85D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C10 | sing | 1.97Å | 1.94Å | |
| C10 | C2 | sing | 1.51Å | 1.39Å | |
| C7 | C1 | sing | 1.55Å | 1.52Å | |
| C7 | C5 | sing | 1.54Å | 1.52Å | |
| C2 | C1 | sing | 1.52Å | 1.38Å | |
| C2 | C3 | doub | 1.31Å | 1.39Å | |
| C1 | C6 | sing | 1.54Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.40Å | |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| C5 | C6 | sing | 1.54Å | 1.52Å | |
| C6 | C9 | sing | 1.53Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C10 | C2 | 109.5° | 109.5° |
| BR1 | C10 | H12 | 109.4° | 109.4° |
| BR1 | C10 | H13 | 109.4° | 109.5° |
| C10 | C2 | C1 | 120.8° | 121.3° |
| C10 | C2 | C3 | 120.8° | 121.3° |
| C2 | C10 | H12 | 109.5° | 109.5° |
| C2 | C10 | H13 | 109.5° | 109.5° |
| C1 | C7 | C5 | 87.1° | 85.3° |
| C7 | C1 | C2 | 107.5° | 108.6° |
| C7 | C1 | C6 | 86.1° | 85.5° |
| C1 | C7 | H4 | 114.7° | 113.9° |
| C1 | C7 | H5 | 114.7° | 113.9° |
| C7 | C1 | H15 | 116.0° | 116.3° |
| C7 | C5 | C4 | 108.8° | 112.8° |
| C7 | C5 | C6 | 86.0° | 85.7° |
| C7 | C5 | H3 | 116.4° | 115.7° |
| C5 | C7 | H4 | 114.7° | 113.9° |
| C5 | C7 | H5 | 114.7° | 113.9° |
| C1 | C2 | C3 | 118.4° | 117.4° |
| C2 | C1 | C6 | 107.5° | 111.2° |
| C2 | C1 | H15 | 118.8° | 114.8° |
| C2 | C3 | C4 | 119.6° | 119.6° |
| C2 | C3 | H14 | 120.2° | 120.2° |
| C1 | C6 | C5 | 87.5° | 85.5° |
| C1 | C6 | C9 | 112.7° | 113.9° |
| C1 | C6 | C8 | 113.3° | 114.0° |
| C6 | C1 | H15 | 116.1° | 116.8° |
| C3 | C4 | C5 | 109.9° | 109.7° |
| C3 | C4 | H1 | 109.3° | 109.4° |
| C3 | C4 | H2 | 109.4° | 109.4° |
| C4 | C3 | H14 | 120.2° | 120.2° |
| C4 | C5 | C6 | 108.8° | 110.8° |
| C5 | C4 | H1 | 109.4° | 109.4° |
| C5 | C4 | H2 | 109.3° | 109.4° |
| C4 | C5 | H3 | 116.3° | 113.8° |
| C5 | C6 | C9 | 112.7° | 113.8° |
| C5 | C6 | C8 | 113.3° | 113.9° |
| C6 | C5 | H3 | 116.5° | 115.0° |
| C9 | C6 | C8 | 114.5° | 113.0° |
| C6 | C9 | H9 | 109.5° | 109.4° |
| C6 | C9 | H10 | 109.4° | 109.5° |
| C6 | C9 | H11 | 109.5° | 109.5° |
| C6 | C8 | H6 | 109.5° | 109.4° |
| C6 | C8 | H7 | 109.4° | 109.5° |
| C6 | C8 | H8 | 109.4° | 109.4° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 113.2° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H8 | 109.4° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C10 | C2 | H12 | 120.0° | 120.0° |
