7MB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C11 | sing | 1.89Å | 1.86Å | |
| C10 | C11 | doub | 1.37Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.35Å | Aromatic |
| N3 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| N3 | C5 | sing | 1.46Å | 1.48Å | |
| C8 | C7 | sing | 1.50Å | 1.37Å | |
| C5 | C4 | sing | 1.54Å | 1.52Å | |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C4 | C3 | sing | 1.54Å | 1.51Å | |
| C | N | sing | 1.47Å | 1.46Å | |
| C7 | O1 | doub | 1.22Å | 1.20Å | |
| C7 | N2 | sing | 1.35Å | 1.33Å | |
| C6 | N2 | sing | 1.45Å | 1.45Å | |
| C6 | C2 | sing | 1.55Å | 1.50Å | |
| N | C3 | sing | 1.47Å | 1.37Å | |
| N | C1 | sing | 1.34Å | 1.35Å | |
| C3 | O2 | sing | 1.43Å | 1.41Å | |
| C3 | C2 | sing | 1.55Å | 1.48Å | |
| C1 | O | doub | 1.22Å | 1.19Å | |
| C1 | N1 | sing | 1.34Å | 1.32Å | |
| C2 | N1 | sing | 1.47Å | 1.43Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C11 | C10 | 127.6° | 125.6° |
| BR | C11 | N3 | 122.6° | 125.7° |
| C11 | C10 | C9 | 106.3° | 107.8° |
| C10 | C11 | N3 | 109.8° | 108.7° |
| C11 | C10 | H8 | 126.9° | 126.0° |
| C10 | C9 | C8 | 108.0° | 106.8° |
| C10 | C9 | H7 | 126.0° | 126.6° |
| C9 | C10 | H8 | 126.8° | 126.2° |
| C11 | N3 | C8 | 107.1° | 108.0° |
| C11 | N3 | C5 | 129.7° | 129.6° |
| C9 | C8 | N3 | 108.8° | 108.7° |
| C9 | C8 | C7 | 130.0° | 131.1° |
| C8 | C9 | H7 | 126.0° | 126.6° |
| C8 | N3 | C5 | 123.0° | 122.4° |
| N3 | C8 | C7 | 121.2° | 120.2° |
| N3 | C5 | C4 | 116.6° | 110.5° |
| N3 | C5 | C6 | 106.4° | 111.4° |
| N3 | C5 | H5 | 111.5° | 110.8° |
| C8 | C7 | O1 | 119.7° | 121.7° |
| C8 | C7 | N2 | 116.3° | 116.6° |
| C4 | C5 | C6 | 99.8° | 104.2° |
| C5 | C4 | C3 | 99.0° | 104.2° |
| C5 | C4 | H3 | 112.0° | 110.5° |
| C5 | C4 | H4 | 112.0° | 110.6° |
| C4 | C5 | H5 | 111.0° | 110.3° |
| C5 | C6 | N2 | 108.4° | 113.6° |
| C5 | C6 | C2 | 103.1° | 103.6° |
| C6 | C5 | H5 | 110.8° | 109.4° |
| C5 | C6 | H6 | 110.9° | 110.0° |
| C4 | C3 | N | 115.4° | 110.1° |
| C4 | C3 | O2 | 109.8° | 112.0° |
| C4 | C3 | C2 | 106.8° | 106.4° |
| C3 | C4 | H3 | 112.0° | 110.5° |
| C3 | C4 | H4 | 112.0° | 110.4° |
| C | N | C3 | 121.9° | 125.3° |
| C | N | C1 | 124.3° | 125.4° |
| N | C | H9 | 109.5° | 109.4° |
| N | C | H10 | 109.5° | 109.5° |
