QLT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | SN1 | sing | 2.14Å | 2.15Å | |
| C02 | C01 | sing | 1.51Å | 1.49Å | |
| C07 | C06 | sing | 1.51Å | 1.55Å | |
| SN1 | C06 | sing | 2.14Å | 2.10Å | |
| SN1 | C04 | sing | 2.14Å | 2.10Å | |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| C01 | H1 | sing | 0.97Å | 1.10Å | |
| C01 | H2 | sing | 0.97Å | 1.10Å | |
| C01 | H3 | sing | 0.97Å | 1.10Å | |
| C02 | H4 | sing | 0.95Å | 1.10Å | |
| C02 | H5 | sing | 0.94Å | 1.10Å | |
| C04 | H6 | sing | 0.94Å | 1.10Å | |
| C04 | H7 | sing | 0.95Å | 1.10Å | |
| C05 | H8 | sing | 0.97Å | 1.10Å | |
| C05 | H9 | sing | 0.97Å | 1.10Å | |
| C05 | H10 | sing | 0.97Å | 1.10Å | |
| C06 | H11 | sing | 0.94Å | 1.10Å | |
| C06 | H12 | sing | 0.94Å | 1.10Å | |
| C07 | H13 | sing | 0.97Å | 1.10Å | |
| C07 | H14 | sing | 0.97Å | 1.10Å | |
| C07 | H15 | sing | 0.97Å | 1.10Å | |
| BR1 | SN1 | sing | 2.51Å | 24.74Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SN1 | C02 | C01 | 97.5° | 109.2° |
| C02 | SN1 | C06 | 100.6° | 108.5° |
| C02 | SN1 | C04 | 96.6° | 110.0° |
| SN1 | C02 | H4 | 112.4° | 109.0° |
| SN1 | C02 | H5 | 112.4° | 110.0° |
| C02 | SN1 | BR1 | 74.1° | 109.6° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C01 | C02 | H4 | 112.4° | 109.5° |
| C01 | C02 | H5 | 112.4° | 109.6° |
| C07 | C06 | SN1 | 114.1° | 109.2° |
| C07 | C06 | H11 | 108.3° | 109.5° |
| C07 | C06 | H12 | 108.3° | 109.6° |
| C06 | C07 | H13 | 109.5° | 109.4° |
| C06 | C07 | H14 | 109.4° | 109.4° |
| C06 | C07 | H15 | 109.5° | 109.4° |
| C06 | SN1 | C04 | 126.4° | 109.6° |
| SN1 | C06 | H11 | 108.3° | 109.3° |
| SN1 | C06 | H12 | 108.3° | 109.7° |
| C06 | SN1 | BR1 | 83.8° | 109.6° |
| SN1 | C04 | C05 | 113.9° | 109.6° |
| SN1 | C04 | H6 | 108.4° | 109.5° |
| SN1 | C04 | H7 | 108.3° | 109.4° |
| C04 | SN1 | BR1 | 149.8° | 109.6° |
| C05 | C04 | H6 | 108.4° | 109.5° |
| C05 | C04 | H7 | 108.4° | 109.4° |
| C04 | C05 | H8 | 109.5° | 109.4° |
| C04 | C05 | H9 | 109.5° | 109.4° |
| C04 | C05 | H10 | 109.5° | 109.4° |
| H1 | C01 | H2 | 109.4° | 109.6° |
| H1 | C01 | H3 | 109.5° | 109.6° |
| H2 | C01 | H3 | 109.5° | 109.6° |
| H4 | C02 | H5 | 109.4° | 109.6° |
| H6 | C04 | H7 | 109.4° | 109.5° |
| H8 | C05 | H9 | 109.4° | 109.5° |
| H8 | C05 | H10 | 109.5° | 109.5° |
| H9 | C05 | H10 | 109.5° | 109.5° |
| H11 | C06 | H12 | 109.5° | 109.5° |
| H13 | C07 | H14 | 109.5° | 109.6° |
| H13 | C07 | H15 | 109.4° | 109.5° |
| H14 | C07 | H15 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SN1 | C02 | C01 | H4 | 118.0° | 119.2° |
| SN1 | C02 | C01 | H5 | 118.0° | 120.5° |
| C02 | SN1 | C06 | C07 | 3.7° | 61.4° |
| C02 | SN1 | C06 | C04 | 106.5° | 120.1° |
| C02 | SN1 | C06 | BR1 | 72.5° | 119.6° |
| C02 | SN1 | C04 | BR1 | 69.5° | 120.5° |
| C02 | SN1 | C04 | C05 | 99.7° | 64.8° |
| SN1 | C02 | C01 | H1 | 180.0° | 56.4° |
| SN1 | C02 | C01 | H2 | 60.0° | 176.4° |
| SN1 | C02 | C01 | H3 | 60.0° | 63.6° |
| SN1 | C02 | H4 | H5 | 125.6° | 120.4° |
