 | O2 | C1 | 20.2° | 180.0° |
| C8 | C3 | C4 | H4 | 178.4° | 179.9° |
| C4 | C3 | O2 | C1 | 162.2° | 0.0° |
| C3 | C4 | C5 | H11 | 178.6° | 179.9° |
| C4 | C3 | C8 | H12 | 179.2° | 179.4° |
| C3 | O2 | C1 | H1 | 180.0° | 60.0° |
| C3 | O2 | C1 | H2 | 60.0° | 180.0° |
| C3 | O2 | C1 | H3 | 60.0° | 60.0° |
| O2 | C3 | C4 | H4 | 0.6° | 0.0° |
| O2 | C3 | C8 | H12 | 1.5° | 0.6° |
| O2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | C5 | H11 | 1.4° | 0.3° |
| H5 | C6 | C5 | H11 | 0.3° | 0.3° |
| H9 | C19 | C20 | H10 | 0.1° | 0.3° |
