650
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C5 | C7 | doub | 1.31Å | 1.33Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.31Å | 1.34Å | |
| C1 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C7 | sing | 1.51Å | 1.34Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.8° | 119.9° |
| C | C1 | C9 | 119.9° | 120.0° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| C6 | C5 | C7 | 118.9° | 120.0° |
| C6 | C5 | C4 | 123.3° | 120.0° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H7 | 109.4° | 109.5° |
| C5 | C6 | H8 | 109.5° | 109.5° |
| C2 | C3 | C4 | 105.0° | 109.4° |
| C3 | C2 | C1 | 122.4° | 120.0° |
| C3 | C2 | H1 | 118.8° | 120.0° |
| C2 | C3 | H2 | 110.6° | 109.5° |
| C2 | C3 | H3 | 110.6° | 109.5° |
| C3 | C4 | C5 | 110.5° | 109.5° |
| C4 | C3 | H2 | 110.6° | 109.5° |
| C4 | C3 | H3 | 110.5° | 109.5° |
| C3 | C4 | H4 | 109.2° | 109.5° |
| C3 | C4 | H5 | 109.2° | 109.5° |
| C7 | C5 | C4 | 117.8° | 120.0° |
| C5 | C7 | C8 | 118.2° | 120.0° |
| C5 | C7 | H9 | 120.9° | 120.0° |
| C5 | C4 | H4 | 109.2° | 109.4° |
| C5 | C4 | H5 | 109.2° | 109.5° |
| C2 | C1 | C9 | 118.3° | 120.0° |
| C1 | C2 | H1 | 118.8° | 120.0° |
| C1 | C9 | H13 | 109.5° | 109.4° |
| C1 | C9 | H14 | 109.5° | 109.5° |
| C1 | C9 | H15 | 109.5° | 109.5° |
| C8 | C7 | H9 | 120.9° | 120.0° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| C7 | C8 | H12 | 109.5° | 109.4° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.4° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H6 | C6 | H8 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H10 | C8 | H11 | 109.4° | 109.5° |
| H10 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H13 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.4° | 109.5° |
| H16 | C | H17 | 109.5° | 109.4° |
| H16 | C | H18 | 109.4° | 109.5° |
| H17 | C | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 0.7° | 6.2° |
| C | C1 | C2 | C9 | 179.9° | 179.8° |
| C | C1 | C2 | H1 | 179.3° | 173.8° |
| C | C1 | C9 | H13 | 180.0° | 89.7° |
| C | C1 | C9 | H14 | 60.0° | 30.3° |
| C | C1 | C9 | H15 | 60.0° | 150.3° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H18 | 120.0° | 120.1° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C6 | C5 | C4 | C3 | 39.8° | 85.0° |
| C6 | C5 | C7 | C4 | 177.3° | 179.9° |
| C6 | C5 | C7 | C8 | 0.8° | 0.1° |
| C6 | C5 | C4 | H4 | 160.0° | 155.0° |
| C6 | C5 | C4 | H5 | 80.3° | 35.0° |
| C5 | C6 | H6 | H7 | 120.0° | 120.0° |
| C5 | C6 | H6 | H8 | 120.0° | 120.1° |
| C5 | C6 | H7 | H8 | 120.0° | 120.0° |
