QLT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | SN1 | sing | 2.15Å | 2.15Å | |
C02 | C01 | sing | 1.53Å | 1.49Å | |
C07 | C06 | sing | 1.53Å | 1.55Å | |
SN1 | C06 | sing | 2.15Å | 2.10Å | |
SN1 | C04 | sing | 2.15Å | 2.10Å | |
C04 | C05 | sing | 1.53Å | 1.52Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.09Å | 1.10Å | |
C02 | H5 | sing | 1.09Å | 1.10Å | |
C04 | H6 | sing | 1.09Å | 1.10Å | |
C04 | H7 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.09Å | 1.10Å | |
C05 | H9 | sing | 1.09Å | 1.10Å | |
C05 | H10 | sing | 1.09Å | 1.10Å | |
C06 | H11 | sing | 1.09Å | 1.10Å | |
C06 | H12 | sing | 1.09Å | 1.10Å | |
C07 | H13 | sing | 1.09Å | 1.10Å | |
C07 | H14 | sing | 1.09Å | 1.10Å | |
C07 | H15 | sing | 1.09Å | 1.10Å | |
BR1 | SN1 | sing | 2.50Å | 24.74Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
SN1 | C02 | C01 | 97.5° | 109.5° |
C02 | SN1 | C06 | 100.6° | 109.5° |
C02 | SN1 | C04 | 96.6° | 109.5° |
SN1 | C02 | H4 | 112.4° | 109.5° |
SN1 | C02 | H5 | 112.4° | 109.5° |
C02 | SN1 | BR1 | 74.1° | 109.5° |
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° | 109.4° |
C01 | C02 | H5 | 112.4° | 109.4° |
C07 | C06 | SN1 | 114.1° | 109.5° |
C07 | C06 | H11 | 108.3° | 109.4° |
C07 | C06 | H12 | 108.3° | 109.5° |
C06 | C07 | H13 | 109.5° | 109.4° |
C06 | C07 | H14 | 109.4° | 109.5° |
C06 | C07 | H15 | 109.5° | 109.5° |
C06 | SN1 | C04 | 126.4° | 109.5° |
SN1 | C06 | H11 | 108.3° | 109.5° |
SN1 | C06 | H12 | 108.3° | 109.5° |
C06 | SN1 | BR1 | 83.8° | 109.5° |
SN1 | C04 | C05 | 113.9° | 109.5° |
SN1 | C04 | H6 | 108.4° | 109.5° |
SN1 | C04 | H7 | 108.3° | 109.5° |
C04 | SN1 | BR1 | 149.8° | 109.5° |
C05 | C04 | H6 | 108.4° | 109.4° |
C05 | C04 | H7 | 108.4° | 109.4° |
C04 | C05 | H8 | 109.5° | 109.5° |
C04 | C05 | H9 | 109.5° | 109.5° |
C04 | C05 | H10 | 109.5° | 109.5° |
H1 | C01 | H2 | 109.4° | 109.4° |
H1 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H3 | 109.5° | 109.5° |
H4 | C02 | H5 | 109.4° | 109.5° |
H6 | C04 | H7 | 109.4° | 109.5° |
H8 | C05 | H9 | 109.4° | 109.4° |
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° | 109.4° |
H13 | C07 | H15 | 109.4° | 109.4° |
H14 | C07 | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
SN1 | C02 | C01 | H4 | 118.0° | 120.0° |
SN1 | C02 | C01 | H5 | 118.0° | 120.0° |
C02 | SN1 | C06 | C07 | 3.7° | 60.0° |
C02 | SN1 | C06 | C04 | 106.5° | 120.0° |
C02 | SN1 | C06 | BR1 | 72.5° | 120.0° |
C02 | SN1 | C04 | BR1 | 69.5° | 120.0° |
C02 | SN1 | C04 | C05 | 99.7° | 60.0° |
SN1 | C02 | C01 | H1 | 180.0° | 60.0° |
SN1 | C02 | C01 | H2 | 60.0° | 60.0° |
SN1 | C02 | C01 | H3 | 60.0° | 180.0° |
SN1 | C02 | H4 | H5 | 125.6° | 120.1° |
C02 | SN1 | C04 | H6 | 139.6° | 60.0° |
C02 | SN1 | C04 | H7 | 21.0° | 180.0° |
