QTE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C1 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 112.8° | 109.4° |
| C | C1 | C6 | 111.0° | 109.4° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C | C1 | H4 | 107.9° | 109.5° |
| C1 | C2 | C3 | 112.6° | 109.4° |
| C2 | C1 | C6 | 109.2° | 109.5° |
| C2 | C1 | H4 | 107.8° | 109.5° |
| C1 | C2 | H5 | 108.7° | 109.5° |
| C1 | C2 | H6 | 108.7° | 109.5° |
| C2 | C3 | C4 | 112.1° | 109.5° |
| C3 | C2 | H5 | 108.7° | 109.5° |
| C3 | C2 | H6 | 108.7° | 109.5° |
| C2 | C3 | H7 | 108.8° | 109.5° |
| C2 | C3 | H8 | 108.8° | 109.5° |
| C1 | C6 | C5 | 112.0° | 109.4° |
| C6 | C1 | H4 | 108.1° | 109.5° |
| C1 | C6 | H13 | 108.8° | 109.5° |
| C1 | C6 | H14 | 108.8° | 109.5° |
| C6 | C5 | C4 | 111.3° | 109.5° |
| C6 | C5 | H11 | 109.0° | 109.5° |
| C6 | C5 | H12 | 109.0° | 109.5° |
| C5 | C6 | H13 | 108.8° | 109.5° |
| C5 | C6 | H14 | 108.8° | 109.5° |
| C3 | C4 | C5 | 111.8° | 109.4° |
| C4 | C3 | H7 | 108.8° | 109.5° |
| C4 | C3 | H8 | 108.8° | 109.5° |
| C3 | C4 | H9 | 108.9° | 109.5° |
| C3 | C4 | H10 | 108.9° | 109.4° |
| C5 | C4 | H9 | 108.9° | 109.5° |
| C5 | C4 | H10 | 108.9° | 109.4° |
| C4 | C5 | H11 | 109.0° | 109.5° |
| C4 | C5 | H12 | 109.0° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H9 | C4 | H10 | 109.5° | 109.5° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 123.8° | 119.9° |
| C | C1 | C2 | H4 | 119.0° | 120.0° |
| C | C1 | C2 | C3 | 178.2° | 180.0° |
| C | C1 | C6 | H4 | 118.1° | 120.0° |
| C | C1 | C6 | C5 | 177.4° | 180.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | C2 | H5 | 61.3° | 60.0° |
| C | C1 | C2 | H6 | 57.8° | 60.0° |
| C | C1 | C6 | H13 | 62.2° | 60.0° |
| C | C1 | C6 | H14 | 57.0° | 60.0° |
| C1 | C2 | C3 | H5 | 120.5° | 120.0° |
| C1 | C2 | C3 | H6 | 120.5° | 120.0° |
| C2 | C1 | C6 | H4 | 117.0° | 120.1° |
| C2 | C1 | C6 | C5 | 57.7° | 60.1° |
| C1 | C2 | C3 | C4 | 51.7° | 60.0° |
| C2 | C1 | C | H1 | 180.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C2 | C1 | C | H3 | 60.0° | 180.0° |
| C1 | C2 | H5 | H6 | 118.6° | 120.1° |
| C1 | C2 | C3 | H7 | 68.7° | 60.0° |
| C1 | C2 | C3 | H8 | 172.1° | 180.0° |
| C2 | C1 | C6 | H13 | 62.7° | 59.9° |
| C2 | C1 | C6 | H14 | 178.1° | 180.0° |
| C3 | C2 | C1 | C6 | 54.4° | 60.1° |
| C2 | C3 | C4 | H7 | 120.4° | 120.0° |
| C2 | C3 | C4 | H8 | 120.4° | 120.0° |
| C2 | C3 | C4 | C5 | 50.8° | 60.0° |
| C3 | C2 | C1 | H4 | 62.8° | 60.0° |
