B2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C8A | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C4A | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | F15 | sing | 1.35Å | 1.30Å | |
| C4A | C5 | sing | 1.48Å | 1.43Å | |
| C4A | C8A | sing | 1.40Å | 1.45Å | Aromatic |
| C5 | N6 | doub | 1.30Å | 1.34Å | |
| C5 | N14 | sing | 1.38Å | 1.34Å | |
| N6 | C7 | sing | 1.46Å | 1.49Å | |
| C7 | N8 | sing | 1.47Å | 1.49Å | |
| C7 | C9 | sing | 1.51Å | 1.57Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N8 | C8A | sing | 1.39Å | 1.34Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| C9 | S13 | sing | 1.78Å | 1.69Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.33Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.35Å | 1.35Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | S13 | sing | 1.78Å | 1.67Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N14 | H142 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8A | 120.2° | 119.6° |
| C2 | C1 | H1 | 119.9° | 120.2° |
| C1 | C2 | C3 | 121.3° | 120.6° |
| C1 | C2 | H2 | 119.3° | 119.7° |
| C8A | C1 | H1 | 119.9° | 120.1° |
| C1 | C8A | C4A | 118.8° | 120.1° |
| C1 | C8A | N8 | 119.3° | 122.3° |
| C3 | C2 | H2 | 119.3° | 119.7° |
| C2 | C3 | C4 | 120.4° | 120.5° |
| C2 | C3 | H3 | 119.8° | 119.7° |
| C4 | C3 | H3 | 119.8° | 119.8° |
| C3 | C4 | C4A | 118.9° | 119.4° |
| C3 | C4 | F15 | 120.4° | 120.3° |
| C4A | C4 | F15 | 120.7° | 120.3° |
| C4 | C4A | C5 | 121.9° | 121.9° |
| C4 | C4A | C8A | 120.5° | 119.7° |
| C5 | C4A | C8A | 117.6° | 118.4° |
| C4A | C5 | N6 | 118.4° | 119.8° |
| C4A | C5 | N14 | 122.2° | 120.1° |
| C4A | C8A | N8 | 120.8° | 117.5° |
| N6 | C5 | N14 | 119.4° | 120.1° |
| C5 | N6 | C7 | 121.0° | 122.0° |
| C5 | N14 | H141 | 125.2° | 120.0° |
| C5 | N14 | H142 | 109.6° | 120.1° |
| N6 | C7 | N8 | 108.7° | 110.4° |
| N6 | C7 | C9 | 108.8° | 109.3° |
| N6 | C7 | H7 | 111.0° | 109.3° |
| N8 | C7 | C9 | 111.0° | 109.2° |
| N8 | C7 | H7 | 108.7° | 109.3° |
| C7 | N8 | C8A | 121.5° | 118.1° |
| C7 | N8 | HN8 | 105.6° | 121.0° |
| C9 | C7 | H7 | 108.6° | 109.3° |
| C7 | C9 | C10 | 123.5° | 129.0° |
| C7 | C9 | S13 | 123.7° | 129.0° |
| C8A | N8 | HN8 | 105.6° | 121.0° |
| C10 | C9 | S13 | 112.8° | 101.9° |
| C9 | C10 | C11 | 110.4° | 119.0° |
| C9 | C10 | H10 | 124.8° | 120.5° |
| C9 | S13 | C12 | 90.6° | 98.1° |
| C11 | C10 | H10 | 124.8° | 120.5° |
| C10 | C11 | C12 | 115.8° | 119.0° |
| C10 | C11 | H11 | 122.1° | 120.5° |
| C12 | C11 | H11 | 122.1° | 120.5° |
| C11 | C12 | S13 | 110.4° | 102.0° |
| C11 | C12 | H12 | 124.8° | 129.0° |
| S13 | C12 | H12 | 124.8° | 129.0° |
| H141 | N14 | H142 | 125.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8A | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C1 | C2 | C3 | H3 | 179.3° | 179.9° |
| C2 | C1 | C8A | C4A | 1.4° | 0.5° |
| C2 | C1 | C8A | N8 | 166.9° | 179.7° |
| C8A | C1 | C2 | C3 | 0.2° | 0.1° |
| C8A | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C8A | C4A | C4 | 1.6° | 0.8° |
| C1 | C8A | C4A | C5 | 178.3° | 179.9° |
| C1 | C8A | C4A | N8 | 168.1° | 179.8° |