| C6 | C5 | C7 | H9 | 179.2° | 180.0° |
| C2 | C3 | C4 | H2 | 119.3° | 120.0° |
| C2 | C3 | C4 | H3 | 119.3° | 120.0° |
| C2 | C3 | C4 | C5 | 171.3° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C9 | 179.2° | 174.0° |
| C2 | C3 | H2 | H3 | 122.1° | 120.0° |
| C2 | C3 | C4 | H4 | 51.1° | 60.0° |
| C2 | C3 | C4 | H5 | 68.6° | 60.0° |
| C3 | C4 | C5 | C7 | 137.4° | 94.9° |
| C3 | C4 | C5 | H4 | 120.2° | 120.0° |
| C3 | C4 | C5 | H5 | 120.1° | 120.0° |
| C4 | C3 | C2 | C1 | 153.7° | 121.4° |
| C4 | C3 | C2 | H1 | 26.3° | 58.6° |
| C4 | C3 | H2 | H3 | 122.0° | 120.0° |
| C3 | C4 | H4 | H5 | 119.5° | 120.0° |
| C5 | C7 | C8 | H9 | 180.0° | 179.9° |
| C7 | C5 | C4 | H4 | 17.2° | 25.1° |
| C7 | C5 | C4 | H5 | 102.5° | 145.0° |
| C7 | C5 | C6 | H6 | 180.0° | 90.1° |
| C7 | C5 | C6 | H7 | 60.0° | 150.0° |
| C7 | C5 | C6 | H8 | 60.0° | 30.0° |
| C5 | C7 | C8 | H10 | 180.0° | 180.0° |
| C5 | C7 | C8 | H11 | 60.0° | 59.9° |
| C5 | C7 | C8 | H12 | 60.0° | 60.0° |
| C4 | C5 | C7 | C8 | 178.1° | 180.0° |
| C5 | C4 | C3 | H2 | 69.4° | 60.1° |
| C5 | C4 | C3 | H3 | 52.0° | 60.0° |
| C5 | C4 | H4 | H5 | 119.5° | 119.9° |
| C4 | C5 | C6 | H6 | 2.8° | 90.0° |
| C4 | C5 | C6 | H7 | 117.2° | 29.9° |
| C4 | C5 | C6 | H8 | 122.9° | 149.9° |
| C4 | C5 | C7 | H9 | 2.0° | 0.1° |
| C1 | C2 | C3 | H2 | 34.4° | 118.6° |
| C1 | C2 | C3 | H3 | 87.1° | 1.4° |
| C2 | C1 | C9 | H13 | 0.1° | 90.0° |
| C2 | C1 | C9 | H14 | 120.1° | 150.0° |
| C2 | C1 | C9 | H15 | 119.9° | 29.9° |
| C2 | C1 | C | H16 | 180.0° | 84.8° |
| C2 | C1 | C | H17 | 60.0° | 155.2° |
| C2 | C1 | C | H18 | 60.0° | 35.2° |
| C9 | C1 | C2 | H1 | 0.8° | 6.0° |
| C1 | C9 | H13 | H14 | 120.0° | 120.0° |
| C1 | C9 | H13 | H15 | 120.0° | 120.0° |
| C1 | C9 | H14 | H15 | 120.0° | 120.0° |
| C9 | C1 | C | H16 | 0.1° | 95.4° |
| C9 | C1 | C | H17 | 120.1° | 24.5° |
| C9 | C1 | C | H18 | 119.9° | 144.5° |
| C7 | C8 | H10 | H11 | 120.0° | 120.0° |
| C7 | C8 | H10 | H12 | 120.0° | 120.0° |
| C7 | C8 | H11 | H12 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 145.6° | 61.3° |
| H1 | C2 | C3 | H3 | 92.9° | 178.6° |
| H2 | C3 | C4 | H4 | 170.4° | 179.9° |
| H2 | C3 | C4 | H5 | 50.7° | 59.9° |
| H3 | C3 | C4 | H4 | 68.2° | 60.0° |
| H3 | C3 | C4 | H5 | 172.1° | 180.0° |
| H6 | C6 | H7 | H8 | 120.0° | 120.0° |
| H9 | C7 | C8 | H10 | 0.0° | 0.0° |
| H9 | C7 | C8 | H11 | 120.0° | 120.0° |
| H9 | C7 | C8 | H12 | 120.0° | 120.0° |
| H10 | C8 | H11 | H12 | 120.0° | 120.0° |
| H13 | C9 | H14 | H15 | 120.0° | 120.0° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
