CDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.55Å | 1.56Å | |
| C4 | O2 | sing | 1.43Å | 1.43Å | |
| C4 | HC41 | sing | 1.09Å | 1.11Å | |
| C4 | HC42 | sing | 1.09Å | 1.11Å | |
| C3 | OB4 | sing | 1.44Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.57Å | |
| C3 | C5 | sing | 1.52Å | 1.56Å | |
| OB4 | PB | sing | 1.60Å | 1.62Å | |
| PB | OB2 | sing | 1.62Å | 1.59Å | |
| PB | OB3 | doub | 1.47Å | 1.61Å | |
| PB | OB1 | sing | 1.62Å | 1.54Å | |
| OB2 | HB2O | sing | 0.97Å | 0.95Å | |
| PA | OA3 | sing | 1.61Å | 1.61Å | |
| PA | OA1 | sing | 1.61Å | 1.58Å | |
| PA | OA2 | doub | 1.48Å | 1.59Å | |
| PA | OB1 | sing | 1.61Å | 1.51Å | |
| OA3 | C1 | sing | 1.41Å | 1.46Å | |
| OA1 | HA1O | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.52Å | 1.58Å | |
| C1 | HC11 | sing | 1.10Å | 1.12Å | |
| C1 | HC12 | sing | 1.09Å | 1.11Å | |
| C2 | O1 | sing | 1.44Å | 1.43Å | |
| C2 | HC2 | sing | 1.10Å | 1.12Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C5 | HC51 | sing | 1.09Å | 1.11Å | |
| C5 | HC52 | sing | 1.09Å | 1.11Å | |
| C5 | HC53 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | O2 | 110.8° | 109.5° |
| C3 | C4 | HC41 | 111.7° | 109.5° |
| C3 | C4 | HC42 | 111.7° | 109.5° |
| C4 | C3 | OB4 | 107.9° | 106.3° |
| C4 | C3 | C2 | 114.1° | 107.3° |
| C4 | C3 | C5 | 107.9° | 107.2° |
| O2 | C4 | HC41 | 111.8° | 109.4° |
| O2 | C4 | HC42 | 111.7° | 109.5° |
| C4 | O2 | HO2 | 110.8° | 106.8° |
| HC41 | C4 | HC42 | 98.7° | 109.4° |
| OB4 | C3 | C2 | 104.8° | 110.1° |
| OB4 | C3 | C5 | 112.2° | 112.2° |
| C3 | OB4 | PB | 141.0° | 111.1° |
| C2 | C3 | C5 | 110.0° | 113.3° |
| C3 | C2 | C1 | 115.7° | 113.6° |
| C3 | C2 | O1 | 110.8° | 108.4° |
| C3 | C2 | HC2 | 102.9° | 109.6° |
| C3 | C5 | HC51 | 112.8° | 109.4° |
| C3 | C5 | HC52 | 108.0° | 109.5° |
| C3 | C5 | HC53 | 112.8° | 109.5° |
| OB4 | PB | OB2 | 110.9° | 108.0° |
| OB4 | PB | OB3 | 111.7° | 113.1° |
| OB4 | PB | OB1 | 111.7° | 108.7° |
| OB2 | PB | OB3 | 109.9° | 108.5° |
| OB2 | PB | OB1 | 92.0° | 107.5° |
| PB | OB2 | HB2O | 110.9° | 106.7° |
| OB3 | PB | OB1 | 118.9° | 110.8° |
| PB | OB1 | PA | 123.1° | 105.8° |
| OA3 | PA | OA1 | 111.8° | 110.0° |
| OA3 | PA | OA2 | 112.9° | 109.7° |
| OA3 | PA | OB1 | 123.6° | 108.8° |
| PA | OA3 | C1 | 141.2° | 108.8° |