| C1 | C8A | N8 | C7 | 165.9° | 150.4° |
| C1 | C8A | N8 | HN8 | 46.0° | 29.5° |
| H1 | C1 | C2 | C3 | 179.8° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.1° |
| H1 | C1 | C8A | C4A | 178.7° | 179.6° |
| H1 | C1 | C8A | N8 | 13.0° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C4A | 0.5° | 0.3° |
| C2 | C3 | C4 | F15 | 179.6° | 180.0° |
| H2 | C2 | C3 | C4 | 179.2° | 179.9° |
| H2 | C2 | C3 | H3 | 0.8° | 0.2° |
| C3 | C4 | C4A | F15 | 179.9° | 179.6° |
| C3 | C4 | C4A | C5 | 179.2° | 180.0° |
| C3 | C4 | C4A | C8A | 0.7° | 0.7° |
| H3 | C3 | C4 | C4A | 179.5° | 179.8° |
| H3 | C3 | C4 | F15 | 0.4° | 0.1° |
| C4 | C4A | C5 | C8A | 179.9° | 179.3° |
| C4 | C4A | C5 | N6 | 179.7° | 164.9° |
| C4 | C4A | C5 | N14 | 0.8° | 15.4° |
| C4 | C4A | C8A | N8 | 166.5° | 179.4° |
| F15 | C4 | C4A | C5 | 0.8° | 0.3° |
| F15 | C4 | C4A | C8A | 179.3° | 179.6° |
| C4A | C5 | N6 | N14 | 179.5° | 179.7° |
| C4A | C5 | N6 | C7 | 28.4° | 1.9° |
| C5 | C4A | C8A | N8 | 13.6° | 0.1° |
| C4A | C5 | N14 | H141 | 0.0° | 179.7° |
| C4A | C5 | N14 | H142 | 180.0° | 0.5° |
| C8A | C4A | C5 | N6 | 0.4° | 14.4° |
| C8A | C4A | C5 | N14 | 179.1° | 165.3° |
| C4A | C8A | N8 | C7 | 2.1° | 29.8° |
| C4A | C8A | N8 | HN8 | 122.1° | 150.3° |
| C5 | N6 | C7 | N8 | 40.8° | 29.2° |
| C5 | N6 | C7 | C9 | 80.3° | 90.9° |
| C5 | N6 | C7 | H7 | 160.3° | 149.5° |
| N6 | C5 | N14 | H141 | 179.5° | 0.0° |
| N6 | C5 | N14 | H142 | 0.5° | 179.7° |
| N14 | C5 | N6 | C7 | 152.1° | 178.4° |
| C5 | N14 | H141 | H142 | 180.0° | 179.8° |
| N6 | C7 | N8 | C9 | 119.6° | 120.2° |
| N6 | C7 | N8 | H7 | 120.9° | 120.2° |
| N6 | C7 | C9 | H7 | 120.9° | 119.6° |
| N6 | C7 | N8 | C8A | 26.8° | 43.4° |
| N6 | C7 | N8 | HN8 | 146.8° | 136.7° |
| N6 | C7 | C9 | C10 | 62.5° | 29.7° |
| N6 | C7 | C9 | S13 | 117.3° | 150.0° |
| N8 | C7 | C9 | H7 | 119.5° | 119.5° |
| C7 | N8 | C8A | HN8 | 120.0° | 179.9° |
| N8 | C7 | C9 | C10 | 177.9° | 150.6° |
| N8 | C7 | C9 | S13 | 2.3° | 29.1° |
| C9 | C7 | N8 | C8A | 92.9° | 76.8° |
| C9 | C7 | N8 | HN8 | 27.1° | 103.0° |
| C7 | C9 | C10 | S13 | 179.8° | 179.8° |
| C7 | C9 | C10 | C11 | 179.9° | 179.8° |
| C7 | C9 | C10 | H10 | 0.1° | 0.2° |
| C7 | C9 | S13 | C12 | 179.9° | 180.0° |
| H7 | C7 | N8 | C8A | 147.7° | 163.6° |
| H7 | C7 | N8 | HN8 | 92.3° | 16.5° |
| H7 | C7 | C9 | C10 | 58.4° | 89.8° |
| H7 | C7 | C9 | S13 | 121.8° | 90.4° |
| C9 | C10 | C11 | H10 | 180.0° | 179.5° |
| C9 | C10 | C11 | C12 | 0.0° | 0.5° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C9 | S13 | C12 | 0.1° | 0.2° |
| S13 | C9 | C10 | C11 | 0.1° | 0.4° |
| S13 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | S13 | C12 | C11 | 0.1° | 0.0° |
| C9 | S13 | C12 | H12 | 179.9° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | S13 | 0.1° | 0.2° |
| C10 | C11 | C12 | H12 | 179.9° | 179.8° |
| H10 | C10 | C11 | C12 | 179.9° | 180.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.2° |
| C11 | C12 | S13 | H12 | 180.0° | 180.0° |
| H11 | C11 | C12 | S13 | 179.9° | 180.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
