TBY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C10 | SN1 | sing | 2.15Å | 2.14Å | |
| SN1 | C2 | sing | 2.15Å | 2.14Å | |
| SN1 | C6 | sing | 2.15Å | 2.15Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 109.7° | 109.5° |
| C11 | C10 | SN1 | 112.2° | 109.5° |
| C10 | C11 | H11 | 109.4° | 109.4° |
| C10 | C11 | H11A | 109.3° | 109.4° |
| C11 | C10 | H10 | 108.5° | 109.5° |
| C11 | C10 | H10A | 107.9° | 109.5° |
| C11 | C12 | C13 | 111.3° | 109.5° |
| C12 | C11 | H11 | 109.4° | 109.5° |
| C12 | C11 | H11A | 109.3° | 109.5° |
| C11 | C12 | H12 | 108.9° | 109.5° |
| C11 | C12 | H12A | 108.5° | 109.5° |
| C10 | SN1 | C2 | 107.7° | 120.0° |
| C10 | SN1 | C6 | 97.0° | 120.0° |
| SN1 | C10 | H10 | 108.5° | 109.5° |
| SN1 | C10 | H10A | 107.9° | 109.5° |
| C2 | SN1 | C6 | 126.8° | 120.0° |
| SN1 | C2 | C3 | 108.5° | 109.4° |
| SN1 | C2 | H2 | 109.8° | 109.4° |
| SN1 | C2 | H2A | 110.0° | 109.4° |
| SN1 | C6 | C7 | 110.0° | 109.5° |
| SN1 | C6 | H6 | 109.3° | 109.5° |
| SN1 | C6 | H6A | 109.1° | 109.5° |
| C2 | C3 | C4 | 108.8° | 109.5° |
| C3 | C2 | H2 | 109.8° | 109.5° |
| C3 | C2 | H2A | 110.0° | 109.5° |
| C2 | C3 | H3 | 109.7° | 109.5° |
| C2 | C3 | H3A | 109.8° | 109.5° |
| C3 | C4 | C5 | 110.2° | 109.5° |
| C4 | C3 | H3 | 109.7° | 109.5° |
| C4 | C3 | H3A | 109.8° | 109.5° |
| C3 | C4 | H4 | 109.2° | 109.5° |
| C3 | C4 | H4A | 109.1° | 109.5° |
| C5 | C4 | H4 | 109.2° | 109.5° |
| C5 | C4 | H4A | 109.1° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H5A | 109.4° | 109.5° |
| C4 | C5 | H5B | 109.5° | 109.4° |
| C6 | C7 | C8 | 111.5° | 109.4° |
| C7 | C6 | H6 | 109.3° | 109.5° |
| C7 | C6 | H6A | 109.2° | 109.5° |
| C6 | C7 | H7 | 108.8° | 109.5° |
| C6 | C7 | H7A | 108.3° | 109.5° |
| C7 | C8 | C9 | 107.9° | 109.4° |
| C8 | C7 | H7 | 108.8° | 109.5° |
| C8 | C7 | H7A | 108.3° | 109.5° |
| C7 | C8 | H8 | 110.0° | 109.5° |
| C7 | C8 | H8A | 110.3° | 109.5° |
| C9 | C8 | H8 | 110.0° | 109.5° |
| C9 | C8 | H8A | 110.3° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.4° |
| C8 | C9 | H9A | 109.5° | 109.5° |
| C8 | C9 | H9B | 109.4° | 109.5° |
| C13 | C12 | H12 | 108.9° | 109.5° |
| C13 | C12 | H12A | 108.4° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.5° | 109.5° |
| C12 | C13 | H13B | 109.4° | 109.5° |
| H11 | C11 | H11A | 109.7° | 109.5° |
| H10 | C10 | H10A | 111.7° | 109.4° |
| H2 | C2 | H2A | 108.7° | 109.5° |
| H3 | C3 | H3A | 109.0° | 109.4° |
| H4 | C4 | H4A | 110.0° | 109.4° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| H5 | C5 | H5B | 109.4° | 109.4° |
| H5A | C5 | H5B | 109.5° | 109.4° |
| H6 | C6 | H6A | 109.9° | 109.5° |
| H7 | C7 | H7A | 111.1° | 109.5° |
| H8 | C8 | H8A | 108.3° | 109.4° |
| H9 | C9 | H9A | 109.4° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H12 | C12 | H12A | 110.9° | 109.4° |
| H13 | C13 | H13A | 109.4° | 109.4° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 119.9° | 120.0° |
| C11 | C10 | SN1 | H10 | 120.0° | 120.0° |
