45M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C8 | sing | 1.89Å | 1.89Å | |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.48Å | 1.49Å | |
| N | N1 | sing | 1.40Å | 1.38Å | |
| N | C | sing | 1.35Å | 1.35Å | |
| N2 | C2 | sing | 1.47Å | 1.48Å | |
| N2 | C1 | doub | 1.29Å | 1.28Å | |
| N1 | C1 | sing | 1.37Å | 1.34Å | |
| C2 | C3 | sing | 1.55Å | 1.52Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C1 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | C3 | sing | 1.55Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C8 | C7 | 118.9° | 119.8° |
| BR | C8 | C9 | 119.1° | 119.9° |
| C8 | C7 | C6 | 118.9° | 120.1° |
| C7 | C8 | C9 | 122.0° | 120.3° |
| C8 | C7 | H4 | 120.6° | 120.0° |
| C7 | C6 | C5 | 120.5° | 119.9° |
| C7 | C6 | H2 | 119.7° | 120.1° |
| C6 | C7 | H4 | 120.6° | 119.9° |
| C8 | C9 | C10 | 118.8° | 120.1° |
| C8 | C9 | H6 | 120.6° | 119.9° |
| C6 | C5 | C10 | 119.2° | 119.7° |
| C6 | C5 | C | 121.7° | 120.1° |
| C5 | C6 | H2 | 119.8° | 120.0° |
| C9 | C10 | C5 | 120.5° | 119.9° |
| C10 | C9 | H6 | 120.6° | 120.0° |
| C9 | C10 | H7 | 119.7° | 120.0° |
| C10 | C5 | C | 119.0° | 120.1° |
| C5 | C10 | H7 | 119.7° | 120.1° |
| C5 | C | N | 115.4° | 120.0° |
| C5 | C | O | 120.8° | 120.0° |
| N1 | N | C | 119.3° | 120.0° |
| N | N1 | C1 | 121.5° | 120.0° |
| N | N1 | H3 | 119.3° | 120.0° |
| N1 | N | H8 | 120.4° | 120.0° |
| N | C | O | 123.8° | 120.0° |
| C | N | H8 | 120.4° | 120.0° |
| C2 | N2 | C1 | 113.3° | 112.3° |
| N2 | C2 | C3 | 103.7° | 105.2° |
| N2 | C2 | H10 | 110.9° | 110.3° |
| N2 | C2 | H12 | 110.9° | 110.3° |
| N2 | C1 | N1 | 127.0° | 124.5° |
| N2 | C1 | C4 | 112.4° | 111.0° |
| N1 | C1 | C4 | 120.6° | 124.5° |
| C1 | N1 | H3 | 119.2° | 120.0° |
| C2 | C3 | C4 | 106.2° | 101.0° |
| C2 | C3 | H9 | 110.3° | 111.1° |
| C3 | C2 | H10 | 110.9° | 110.3° |
| C2 | C3 | H11 | 110.3° | 111.2° |
| C3 | C2 | H12 | 110.9° | 110.3° |
| C1 | C4 | C3 | 103.7° | 103.9° |
| C1 | C4 | H1 | 110.9° | 110.6° |
| C1 | C4 | H13 | 110.9° | 110.7° |
| C3 | C4 | H1 | 110.9° | 110.5° |
| C4 | C3 | H9 | 110.3° | 111.1° |
| C4 | C3 | H11 | 110.3° | 111.1° |
| C3 | C4 | H13 | 110.9° | 110.6° |
| H1 | C4 | H13 | 109.5° | 110.5° |
| H9 | C3 | H11 | 109.4° | 111.0° |
| H10 | C2 | H12 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C8 | C7 | C9 | 179.8° | 180.0° |
| BR | C8 | C7 | C6 | 179.8° | 179.9° |
| BR | C8 | C9 | C10 | 179.8° | 180.0° |
| BR | C8 | C7 | H4 | 0.2° | 0.0° |
| BR | C8 | C9 | H6 | 0.2° | 0.0° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 1.1° | 0.1° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | C7 | C6 | H2 | 178.9° | 180.0° |
| C7 | C8 | C9 | H6 | 179.6° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.1° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 1.8° | 0.0° |
| C7 | C6 | C5 | C | 173.9° | 179.7° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 0.4° | 0.1° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | H7 | 179.7° | 179.7° |
