4DX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C7 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C7 | O8 | sing | 1.43Å | 1.40Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | 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 | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 106.7° | 109.5° |
| C1 | C2 | C7 | 106.4° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | H2 | 114.5° | 109.5° |
| C3 | C2 | C7 | 113.0° | 109.5° |
| C2 | C3 | C4 | 115.2° | 109.5° |
| C3 | C2 | H2 | 108.1° | 109.5° |
| C2 | C3 | H3 | 107.6° | 109.5° |
| C2 | C3 | H3A | 107.6° | 109.5° |
| C2 | C7 | C6 | 117.4° | 109.5° |
| C2 | C7 | O8 | 112.1° | 109.5° |
| C7 | C2 | H2 | 108.3° | 109.5° |
| C2 | C7 | H7 | 104.4° | 109.5° |
| C3 | C4 | C5 | 116.0° | 109.5° |
| C4 | C3 | H3 | 107.6° | 109.5° |
| C4 | C3 | H3A | 107.6° | 109.4° |
| C3 | C4 | H4 | 107.3° | 109.5° |
| C3 | C4 | H4A | 107.3° | 109.4° |
| C4 | C5 | C6 | 109.9° | 109.4° |
| C5 | C4 | H4 | 107.4° | 109.5° |
| C5 | C4 | H4A | 107.3° | 109.5° |
| C4 | C5 | H5 | 109.3° | 109.5° |
| C4 | C5 | H5A | 109.3° | 109.5° |
| C5 | C6 | C7 | 117.6° | 109.5° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C6 | C5 | H5A | 109.3° | 109.5° |
| C5 | C6 | H6 | 106.8° | 109.5° |
| C5 | C6 | H6A | 106.9° | 109.5° |
| C6 | C7 | O8 | 116.5° | 109.5° |
| C7 | C6 | H6 | 106.9° | 109.4° |
| C7 | C6 | H6A | 106.8° | 109.5° |
| C6 | C7 | H7 | 98.2° | 109.4° |
| O8 | C7 | H7 | 105.6° | 109.5° |
| C7 | O8 | HO8 | 109.5° | 114.0° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H3 | C3 | H3A | 111.2° | 109.5° |
| H4 | C4 | H4A | 111.5° | 109.4° |
| H5 | C5 | H5A | 109.6° | 109.5° |
| H6 | C6 | H6A | 111.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 116.6° | 119.9° |
| C1 | C2 | C3 | H2 | 123.5° | 120.0° |
| C1 | C2 | C7 | H2 | 123.5° | 120.0° |
| C1 | C2 | C3 | C4 | 113.2° | 179.9° |
| C1 | C2 | C7 | C6 | 75.8° | 180.0° |
| C1 | C2 | C7 | O8 | 145.4° | 60.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.1° |
| C1 | C2 | C3 | H3 | 126.8° | 60.0° |
| C1 | C2 | C3 | H3A | 6.8° | 60.0° |
| C1 | C2 | C7 | H7 | 31.6° | 60.0° |
| C3 | C2 | C7 | H2 | 119.7° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 44.6° | 60.0° |
| C3 | C2 | C7 | C6 | 41.0° | 60.0° |
| C3 | C2 | C7 | O8 | 97.9° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H1A | 60.0° | 180.0° |
| C3 | C2 | C1 | H1B | 60.0° | 59.9° |
| C2 | C3 | H3 | H3A | 117.7° | 120.0° |
| C2 | C3 | C4 | H4 | 75.4° | 60.0° |
| C2 | C3 | C4 | H4A | 164.6° | 180.0° |
| C3 | C2 | C7 | H7 | 148.3° | 60.0° |
| C7 | C2 | C3 | C4 | 3.4° | 60.0° |
| C2 | C7 | C6 | C5 | 32.1° | 60.0° |