| C02 | SN1 | C04 | H6 | 139.6° | 175.1° |
| C02 | SN1 | C04 | H7 | 21.0° | 55.1° |
| C02 | SN1 | C06 | H11 | 117.0° | 58.3° |
| C02 | SN1 | C06 | H12 | 124.4° | 178.5° |
| C01 | C02 | SN1 | C06 | 69.6° | 59.0° |
| C01 | C02 | SN1 | C04 | 59.3° | 60.9° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 119.8° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | H4 | H5 | 125.6° | 120.3° |
| C01 | C02 | SN1 | BR1 | 150.0° | 178.6° |
| C07 | C06 | SN1 | H11 | 120.7° | 119.7° |
| C07 | C06 | SN1 | H12 | 120.7° | 120.1° |
| C07 | C06 | SN1 | C04 | 110.1° | 178.5° |
| C07 | C06 | H11 | H12 | 117.9° | 120.2° |
| C06 | C07 | H13 | H14 | 120.0° | 119.9° |
| C06 | C07 | H13 | H15 | 120.0° | 119.9° |
| C06 | C07 | H14 | H15 | 120.0° | 119.9° |
| C07 | C06 | SN1 | BR1 | 68.8° | 58.2° |
| C06 | SN1 | C04 | BR1 | 177.9° | 120.3° |
| C06 | SN1 | C04 | C05 | 8.7° | 176.0° |
| C06 | SN1 | C02 | H4 | 172.4° | 60.5° |
| C06 | SN1 | C02 | H5 | 48.4° | 179.4° |
| C06 | SN1 | C04 | H6 | 112.0° | 55.9° |
| C06 | SN1 | C04 | H7 | 129.3° | 64.0° |
| SN1 | C06 | H11 | H12 | 117.9° | 120.3° |
| SN1 | C06 | C07 | H13 | 180.0° | 61.3° |
| SN1 | C06 | C07 | H14 | 60.0° | 58.7° |
| SN1 | C06 | C07 | H15 | 60.0° | 178.8° |
| SN1 | C04 | C05 | H6 | 120.7° | 120.1° |
| SN1 | C04 | C05 | H7 | 120.7° | 119.9° |
| C04 | SN1 | C02 | H4 | 58.7° | 179.6° |
| C04 | SN1 | C02 | H5 | 177.4° | 59.5° |
| SN1 | C04 | H6 | H7 | 118.0° | 119.9° |
| SN1 | C04 | C05 | H8 | 180.0° | 60.5° |
| SN1 | C04 | C05 | H9 | 60.0° | 179.5° |
| SN1 | C04 | C05 | H10 | 60.0° | 59.5° |
| C04 | SN1 | C06 | H11 | 10.5° | 61.8° |
| C04 | SN1 | C06 | H12 | 129.1° | 58.4° |
| C05 | C04 | H6 | H7 | 118.0° | 120.0° |
| C04 | C05 | H8 | H9 | 120.0° | 119.9° |
| C04 | C05 | H8 | H10 | 120.0° | 119.9° |
| C04 | C05 | H9 | H10 | 120.0° | 119.9° |
| C05 | C04 | SN1 | BR1 | 169.3° | 55.7° |
| H1 | C01 | H2 | H3 | 120.0° | 120.3° |
| H1 | C01 | C02 | H4 | 62.0° | 62.8° |
| H1 | C01 | C02 | H5 | 62.0° | 177.0° |
| H2 | C01 | C02 | H4 | 178.0° | 57.2° |
| H2 | C01 | C02 | H5 | 58.0° | 63.0° |
| H3 | C01 | C02 | H4 | 58.0° | 177.2° |
| H3 | C01 | C02 | H5 | 178.0° | 57.0° |
| H4 | C02 | SN1 | BR1 | 92.0° | 59.1° |
| H5 | C02 | SN1 | BR1 | 32.0° | 61.0° |
| H6 | C04 | C05 | H8 | 59.4° | 59.6° |
| H6 | C04 | C05 | H9 | 179.3° | 60.4° |
| H6 | C04 | C05 | H10 | 60.7° | 179.6° |
| H6 | C04 | SN1 | BR1 | 70.1° | 64.4° |
| H7 | C04 | C05 | H8 | 59.3° | 179.6° |
| H7 | C04 | C05 | H9 | 60.7° | 59.6° |
| H7 | C04 | C05 | H10 | 179.3° | 60.4° |
| H7 | C04 | SN1 | BR1 | 48.6° | 175.7° |
| H8 | C05 | H9 | H10 | 120.0° | 120.1° |
| H11 | C06 | C07 | H13 | 59.3° | 179.0° |
| H11 | C06 | C07 | H14 | 60.7° | 60.9° |
| H11 | C06 | C07 | H15 | 179.3° | 59.1° |
| H11 | C06 | SN1 | BR1 | 170.5° | 177.9° |
| H12 | C06 | C07 | H13 | 59.3° | 58.9° |
| H12 | C06 | C07 | H14 | 179.4° | 178.9° |
| H12 | C06 | C07 | H15 | 60.7° | 61.0° |
| H12 | C06 | SN1 | BR1 | 51.9° | 61.9° |
| H13 | C07 | H14 | H15 | 120.0° | 120.2° |






