DUL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.46Å | |
| C2 | S3 | sing | 1.81Å | 1.75Å | |
| S3 | C4 | sing | 1.76Å | 1.87Å | |
| C4 | C5 | doub | 1.39Å | 1.48Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.47Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.44Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.52Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.45Å | |
| C10 | C11 | doub | 1.36Å | 1.31Å | Aromatic |
| C10 | S14 | sing | 1.76Å | 1.73Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.25Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.31Å | Aromatic |
| C13 | S14 | sing | 1.76Å | 1.79Å | Aromatic |
| C13 | C15 | sing | 1.47Å | 1.49Å | |
| C15 | O16 | doub | 1.22Å | 1.22Å | |
| C15 | N17 | sing | 1.35Å | 1.33Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| N17 | HN1A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | S3 | 106.2° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.4° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | H2 | 110.3° | 109.5° |
| C1 | C2 | H2A | 110.3° | 109.4° |
| C2 | S3 | C4 | 108.7° | 103.0° |
| S3 | C2 | H2 | 110.3° | 109.5° |
| S3 | C2 | H2A | 110.3° | 109.5° |
| S3 | C4 | C5 | 127.3° | 120.0° |
| S3 | C4 | C9 | 120.1° | 120.0° |
| C5 | C4 | C9 | 112.6° | 120.0° |
| C4 | C5 | C6 | 123.3° | 120.2° |
| C4 | C5 | H5 | 118.3° | 119.9° |
| C4 | C9 | C8 | 125.4° | 119.7° |
| C4 | C9 | H9 | 117.3° | 120.1° |
| C5 | C6 | C7 | 121.9° | 120.2° |
| C6 | C5 | H5 | 118.3° | 119.9° |
| C5 | C6 | H6 | 119.1° | 119.9° |
| C6 | C7 | C8 | 117.9° | 120.0° |
| C7 | C6 | H6 | 119.1° | 119.8° |
| C6 | C7 | H7 | 121.1° | 120.0° |
| C7 | C8 | C9 | 118.7° | 119.8° |
| C7 | C8 | C10 | 125.0° | 120.1° |
| C8 | C7 | H7 | 121.0° | 120.0° |
| C9 | C8 | C10 | 115.7° | 120.1° |
| C8 | C9 | H9 | 117.3° | 120.1° |
| C8 | C10 | C11 | 120.2° | 125.1° |
| C8 | C10 | S14 | 129.1° | 125.2° |
| C11 | C10 | S14 | 110.1° | 109.7° |
| C10 | C11 | C12 | 117.7° | 114.8° |
| C10 | C11 | H11 | 121.2° | 122.6° |
| C10 | S14 | C13 | 87.1° | 91.2° |
| C11 | C12 | C13 | 115.8° | 114.7° |
| C12 | C11 | H11 | 121.1° | 122.7° |
| C11 | C12 | H12 | 122.1° | 122.6° |
| C12 | C13 | S14 | 109.2° | 109.6° |
| C12 | C13 | C15 | 113.7° | 125.2° |
| C13 | C12 | H12 | 122.1° | 122.6° |
| S14 | C13 | C15 | 137.1° | 125.2° |
| C13 | C15 | O16 | 124.8° | 120.0° |
| C13 | C15 | N17 | 119.2° | 120.0° |
| O16 | C15 | N17 | 116.0° | 120.0° |
| C15 | N17 | HN17 | 120.0° | 120.0° |
| C15 | N17 | HN1A | 120.0° | 120.0° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| H2 | C2 | H2A | 109.5° | 109.5° |
| HN17 | N17 | HN1A | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | S3 | H2 | 119.5° | 120.0° |
| C1 | C2 | S3 | H2A | 119.5° | 119.9° |
| C1 | C2 | S3 | C4 | 78.7° | 180.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.1° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 121.5° | 120.0° |
| C2 | S3 | C4 | C5 | 153.9° | 0.0° |
| C2 | S3 | C4 | C9 | 26.7° | 179.7° |
