Q42
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NBC | CBB | sing | 1.47Å | 1.49Å | |
| NBC | CBA | sing | 1.49Å | 1.49Å | |
| CBB | CAP | sing | 1.52Å | 1.54Å | |
| CBB | CAZ | sing | 1.55Å | 1.52Å | |
| CAP | CAM | sing | 1.54Å | 1.55Å | |
| CAM | CAL | sing | 1.53Å | 1.55Å | |
| CAL | CAO | sing | 1.54Å | 1.54Å | |
| CAO | CAZ | sing | 1.52Å | 1.53Å | |
| CAZ | CAR | sing | 1.53Å | 1.52Å | |
| CAR | CBA | sing | 1.55Å | 1.54Å | |
| CBA | CAU | sing | 1.51Å | 1.55Å | |
| CAU | OAF | doub | 1.21Å | 1.24Å | |
| CAU | OAC | sing | 1.34Å | 1.25Å | |
| CBB | HBB | sing | 1.09Å | 1.10Å | |
| CBA | HBA | sing | 1.09Å | 1.10Å | |
| CAP | HAP1 | sing | 1.09Å | 1.10Å | |
| CAP | HAP2 | sing | 1.09Å | 1.10Å | |
| CAZ | HAZ | sing | 1.09Å | 1.10Å | |
| CAM | HAM1 | sing | 1.09Å | 1.10Å | |
| CAM | HAM2 | sing | 1.09Å | 1.10Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| CAO | HAO1 | sing | 1.09Å | 1.10Å | |
| CAO | HAO2 | sing | 1.09Å | 1.10Å | |
| CAR | HAR1 | sing | 1.09Å | 1.10Å | |
| CAR | HAR2 | sing | 1.09Å | 1.10Å | |
| OAC | HAC | sing | 0.97Å | 0.95Å | |
| NBC | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBB | NBC | CBA | 108.0° | 104.3° |
| NBC | CBB | CAP | 118.2° | 116.8° |
| NBC | CBB | CAZ | 101.9° | 102.3° |
| NBC | CBB | HBB | 110.2° | 109.9° |
| CBB | NBC | H2 | 109.9° | 111.0° |
| NBC | CBA | CAR | 105.7° | 106.8° |
| NBC | CBA | CAU | 111.2° | 110.0° |
| NBC | CBA | HBA | 110.2° | 110.0° |
| CBA | NBC | H2 | 109.8° | 111.0° |
| CAP | CBB | CAZ | 106.8° | 107.2° |
| CBB | CAP | CAM | 109.6° | 107.3° |
| CAP | CBB | HBB | 109.5° | 109.9° |
| CBB | CAP | HAP1 | 109.4° | 109.9° |
| CBB | CAP | HAP2 | 109.4° | 109.9° |
| CBB | CAZ | CAO | 108.9° | 107.0° |
| CBB | CAZ | CAR | 101.9° | 101.7° |
| CAZ | CBB | HBB | 109.7° | 110.4° |
| CBB | CAZ | HAZ | 110.5° | 110.4° |
| CAP | CAM | CAL | 114.0° | 111.5° |
| CAM | CAP | HAP1 | 109.4° | 109.9° |
| CAM | CAP | HAP2 | 109.4° | 109.9° |
| CAP | CAM | HAM1 | 108.3° | 109.1° |
| CAP | CAM | HAM2 | 108.3° | 109.1° |
| CAM | CAL | CAO | 112.8° | 111.5° |
| CAL | CAM | HAM1 | 108.3° | 109.1° |
| CAL | CAM | HAM2 | 108.3° | 109.1° |
| CAM | CAL | HAL1 | 108.6° | 109.1° |
| CAM | CAL | HAL2 | 108.6° | 109.1° |