| N | C | H11 | 109.4° | 109.5° |
| O1 | C7 | N2 | 123.9° | 121.7° |
| C7 | N2 | C6 | 122.6° | 124.0° |
| C7 | N2 | H13 | 118.7° | 118.0° |
| N2 | C6 | C2 | 110.6° | 107.6° |
| N2 | C6 | H6 | 112.1° | 110.0° |
| C6 | N2 | H13 | 118.7° | 118.0° |
| C6 | C2 | C3 | 105.1° | 107.2° |
| C6 | C2 | N1 | 108.4° | 109.1° |
| C6 | C2 | H1 | 111.8° | 112.0° |
| C2 | C6 | H6 | 111.3° | 112.0° |
| C3 | N | C1 | 113.8° | 109.3° |
| N | C3 | O2 | 107.2° | 112.1° |
| N | C3 | C2 | 102.2° | 103.7° |
| N | C1 | O | 126.0° | 123.0° |
| N | C1 | N1 | 109.0° | 113.9° |
| O2 | C3 | C2 | 115.4° | 112.1° |
| C3 | O2 | H2 | 109.5° | 114.0° |
| C3 | C2 | N1 | 106.2° | 103.7° |
| C3 | C2 | H1 | 112.0° | 112.2° |
| O | C1 | N1 | 124.9° | 123.1° |
| C1 | N1 | C2 | 108.6° | 109.4° |
| C1 | N1 | H12 | 125.7° | 125.3° |
| N1 | C2 | H1 | 112.9° | 112.1° |
| C2 | N1 | H12 | 125.7° | 125.3° |
| H3 | C4 | H4 | 109.5° | 110.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C11 | C10 | N3 | 178.1° | 177.7° |
| BR | C11 | C10 | C9 | 178.1° | 179.7° |
| BR | C11 | N3 | C8 | 178.3° | 179.1° |
| BR | C11 | N3 | C5 | 2.5° | 1.3° |
| BR | C11 | C10 | H8 | 1.9° | 2.6° |
| C11 | C10 | C9 | H8 | 180.0° | 177.7° |
| C11 | C10 | C9 | C8 | 0.1° | 1.8° |
| C10 | C11 | N3 | C8 | 0.1° | 1.5° |
| C10 | C11 | N3 | C5 | 175.7° | 179.0° |
| C11 | C10 | C9 | H7 | 179.9° | 178.3° |
| C9 | C10 | C11 | N3 | 0.0° | 2.0° |
| C10 | C9 | C8 | H7 | 180.0° | 179.9° |
| C10 | C9 | C8 | N3 | 0.2° | 1.0° |
| C10 | C9 | C8 | C7 | 178.0° | 179.4° |
| C11 | N3 | C8 | C9 | 0.2° | 0.3° |
| C11 | N3 | C8 | C5 | 176.2° | 179.6° |
| C11 | N3 | C8 | C7 | 178.2° | 179.4° |
| C11 | N3 | C5 | C4 | 102.8° | 90.8° |
| C11 | N3 | C5 | C6 | 147.0° | 153.9° |
| C11 | N3 | C5 | H5 | 26.1° | 31.8° |
| N3 | C11 | C10 | H8 | 180.0° | 179.7° |
| C9 | C8 | N3 | C7 | 178.0° | 179.7° |
| C9 | C8 | N3 | C5 | 176.0° | 179.9° |
| C9 | C8 | C7 | O1 | 7.7° | 12.8° |
| C9 | C8 | C7 | N2 | 168.4° | 167.4° |
| C8 | C9 | C10 | H8 | 179.9° | 179.5° |
| C8 | N3 | C5 | C4 | 82.0° | 89.7° |
| C8 | N3 | C5 | C6 | 28.2° | 25.6° |
| N3 | C8 | C7 | O1 | 174.7° | 167.5° |
| N3 | C8 | C7 | N2 | 9.1° | 12.2° |
| C8 | N3 | C5 | H5 | 149.2° | 147.7° |
| N3 | C8 | C9 | H7 | 179.8° | 179.1° |
| C5 | N3 | C8 | C7 | 2.0° | 0.2° |