| BR1 | C10 | C2 | H13 | 120.0° | 120.0° |
| BR1 | C10 | C2 | C1 | 73.2° | 85.0° |
| BR1 | C10 | C2 | C3 | 106.8° | 95.0° |
| BR1 | C10 | H12 | H13 | 119.9° | 120.0° |
| C10 | C2 | C1 | C7 | 134.2° | 131.9° |
| C10 | C2 | C1 | C3 | 180.0° | 180.0° |
| C10 | C2 | C1 | C6 | 134.4° | 135.8° |
| C10 | C2 | C3 | C4 | 180.0° | 179.6° |
| C2 | C10 | H12 | H13 | 120.0° | 120.0° |
| C10 | C2 | C3 | H14 | 0.1° | 0.3° |
| C10 | C2 | C1 | H15 | 0.1° | 0.3° |
| C1 | C7 | C5 | H4 | 116.0° | 114.1° |
| C1 | C7 | C5 | H5 | 116.0° | 114.0° |
| C7 | C1 | C2 | C6 | 91.4° | 92.4° |
| C7 | C1 | C2 | H15 | 134.2° | 132.2° |
| C7 | C1 | C2 | C3 | 45.9° | 48.1° |
| C7 | C1 | C6 | H15 | 117.1° | 117.3° |
| C1 | C7 | C5 | C4 | 81.5° | 79.5° |
| C1 | C7 | C5 | C6 | 27.0° | 31.3° |
| C7 | C1 | C6 | C9 | 86.4° | 82.9° |
| C7 | C1 | C6 | C8 | 141.5° | 145.5° |
| C1 | C7 | C5 | H3 | 144.7° | 147.0° |
| C1 | C7 | H4 | H5 | 130.7° | 132.1° |
| C5 | C7 | C1 | C2 | 80.1° | 79.5° |
| C7 | C5 | C4 | C3 | 46.2° | 43.6° |
| C7 | C5 | C4 | C6 | 92.2° | 94.2° |
| C7 | C5 | C4 | H3 | 133.8° | 134.4° |
| C7 | C5 | C6 | H3 | 117.6° | 116.4° |
| C7 | C5 | C6 | C9 | 86.5° | 82.7° |
| C7 | C5 | C6 | C8 | 141.4° | 145.8° |
| C7 | C5 | C4 | H1 | 73.8° | 163.7° |
| C7 | C5 | C4 | H2 | 166.3° | 76.4° |
| C5 | C7 | H4 | H5 | 130.6° | 132.2° |
| C5 | C7 | C1 | H15 | 144.2° | 149.1° |
| C2 | C1 | C6 | H15 | 135.8° | 134.5° |
| C1 | C2 | C3 | C4 | 0.1° | 0.4° |
| C2 | C1 | C6 | C5 | 80.0° | 77.0° |
| C2 | C1 | C6 | C9 | 166.4° | 168.9° |
| C2 | C1 | C6 | C8 | 34.4° | 37.3° |
| C2 | C1 | C7 | H4 | 163.9° | 34.6° |
| C2 | C1 | C7 | H5 | 35.8° | 166.4° |
| C1 | C2 | C10 | H12 | 166.8° | 155.0° |
| C1 | C2 | C10 | H13 | 46.8° | 35.0° |
| C1 | C2 | C3 | H14 | 179.9° | 179.7° |
| C3 | C2 | C1 | C6 | 45.6° | 44.2° |
| C2 | C3 | C4 | H14 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 3.2° |
| C2 | C3 | C4 | H1 | 120.0° | 116.9° |
| C2 | C3 | C4 | H2 | 120.1° | 123.2° |
| C3 | C2 | C10 | H12 | 13.2° | 25.0° |
| C3 | C2 | C10 | H13 | 133.2° | 145.0° |
| C3 | C2 | C1 | H15 | 179.9° | 179.7° |
| C1 | C6 | C5 | C4 | 81.4° | 81.3° |
| C1 | C6 | C5 | C9 | 113.6° | 114.1° |
| C1 | C6 | C5 | C8 | 114.3° | 114.3° |
| C1 | C6 | C9 | C8 | 131.4° | 132.2° |
| C1 | C6 | C5 | H3 | 144.7° | 147.9° |
