CAE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.56Å | 1.61Å | |
| C1 | C6 | sing | 1.56Å | 1.56Å | |
| C1 | C7 | sing | 1.57Å | 1.60Å | |
| C1 | C10 | sing | 1.53Å | 1.47Å | |
| C2 | C3 | sing | 1.54Å | 1.56Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.56Å | 1.58Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.56Å | 1.60Å | |
| C4 | C7 | sing | 1.57Å | 1.60Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.57Å | 1.56Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C7 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 104.2° | 104.5° |
| C2 | C1 | C7 | 96.5° | 100.6° |
| C2 | C1 | C10 | 114.1° | 115.9° |
| C1 | C2 | C3 | 106.6° | 104.7° |
| C1 | C2 | H21 | 111.1° | 110.4° |
| C1 | C2 | H22 | 110.5° | 110.4° |
| C6 | C1 | C7 | 97.7° | 101.5° |
| C6 | C1 | C10 | 122.1° | 115.9° |
| C1 | C6 | C5 | 107.3° | 103.7° |
| C1 | C6 | H61 | 110.7° | 111.2° |
| C1 | C6 | H62 | 110.2° | 110.6° |
| C7 | C1 | C10 | 118.1° | 116.2° |
| C1 | C7 | C4 | 100.8° | 96.1° |
| C1 | C7 | C8 | 114.0° | 112.0° |
| C1 | C7 | C9 | 117.0° | 112.1° |
| C1 | C10 | H101 | 109.5° | 109.5° |
| C1 | C10 | H102 | 109.5° | 109.5° |
| C1 | C10 | H103 | 109.5° | 109.5° |
| C3 | C2 | H21 | 111.1° | 110.4° |
| C3 | C2 | H22 | 110.5° | 110.4° |
| C2 | C3 | C4 | 106.4° | 104.7° |
| C2 | C3 | H31 | 111.2° | 110.4° |
| C2 | C3 | H32 | 110.5° | 110.4° |
| H21 | C2 | H22 | 107.2° | 110.5° |
| C4 | C3 | H31 | 111.1° | 110.4° |
| C4 | C3 | H32 | 110.5° | 110.4° |
| C3 | C4 | C5 | 104.7° | 104.5° |
| C3 | C4 | C7 | 97.6° | 100.6° |
| C3 | C4 | H4 | 115.9° | 116.0° |
| H31 | C3 | H32 | 107.2° | 110.4° |
| C5 | C4 | C7 | 97.0° | 100.6° |
| C5 | C4 | H4 | 116.3° | 115.9° |
| C4 | C5 | C6 | 106.1° | 104.8° |
| C4 | C5 | H51 | 111.4° | 110.4° |
| C4 | C5 | H52 | 110.6° | 110.4° |
| C7 | C4 | H4 | 122.0° | 116.9° |
| C4 | C7 | C8 | 115.2° | 112.0° |
| C4 | C7 | C9 | 112.6° | 112.0° |
| C6 | C5 | H51 | 111.3° | 110.5° |
| C6 | C5 | H52 | 110.6° | 110.1° |
| C5 | C6 | H61 | 110.7° | 110.4° |
| C5 | C6 | H62 | 110.2° | 110.4° |
| H51 | C5 | H52 | 106.9° | 110.5° |
| H61 | C6 | H62 | 107.8° | 110.5° |
| C8 | C7 | C9 | 98.1° | 111.7° |
| C7 | C8 | H81 | 109.5° | 109.5° |
| C7 | C8 | H82 | 109.5° | 109.5° |
| C7 | C8 | H83 | 109.5° | 109.5° |
| C7 | C9 | H91 | 109.5° | 109.5° |
| C7 | C9 | H92 | 109.5° | 109.5° |
| C7 | C9 | H93 | 109.5° | 109.5° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H81 | C8 | H83 | 109.4° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| H91 | C9 | H93 | 109.5° | 109.5° |
| H92 | C9 | H93 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H103 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 98.7° | 104.3° |
| C2 | C1 | C6 | C10 | 130.9° | 128.9° |
| C2 | C1 | C7 | C10 | 121.7° | 126.0° |