| CAL | CAO | CAZ | 108.6° | 107.3° |
| CAO | CAL | HAL1 | 108.6° | 109.1° |
| CAO | CAL | HAL2 | 108.6° | 109.1° |
| CAL | CAO | HAO1 | 109.7° | 109.8° |
| CAL | CAO | HAO2 | 109.7° | 109.9° |
| CAO | CAZ | CAR | 114.2° | 116.0° |
| CAO | CAZ | HAZ | 110.4° | 110.3° |
| CAZ | CAO | HAO1 | 109.7° | 109.9° |
| CAZ | CAO | HAO2 | 109.7° | 109.9° |
| CAZ | CAR | CBA | 101.4° | 104.0° |
| CAR | CAZ | HAZ | 110.6° | 110.9° |
| CAZ | CAR | HAR1 | 111.5° | 110.5° |
| CAZ | CAR | HAR2 | 111.4° | 110.5° |
| CAR | CBA | CAU | 110.7° | 110.0° |
| CAR | CBA | HBA | 109.5° | 110.0° |
| CBA | CAR | HAR1 | 111.4° | 110.6° |
| CBA | CAR | HAR2 | 111.4° | 110.5° |
| CBA | CAU | OAF | 116.4° | 120.0° |
| CBA | CAU | OAC | 118.4° | 120.0° |
| CAU | CBA | HBA | 109.4° | 110.0° |
| OAF | CAU | OAC | 125.3° | 120.0° |
| CAU | OAC | HAC | 109.5° | 117.0° |
| HAP1 | CAP | HAP2 | 109.5° | 109.9° |
| HAM1 | CAM | HAM2 | 109.5° | 109.0° |
| HAL1 | CAL | HAL2 | 109.5° | 109.0° |
| HAO1 | CAO | HAO2 | 109.5° | 110.0° |
| HAR1 | CAR | HAR2 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CBB | NBC | CBA | H2 | 119.8° | 119.6° |
| NBC | CBB | CAP | CAZ | 114.0° | 114.0° |
| NBC | CBB | CAP | HBB | 127.3° | 126.0° |
| NBC | CBB | CAZ | HBB | 116.8° | 116.9° |
| NBC | CBB | CAP | CAM | 175.4° | 178.5° |
| NBC | CBB | CAZ | CAO | 164.8° | 166.5° |
| NBC | CBB | CAZ | CAR | 43.8° | 44.3° |
| CBB | NBC | CBA | CAR | 0.5° | 25.8° |
| CBB | NBC | CBA | CAU | 120.7° | 145.1° |
| CBB | NBC | CBA | HBA | 117.8° | 93.6° |
| NBC | CBB | CAP | HAP1 | 64.6° | 62.0° |
| NBC | CBB | CAP | HAP2 | 55.4° | 59.1° |
| NBC | CBB | CAZ | HAZ | 73.7° | 73.5° |
| CBA | NBC | CBB | CAP | 143.9° | 160.0° |
| CBA | NBC | CBB | CAZ | 27.3° | 43.3° |
| NBC | CBA | CAR | CAZ | 26.6° | 2.4° |
| NBC | CBA | CAR | CAU | 120.6° | 119.4° |
| NBC | CBA | CAR | HBA | 118.7° | 119.3° |
| NBC | CBA | CAU | HBA | 122.0° | 121.3° |
| NBC | CBA | CAU | OAF | 153.1° | 18.6° |
| NBC | CBA | CAU | OAC | 25.9° | 161.5° |
| CBA | NBC | CBB | HBB | 89.1° | 73.9° |
| NBC | CBA | CAR | HAR1 | 92.1° | 116.2° |
| NBC | CBA | CAR | HAR2 | 145.2° | 121.0° |
| CAP | CBB | CAZ | HBB | 118.6° | 119.7° |
| CBB | CAP | CAM | HAP1 | 120.0° | 119.4° |