| C11 | C10 | SN1 | H10A | 118.8° | 120.0° |
| C11 | C10 | SN1 | C2 | 90.8° | 180.0° |
| C11 | C10 | SN1 | C6 | 41.5° | 0.0° |
| C10 | C11 | C12 | C13 | 176.4° | 180.0° |
| C10 | C11 | H11 | H11A | 119.9° | 120.0° |
| C11 | C10 | H10 | H10A | 118.9° | 120.0° |
| C10 | C11 | C12 | H12 | 63.6° | 60.0° |
| C10 | C11 | C12 | H12A | 57.2° | 60.0° |
| C12 | C11 | C10 | SN1 | 173.2° | 180.0° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 119.2° | 120.0° |
| C12 | C11 | H11 | H11A | 119.9° | 120.0° |
| C12 | C11 | C10 | H10 | 53.3° | 60.0° |
| C12 | C11 | C10 | H10A | 67.9° | 60.0° |
| C11 | C12 | H12 | H12A | 119.3° | 120.0° |
| C11 | C12 | C13 | H13 | 119.0° | 60.0° |
| C11 | C12 | C13 | H13A | 121.1° | 60.0° |
| C11 | C12 | C13 | H13B | 1.0° | 180.0° |
| C10 | SN1 | C2 | C6 | 113.5° | 180.0° |
| C10 | SN1 | C2 | C3 | 17.3° | 180.0° |
| C10 | SN1 | C6 | C7 | 149.5° | 180.0° |
| SN1 | C10 | C11 | H11 | 53.3° | 60.0° |
| SN1 | C10 | C11 | H11A | 66.9° | 60.0° |
| SN1 | C10 | H10 | H10A | 118.9° | 120.0° |
| C10 | SN1 | C2 | H2 | 137.3° | 60.0° |
| C10 | SN1 | C2 | H2A | 103.1° | 60.0° |
| C10 | SN1 | C6 | H6 | 90.5° | 60.0° |
| C10 | SN1 | C6 | H6A | 29.7° | 60.0° |
| SN1 | C2 | C3 | H2 | 120.0° | 120.0° |
| SN1 | C2 | C3 | H2A | 120.4° | 120.0° |
| SN1 | C2 | C3 | C4 | 80.3° | 180.0° |
| C2 | SN1 | C6 | C7 | 92.2° | 0.0° |
| C2 | SN1 | C10 | H10 | 149.2° | 60.0° |
| C2 | SN1 | C10 | H10A | 28.0° | 60.0° |
| SN1 | C2 | H2 | H2A | 120.4° | 120.0° |
| SN1 | C2 | C3 | H3 | 159.7° | 60.0° |
| SN1 | C2 | C3 | H3A | 40.0° | 60.0° |
| C2 | SN1 | C6 | H6 | 27.8° | 120.0° |
| C2 | SN1 | C6 | H6A | 148.0° | 120.0° |
| C6 | SN1 | C2 | C3 | 96.3° | 0.0° |
| SN1 | C6 | C7 | H6 | 120.0° | 120.0° |
| SN1 | C6 | C7 | H6A | 119.7° | 120.0° |
| SN1 | C6 | C7 | C8 | 126.2° | 180.0° |
| C6 | SN1 | C10 | H10 | 78.5° | 120.0° |
| C6 | SN1 | C10 | H10A | 160.3° | 120.0° |
| C6 | SN1 | C2 | H2 | 23.8° | 120.0° |
| C6 | SN1 | C2 | H2A | 143.4° | 120.0° |
| SN1 | C6 | H6 | H6A | 119.7° | 120.0° |
| SN1 | C6 | C7 | H7 | 6.2° | 60.0° |
| SN1 | C6 | C7 | H7A | 114.6° | 60.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 120.3° | 120.0° |
| C2 | C3 | C4 | C5 | 174.4° | 180.0° |
| C3 | C2 | H2 | H2A | 120.4° | 120.1° |
| C2 | C3 | H3 | H3A | 120.3° | 120.1° |
| C2 | C3 | C4 | H4 | 54.4° | 60.0° |
| C2 | C3 | C4 | H4A | 65.9° | 60.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 119.7° | 120.0° |
| C4 | C3 | C2 | H2 | 39.7° | 60.0° |
| C4 | C3 | C2 | H2A | 159.3° | 60.0° |
| C4 | C3 | H3 | H3A | 120.3° | 119.9° |
| C3 | C4 | H4 | H4A | 119.7° | 119.9° |
| C3 | C4 | C5 | H5 | 44.7° | 60.0° |
| C3 | C4 | C5 | H5A | 75.3° | 60.0° |
| C3 | C4 | C5 | H5B | 164.7° | 180.0° |
| C5 | C4 | C3 | H3 | 65.6° | 60.0° |
| C5 | C4 | C3 | H3A | 54.1° | 60.0° |
| C5 | C4 | H4 | H4A | 119.7° | 120.1° |
| C4 | C5 | H5 | H5A | 120.0° | 120.1° |
| C4 | C5 | H5 | H5B | 120.0° | 120.0° |
