IS6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.55Å | 1.51Å | |
| C5 | C6 | sing | 1.54Å | 1.53Å | |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| O2 | C7 | doub | 1.21Å | 1.24Å | |
| C7 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C8 | sing | 1.47Å | 1.50Å | |
| C8 | C9 | sing | 1.47Å | 1.54Å | |
| C9 | C10 | trip | 1.17Å | 1.53Å | |
| C10 | BR1 | sing | 1.90Å | 2.00Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | N1 | 103.5° | 104.8° |
| C3 | C4 | C5 | 105.4° | 101.6° |
| C3 | C4 | H1 | 110.5° | 111.0° |
| C3 | C4 | H2 | 110.5° | 111.0° |
| C4 | C3 | H13 | 111.0° | 110.4° |
| C4 | C3 | H14 | 110.9° | 110.3° |
| C3 | N1 | C2 | 129.5° | 125.6° |
| C3 | N1 | C6 | 110.5° | 108.7° |
| N1 | C3 | H13 | 111.0° | 110.4° |
| N1 | C3 | H14 | 110.9° | 110.4° |
| C1 | C2 | N1 | 119.8° | 120.0° |
| C1 | C2 | O1 | 123.9° | 120.0° |
| C2 | C1 | H15 | 109.5° | 109.4° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C4 | C5 | C6 | 101.8° | 103.0° |
| C5 | C4 | H1 | 110.5° | 111.0° |
| C5 | C4 | H2 | 110.5° | 111.1° |
| C4 | C5 | H3 | 111.4° | 110.7° |
| C4 | C5 | H4 | 111.3° | 110.7° |
| C5 | C6 | N1 | 101.5° | 107.3° |
| C5 | C6 | C7 | 112.2° | 109.9° |
| C6 | C5 | H3 | 111.4° | 110.7° |
| C6 | C5 | H4 | 111.3° | 110.8° |
| C5 | C6 | H5 | 108.1° | 109.9° |
| C2 | N1 | C6 | 119.9° | 125.7° |
| N1 | C2 | O1 | 116.0° | 120.0° |
| N1 | C6 | C7 | 117.8° | 109.9° |
| N1 | C6 | H5 | 108.8° | 110.0° |
| C6 | C7 | O2 | 123.0° | 120.0° |
| C6 | C7 | N2 | 114.8° | 120.0° |
| C7 | C6 | H5 | 108.0° | 109.8° |
| O2 | C7 | N2 | 122.2° | 120.0° |
| C7 | N2 | C8 | 119.1° | 120.0° |
| C7 | N2 | H12 | 120.5° | 120.0° |
| N2 | C8 | C9 | 111.2° | 109.4° |
| N2 | C8 | H6 | 109.1° | 109.5° |
| N2 | C8 | H7 | 109.0° | 109.5° |
| C8 | N2 | H12 | 120.4° | 120.1° |
| C8 | C9 | C10 | 138.6° | 180.0° |
| C9 | C8 | H6 | 109.0° | 109.5° |
| C9 | C8 | H7 | 109.1° | 109.5° |
| C9 | C10 | BR1 | 168.9° | 180.0° |
| H1 | C4 | H2 | 109.5° | 110.9° |
| H3 | C5 | H4 | 109.5° | 110.8° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.4° | 110.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | N1 | H13 | 119.1° | 118.8° |
| C4 | C3 | N1 | H14 | 119.1° | 118.8° |
| C3 | C4 | C5 | H1 | 119.3° | 118.0° |
| C3 | C4 | C5 | H2 | 119.3° | 118.1° |
| C3 | C4 | C5 | C6 | 37.7° | 35.5° |
| C4 | C3 | N1 | C2 | 172.6° | 155.8° |
| C4 | C3 | N1 | C6 | 6.6° | 24.1° |
| C3 | C4 | H1 | H2 | 121.9° | 123.9° |
| C3 | C4 | C5 | H3 | 81.0° | 153.9° |
| C3 | C4 | C5 | H4 | 156.5° | 82.9° |
| C4 | C3 | H13 | H14 | 122.7° | 122.3° |
| C3 | N1 | C2 | C1 | 15.3° | 0.0° |
| N1 | C3 | C4 | C5 | 19.9° | 37.0° |
| C3 | N1 | C6 | C5 | 29.7° | 1.0° |
| C3 | N1 | C2 | C6 | 179.2° | 179.9° |
| C3 | N1 | C2 | O1 | 170.1° | 179.9° |
| C3 | N1 | C6 | C7 | 152.6° | 120.5° |
| N1 | C3 | C4 | H1 | 139.2° | 155.1° |
| N1 | C3 | C4 | H2 | 99.5° | 81.1° |
| C3 | N1 | C6 | H5 | 84.1° | 118.5° |
| N1 | C3 | H13 | H14 | 122.8° | 122.3° |
| C1 | C2 | N1 | O1 | 174.6° | 180.0° |