C02 | SN1 | C06 | H11 | 117.0° | 180.0° |
C02 | SN1 | C06 | H12 | 124.4° | 60.0° |
C01 | C02 | SN1 | C06 | 69.6° | 60.0° |
C01 | C02 | SN1 | C04 | 59.3° | 60.0° |
C02 | C01 | H1 | H2 | 120.0° | 119.9° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | C02 | H4 | H5 | 125.6° | 120.0° |
C01 | C02 | SN1 | BR1 | 150.0° | 180.0° |
C07 | C06 | SN1 | H11 | 120.7° | 119.9° |
C07 | C06 | SN1 | H12 | 120.7° | 120.0° |
C07 | C06 | SN1 | C04 | 110.1° | 180.0° |
C07 | C06 | H11 | H12 | 117.9° | 120.0° |
C06 | C07 | H13 | H14 | 120.0° | 120.0° |
C06 | C07 | H13 | H15 | 120.0° | 120.0° |
C06 | C07 | H14 | H15 | 120.0° | 120.1° |
C07 | C06 | SN1 | BR1 | 68.8° | 60.0° |
C06 | SN1 | C04 | BR1 | 177.9° | 120.0° |
C06 | SN1 | C04 | C05 | 8.7° | 180.0° |
C06 | SN1 | C02 | H4 | 172.4° | 60.0° |
C06 | SN1 | C02 | H5 | 48.4° | 180.0° |
C06 | SN1 | C04 | H6 | 112.0° | 60.0° |
C06 | SN1 | C04 | H7 | 129.3° | 60.0° |
SN1 | C06 | H11 | H12 | 117.9° | 120.0° |
SN1 | C06 | C07 | H13 | 180.0° | 60.0° |
SN1 | C06 | C07 | H14 | 60.0° | 59.9° |
SN1 | C06 | C07 | H15 | 60.0° | 180.0° |
SN1 | C04 | C05 | H6 | 120.7° | 120.0° |
SN1 | C04 | C05 | H7 | 120.7° | 120.0° |
C04 | SN1 | C02 | H4 | 58.7° | 180.0° |
C04 | SN1 | C02 | H5 | 177.4° | 60.0° |
SN1 | C04 | H6 | H7 | 118.0° | 120.0° |
SN1 | C04 | C05 | H8 | 180.0° | 60.0° |
SN1 | C04 | C05 | H9 | 60.0° | 60.0° |
SN1 | C04 | C05 | H10 | 60.0° | 180.0° |
C04 | SN1 | C06 | H11 | 10.5° | 60.0° |
C04 | SN1 | C06 | H12 | 129.1° | 60.0° |
C05 | C04 | H6 | H7 | 118.0° | 120.0° |
C04 | C05 | H8 | H9 | 120.0° | 120.0° |
C04 | C05 | H8 | H10 | 120.0° | 120.1° |
C04 | C05 | H9 | H10 | 120.0° | 120.1° |
C05 | C04 | SN1 | BR1 | 169.3° | 60.0° |
H1 | C01 | H2 | H3 | 120.0° | 120.1° |
H1 | C01 | C02 | H4 | 62.0° | 60.0° |
H1 | C01 | C02 | H5 | 62.0° | 180.0° |
H2 | C01 | C02 | H4 | 178.0° | 180.0° |
H2 | C01 | C02 | H5 | 58.0° | 60.0° |
H3 | C01 | C02 | H4 | 58.0° | 60.0° |
H3 | C01 | C02 | H5 | 178.0° | 60.0° |
H4 | C02 | SN1 | BR1 | 92.0° | 60.0° |
H5 | C02 | SN1 | BR1 | 32.0° | 60.0° |
H6 | C04 | C05 | H8 | 59.4° | 180.0° |
H6 | C04 | C05 | H9 | 179.3° | 60.0° |
H6 | C04 | C05 | H10 | 60.7° | 60.0° |
H6 | C04 | SN1 | BR1 | 70.1° | 180.0° |
H7 | C04 | C05 | H8 | 59.3° | 60.0° |
H7 | C04 | C05 | H9 | 60.7° | 180.0° |
H7 | C04 | C05 | H10 | 179.3° | 60.0° |
H7 | C04 | SN1 | BR1 | 48.6° | 60.0° |
H8 | C05 | H9 | H10 | 120.0° | 120.0° |
H11 | C06 | C07 | H13 | 59.3° | 180.0° |
H11 | C06 | C07 | H14 | 60.7° | 60.0° |
H11 | C06 | C07 | H15 | 179.3° | 60.1° |
H11 | C06 | SN1 | BR1 | 170.5° | 60.0° |
H12 | C06 | C07 | H13 | 59.3° | 60.0° |
H12 | C06 | C07 | H14 | 179.4° | 180.0° |
H12 | C06 | C07 | H15 | 60.7° | 60.0° |
H12 | C06 | SN1 | BR1 | 51.9° | 180.0° |
H13 | C07 | H14 | H15 | 120.0° | 120.0° |