| C1 | C2 | C3 | H21 | 121.1° | 118.8° |
| C1 | C2 | C3 | H22 | 120.0° | 118.8° |
| C1 | C2 | H21 | H22 | 120.8° | 122.4° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H31 | 121.7° | 118.8° |
| C1 | C2 | C3 | H32 | 119.5° | 118.8° |
| C2 | C1 | C7 | C4 | 52.8° | 53.6° |
| C2 | C1 | C6 | C5 | 67.0° | 70.8° |
| C2 | C1 | C6 | H61 | 172.2° | 47.8° |
| C2 | C1 | C6 | H62 | 53.0° | 170.9° |
| C2 | C1 | C7 | C8 | 71.2° | 170.3° |
| C2 | C1 | C7 | C9 | 175.2° | 63.2° |
| C2 | C1 | C10 | H101 | 40.3° | 61.0° |
| C2 | C1 | C10 | H102 | 160.4° | 59.0° |
| C2 | C1 | C10 | H103 | 79.6° | 178.9° |
| C6 | C1 | C7 | C10 | 132.9° | 126.6° |
| C6 | C1 | C2 | C3 | 68.0° | 71.1° |
| C6 | C1 | C2 | H21 | 53.1° | 170.1° |
| C6 | C1 | C2 | H22 | 172.0° | 47.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.4° |
| C6 | C1 | C7 | C4 | 52.6° | 53.8° |
| C1 | C6 | C5 | H61 | 120.8° | 119.2° |
| C1 | C6 | C5 | H62 | 120.0° | 118.5° |
| C1 | C6 | C5 | H51 | 121.3° | 118.6° |
| C1 | C6 | C5 | H52 | 120.0° | 119.1° |
| C1 | C6 | H61 | H62 | 120.6° | 123.1° |
| C6 | C1 | C7 | C8 | 176.6° | 63.0° |
| C6 | C1 | C7 | C9 | 69.9° | 170.5° |
| C6 | C1 | C10 | H101 | 86.3° | 62.1° |
| C6 | C1 | C10 | H102 | 33.7° | 177.9° |
| C6 | C1 | C10 | H103 | 153.7° | 58.0° |
| C7 | C1 | C2 | C3 | 31.7° | 33.8° |
| C7 | C1 | C2 | H21 | 152.8° | 84.9° |
| C7 | C1 | C2 | H22 | 88.3° | 152.6° |
| C1 | C7 | C4 | C3 | 53.8° | 53.6° |
| C1 | C7 | C4 | C5 | 52.1° | 53.5° |
| C1 | C7 | C4 | C8 | 123.2° | 116.7° |
| C1 | C7 | C4 | C9 | 125.5° | 116.8° |
| C1 | C7 | C4 | H4 | 179.2° | 180.0° |
| C7 | C1 | C6 | C5 | 31.8° | 33.5° |
| C7 | C1 | C6 | H61 | 89.1° | 152.1° |
| C7 | C1 | C6 | H62 | 151.8° | 84.8° |
| C1 | C7 | C8 | C9 | 124.4° | 126.7° |
| C1 | C7 | C8 | H81 | 32.1° | 168.1° |
| C1 | C7 | C8 | H82 | 87.9° | 48.1° |
| C1 | C7 | C8 | H83 | 152.0° | 71.9° |
| C1 | C7 | C9 | H91 | 88.8° | 168.1° |
| C1 | C7 | C9 | H92 | 31.2° | 71.9° |
| C1 | C7 | C9 | H93 | 151.2° | 48.1° |
| C7 | C1 | C10 | H101 | 152.6° | 178.9° |
| C7 | C1 | C10 | H102 | 87.3° | 58.9° |
| C7 | C1 | C10 | H103 | 32.6° | 61.0° |
| C10 | C1 | C2 | C3 | 156.5° | 160.0° |
| C10 | C1 | C2 | H21 | 82.4° | 41.3° |
| C10 | C1 | C2 | H22 | 36.5° | 81.2° |
| C10 | C1 | C7 | C4 | 174.5° | 179.6° |
| C10 | C1 | C6 | C5 | 162.1° | 160.3° |
| C10 | C1 | C6 | H61 | 41.2° | 81.1° |
| C10 | C1 | C6 | H62 | 77.9° | 42.0° |
| C10 | C1 | C7 | C8 | 50.5° | 63.6° |
| C10 | C1 | C7 | C9 | 63.1° | 62.9° |
| C1 | C10 | H101 | H102 | 120.0° | 120.0° |
| C1 | C10 | H101 | H103 | 120.0° | 120.1° |
| C1 | C10 | H102 | H103 | 120.0° | 120.0° |
| C3 | C2 | H21 | H22 | 120.8° | 122.4° |
| C2 | C3 | C4 | H31 | 121.2° | 118.8° |
| C2 | C3 | C4 | H32 | 120.0° | 118.8° |
| C2 | C3 | H31 | H32 | 120.8° | 122.5° |