| CBB | CAP | CAM | HAP2 | 120.0° | 119.4° |
| CBB | CAP | CAM | CAL | 49.8° | 57.6° |
| CAP | CBB | CAZ | CAO | 70.6° | 70.1° |
| CAP | CBB | CAZ | CAR | 168.4° | 167.7° |
| CBB | CAP | HAP1 | HAP2 | 119.9° | 121.1° |
| CAP | CBB | CAZ | HAZ | 50.9° | 50.0° |
| CBB | CAP | CAM | HAM1 | 70.9° | 62.9° |
| CBB | CAP | CAM | HAM2 | 170.5° | 178.1° |
| CAP | CBB | NBC | H2 | 24.2° | 40.4° |
| CAZ | CBB | CAP | CAM | 61.4° | 64.6° |
| CBB | CAZ | CAO | CAL | 64.7° | 64.6° |
| CBB | CAZ | CAO | CAR | 113.2° | 112.8° |
| CBB | CAZ | CAO | HAZ | 121.5° | 120.1° |
| CBB | CAZ | CAR | HAZ | 117.5° | 117.4° |
| CBB | CAZ | CAR | CBA | 43.2° | 27.7° |
| CAZ | CBB | CAP | HAP1 | 178.6° | 176.0° |
| CAZ | CBB | CAP | HAP2 | 58.6° | 54.9° |
| CBB | CAZ | CAO | HAO1 | 55.2° | 54.8° |
| CBB | CAZ | CAO | HAO2 | 175.4° | 175.9° |
| CBB | CAZ | CAR | HAR1 | 75.5° | 91.0° |
| CBB | CAZ | CAR | HAR2 | 161.9° | 146.3° |
| CAZ | CBB | NBC | H2 | 92.5° | 76.3° |
| CAP | CAM | CAL | HAM1 | 120.7° | 120.5° |
| CAP | CAM | CAL | HAM2 | 120.7° | 120.5° |
| CAP | CAM | CAL | CAO | 44.9° | 54.8° |
| CAM | CAP | CBB | HBB | 57.3° | 55.4° |
| CAM | CAP | HAP1 | HAP2 | 120.0° | 121.1° |
| CAP | CAM | HAM1 | HAM2 | 117.9° | 119.0° |
| CAP | CAM | CAL | HAL1 | 165.4° | 175.3° |
| CAP | CAM | CAL | HAL2 | 75.5° | 65.8° |
| CAM | CAL | CAO | HAL1 | 120.5° | 120.5° |
| CAM | CAL | CAO | HAL2 | 120.5° | 120.5° |
| CAM | CAL | CAO | CAZ | 50.9° | 57.8° |
| CAL | CAM | CAP | HAP1 | 169.8° | 177.0° |
| CAL | CAM | CAP | HAP2 | 70.2° | 61.8° |
| CAL | CAM | HAM1 | HAM2 | 117.9° | 119.0° |
| CAM | CAL | HAL1 | HAL2 | 118.5° | 119.0° |
| CAM | CAL | CAO | HAO1 | 68.9° | 61.6° |
| CAM | CAL | CAO | HAO2 | 170.8° | 177.2° |
| CAL | CAO | CAZ | HAO1 | 119.9° | 119.4° |
| CAL | CAO | CAZ | HAO2 | 119.9° | 119.5° |
| CAL | CAO | CAZ | CAR | 177.9° | 177.3° |
| CAL | CAO | CAZ | HAZ | 56.8° | 55.5° |
| CAO | CAL | CAM | HAM1 | 75.7° | 65.8° |
| CAO | CAL | CAM | HAM2 | 165.6° | 175.3° |
| CAO | CAL | HAL1 | HAL2 | 118.5° | 119.0° |
| CAL | CAO | HAO1 | HAO2 | 120.4° | 121.1° |
| CAO | CAZ | CAR | HAZ | 125.2° | 126.8° |
| CAO | CAZ | CAR | CBA | 160.5° | 143.5° |
| CAO | CAZ | CBB | HBB | 48.0° | 49.6° |