| N3 | C5 | C4 | C6 | 114.0° | 119.7° |
| N3 | C5 | C4 | H5 | 129.1° | 122.9° |
| N3 | C5 | C6 | H5 | 121.4° | 122.9° |
| N3 | C5 | C4 | C3 | 163.4° | 156.7° |
| N3 | C5 | C6 | N2 | 48.9° | 39.1° |
| N3 | C5 | C6 | C2 | 166.3° | 155.5° |
| N3 | C5 | C4 | H3 | 45.2° | 84.6° |
| N3 | C5 | C4 | H4 | 78.3° | 38.0° |
| N3 | C5 | C6 | H6 | 74.6° | 84.6° |
| C8 | C7 | O1 | N2 | 175.8° | 179.7° |
| C8 | C7 | N2 | C6 | 19.0° | 4.5° |
| C7 | C8 | C9 | H7 | 2.0° | 0.5° |
| C8 | C7 | N2 | H13 | 161.0° | 175.4° |
| C4 | C5 | C6 | H5 | 117.1° | 118.0° |
| C5 | C4 | C3 | H3 | 118.3° | 118.7° |
| C5 | C4 | C3 | H4 | 118.3° | 118.8° |
| C4 | C5 | C6 | N2 | 72.6° | 80.1° |
| C4 | C5 | C6 | C2 | 44.7° | 36.3° |
| C5 | C4 | C3 | N | 75.3° | 88.6° |
| C5 | C4 | C3 | O2 | 163.4° | 146.0° |
| C5 | C4 | C3 | C2 | 37.5° | 23.1° |
| C5 | C4 | H3 | H4 | 124.9° | 122.7° |
| C4 | C5 | C6 | H6 | 163.9° | 156.2° |
| C6 | C5 | C4 | C3 | 49.5° | 37.0° |
| C5 | C6 | N2 | C7 | 49.9° | 30.6° |
| C5 | C6 | N2 | C2 | 112.4° | 114.0° |
| C5 | C6 | N2 | H6 | 122.8° | 123.8° |
| C5 | C6 | C2 | H6 | 119.0° | 118.5° |
| C5 | C6 | C2 | C3 | 21.4° | 21.9° |
| C5 | C6 | C2 | N1 | 91.8° | 89.8° |
| C5 | C6 | C2 | H1 | 143.2° | 145.5° |
| C6 | C5 | C4 | H3 | 68.8° | 155.7° |
| C6 | C5 | C4 | H4 | 167.8° | 81.7° |
| C5 | C6 | N2 | H13 | 130.1° | 149.3° |
| C4 | C3 | N | C | 62.9° | 66.5° |
| C4 | C3 | C2 | C6 | 10.1° | 0.6° |
| C4 | C3 | N | O2 | 122.7° | 125.3° |
| C4 | C3 | N | C2 | 115.5° | 113.5° |
| C4 | C3 | N | C1 | 120.0° | 113.5° |
| C4 | C3 | O2 | C2 | 120.8° | 119.5° |
| C4 | C3 | C2 | N1 | 124.8° | 116.0° |
| C4 | C3 | C2 | H1 | 111.5° | 122.8° |
| C4 | C3 | O2 | H2 | 180.0° | 60.4° |
| C3 | C4 | H3 | H4 | 124.9° | 122.5° |
| C3 | C4 | C5 | H5 | 67.4° | 80.4° |
| C | N | C3 | C1 | 177.1° | 180.0° |
| C | N | C3 | O2 | 59.8° | 58.9° |
| C | N | C3 | C2 | 178.4° | 180.0° |
| C | N | C1 | O | 5.8° | 0.1° |
| C | N | C1 | N1 | 178.8° | 179.8° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| N | C | H9 | H11 | 120.0° | 120.0° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| O1 | C7 | N2 | C6 | 156.9° | 175.7° |
| O1 | C7 | N2 | H13 | 23.0° | 4.4° |
| C7 | N2 | C6 | H13 | 180.0° | 179.9° |
| C7 | N2 | C6 | C2 | 162.3° | 144.6° |