| S3 | C2 | C1 | H1 | 180.0° | 180.0° |
| S3 | C2 | C1 | H1A | 60.0° | 60.0° |
| S3 | C2 | C1 | H1B | 60.0° | 60.0° |
| S3 | C2 | H2 | H2A | 121.6° | 120.0° |
| S3 | C4 | C5 | C9 | 179.5° | 179.8° |
| S3 | C4 | C5 | C6 | 179.5° | 180.0° |
| S3 | C4 | C9 | C8 | 179.4° | 179.7° |
| C4 | S3 | C2 | H2 | 161.8° | 60.0° |
| C4 | S3 | C2 | H2A | 40.7° | 60.0° |
| S3 | C4 | C5 | H5 | 0.5° | 0.0° |
| S3 | C4 | C9 | H9 | 0.6° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.9° | 0.0° |
| C5 | C4 | C9 | C8 | 0.1° | 0.5° |
| C4 | C5 | C6 | H6 | 177.1° | 180.0° |
| C5 | C4 | C9 | H9 | 179.9° | 179.7° |
| C9 | C4 | C5 | C6 | 0.0° | 0.2° |
| C4 | C9 | C8 | C7 | 3.0° | 0.5° |
| C4 | C9 | C8 | H9 | 180.0° | 179.8° |
| C4 | C9 | C8 | C10 | 173.9° | 179.8° |
| C9 | C4 | C5 | H5 | 180.0° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 5.7° | 0.0° |
| C5 | C6 | C7 | H7 | 174.3° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 5.6° | 0.2° |
| C6 | C7 | C8 | C10 | 175.6° | 180.0° |
| C7 | C6 | C5 | H5 | 177.1° | 180.0° |
| C7 | C8 | C9 | C10 | 170.9° | 179.7° |
| C7 | C8 | C10 | C11 | 177.7° | 0.0° |
| C7 | C8 | C10 | S14 | 11.7° | 179.7° |
| C8 | C7 | C6 | H6 | 174.3° | 180.0° |
| C7 | C8 | C9 | H9 | 177.0° | 179.7° |
| C9 | C8 | C10 | C11 | 12.1° | 179.8° |
| C9 | C8 | C10 | S14 | 158.5° | 0.0° |
| C9 | C8 | C7 | H7 | 174.3° | 179.8° |
| C8 | C10 | C11 | S14 | 172.2° | 179.8° |
| C8 | C10 | C11 | C12 | 174.8° | 180.0° |
| C8 | C10 | S14 | C13 | 174.0° | 179.9° |
| C10 | C8 | C7 | H7 | 4.4° | 0.0° |
| C10 | C8 | C9 | H9 | 6.1° | 0.0° |
| C8 | C10 | C11 | H11 | 5.3° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C11 | C10 | S14 | C13 | 2.6° | 0.3° |
| C10 | C11 | C12 | H12 | 179.4° | 180.0° |
| S14 | C10 | C11 | C12 | 2.5° | 0.2° |
| C10 | S14 | C13 | C12 | 2.3° | 0.3° |
| C10 | S14 | C13 | C15 | 178.3° | 179.9° |
| S14 | C10 | C11 | H11 | 177.5° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | S14 | 1.5° | 0.2° |
| C11 | C12 | C13 | C15 | 179.0° | 180.0° |
| C12 | C13 | S14 | C15 | 179.4° | 179.8° |
| C12 | C13 | C15 | O16 | 43.6° | 0.1° |
| C12 | C13 | C15 | N17 | 137.1° | 180.0° |
| C13 | C12 | C11 | H11 | 179.4° | 180.0° |
| S14 | C13 | C15 | O16 | 137.1° | 179.8° |
| S14 | C13 | C15 | N17 | 42.3° | 0.2° |
| S14 | C13 | C12 | H12 | 178.5° | 179.8° |
| C13 | C15 | O16 | N17 | 179.4° | 180.0° |
| C15 | C13 | C12 | H12 | 1.1° | 0.0° |
| C13 | C15 | N17 | HN17 | 179.5° | 0.0° |
| C13 | C15 | N17 | HN1A | 0.6° | 180.0° |
| O16 | C15 | N17 | HN17 | 0.0° | 180.0° |
| O16 | C15 | N17 | HN1A | 180.0° | 0.0° |
| C15 | N17 | HN17 | HN1A | 180.0° | 180.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 60.5° | 60.0° |
| H1 | C1 | C2 | H2A | 60.5° | 60.1° |
| H1A | C1 | C2 | H2 | 59.5° | 60.0° |
| H1A | C1 | C2 | H2A | 179.5° | 179.9° |
| H1B | C1 | C2 | H2 | 179.5° | 180.0° |
| H1B | C1 | C2 | H2A | 59.5° | 60.0° |
| H5 | C5 | C6 | H6 | 2.9° | 0.0° |
| H6 | C6 | C7 | H7 | 5.7° | 0.0° |
| H11 | C11 | C12 | H12 | 0.6° | 0.0° |