| C6 | C1 | C7 | H4 | 88.9° | 145.5° |
| C6 | C1 | C7 | H5 | 143.0° | 82.7° |
| C1 | C6 | C8 | H6 | 180.0° | 36.0° |
| C1 | C6 | C8 | H7 | 60.0° | 84.1° |
| C1 | C6 | C8 | H8 | 60.0° | 155.9° |
| C1 | C6 | C9 | H9 | 180.0° | 155.8° |
| C1 | C6 | C9 | H10 | 60.0° | 84.2° |
| C1 | C6 | C9 | H11 | 60.0° | 35.8° |
| C3 | C4 | C5 | H1 | 120.1° | 120.1° |
| C3 | C4 | C5 | H2 | 120.1° | 120.0° |
| C3 | C4 | C5 | C6 | 45.9° | 50.6° |
| C3 | C4 | H1 | H2 | 119.8° | 119.8° |
| C3 | C4 | C5 | H3 | 180.0° | 178.0° |
| C4 | C5 | C6 | H3 | 133.9° | 130.8° |
| C4 | C5 | C6 | C9 | 165.0° | 164.6° |
| C4 | C5 | C6 | C8 | 32.9° | 33.0° |
| C5 | C4 | H1 | H2 | 119.8° | 119.9° |
| C4 | C5 | C7 | H4 | 162.5° | 34.6° |
| C4 | C5 | C7 | H5 | 34.4° | 166.5° |
| C5 | C4 | C3 | H14 | 179.9° | 176.9° |
| C5 | C6 | C9 | C8 | 131.5° | 132.0° |
| C6 | C5 | C4 | H1 | 166.0° | 69.5° |
| C6 | C5 | C4 | H2 | 74.1° | 170.6° |
| C6 | C5 | C7 | H4 | 89.0° | 145.4° |
| C6 | C5 | C7 | H5 | 143.0° | 82.8° |
| C5 | C6 | C8 | H6 | 82.3° | 60.0° |
| C5 | C6 | C8 | H7 | 37.7° | 180.0° |
| C5 | C6 | C8 | H8 | 157.7° | 60.0° |
| C5 | C6 | C9 | H9 | 82.9° | 60.0° |
| C5 | C6 | C9 | H10 | 157.1° | 180.0° |
| C5 | C6 | C9 | H11 | 37.1° | 60.0° |
| C5 | C6 | C1 | H15 | 144.2° | 148.5° |
| C9 | C6 | C5 | H3 | 31.1° | 33.8° |
| C9 | C6 | C8 | H6 | 48.9° | 168.0° |
| C9 | C6 | C8 | H7 | 168.9° | 48.0° |
| C9 | C6 | C8 | H8 | 71.1° | 72.0° |
| C6 | C9 | H9 | H10 | 120.0° | 120.0° |
| C6 | C9 | H9 | H11 | 120.0° | 120.0° |
| C6 | C9 | H10 | H11 | 120.0° | 120.0° |
| C9 | C6 | C1 | H15 | 30.6° | 34.4° |
| C8 | C6 | C5 | H3 | 101.0° | 97.8° |
| C6 | C8 | H6 | H7 | 120.0° | 120.0° |
| C6 | C8 | H6 | H8 | 120.0° | 119.9° |
| C6 | C8 | H7 | H8 | 120.0° | 120.0° |
| C8 | C6 | C9 | H9 | 48.6° | 72.0° |
| C8 | C6 | C9 | H10 | 71.4° | 48.0° |
| C8 | C6 | C9 | H11 | 168.6° | 167.9° |
| C8 | C6 | C1 | H15 | 101.4° | 97.3° |
| H1 | C4 | C5 | H3 | 60.0° | 61.9° |
| H1 | C4 | C3 | H14 | 60.0° | 63.1° |
| H2 | C4 | C5 | H3 | 59.9° | 58.0° |
| H2 | C4 | C3 | H14 | 59.9° | 56.8° |
| H3 | C5 | C7 | H4 | 28.7° | 98.9° |
| H3 | C5 | C7 | H5 | 99.3° | 32.9° |
| H4 | C7 | C1 | H15 | 28.2° | 96.8° |
| H5 | C7 | C1 | H15 | 99.9° | 35.0° |
| H6 | C8 | H7 | H8 | 120.0° | 120.0° |
| H9 | C9 | H10 | H11 | 120.0° | 120.1° |