| C1 | C2 | N1 | C6 | 163.9° | 180.0° |
| C2 | C1 | H15 | H16 | 120.0° | 120.0° |
| C2 | C1 | H15 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C4 | C5 | C6 | H3 | 118.8° | 118.3° |
| C4 | C5 | C6 | H4 | 118.7° | 118.4° |
| C4 | C5 | C6 | N1 | 40.5° | 22.2° |
| C4 | C5 | C6 | C7 | 167.2° | 97.2° |
| C5 | C4 | H1 | H2 | 121.9° | 124.0° |
| C4 | C5 | H3 | H4 | 123.6° | 123.2° |
| C4 | C5 | C6 | H5 | 73.9° | 141.8° |
| C5 | C4 | C3 | H13 | 139.0° | 81.8° |
| C5 | C4 | C3 | H14 | 99.2° | 155.8° |
| C5 | C6 | N1 | C2 | 149.6° | 178.9° |
| C5 | C6 | N1 | C7 | 122.8° | 119.4° |
| C5 | C6 | N1 | H5 | 113.8° | 119.5° |
| C5 | C6 | C7 | H5 | 119.0° | 121.0° |
| C5 | C6 | C7 | O2 | 114.9° | 100.0° |
| C5 | C6 | C7 | N2 | 66.5° | 80.0° |
| C6 | C5 | C4 | H1 | 157.1° | 153.6° |
| C6 | C5 | C4 | H2 | 81.6° | 82.5° |
| C6 | C5 | H3 | H4 | 123.6° | 123.3° |
| C2 | N1 | C6 | C7 | 26.8° | 59.5° |
| C2 | N1 | C6 | H5 | 96.5° | 61.6° |
| C2 | N1 | C3 | H13 | 68.3° | 85.4° |
| C2 | N1 | C3 | H14 | 53.6° | 37.0° |
| N1 | C2 | C1 | H15 | 174.2° | 0.0° |
| N1 | C2 | C1 | H16 | 65.8° | 120.0° |
| N1 | C2 | C1 | H17 | 54.2° | 120.0° |
| C6 | N1 | C2 | O1 | 10.7° | 0.0° |
| N1 | C6 | C7 | H5 | 123.7° | 121.2° |
| N1 | C6 | C7 | O2 | 2.3° | 17.8° |
| N1 | C6 | C7 | N2 | 176.2° | 162.2° |
| N1 | C6 | C5 | H3 | 78.2° | 140.6° |
| N1 | C6 | C5 | H4 | 159.2° | 96.1° |
| C6 | N1 | C3 | H13 | 112.4° | 94.7° |
| C6 | N1 | C3 | H14 | 125.7° | 142.9° |
| O1 | C2 | C1 | H15 | 0.0° | 180.0° |
| O1 | C2 | C1 | H16 | 120.0° | 60.0° |
| O1 | C2 | C1 | H17 | 120.0° | 60.0° |
| C6 | C7 | O2 | N2 | 178.4° | 179.9° |
| C6 | C7 | N2 | C8 | 34.4° | 180.0° |
| C7 | C6 | C5 | H3 | 48.4° | 21.1° |
| C7 | C6 | C5 | H4 | 74.1° | 144.4° |
| C6 | C7 | N2 | H12 | 145.6° | 0.0° |
| O2 | C7 | N2 | C8 | 144.1° | 0.1° |
| O2 | C7 | C6 | H5 | 126.0° | 139.0° |
| O2 | C7 | N2 | H12 | 35.9° | 180.0° |
| C7 | N2 | C8 | H12 | 180.0° | 179.9° |
| C7 | N2 | C8 | C9 | 115.5° | 180.0° |
| N2 | C7 | C6 | H5 | 52.5° | 41.0° |
| C7 | N2 | C8 | H6 | 124.2° | 60.0° |
| C7 | N2 | C8 | H7 | 4.7° | 60.1° |
| N2 | C8 | C9 | H6 | 120.3° | 120.0° |
| N2 | C8 | C9 | H7 | 120.2° | 120.0° |
| N2 | C8 | C9 | C10 | 7.1° | 77.5° |
| N2 | C8 | H6 | H7 | 119.2° | 120.0° |
| C8 | C9 | C10 | BR1 | 13.2° | 170.5° |
| C9 | C8 | H6 | H7 | 119.2° | 120.0° |
| C9 | C8 | N2 | H12 | 64.4° | 0.0° |
| C10 | C9 | C8 | H6 | 127.4° | 162.5° |
| C10 | C9 | C8 | H7 | 113.1° | 42.5° |
| H1 | C4 | C5 | H3 | 38.3° | 88.1° |
| H1 | C4 | C5 | H4 | 84.2° | 35.1° |
| H1 | C4 | C3 | H13 | 101.7° | 36.3° |
| H1 | C4 | C3 | H14 | 20.2° | 86.1° |
| H2 | C4 | C5 | H3 | 159.6° | 35.8° |
| H2 | C4 | C5 | H4 | 37.1° | 159.0° |
| H2 | C4 | C3 | H13 | 19.6° | 160.1° |
| H2 | C4 | C3 | H14 | 141.5° | 37.7° |
| H3 | C5 | C6 | H5 | 167.4° | 99.9° |
| H4 | C5 | C6 | H5 | 44.9° | 23.4° |
| H6 | C8 | N2 | H12 | 55.8° | 120.0° |
| H7 | C8 | N2 | H12 | 175.3° | 120.0° |
| H15 | C1 | H16 | H17 | 120.0° | 120.0° |