| OA1 | PA | OA2 | 109.2° | 109.3° |
| OA1 | PA | OB1 | 99.4° | 109.6° |
| PA | OA1 | HA1O | 111.8° | 106.9° |
| OA2 | PA | OB1 | 98.3° | 109.5° |
| OA3 | C1 | C2 | 116.1° | 113.6° |
| OA3 | C1 | HC11 | 109.8° | 108.2° |
| OA3 | C1 | HC12 | 109.8° | 110.0° |
| C2 | C1 | HC11 | 109.8° | 108.2° |
| C2 | C1 | HC12 | 109.8° | 110.5° |
| C1 | C2 | O1 | 105.0° | 108.4° |
| C1 | C2 | HC2 | 108.8° | 109.8° |
| HC11 | C1 | HC12 | 100.4° | 105.9° |
| O1 | C2 | HC2 | 113.9° | 106.7° |
| C2 | O1 | HO1 | 110.8° | 106.8° |
| HC51 | C5 | HC52 | 112.8° | 109.4° |
| HC51 | C5 | HC53 | 97.7° | 109.5° |
| HC52 | C5 | HC53 | 112.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | O2 | HC41 | 125.3° | 120.0° |
| C3 | C4 | O2 | HC42 | 125.2° | 120.1° |
| C3 | C4 | HC41 | HC42 | 117.6° | 120.0° |
| C4 | C3 | OB4 | C2 | 121.9° | 115.9° |
| C4 | C3 | OB4 | C5 | 118.8° | 116.9° |
| C4 | C3 | C2 | C5 | 121.4° | 118.1° |
| C4 | C3 | OB4 | PB | 109.8° | 174.1° |
| C4 | C3 | C2 | C1 | 178.6° | 134.2° |
| C4 | C3 | C2 | O1 | 62.1° | 13.6° |
| C4 | C3 | C2 | HC2 | 60.1° | 102.5° |
| C4 | C3 | C5 | HC51 | 54.7° | 60.0° |
| C4 | C3 | C5 | HC52 | 180.0° | 59.9° |
| C4 | C3 | C5 | HC53 | 54.8° | 179.9° |
| C3 | C4 | O2 | HO2 | 180.0° | 180.0° |
| O2 | C4 | HC41 | HC42 | 117.6° | 120.0° |
| O2 | C4 | C3 | OB4 | 58.9° | 60.2° |
| O2 | C4 | C3 | C2 | 57.1° | 178.0° |
| O2 | C4 | C3 | C5 | 179.6° | 60.1° |
| HC41 | C4 | C3 | OB4 | 66.4° | 59.8° |
| HC41 | C4 | C3 | C2 | 177.6° | 58.0° |
| HC41 | C4 | C3 | C5 | 55.1° | 180.0° |
| HC41 | C4 | O2 | HO2 | 54.7° | 60.0° |
| HC42 | C4 | C3 | OB4 | 175.9° | 179.7° |
| HC42 | C4 | C3 | C2 | 68.2° | 62.0° |
| HC42 | C4 | C3 | C5 | 54.4° | 60.0° |
| HC42 | C4 | O2 | HO2 | 54.8° | 59.9° |
| OB4 | C3 | C2 | C5 | 120.8° | 126.6° |
| C3 | OB4 | PB | OB2 | 179.3° | 169.6° |
| C3 | OB4 | PB | OB3 | 56.3° | 49.5° |
| C3 | OB4 | PB | OB1 | 79.6° | 74.0° |
| OB4 | C3 | C2 | C1 | 60.8° | 110.5° |
| OB4 | C3 | C2 | O1 | 179.8° | 128.9° |
| OB4 | C3 | C2 | HC2 | 57.7° | 12.8° |
| OB4 | C3 | C5 | HC51 | 173.5° | 56.4° |
| OB4 | C3 | C5 | HC52 | 61.3° | 176.3° |
| OB4 | C3 | C5 | HC53 | 64.0° | 63.7° |
| C2 | C3 | OB4 | PB | 128.3° | 58.2° |
| C3 | C2 | C1 | OA3 | 57.4° | 61.3° |
| C3 | C2 | C1 | O1 | 122.5° | 120.6° |