| C4 | C5 | H5A | H5B | 120.0° | 120.0° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 119.1° | 120.0° |
| C6 | C7 | C8 | C9 | 130.6° | 180.0° |
| C7 | C6 | H6 | H6A | 119.8° | 120.0° |
| C6 | C7 | H7 | H7A | 119.1° | 120.0° |
| C6 | C7 | C8 | H8 | 109.4° | 60.0° |
| C6 | C7 | C8 | H8A | 10.0° | 60.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 120.6° | 120.0° |
| C8 | C7 | C6 | H6 | 113.8° | 60.0° |
| C8 | C7 | C6 | H6A | 6.5° | 60.0° |
| C8 | C7 | H7 | H7A | 119.2° | 120.0° |
| C7 | C8 | H8 | H8A | 120.6° | 120.1° |
| C7 | C8 | C9 | H9 | 107.3° | 180.0° |
| C7 | C8 | C9 | H9A | 12.6° | 60.0° |
| C7 | C8 | C9 | H9B | 132.6° | 60.0° |
| C9 | C8 | C7 | H7 | 10.6° | 60.0° |
| C9 | C8 | C7 | H7A | 110.3° | 60.0° |
| C9 | C8 | H8 | H8A | 120.6° | 120.0° |
| C8 | C9 | H9 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9B | 120.0° | 120.0° |
| C8 | C9 | H9A | H9B | 120.0° | 120.0° |
| C13 | C12 | C11 | H11 | 56.4° | 60.0° |
| C13 | C12 | C11 | H11A | 63.7° | 60.0° |
| C13 | C12 | H12 | H12A | 119.2° | 120.0° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 120.0° | 120.0° |
| H11 | C11 | C10 | H10 | 66.7° | 60.0° |
| H11 | C11 | C10 | H10A | 172.1° | 180.0° |
| H11 | C11 | C12 | H12 | 176.4° | 180.0° |
| H11 | C11 | C12 | H12A | 62.8° | 60.0° |
| H11A | C11 | C10 | H10 | 173.1° | 180.0° |
| H11A | C11 | C10 | H10A | 52.0° | 60.0° |
| H11A | C11 | C12 | H12 | 56.3° | 60.0° |
| H11A | C11 | C12 | H12A | 177.1° | 180.0° |
| H2 | C2 | C3 | H3 | 80.3° | 180.0° |
| H2 | C2 | C3 | H3A | 160.0° | 60.0° |
| H2A | C2 | C3 | H3 | 39.3° | 60.0° |
| H2A | C2 | C3 | H3A | 80.4° | 180.0° |
| H3 | C3 | C4 | H4 | 174.4° | 180.0° |
| H3 | C3 | C4 | H4A | 54.1° | 60.1° |
| H3A | C3 | C4 | H4 | 65.9° | 60.1° |
| H3A | C3 | C4 | H4A | 173.8° | 180.0° |
| H4 | C4 | C5 | H5 | 164.7° | 180.0° |
| H4 | C4 | C5 | H5A | 44.7° | 60.0° |
| H4 | C4 | C5 | H5B | 75.3° | 60.0° |
| H4A | C4 | C5 | H5 | 75.0° | 60.0° |
| H4A | C4 | C5 | H5A | 165.0° | 180.0° |
| H4A | C4 | C5 | H5B | 45.0° | 60.0° |
| H5 | C5 | H5A | H5B | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 126.2° | 180.0° |
| H6 | C6 | C7 | H7A | 5.4° | 60.0° |
| H6A | C6 | C7 | H7 | 113.5° | 60.0° |
| H6A | C6 | C7 | H7A | 125.6° | 180.0° |
| H7 | C7 | C8 | H8 | 130.6° | 180.0° |
| H7 | C7 | C8 | H8A | 110.0° | 60.0° |
| H7A | C7 | C8 | H8 | 9.7° | 60.0° |
| H7A | C7 | C8 | H8A | 129.1° | 180.0° |
| H8 | C8 | C9 | H9 | 132.7° | 60.0° |
| H8 | C8 | C9 | H9A | 107.4° | 180.0° |
| H8 | C8 | C9 | H9B | 12.6° | 60.0° |
| H8A | C8 | C9 | H9 | 13.3° | 60.0° |
| H8A | C8 | C9 | H9A | 133.2° | 60.0° |
| H8A | C8 | C9 | H9B | 106.8° | 180.0° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 1.1° | 180.0° |
| H12 | C12 | C13 | H13A | 118.9° | 60.0° |
| H12 | C12 | C13 | H13B | 121.1° | 60.0° |
| H12A | C12 | C13 | H13 | 121.8° | 60.0° |
| H12A | C12 | C13 | H13A | 1.9° | 180.0° |
| H12A | C12 | C13 | H13B | 118.2° | 60.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
