B48
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S2 | C1 | sing | 1.81Å | 1.82Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| S2 | C3 | sing | 1.76Å | 1.78Å | |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | N8 | doub | 1.31Å | 1.31Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | C5 | sing | 1.47Å | 1.50Å | Aromatic |
| C5 | N6 | sing | 1.37Å | 1.37Å | Aromatic |
| N8 | N6 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C9 | doub | 1.35Å | 1.39Å | Aromatic |
| C9 | S10 | sing | 1.76Å | 1.78Å | Aromatic |
| C11 | S10 | sing | 1.76Å | 1.76Å | Aromatic |
| N12 | C11 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | C15 | sing | 1.47Å | 1.48Å | Aromatic |
| C13 | N12 | sing | 1.31Å | 1.31Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C16 | C15 | doub | 1.36Å | 1.36Å | Aromatic |
| C15 | S19 | sing | 1.76Å | 1.76Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.34Å | 1.33Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | S19 | sing | 1.76Å | 1.75Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S2 | C1 | H1 | 109.5° | 109.5° |
| S2 | C1 | H1A | 109.5° | 109.5° |
| S2 | C1 | H1B | 109.5° | 109.5° |
| C1 | S2 | C3 | 104.5° | 103.0° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| S2 | C3 | C4 | 126.3° | 125.7° |
| S2 | C3 | N8 | 125.6° | 125.8° |
| C4 | C3 | N8 | 108.1° | 108.6° |
| C3 | C4 | C5 | 107.8° | 107.6° |
| C3 | C4 | H4 | 126.1° | 126.3° |
| C3 | N8 | N6 | 109.3° | 108.8° |
| C5 | C4 | H4 | 126.1° | 126.1° |
| C4 | C5 | C9 | 128.9° | 126.4° |
| C4 | C5 | N6 | 106.4° | 107.2° |
| C9 | C5 | N6 | 124.7° | 126.4° |
| C5 | C9 | C13 | 128.8° | 126.0° |
| C5 | C9 | S10 | 124.2° | 126.0° |
| C5 | N6 | N8 | 108.4° | 107.9° |
| C5 | N6 | HN6 | 125.8° | 126.0° |
| N8 | N6 | HN6 | 125.8° | 126.1° |
| C13 | C9 | S10 | 107.1° | 108.1° |
| C9 | C13 | N12 | 115.1° | 115.6° |
| C9 | C13 | C14 | 124.7° | 122.2° |
| C9 | S10 | C11 | 90.6° | 89.9° |
| S10 | C11 | N12 | 109.2° | 109.2° |
| S10 | C11 | C15 | 126.0° | 125.4° |
| N12 | C11 | C15 | 124.8° | 125.4° |
| C11 | N12 | C13 | 118.1° | 117.2° |
| C11 | C15 | C16 | 125.1° | 125.3° |
| C11 | C15 | S19 | 126.1° | 125.3° |
| N12 | C13 | C14 | 120.2° | 122.2° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.5° | 109.5° |
| C13 | C14 | H14B | 109.4° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.4° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| C16 | C15 | S19 | 108.8° | 109.4° |
| C15 | C16 | C17 | 114.7° | 114.4° |
| C15 | C16 | H16 | 122.6° | 122.8° |
| C15 | S19 | C18 | 91.3° | 91.1° |
| C17 | C16 | H16 | 122.7° | 122.8° |
| C16 | C17 | C18 | 115.1° | 115.2° |
| C16 | C17 | H17 | 122.4° | 122.4° |
| C18 | C17 | H17 | 122.4° | 122.5° |
| C17 | C18 | S19 | 110.0° | 110.0° |
| C17 | C18 | H18 | 125.0° | 125.0° |
| S19 | C18 | H18 | 125.0° | 125.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | C1 | H1 | H1A | 120.0° | 120.1° |
| S2 | C1 | H1 | H1B | 120.0° | 120.0° |
| S2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | S2 | C3 | C4 | 111.5° | 179.7° |