| C2 | C3 | C4 | C5 | 66.6° | 70.3° |
| C2 | C3 | C4 | C7 | 32.7° | 33.8° |
| C2 | C3 | C4 | H4 | 163.9° | 160.8° |
| H21 | C2 | C3 | C4 | 120.6° | 118.8° |
| H21 | C2 | C3 | H31 | 0.6° | 0.0° |
| H21 | C2 | C3 | H32 | 119.4° | 122.5° |
| H22 | C2 | C3 | C4 | 120.6° | 118.8° |
| H22 | C2 | C3 | H31 | 118.3° | 122.4° |
| H22 | C2 | C3 | H32 | 0.6° | 0.0° |
| C4 | C3 | H31 | H32 | 120.8° | 122.3° |
| C3 | C4 | C5 | C7 | 99.7° | 104.0° |
| C3 | C4 | C5 | H4 | 129.2° | 128.9° |
| C3 | C4 | C7 | H4 | 127.0° | 126.4° |
| C3 | C4 | C5 | C6 | 67.9° | 70.0° |
| C3 | C4 | C5 | H51 | 53.3° | 171.0° |
| C3 | C4 | C5 | H52 | 172.1° | 48.5° |
| C3 | C4 | C7 | C8 | 69.3° | 170.3° |
| C3 | C4 | C7 | C9 | 179.3° | 63.2° |
| H31 | C3 | C4 | C5 | 54.6° | 170.9° |
| H31 | C3 | C4 | C7 | 153.9° | 85.0° |
| H31 | C3 | C4 | H4 | 75.0° | 42.0° |
| H32 | C3 | C4 | C5 | 173.4° | 48.6° |
| H32 | C3 | C4 | C7 | 87.3° | 152.6° |
| H32 | C3 | C4 | H4 | 43.9° | 80.4° |
| C5 | C4 | C7 | H4 | 127.1° | 126.4° |
| C4 | C5 | C6 | H51 | 121.3° | 119.0° |
| C4 | C5 | C6 | H52 | 120.0° | 118.7° |
| C4 | C5 | H51 | H52 | 120.9° | 122.4° |
| C4 | C5 | C6 | H61 | 120.8° | 118.8° |
| C4 | C5 | C6 | H62 | 120.0° | 118.8° |
| C5 | C4 | C7 | C8 | 175.2° | 63.2° |
| C5 | C4 | C7 | C9 | 73.4° | 170.4° |
| C7 | C4 | C5 | C6 | 31.8° | 34.0° |
| C7 | C4 | C5 | H51 | 153.1° | 85.0° |
| C7 | C4 | C5 | H52 | 88.2° | 152.6° |
| C4 | C7 | C8 | C9 | 119.7° | 126.6° |
| C4 | C7 | C8 | H81 | 83.8° | 61.4° |
| C4 | C7 | C8 | H82 | 156.2° | 58.6° |
| C4 | C7 | C8 | H83 | 36.2° | 178.6° |
| C4 | C7 | C9 | H91 | 155.1° | 61.4° |
| C4 | C7 | C9 | H92 | 84.9° | 178.6° |
| C4 | C7 | C9 | H93 | 35.1° | 58.6° |
| H4 | C4 | C5 | C6 | 162.8° | 161.1° |
| H4 | C4 | C5 | H51 | 75.9° | 42.0° |
| H4 | C4 | C5 | H52 | 42.8° | 80.4° |
| H4 | C4 | C7 | C8 | 57.6° | 63.2° |
| H4 | C4 | C7 | C9 | 53.7° | 63.2° |
| C6 | C5 | H51 | H52 | 120.9° | 122.1° |
| C5 | C6 | H61 | H62 | 120.6° | 122.3° |
| H51 | C5 | C6 | H61 | 117.9° | 122.2° |
| H51 | C5 | C6 | H62 | 1.3° | 0.1° |
| H52 | C5 | C6 | H61 | 0.9° | 0.1° |
| H52 | C5 | C6 | H62 | 120.0° | 122.4° |
| C7 | C8 | H81 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H83 | 120.0° | 120.0° |
| C7 | C8 | H82 | H83 | 120.0° | 120.0° |
| C8 | C7 | C9 | H91 | 33.4° | 65.2° |
| C8 | C7 | C9 | H92 | 153.5° | 54.8° |
| C8 | C7 | C9 | H93 | 86.6° | 174.8° |
| C9 | C7 | C8 | H81 | 156.5° | 65.2° |
| C9 | C7 | C8 | H82 | 36.5° | 174.8° |
| C9 | C7 | C8 | H83 | 83.5° | 54.8° |
| C7 | C9 | H91 | H92 | 120.0° | 120.0° |
| C7 | C9 | H91 | H93 | 120.0° | 120.0° |
| C7 | C9 | H92 | H93 | 120.0° | 120.0° |
| H81 | C8 | H82 | H83 | 119.9° | 120.1° |
| H91 | C9 | H92 | H93 | 120.0° | 120.0° |
| H101 | C10 | H102 | H103 | 119.9° | 120.0° |
