X2O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAT | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | CAX | sing | 1.51Å | 1.53Å | |
| CAX | SAR | sing | 1.81Å | 1.85Å | |
| CAX | CAW | sing | 1.53Å | 1.54Å | |
| CAX | CAU | sing | 1.51Å | 1.54Å | |
| SAR | CB | sing | 1.81Å | 1.84Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| C | O | doub | 1.21Å | 1.25Å | |
| CAW | CAB | sing | 1.53Å | 1.54Å | |
| CAW | CAP | sing | 1.53Å | 1.52Å | |
| CAP | CAA | sing | 1.53Å | 1.53Å | |
| CAU | CAN | sing | 1.38Å | 1.40Å | Aromatic |
| CAU | CAO | doub | 1.38Å | 1.40Å | Aromatic |
| CAN | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAW | HAW | sing | 1.09Å | 1.10Å | |
| CB | HB1C | sing | 1.09Å | 1.10Å | |
| CB | HB2C | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | HN1 | sing | 1.01Å | 1.00Å | |
| N | HN2 | sing | 1.01Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAP | HAP1 | sing | 1.09Å | 1.10Å | |
| CAP | HAP2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAL | CAT | 120.1° | 120.0° |
| CAL | CAH | CAF | 120.0° | 120.0° |
| CAH | CAL | HAL | 120.0° | 120.0° |
| CAL | CAH | HAH | 120.0° | 120.0° |
| CAL | CAT | CAM | 120.0° | 120.0° |
| CAL | CAT | CAX | 120.9° | 120.0° |
| CAT | CAL | HAL | 119.9° | 120.0° |
| CAH | CAF | CAI | 119.8° | 120.0° |
| CAF | CAH | HAH | 120.0° | 120.0° |
| CAH | CAF | HAF | 120.1° | 120.0° |
| CAF | CAI | CAM | 120.1° | 120.0° |
| CAI | CAF | HAF | 120.1° | 120.0° |
| CAF | CAI | HAI | 120.0° | 120.0° |
| CAI | CAM | CAT | 120.0° | 120.0° |
| CAM | CAI | HAI | 119.9° | 120.0° |
| CAI | CAM | HAM | 120.0° | 120.0° |
| CAM | CAT | CAX | 119.0° | 120.0° |
| CAT | CAM | HAM | 120.0° | 120.0° |
| CAT | CAX | SAR | 104.8° | 109.5° |
| CAT | CAX | CAW | 112.4° | 109.5° |
| CAT | CAX | CAU | 113.3° | 109.5° |
| SAR | CAX | CAW | 109.2° | 109.5° |
| SAR | CAX | CAU | 108.4° | 109.5° |
| CAX | SAR | CB | 102.7° | 103.0° |
| CAW | CAX | CAU | 108.5° | 109.5° |
| CAX | CAW | CAB | 113.9° | 109.5° |
| CAX | CAW | CAP | 111.2° | 109.5° |
| CAX | CAW | HAW | 104.9° | 109.5° |
| CAX | CAU | CAN | 119.5° | 120.0° |
| CAX | CAU | CAO | 121.3° | 120.0° |
| SAR | CB | CA | 113.2° | 109.4° |
| SAR | CB | HB1C | 108.3° | 109.5° |
| SAR | CB | HB2C | 107.4° | 109.5° |
| CB | CA | C | 110.9° | 109.5° |
| CB | CA | N | 109.1° | 109.5° |
| CA | CB | HB1C | 108.2° | 109.5° |
| CA | CB | HB2C | 107.4° | 109.4° |
| CB | CA | HA | 108.2° | 109.4° |
| C | CA | N | 108.0° | 109.5° |
| CA | C | OXT | 117.4° | 120.0° |
| CA | C | O | 117.1° | 120.0° |
| C | CA | HA | 109.4° | 109.5° |
| N | CA | HA | 111.2° | 109.5° |
| CA | N | HN1 | 109.5° | 111.0° |
| CA | N | HN2 | 109.5° | 111.0° |
| OXT | C | O | 125.5° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| CAB | CAW | CAP | 108.4° | 109.5° |
| CAB | CAW | HAW | 107.8° | 109.5° |
| CAW | CAB | HAB1 | 109.5° | 109.4° |
| CAW | CAB | HAB2 | 109.5° | 109.5° |
| CAW | CAB | HAB3 | 109.5° | 109.5° |
| CAW | CAP | CAA | 110.0° | 109.5° |
| CAP | CAW | HAW | 110.6° | 109.4° |
| CAW | CAP | HAP1 | 109.3° | 109.5° |
| CAW | CAP | HAP2 | 109.2° | 109.4° |
| CAA | CAP | HAP1 | 109.3° | 109.5° |
| CAA | CAP | HAP2 | 109.2° | 109.4° |
| CAP | CAA | HAA1 | 109.5° | 109.4° |
| CAP | CAA | HAA2 | 109.4° | 109.5° |