| CAZ | CAO | CAL | HAL1 | 171.4° | 178.3° |
| CAZ | CAO | CAL | HAL2 | 69.6° | 62.8° |
| CAZ | CAO | HAO1 | HAO2 | 120.4° | 121.1° |
| CAO | CAZ | CAR | HAR1 | 41.8° | 24.8° |
| CAO | CAZ | CAR | HAR2 | 80.9° | 97.9° |
| CAZ | CAR | CBA | HAR1 | 118.7° | 118.6° |
| CAZ | CAR | CBA | HAR2 | 118.7° | 118.6° |
| CAZ | CAR | CBA | CAU | 94.0° | 117.0° |
| CAR | CAZ | CBB | HBB | 73.0° | 72.6° |
| CAZ | CAR | CBA | HBA | 145.3° | 121.7° |
| CAR | CAZ | CAO | HAO1 | 58.0° | 58.0° |
| CAR | CAZ | CAO | HAO2 | 62.3° | 63.2° |
| CAZ | CAR | HAR1 | HAR2 | 123.7° | 122.7° |
| CAR | CBA | CAU | HBA | 120.8° | 121.3° |
| CAR | CBA | CAU | OAF | 89.7° | 98.8° |
| CAR | CBA | CAU | OAC | 91.3° | 81.1° |
| CBA | CAR | CAZ | HAZ | 74.3° | 89.7° |
| CBA | CAR | HAR1 | HAR2 | 123.7° | 122.7° |
| CAR | CBA | NBC | H2 | 119.3° | 93.9° |
| CBA | CAU | OAF | OAC | 179.0° | 179.9° |
| CAU | CBA | CAR | HAR1 | 147.3° | 124.4° |
| CAU | CBA | CAR | HAR2 | 24.7° | 1.7° |
| CBA | CAU | OAC | HAC | 178.9° | 180.0° |
| CAU | CBA | NBC | H2 | 0.9° | 25.5° |
| OAF | CAU | CBA | HBA | 31.1° | 139.9° |
| OAF | CAU | OAC | HAC | 0.0° | 0.1° |
| OAC | CAU | CBA | HBA | 147.9° | 40.2° |
| HBB | CBB | CAP | HAP1 | 62.7° | 64.0° |
| HBB | CBB | CAP | HAP2 | 177.4° | 174.9° |
| HBB | CBB | CAZ | HAZ | 169.5° | 169.7° |
| HBB | CBB | NBC | H2 | 151.1° | 166.4° |
| HBA | CBA | CAR | HAR1 | 26.6° | 3.1° |
| HBA | CBA | CAR | HAR2 | 96.0° | 119.6° |
| HBA | CBA | NBC | H2 | 122.4° | 146.8° |
| HAP1 | CAP | CAM | HAM1 | 49.1° | 56.5° |
| HAP1 | CAP | CAM | HAM2 | 69.5° | 62.4° |
| HAP2 | CAP | CAM | HAM1 | 169.1° | 177.6° |
| HAP2 | CAP | CAM | HAM2 | 50.5° | 58.7° |
| HAZ | CAZ | CAO | HAO1 | 176.7° | 174.9° |
| HAZ | CAZ | CAO | HAO2 | 63.1° | 64.0° |
| HAZ | CAZ | CAR | HAR1 | 167.0° | 151.6° |
| HAZ | CAZ | CAR | HAR2 | 44.4° | 28.9° |
| HAM1 | CAM | CAL | HAL1 | 44.8° | 54.7° |
| HAM1 | CAM | CAL | HAL2 | 163.8° | 173.7° |
| HAM2 | CAM | CAL | HAL1 | 73.9° | 64.2° |
| HAM2 | CAM | CAL | HAL2 | 45.1° | 54.7° |
| HAL1 | CAL | CAO | HAO1 | 51.6° | 58.9° |
| HAL1 | CAL | CAO | HAO2 | 68.7° | 62.2° |
| HAL2 | CAL | CAO | HAO1 | 170.6° | 177.8° |
| HAL2 | CAL | CAO | HAO2 | 50.3° | 56.7° |