| C6 | C5 | C10 | C9 | 1.4° | 0.1° |
| C6 | C5 | C10 | C | 175.9° | 179.7° |
| C6 | C5 | C | N | 120.4° | 0.3° |
| C6 | C5 | C | O | 60.7° | 179.8° |
| C5 | C6 | C7 | H4 | 178.9° | 180.0° |
| C6 | C5 | C10 | H7 | 178.6° | 179.7° |
| C9 | C10 | C5 | H7 | 180.0° | 179.8° |
| C9 | C10 | C5 | C | 174.4° | 179.7° |
| C10 | C5 | C | N | 63.8° | 180.0° |
| C10 | C5 | C | O | 115.1° | 0.1° |
| C10 | C5 | C6 | H2 | 178.2° | 180.0° |
| C5 | C10 | C9 | H6 | 179.6° | 179.9° |
| C5 | C | N | N1 | 175.7° | 180.0° |
| C5 | C | N | O | 178.9° | 179.9° |
| C | C5 | C6 | H2 | 6.1° | 0.3° |
| C | C5 | C10 | H7 | 5.5° | 0.0° |
| C5 | C | N | H8 | 4.3° | 0.1° |
| N1 | N | C | H8 | 180.0° | 180.0° |
| N | N1 | C1 | N2 | 3.5° | 0.0° |
| N | N1 | C1 | H3 | 180.0° | 180.0° |
| N1 | N | C | O | 3.2° | 0.1° |
| N | N1 | C1 | C4 | 174.2° | 180.0° |
| C | N | N1 | C1 | 56.0° | 180.0° |
| C | N | N1 | H3 | 124.0° | 0.0° |
| C2 | N2 | C1 | N1 | 178.0° | 179.9° |
| N2 | C2 | C3 | H10 | 119.1° | 118.9° |
| N2 | C2 | C3 | H12 | 119.1° | 118.9° |
| C2 | N2 | C1 | C4 | 0.2° | 0.1° |
| N2 | C2 | C3 | C4 | 8.4° | 24.2° |
| N2 | C2 | C3 | H9 | 111.1° | 93.7° |
| N2 | C2 | H10 | H12 | 122.7° | 122.0° |
| N2 | C2 | C3 | H11 | 127.9° | 142.1° |
| N2 | C1 | N1 | C4 | 177.7° | 180.0° |
| C1 | N2 | C2 | C3 | 5.6° | 16.3° |
| N2 | C1 | C4 | C3 | 5.3° | 16.1° |
| N2 | C1 | C4 | H1 | 113.8° | 134.6° |
| N2 | C1 | N1 | H3 | 176.5° | 180.0° |
| C1 | N2 | C2 | H10 | 124.6° | 102.6° |
| C1 | N2 | C2 | H12 | 113.5° | 135.3° |
| N2 | C1 | C4 | H13 | 124.4° | 102.6° |
| N1 | C1 | C4 | C3 | 172.7° | 163.9° |
| N1 | C1 | C4 | H1 | 68.2° | 45.4° |
| C1 | N1 | N | H8 | 124.0° | 0.0° |
| N1 | C1 | C4 | H13 | 53.6° | 77.4° |
| C2 | C3 | C4 | C1 | 8.3° | 23.8° |
| C2 | C3 | C4 | H9 | 119.5° | 117.9° |
| C2 | C3 | C4 | H11 | 119.5° | 117.9° |
| C2 | C3 | C4 | H1 | 110.8° | 142.4° |
| C2 | C3 | H9 | H11 | 121.5° | 124.3° |
| C3 | C2 | H10 | H12 | 122.7° | 122.2° |
| C2 | C3 | C4 | H13 | 127.4° | 95.0° |
| O | C | N | H8 | 176.8° | 180.0° |
| C1 | C4 | C3 | H1 | 119.1° | 118.6° |
| C1 | C4 | C3 | H13 | 119.1° | 118.8° |
| C1 | C4 | H1 | H13 | 122.7° | 122.9° |
| C4 | C1 | N1 | H3 | 5.8° | 0.0° |
| C1 | C4 | C3 | H9 | 111.2° | 94.1° |
| C1 | C4 | C3 | H11 | 127.8° | 141.8° |
| C3 | C4 | H1 | H13 | 122.7° | 122.7° |
| C4 | C3 | H9 | H11 | 121.5° | 124.2° |
| C4 | C3 | C2 | H10 | 127.5° | 94.7° |
| C4 | C3 | C2 | H12 | 110.7° | 143.2° |
| H1 | C4 | C3 | H9 | 129.8° | 24.5° |
| H1 | C4 | C3 | H11 | 8.8° | 99.7° |
| H2 | C6 | C7 | H4 | 1.1° | 0.0° |
| H3 | N1 | N | H8 | 56.0° | 179.9° |
| H6 | C9 | C10 | H7 | 0.3° | 0.3° |
| H9 | C3 | C2 | H10 | 8.0° | 147.4° |
| H9 | C3 | C2 | H12 | 129.9° | 25.3° |
| H9 | C3 | C4 | H13 | 7.9° | 147.1° |
| H10 | C2 | C3 | H11 | 113.0° | 23.2° |
| H11 | C3 | C2 | H12 | 8.9° | 98.9° |
| H11 | C3 | C4 | H13 | 113.1° | 23.0° |