| C3 | C2 | C1 | HC2 | 115.1° | 123.2° |
| C3 | C2 | C1 | HC11 | 67.9° | 178.5° |
| C3 | C2 | C1 | HC12 | 177.3° | 63.0° |
| C3 | C2 | O1 | HC2 | 115.4° | 118.0° |
| C3 | C2 | O1 | HO1 | 180.0° | 176.2° |
| C2 | C3 | C5 | HC51 | 70.3° | 178.1° |
| C2 | C3 | C5 | HC52 | 55.0° | 58.2° |
| C2 | C3 | C5 | HC53 | 179.8° | 61.8° |
| C5 | C3 | OB4 | PB | 9.0° | 69.0° |
| C5 | C3 | C2 | C1 | 60.0° | 16.2° |
| C5 | C3 | C2 | O1 | 59.4° | 104.4° |
| C5 | C3 | C2 | HC2 | 178.5° | 139.5° |
| C3 | C5 | HC51 | HC52 | 122.6° | 119.9° |
| C3 | C5 | HC51 | HC53 | 118.7° | 120.1° |
| C3 | C5 | HC52 | HC53 | 125.3° | 120.0° |
| OB4 | PB | OB2 | OB3 | 124.0° | 122.9° |
| OB4 | PB | OB2 | OB1 | 114.2° | 117.1° |
| OB4 | PB | OB3 | OB1 | 132.4° | 122.4° |
| OB4 | PB | OB2 | HB2O | 180.0° | 180.0° |
| OB4 | PB | OB1 | PA | 28.9° | 118.4° |
| OB2 | PB | OB3 | OB1 | 104.0° | 117.9° |
| OB2 | PB | OB1 | PA | 84.6° | 124.9° |
| OB3 | PB | OB2 | HB2O | 56.0° | 57.2° |
| OB3 | PB | OB1 | PA | 161.3° | 6.5° |
| OB1 | PB | OB2 | HB2O | 65.8° | 62.8° |
| PB | OB1 | PA | OA3 | 25.6° | 42.2° |
| PB | OB1 | PA | OA1 | 98.6° | 162.5° |
| PB | OB1 | PA | OA2 | 150.3° | 77.6° |
| OA3 | PA | OA1 | OA2 | 125.6° | 120.5° |
| OA3 | PA | OA1 | OB1 | 132.1° | 119.6° |
| OA3 | PA | OA2 | OB1 | 132.0° | 119.2° |
| OA3 | PA | OA1 | HA1O | 180.0° | 179.6° |
| PA | OA3 | C1 | C2 | 92.7° | 64.2° |
| PA | OA3 | C1 | HC11 | 32.5° | 56.0° |
| PA | OA3 | C1 | HC12 | 142.0° | 171.3° |
| OA1 | PA | OA2 | OB1 | 103.1° | 120.1° |
| OA1 | PA | OA3 | C1 | 179.8° | 50.2° |
| OA2 | PA | OA3 | C1 | 56.7° | 170.4° |
| OA2 | PA | OA1 | HA1O | 54.4° | 60.0° |
| OB1 | PA | OA3 | C1 | 61.3° | 69.9° |
| OB1 | PA | OA1 | HA1O | 47.9° | 60.0° |
| OA3 | C1 | C2 | HC11 | 125.3° | 120.2° |
| OA3 | C1 | C2 | HC12 | 125.3° | 124.3° |
| OA3 | C1 | HC11 | HC12 | 115.6° | 117.9° |
| OA3 | C1 | C2 | O1 | 179.9° | 178.1° |
| OA3 | C1 | C2 | HC2 | 57.7° | 61.9° |
| C2 | C1 | HC11 | HC12 | 115.6° | 118.5° |
| C1 | C2 | O1 | HC2 | 119.0° | 118.3° |
| C1 | C2 | O1 | HO1 | 54.4° | 60.0° |
| HC11 | C1 | C2 | O1 | 54.6° | 57.9° |
| HC11 | C1 | C2 | HC2 | 177.0° | 58.4° |
| HC12 | C1 | C2 | O1 | 54.8° | 57.7° |
| HC12 | C1 | C2 | HC2 | 67.6° | 173.9° |
| HC2 | C2 | O1 | HO1 | 64.6° | 58.2° |
| HC51 | C5 | HC52 | HC53 | 109.5° | 120.0° |
