28S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | BR1 | sing | 1.89Å | 1.90Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.37Å | 1.40Å | Aromatic |
| N1 | C7 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C8 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.40Å | Aromatic |
| N2 | C4 | sing | 1.34Å | 1.36Å | Aromatic |
| N2 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| N3 | C7 | sing | 1.38Å | 1.36Å | |
| N3 | C9 | sing | 1.46Å | 1.46Å | |
| C4 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.42Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.31Å | 1.32Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H11A | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C1 | C2 | 120.5° | 119.6° |
| BR1 | C1 | C6 | 119.7° | 119.6° |
| C2 | C1 | C6 | 119.7° | 120.8° |
| C1 | C2 | C3 | 119.9° | 121.0° |
| C1 | C2 | H2 | 120.1° | 119.5° |
| C1 | C6 | C5 | 120.6° | 119.5° |
| C1 | C6 | H6 | 119.7° | 120.2° |
| C7 | N1 | C8 | 121.1° | 121.5° |
| N1 | C7 | N3 | 119.9° | 120.9° |
| N1 | C7 | C5 | 118.8° | 118.2° |
| N1 | C8 | N2 | 121.2° | 123.0° |
| N1 | C8 | H8 | 119.4° | 118.5° |
| C2 | C3 | C4 | 120.0° | 119.6° |
| C3 | C2 | H2 | 120.0° | 119.5° |
| C2 | C3 | H3 | 120.0° | 120.2° |
| C4 | N2 | C8 | 120.5° | 120.5° |
| N2 | C4 | C3 | 120.2° | 122.0° |
| N2 | C4 | C5 | 119.5° | 118.7° |
| N2 | C8 | H8 | 119.4° | 118.5° |
| C3 | C4 | C5 | 120.2° | 119.3° |
| C4 | C3 | H3 | 120.0° | 120.2° |
| C7 | N3 | C9 | 121.3° | 120.0° |
| N3 | C7 | C5 | 121.3° | 120.9° |
| C7 | N3 | HN3 | 106.4° | 120.0° |
| N3 | C9 | C10 | 112.0° | 109.5° |
| C9 | N3 | HN3 | 106.4° | 120.0° |
| N3 | C9 | H9 | 108.8° | 109.5° |
| N3 | C9 | H9A | 108.8° | 109.5° |
| C4 | C5 | C6 | 119.5° | 119.7° |
| C4 | C5 | C7 | 118.8° | 118.2° |
| C6 | C5 | C7 | 121.7° | 122.1° |
| C5 | C6 | H6 | 119.7° | 120.3° |
| C9 | C10 | C11 | 120.5° | 120.0° |
| C10 | C9 | H9 | 108.9° | 109.4° |
| C10 | C9 | H9A | 108.8° | 109.5° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C10 | C11 | H11A | 120.0° | 120.0° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H11 | C11 | H11A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C1 | C2 | C6 | 177.8° | 179.7° |
| BR1 | C1 | C2 | C3 | 177.8° | 180.0° |
| BR1 | C1 | C6 | C5 | 177.2° | 179.8° |
| BR1 | C1 | C2 | H2 | 2.2° | 0.1° |
| BR1 | C1 | C6 | H6 | 2.8° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.1° |
| C2 | C1 | C6 | C5 | 0.6° | 0.5° |
| C1 | C2 | C3 | H3 | 179.5° | 179.9° |
| C2 | C1 | C6 | H6 | 179.4° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | C6 | C5 | C4 | 0.6° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | C7 | 179.9° | 179.7° |
| C6 | C1 | C2 | H2 | 179.9° | 179.8° |
| C7 | N1 | C8 | N2 | 2.0° | 0.0° |
| N1 | C7 | N3 | C5 | 179.5° | 180.0° |
| N1 | C7 | N3 | C9 | 11.1° | 0.1° |
| N1 | C7 | C5 | C4 | 1.8° | 0.0° |
| N1 | C7 | C5 | C6 | 178.8° | 179.8° |
| N1 | C7 | N3 | HN3 | 132.7° | 180.0° |
| C7 | N1 | C8 | H8 | 178.0° | 180.0° |
| N1 | C8 | N2 | C4 | 1.9° | 0.0° |
| N1 | C8 | N2 | H8 | 180.0° | 179.9° |
| C8 | N1 | C7 | N3 | 178.6° | 180.0° |
| C8 | N1 | C7 | C5 | 1.9° | 0.0° |
| C2 | C3 | C4 | N2 | 178.4° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| N2 | C4 | C3 | C5 | 179.0° | 180.0° |
| N2 | C4 | C5 | C6 | 178.9° | 179.8° |
| N2 | C4 | C5 | C7 | 1.7° | 0.0° |
| N2 | C4 | C3 | H3 | 1.6° | 0.0° |
| C4 | N2 | C8 | H8 | 178.1° | 180.0° |
| C8 | N2 | C4 | C3 | 179.3° | 180.0° |
| C8 | N2 | C4 | C5 | 1.7° | 0.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | C7 | 179.3° | 180.0° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C7 | N3 | C9 | HN3 | 121.6° | 180.0° |
| N3 | C7 | C5 | C4 | 178.7° | 180.0° |
| N3 | C7 | C5 | C6 | 0.7° | 0.2° |
| C7 | N3 | C9 | C10 | 163.7° | 180.0° |
| C7 | N3 | C9 | H9 | 75.9° | 60.0° |
| C7 | N3 | C9 | H9A | 43.3° | 60.0° |
| C9 | N3 | C7 | C5 | 169.4° | 180.0° |
| N3 | C9 | C10 | H9 | 120.4° | 120.0° |
| N3 | C9 | C10 | H9A | 120.4° | 120.0° |
| N3 | C9 | C10 | C11 | 146.2° | 125.0° |
| N3 | C9 | H9 | H9A | 118.8° | 120.0° |
| N3 | C9 | C10 | H10 | 33.8° | 55.0° |
| C4 | C5 | C6 | C7 | 179.4° | 179.8° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| C4 | C5 | C6 | H6 | 179.4° | 179.8° |
| C5 | C7 | N3 | HN3 | 47.8° | 0.0° |
| C7 | C5 | C6 | H6 | 0.1° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C10 | C9 | N3 | HN3 | 42.1° | 0.0° |
| C10 | C9 | H9 | H9A | 118.9° | 120.0° |
| C9 | C10 | C11 | H11 | 180.0° | 0.0° |
| C9 | C10 | C11 | H11A | 0.0° | 180.0° |
| C11 | C10 | C9 | H9 | 93.4° | 5.0° |
| C11 | C10 | C9 | H9A | 25.9° | 115.0° |
| C10 | C11 | H11 | H11A | 180.0° | 179.9° |
| H2 | C2 | C3 | H3 | 0.5° | 0.0° |
| HN3 | N3 | C9 | H9 | 162.5° | 120.0° |
| HN3 | N3 | C9 | H9A | 78.3° | 120.0° |
| H9 | C9 | C10 | H10 | 86.6° | 175.0° |
| H9A | C9 | C10 | H10 | 154.2° | 65.0° |
| H10 | C10 | C11 | H11 | 0.0° | 180.0° |
| H10 | C10 | C11 | H11A | 180.0° | 0.1° |
