CXP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | C7 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | O1 | sing | 1.34Å | 1.25Å | |
| C9 | O2 | doub | 1.21Å | 1.24Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 109.7° | 109.4° |
| C2 | C1 | C7 | 113.7° | 109.5° |
| C2 | C1 | H1 | 107.6° | 109.5° |
| C1 | C2 | C3 | 113.2° | 109.5° |
| C1 | C2 | H21 | 110.8° | 109.4° |
| C1 | C2 | H22 | 110.9° | 109.5° |
| C6 | C1 | C7 | 112.8° | 109.5° |
| C6 | C1 | H1 | 108.6° | 109.4° |
| C1 | C6 | C5 | 113.1° | 109.5° |
| C1 | C6 | H61 | 110.9° | 109.4° |
| C1 | C6 | H62 | 110.9° | 109.5° |
| C7 | C1 | H1 | 104.2° | 109.5° |
| C1 | C7 | C8 | 114.9° | 109.5° |
| C1 | C7 | H71 | 110.2° | 109.5° |
| C1 | C7 | H72 | 110.2° | 109.5° |
| C3 | C2 | H21 | 110.9° | 109.5° |
| C3 | C2 | H22 | 110.8° | 109.5° |
| C2 | C3 | C4 | 111.0° | 109.5° |
| C2 | C3 | H31 | 111.7° | 109.5° |
| C2 | C3 | H32 | 111.7° | 109.5° |
| H21 | C2 | H22 | 99.5° | 109.4° |
| C4 | C3 | H31 | 111.6° | 109.5° |
| C4 | C3 | H32 | 111.6° | 109.5° |
| C3 | C4 | C5 | 111.4° | 109.5° |
| C3 | C4 | H41 | 111.5° | 109.5° |
| C3 | C4 | H42 | 111.5° | 109.5° |
| H31 | C3 | H32 | 98.7° | 109.4° |
| C5 | C4 | H41 | 111.5° | 109.4° |
| C5 | C4 | H42 | 111.5° | 109.4° |
| C4 | C5 | C6 | 110.5° | 109.5° |
| C4 | C5 | H51 | 111.9° | 109.4° |
| C4 | C5 | H52 | 111.8° | 109.5° |
| H41 | C4 | H42 | 98.9° | 109.5° |
| C6 | C5 | H51 | 111.8° | 109.4° |
| C6 | C5 | H52 | 111.8° | 109.5° |
| C5 | C6 | H61 | 110.8° | 109.4° |
| C5 | C6 | H62 | 110.8° | 109.5° |
| H51 | C5 | H52 | 98.6° | 109.5° |
| H61 | C6 | H62 | 99.4° | 109.5° |
| C8 | C7 | H71 | 110.2° | 109.5° |
| C8 | C7 | H72 | 110.2° | 109.4° |
| C7 | C8 | C9 | 113.6° | 109.5° |
| C7 | C8 | H81 | 110.7° | 109.6° |
| C7 | C8 | H82 | 110.6° | 109.4° |
| H71 | C7 | H72 | 100.0° | 109.5° |
| C9 | C8 | H81 | 110.7° | 109.6° |
| C9 | C8 | H82 | 110.7° | 109.4° |
| C8 | C9 | O1 | 119.0° | 120.0° |
| C8 | C9 | O2 | 119.2° | 120.0° |
| H81 | C8 | H82 | 99.6° | 109.4° |
| O1 | C9 | O2 | 121.8° | 120.0° |
| C9 | O1 | HO1 | 119.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 127.8° | 120.0° |
| C2 | C1 | C6 | H1 | 117.3° | 120.0° |
| C2 | C1 | C7 | H1 | 116.8° | 120.0° |
| C1 | C2 | C3 | H21 | 125.3° | 119.9° |
| C1 | C2 | C3 | H22 | 125.3° | 120.1° |
| C1 | C2 | H21 | H22 | 116.7° | 120.0° |
| C1 | C2 | C3 | C4 | 54.4° | 60.1° |
| C1 | C2 | C3 | H31 | 70.9° | 60.0° |
| C1 | C2 | C3 | H32 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 54.3° | 60.0° |
| C2 | C1 | C6 | H61 | 70.9° | 60.0° |
| C2 | C1 | C6 | H62 | 179.5° | 180.0° |
| C2 | C1 | C7 | C8 | 91.0° | 179.9° |
| C2 | C1 | C7 | H71 | 143.7° | 60.0° |
| C2 | C1 | C7 | H72 | 34.3° | 60.0° |
| C6 | C1 | C7 | H1 | 117.5° | 120.0° |
| C6 | C1 | C2 | C3 | 53.4° | 60.0° |
| C6 | C1 | C2 | H21 | 178.6° | 180.0° |
| C6 | C1 | C2 | H22 | 71.9° | 60.0° |
| C1 | C6 | C5 | C4 | 56.0° | 59.9° |
| C1 | C6 | C5 | H61 | 125.3° | 120.0° |
| C1 | C6 | C5 | H62 | 125.3° | 120.0° |
| C1 | C6 | C5 | H51 | 69.3° | 60.0° |
| C1 | C6 | C5 | H52 | 178.8° | 180.0° |
| C1 | C6 | H61 | H62 | 116.8° | 120.0° |
| C6 | C1 | C7 | C8 | 143.3° | 59.9° |
| C6 | C1 | C7 | H71 | 18.0° | 180.0° |
| C6 | C1 | C7 | H72 | 91.4° | 60.0° |
| C7 | C1 | C2 | C3 | 179.4° | 180.0° |