| C2 | C7 | C6 | O8 | 137.0° | 120.0° |
| C2 | C7 | C6 | H7 | 110.9° | 120.0° |
| C2 | C7 | O8 | H7 | 113.0° | 120.1° |
| C7 | C2 | C1 | H1 | 59.1° | 180.0° |
| C7 | C2 | C1 | H1A | 60.9° | 60.0° |
| C7 | C2 | C1 | H1B | 179.1° | 60.1° |
| C7 | C2 | C3 | H3 | 116.7° | 180.0° |
| C7 | C2 | C3 | H3A | 123.4° | 60.0° |
| C2 | C7 | C6 | H6 | 152.1° | 60.0° |
| C2 | C7 | C6 | H6A | 87.9° | 180.0° |
| C2 | C7 | O8 | HO8 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 120.0° | 120.1° |
| C3 | C4 | C5 | H4A | 120.0° | 120.0° |
| C3 | C4 | C5 | C6 | 52.9° | 60.0° |
| C4 | C3 | C2 | H2 | 123.2° | 60.0° |
| C4 | C3 | H3 | H3A | 117.7° | 120.0° |
| C3 | C4 | H4 | H4A | 117.3° | 119.9° |
| C3 | C4 | C5 | H5 | 172.9° | 180.0° |
| C3 | C4 | C5 | H5A | 67.1° | 60.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 120.0° | 120.0° |
| C4 | C5 | C6 | C7 | 14.2° | 60.0° |
| C5 | C4 | C3 | H3 | 164.6° | 180.0° |
| C5 | C4 | C3 | H3A | 75.4° | 60.0° |
| C5 | C4 | H4 | H4A | 117.3° | 120.0° |
| C4 | C5 | H5 | H5A | 119.8° | 120.0° |
| C4 | C5 | C6 | H6 | 105.8° | 60.0° |
| C4 | C5 | C6 | H6A | 134.2° | 180.0° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 120.0° | 120.0° |
| C5 | C6 | C7 | O8 | 105.0° | 180.0° |
| C6 | C5 | C4 | H4 | 67.1° | 60.0° |
| C6 | C5 | C4 | H4A | 172.9° | 180.0° |
| C6 | C5 | H5 | H5A | 119.8° | 120.0° |
| C5 | C6 | H6 | H6A | 116.6° | 120.0° |
| C5 | C6 | C7 | H7 | 143.0° | 60.0° |
| C6 | C7 | O8 | H7 | 107.8° | 119.9° |
| C6 | C7 | C2 | H2 | 160.7° | 60.0° |
| C7 | C6 | C5 | H5 | 134.2° | 180.0° |
| C7 | C6 | C5 | H5A | 105.8° | 60.0° |
| C7 | C6 | H6 | H6A | 116.6° | 120.0° |
| C6 | C7 | O8 | HO8 | 40.8° | 59.9° |
| O8 | C7 | C2 | H2 | 21.8° | 60.0° |
| O8 | C7 | C6 | H6 | 15.1° | 60.0° |
| O8 | C7 | C6 | H6A | 135.0° | 60.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 60.5° | 60.0° |
| H1A | C1 | C2 | H2 | 179.5° | 60.0° |
| H1B | C1 | C2 | H2 | 59.5° | 180.0° |
| H2 | C2 | C3 | H3 | 3.2° | 60.0° |
| H2 | C2 | C3 | H3A | 116.8° | 180.0° |
| H2 | C2 | C7 | H7 | 91.9° | NaN° |
| H3 | C3 | C4 | H4 | 44.6° | 60.0° |
| H3 | C3 | C4 | H4A | 75.4° | 60.0° |
| H3A | C3 | C4 | H4 | 164.5° | 180.0° |
| H3A | C3 | C4 | H4A | 44.6° | 60.0° |
| H4 | C4 | C5 | H5 | 52.9° | 59.9° |
| H4 | C4 | C5 | H5A | 172.9° | 179.9° |
| H4A | C4 | C5 | H5 | 67.1° | 60.0° |
| H4A | C4 | C5 | H5A | 52.9° | 60.0° |
| H5 | C5 | C6 | H6 | 14.2° | 60.0° |
| H5 | C5 | C6 | H6A | 105.8° | 60.0° |
| H5A | C5 | C6 | H6 | 134.2° | 180.0° |
| H5A | C5 | C6 | H6A | 14.2° | 60.0° |
| H6 | C6 | C7 | H7 | 97.0° | 180.0° |
| H6A | C6 | C7 | H7 | 23.0° | 60.0° |
| H7 | C7 | O8 | HO8 | 67.0° | 60.0° |