| C3 | C2 | H5 | H6 | 118.5° | 120.0° |
| C2 | C3 | H7 | H8 | 118.8° | 120.0° |
| C2 | C3 | C4 | H9 | 171.1° | 180.0° |
| C2 | C3 | C4 | H10 | 69.6° | 59.9° |
| C1 | C6 | C5 | H13 | 120.4° | 120.0° |
| C1 | C6 | C5 | H14 | 120.4° | 120.0° |
| C1 | C6 | C5 | C4 | 58.5° | 60.0° |
| C6 | C1 | C | H1 | 57.2° | 60.0° |
| C6 | C1 | C | H2 | 62.9° | 180.0° |
| C6 | C1 | C | H3 | 177.1° | 60.0° |
| C6 | C1 | C2 | H5 | 174.9° | 180.0° |
| C6 | C1 | C2 | H6 | 66.1° | 59.9° |
| C1 | C6 | C5 | H11 | 178.7° | 60.0° |
| C1 | C6 | C5 | H12 | 61.8° | 180.0° |
| C1 | C6 | H13 | H14 | 118.8° | 120.0° |
| C6 | C5 | C4 | C3 | 53.9° | 60.0° |
| C6 | C5 | C4 | H11 | 120.3° | 120.0° |
| C6 | C5 | C4 | H12 | 120.3° | 120.0° |
| C5 | C6 | C1 | H4 | 59.2° | 60.0° |
| C6 | C5 | C4 | H9 | 174.2° | 180.0° |
| C6 | C5 | C4 | H10 | 66.5° | 59.9° |
| C6 | C5 | H11 | H12 | 119.1° | 120.0° |
| C5 | C6 | H13 | H14 | 118.8° | 120.0° |
| C3 | C4 | C5 | H9 | 120.3° | 120.0° |
| C3 | C4 | C5 | H10 | 120.4° | 119.9° |
| C4 | C3 | C2 | H5 | 172.2° | 180.0° |
| C4 | C3 | C2 | H6 | 68.8° | 60.0° |
| C4 | C3 | H7 | H8 | 118.8° | 120.0° |
| C3 | C4 | H9 | H10 | 119.0° | 120.0° |
| C3 | C4 | C5 | H11 | 174.2° | 60.0° |
| C3 | C4 | C5 | H12 | 66.4° | 180.0° |
| C5 | C4 | C3 | H7 | 69.6° | 60.0° |
| C5 | C4 | C3 | H8 | 171.1° | 180.0° |
| C5 | C4 | H9 | H10 | 118.9° | 120.0° |
| C4 | C5 | H11 | H12 | 119.2° | 120.0° |
| C4 | C5 | C6 | H13 | 61.9° | 60.0° |
| C4 | C5 | C6 | H14 | 178.9° | 180.0° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H1 | C | C1 | H4 | 61.1° | 180.0° |
| H2 | C | C1 | H4 | 178.9° | 60.0° |
| H3 | C | C1 | H4 | 58.9° | 60.0° |
| H4 | C1 | C2 | H5 | 57.7° | 60.0° |
| H4 | C1 | C2 | H6 | 176.8° | NaN° |
| H4 | C1 | C6 | H13 | 179.6° | NaN° |
| H4 | C1 | C6 | H14 | 61.2° | 60.0° |
| H5 | C2 | C3 | H7 | 51.8° | 60.0° |
| H5 | C2 | C3 | H8 | 67.4° | 60.0° |
| H6 | C2 | C3 | H7 | 170.8° | 180.0° |
| H6 | C2 | C3 | H8 | 51.6° | 60.0° |
| H7 | C3 | C4 | H9 | 50.7° | 60.0° |
| H7 | C3 | C4 | H10 | 170.0° | 180.0° |
| H8 | C3 | C4 | H9 | 68.5° | 60.0° |
| H8 | C3 | C4 | H10 | 50.8° | 60.0° |
| H9 | C4 | C5 | H11 | 65.5° | 60.0° |
| H9 | C4 | C5 | H12 | 54.0° | 60.0° |
| H10 | C4 | C5 | H11 | 53.8° | 180.0° |
| H10 | C4 | C5 | H12 | 173.3° | 60.0° |
| H11 | C5 | C6 | H13 | 58.4° | 180.0° |
| H11 | C5 | C6 | H14 | 60.9° | 60.0° |
| H12 | C5 | C6 | H13 | 177.8° | 60.0° |
| H12 | C5 | C6 | H14 | 58.6° | 60.0° |