| C7 | C1 | C2 | H21 | 54.1° | 60.0° |
| C7 | C1 | C2 | H22 | 55.4° | 60.0° |
| C7 | C1 | C6 | C5 | 177.9° | 180.0° |
| C7 | C1 | C6 | H61 | 56.8° | 60.0° |
| C7 | C1 | C6 | H62 | 52.7° | 60.0° |
| C1 | C7 | C8 | H71 | 125.3° | 120.1° |
| C1 | C7 | C8 | H72 | 125.3° | 119.9° |
| C1 | C7 | H71 | H72 | 116.0° | 120.0° |
| C1 | C7 | C8 | C9 | 65.2° | 179.9° |
| C1 | C7 | C8 | H81 | 60.1° | 59.9° |
| C1 | C7 | C8 | H82 | 169.5° | 60.1° |
| H1 | C1 | C2 | C3 | 64.6° | 59.9° |
| H1 | C1 | C2 | H21 | 60.7° | 60.0° |
| H1 | C1 | C2 | H22 | 170.2° | 180.0° |
| H1 | C1 | C6 | C5 | 63.0° | 60.0° |
| H1 | C1 | C6 | H61 | 171.7° | 180.0° |
| H1 | C1 | C6 | H62 | 62.2° | 60.0° |
| H1 | C1 | C7 | C8 | 25.7° | 60.0° |
| H1 | C1 | C7 | H71 | 99.6° | 60.1° |
| H1 | C1 | C7 | H72 | 151.0° | 179.9° |
| C3 | C2 | H21 | H22 | 116.7° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 117.6° | 120.0° |
| C2 | C3 | C4 | C5 | 54.7° | 60.0° |
| C2 | C3 | C4 | H41 | 180.0° | 180.0° |
| C2 | C3 | C4 | H42 | 70.6° | 60.0° |
| H21 | C2 | C3 | C4 | 179.7° | 180.0° |
| H21 | C2 | C3 | H31 | 54.4° | 59.9° |
| H21 | C2 | C3 | H32 | 55.1° | 60.0° |
| H22 | C2 | C3 | C4 | 70.9° | 60.0° |
| H22 | C2 | C3 | H31 | 163.9° | 179.9° |
| H22 | C2 | C3 | H32 | 54.4° | 60.0° |
| C4 | C3 | H31 | H32 | 117.5° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 117.4° | 120.0° |
| C3 | C4 | C5 | C6 | 55.4° | 60.0° |
| C3 | C4 | C5 | H51 | 69.9° | 60.0° |
| C3 | C4 | C5 | H52 | 179.4° | 180.0° |
| H31 | C3 | C4 | C5 | 70.6° | 60.0° |
| H31 | C3 | C4 | H41 | 54.7° | 60.0° |
| H31 | C3 | C4 | H42 | 164.1° | NaN° |
| H32 | C3 | C4 | C5 | 180.0° | 180.0° |
| H32 | C3 | C4 | H41 | 54.8° | 60.0° |
| H32 | C3 | C4 | H42 | 54.7° | 60.0° |
| C5 | C4 | H41 | H42 | 117.3° | 119.9° |
| C4 | C5 | C6 | H51 | 125.3° | 119.9° |
| C4 | C5 | C6 | H52 | 125.2° | 120.0° |
| C4 | C5 | H51 | H52 | 117.7° | 120.1° |
| C4 | C5 | C6 | H61 | 69.3° | 60.0° |
| C4 | C5 | C6 | H62 | 178.7° | 180.0° |
| H41 | C4 | C5 | C6 | 179.3° | 180.0° |
| H41 | C4 | C5 | H51 | 55.4° | 60.0° |
| H41 | C4 | C5 | H52 | 54.1° | 60.0° |
| H42 | C4 | C5 | C6 | 69.9° | 60.1° |
| H42 | C4 | C5 | H51 | 164.8° | 180.0° |
| H42 | C4 | C5 | H52 | 55.3° | 59.9° |
| C6 | C5 | H51 | H52 | 117.7° | 120.0° |
| C5 | C6 | H61 | H62 | 116.7° | 120.0° |
| H51 | C5 | C6 | H61 | 165.4° | 180.0° |
| H51 | C5 | C6 | H62 | 56.0° | 60.0° |
| H52 | C5 | C6 | H61 | 55.9° | 60.0° |
| H52 | C5 | C6 | H62 | 53.5° | 60.0° |
| C8 | C7 | H71 | H72 | 116.1° | 120.0° |
| C7 | C8 | C9 | H81 | 125.3° | 120.2° |
| C7 | C8 | C9 | H82 | 125.3° | 119.9° |
| C7 | C8 | H81 | H82 | 116.5° | 119.9° |
| C7 | C8 | C9 | O1 | 59.7° | 180.0° |
| C7 | C8 | C9 | O2 | 119.5° | 0.2° |
| H71 | C7 | C8 | C9 | 169.5° | 59.9° |
| H71 | C7 | C8 | H81 | 65.2° | 180.0° |
| H71 | C7 | C8 | H82 | 44.2° | 60.0° |
| H72 | C7 | C8 | C9 | 60.1° | 60.1° |
| H72 | C7 | C8 | H81 | 174.6° | 60.0° |
| H72 | C7 | C8 | H82 | 65.2° | 180.0° |
| C9 | C8 | H81 | H82 | 116.6° | 119.9° |
| C8 | C9 | O1 | O2 | 179.2° | 179.8° |
| C8 | C9 | O1 | HO1 | 179.9° | 179.9° |
| H81 | C8 | C9 | O1 | 175.0° | 59.8° |
| H81 | C8 | C9 | O2 | 5.8° | 120.0° |
| H82 | C8 | C9 | O1 | 65.6° | 60.1° |
| H82 | C8 | C9 | O2 | 115.2° | 120.0° |
| O2 | C9 | O1 | HO1 | 0.7° | 0.1° |