| C1 | S2 | C3 | N8 | 68.9° | 0.0° |
| H1 | C1 | H1A | H1B | 120.0° | 119.9° |
| H1 | C1 | S2 | C3 | 121.4° | 60.0° |
| H1A | C1 | S2 | C3 | 118.6° | 60.0° |
| H1B | C1 | S2 | C3 | 1.4° | 180.0° |
| S2 | C3 | C4 | N8 | 179.7° | 179.8° |
| S2 | C3 | C4 | C5 | 179.6° | 180.0° |
| S2 | C3 | C4 | H4 | 0.4° | 0.0° |
| S2 | C3 | N8 | N6 | 179.7° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C9 | 179.6° | 180.0° |
| C3 | C4 | C5 | N6 | 0.2° | 0.1° |
| C4 | C3 | N8 | N6 | 0.1° | 0.4° |
| N8 | C3 | C4 | C5 | 0.2° | 0.2° |
| N8 | C3 | C4 | H4 | 179.8° | 179.7° |
| C3 | N8 | N6 | C5 | 0.0° | 0.4° |
| C3 | N8 | N6 | HN6 | 180.0° | 179.8° |
| C4 | C5 | C9 | N6 | 179.7° | 179.9° |
| C4 | C5 | N6 | N8 | 0.1° | 0.3° |
| C4 | C5 | C9 | C13 | 35.2° | 144.8° |
| C4 | C5 | C9 | S10 | 145.1° | 34.9° |
| C4 | C5 | N6 | HN6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C9 | 0.5° | 0.1° |
| H4 | C4 | C5 | N6 | 179.8° | 180.0° |
| C9 | C5 | N6 | N8 | 179.6° | 179.8° |
| C5 | C9 | C13 | S10 | 179.8° | 179.8° |
| C5 | C9 | S10 | C11 | 179.7° | 180.0° |
| C5 | C9 | C13 | N12 | 179.6° | 179.8° |
| C5 | C9 | C13 | C14 | 0.1° | 0.0° |
| C9 | C5 | N6 | HN6 | 0.4° | 0.1° |
| C5 | N6 | N8 | HN6 | 180.0° | 179.8° |
| N6 | C5 | C9 | C13 | 144.5° | 35.3° |
| N6 | C5 | C9 | S10 | 35.2° | 145.0° |
| C13 | C9 | S10 | C11 | 0.1° | 0.2° |
| C9 | C13 | N12 | C11 | 0.2° | 0.5° |
| C9 | C13 | N12 | C14 | 179.5° | 179.8° |
| C9 | C13 | C14 | H14 | 55.0° | 90.0° |
| C9 | C13 | C14 | H14A | 65.0° | 150.0° |
| C9 | C13 | C14 | H14B | 175.0° | 30.0° |
| C9 | S10 | C11 | N12 | 0.0° | 0.0° |
| C9 | S10 | C11 | C15 | 179.6° | 180.0° |
| S10 | C9 | C13 | N12 | 0.2° | 0.4° |
| S10 | C9 | C13 | C14 | 179.7° | 179.8° |
| S10 | C11 | N12 | C15 | 179.6° | 179.9° |
| S10 | C11 | N12 | C13 | 0.1° | 0.3° |
| S10 | C11 | C15 | C16 | 167.7° | 179.7° |
| S10 | C11 | C15 | S19 | 12.6° | 0.0° |
| C11 | N12 | C13 | C14 | 179.7° | 179.7° |
| N12 | C11 | C15 | C16 | 12.8° | 0.2° |
| N12 | C11 | C15 | S19 | 166.9° | 179.9° |
| C15 | C11 | N12 | C13 | 179.7° | 179.8° |
| C11 | C15 | C16 | S19 | 179.8° | 179.8° |
| C11 | C15 | C16 | C17 | 179.7° | 180.0° |
| C11 | C15 | C16 | H16 | 0.3° | 0.0° |
| C11 | C15 | S19 | C18 | 179.7° | 179.9° |
| N12 | C13 | C14 | H14 | 124.5° | 89.8° |
| N12 | C13 | C14 | H14A | 115.5° | 30.2° |
| N12 | C13 | C14 | H14B | 4.5° | 150.2° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 120.0° | 119.9° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C15 | S19 | C18 | 0.1° | 0.4° |
| S19 | C15 | C16 | C17 | 0.1° | 0.2° |
| S19 | C15 | C16 | H16 | 179.9° | 179.7° |
| C15 | S19 | C18 | C17 | 0.1° | 0.4° |
| C15 | S19 | C18 | H18 | 179.9° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | S19 | 0.1° | 0.3° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| H16 | C16 | C17 | C18 | 180.0° | 180.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.1° |
| C17 | C18 | S19 | H18 | 180.0° | 179.7° |
| H17 | C17 | C18 | S19 | 179.9° | 179.8° |
| H17 | C17 | C18 | H18 | 0.1° | 0.1° |