| C7 | N2 | C6 | H6 | 72.9° | 93.2° |
| N2 | C6 | C2 | H6 | 125.3° | 121.0° |
| N2 | C6 | C2 | C3 | 94.3° | 98.6° |
| N2 | C6 | C2 | N1 | 152.4° | 149.7° |
| N2 | C6 | C2 | H1 | 27.5° | 25.0° |
| N2 | C6 | C5 | H5 | 170.3° | 162.0° |
| C6 | C2 | C3 | N | 111.5° | 115.5° |
| C6 | C2 | C3 | O2 | 132.5° | 123.4° |
| C6 | C2 | C3 | N1 | 114.7° | 115.4° |
| C6 | C2 | C3 | H1 | 121.6° | 123.4° |
| C6 | C2 | N1 | C1 | 111.5° | 114.3° |
| C6 | C2 | N1 | H1 | 124.3° | 124.7° |
| C2 | C6 | C5 | H5 | 72.4° | 81.6° |
| C6 | C2 | N1 | H12 | 68.5° | 65.8° |
| C2 | C6 | N2 | H13 | 17.8° | 35.3° |
| N | C3 | O2 | C2 | 113.1° | 116.2° |
| C3 | N | C1 | O | 171.3° | 180.0° |
| C3 | N | C1 | N1 | 4.1° | 0.2° |
| N | C3 | C2 | N1 | 3.2° | 0.1° |
| N | C3 | C2 | H1 | 126.9° | 121.1° |
| N | C3 | O2 | H2 | 53.9° | 63.8° |
| N | C3 | C4 | H3 | 166.4° | 30.1° |
| N | C3 | C4 | H4 | 43.0° | 152.6° |
| C3 | N | C | H9 | 180.0° | 90.0° |
| C3 | N | C | H10 | 60.0° | 150.0° |
| C3 | N | C | H11 | 60.0° | 30.0° |
| C1 | N | C3 | O2 | 117.3° | 121.1° |
| C1 | N | C3 | C2 | 4.5° | 0.1° |
| N | C1 | O | N1 | 174.7° | 179.7° |
| N | C1 | N1 | C2 | 1.7° | 0.3° |
| C1 | N | C | H9 | 3.2° | 90.0° |
| C1 | N | C | H10 | 116.8° | 30.0° |
| C1 | N | C | H11 | 123.2° | 150.0° |
| N | C1 | N1 | H12 | 178.3° | 179.8° |
| O2 | C3 | C2 | N1 | 112.8° | 121.3° |
| O2 | C3 | C2 | H1 | 10.9° | 0.1° |
| O2 | C3 | C4 | H3 | 45.1° | 95.3° |
| O2 | C3 | C4 | H4 | 78.3° | 27.2° |
| C3 | C2 | N1 | C1 | 1.1° | 0.3° |
| C3 | C2 | N1 | H1 | 123.2° | 121.3° |
| C2 | C3 | O2 | H2 | 59.2° | 180.0° |
| C2 | C3 | C4 | H3 | 80.7° | 141.8° |
| C2 | C3 | C4 | H4 | 155.8° | 95.7° |
| C3 | C2 | C6 | H6 | 140.4° | 140.4° |
| C3 | C2 | N1 | H12 | 178.9° | 179.8° |
| O | C1 | N1 | C2 | 173.8° | 179.9° |
| O | C1 | N1 | H12 | 6.2° | 0.0° |
| C1 | N1 | C2 | H12 | 180.0° | 179.9° |
| C1 | N1 | C2 | H1 | 124.2° | 121.0° |
| N1 | C2 | C6 | H6 | 27.2° | 28.8° |
| H1 | C2 | C6 | H6 | 97.8° | 96.0° |
| H1 | C2 | N1 | H12 | 55.8° | 58.9° |
| H3 | C4 | C5 | H5 | 174.3° | 38.3° |
| H4 | C4 | C5 | H5 | 50.9° | 161.0° |
| H5 | C5 | C6 | H6 | 46.8° | 38.3° |
| H6 | C6 | N2 | H13 | 107.1° | 86.9° |
| H7 | C9 | C10 | H8 | 0.1° | 0.6° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