| CAP | CAA | HAA3 | 109.5° | 109.4° |
| CAN | CAU | CAO | 119.2° | 120.0° |
| CAU | CAN | CAJ | 120.6° | 120.1° |
| CAU | CAN | HAN | 119.7° | 120.0° |
| CAU | CAO | CAK | 120.3° | 120.0° |
| CAU | CAO | HAO | 119.9° | 119.9° |
| CAN | CAJ | CAG | 120.0° | 120.0° |
| CAJ | CAN | HAN | 119.7° | 120.0° |
| CAN | CAJ | HAJ | 120.0° | 120.1° |
| CAJ | CAG | CAK | 119.7° | 120.0° |
| CAG | CAJ | HAJ | 120.0° | 120.0° |
| CAJ | CAG | HAG | 120.2° | 120.1° |
| CAG | CAK | CAO | 120.4° | 120.0° |
| CAK | CAG | HAG | 120.2° | 119.9° |
| CAG | CAK | HAK | 119.8° | 120.0° |
| CAK | CAO | HAO | 119.9° | 120.1° |
| CAO | CAK | HAK | 119.8° | 120.0° |
| HB1C | CB | HB2C | 112.4° | 109.5° |
| HN1 | N | HN2 | 109.4° | 111.0° |
| HAB1 | CAB | HAB2 | 109.4° | 109.5° |
| HAB1 | CAB | HAB3 | 109.5° | 109.4° |
| HAB2 | CAB | HAB3 | 109.5° | 109.5° |
| HAP1 | CAP | HAP2 | 109.8° | 109.5° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.4° | 109.4° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAL | CAT | HAL | 180.0° | 179.8° |
| CAL | CAH | CAF | HAH | 180.0° | 180.0° |
| CAL | CAH | CAF | CAI | 0.6° | 0.0° |
| CAH | CAL | CAT | CAM | 1.5° | 0.0° |
| CAH | CAL | CAT | CAX | 177.6° | 180.0° |
| CAL | CAH | CAF | HAF | 179.4° | 179.9° |
| CAT | CAL | CAH | CAF | 0.1° | 0.0° |
| CAL | CAT | CAM | CAI | 2.2° | 0.1° |
| CAL | CAT | CAM | CAX | 176.2° | 180.0° |
| CAL | CAT | CAX | SAR | 104.0° | 110.7° |
| CAL | CAT | CAX | CAW | 14.5° | 129.3° |
| CAL | CAT | CAX | CAU | 138.0° | 9.3° |
| CAT | CAL | CAH | HAH | 179.9° | 180.0° |
| CAL | CAT | CAM | HAM | 177.8° | 180.0° |
| CAH | CAF | CAI | HAF | 180.0° | 179.9° |
| CAH | CAF | CAI | CAM | 0.0° | 0.0° |
| CAF | CAH | CAL | HAL | 179.9° | 179.8° |
| CAH | CAF | CAI | HAI | 180.0° | 179.9° |
| CAF | CAI | CAM | HAI | 180.0° | 180.0° |
| CAF | CAI | CAM | CAT | 1.4° | 0.1° |
| CAI | CAF | CAH | HAH | 179.4° | 180.0° |
| CAF | CAI | CAM | HAM | 178.6° | 180.0° |
| CAI | CAM | CAT | HAM | 180.0° | 179.9° |
| CAI | CAM | CAT | CAX | 178.4° | 180.0° |
| CAM | CAI | CAF | HAF | 180.0° | 180.0° |
| CAM | CAT | CAX | SAR | 72.1° | 69.3° |
| CAM | CAT | CAX | CAW | 169.4° | 50.7° |
| CAM | CAT | CAX | CAU | 45.9° | 170.7° |
| CAM | CAT | CAL | HAL | 178.5° | 179.7° |
| CAT | CAM | CAI | HAI | 178.5° | 179.9° |
| CAT | CAX | SAR | CAW | 120.6° | 120.0° |
| CAT | CAX | SAR | CAU | 121.3° | 120.0° |
| CAT | CAX | CAW | CAU | 126.1° | 120.0° |
| CAT | CAX | SAR | CB | 63.7° | 65.2° |
| CAT | CAX | CAW | CAB | 58.6° | 173.2° |
| CAT | CAX | CAW | CAP | 178.6° | 53.2° |
| CAT | CAX | CAU | CAN | 141.3° | 65.0° |
| CAT | CAX | CAU | CAO | 39.5° | 115.3° |
| CAX | CAT | CAL | HAL | 2.4° | 0.2° |
| CAX | CAT | CAM | HAM | 1.6° | 0.0° |
| CAT | CAX | CAW | HAW | 59.0° | 66.8° |
| SAR | CAX | CAW | CAU | 118.0° | 120.0° |
| CAX | SAR | CB | CA | 178.2° | 173.7° |
| SAR | CAX | CAW | CAB | 174.4° | 66.8° |
| SAR | CAX | CAW | CAP | 62.7° | 173.2° |
| SAR | CAX | CAU | CAN | 25.5° | 55.0° |
| SAR | CAX | CAU | CAO | 155.3° | 124.7° |
| SAR | CAX | CAW | HAW | 56.9° | 53.2° |
| CAX | SAR | CB | HB1C | 58.2° | 66.3° |
| CAX | SAR | CB | HB2C | 63.5° | 53.7° |
| CAW | CAX | SAR | CB | 56.9° | 54.8° |
| CAX | CAW | CAB | CAP | 124.3° | 120.0° |
| CAX | CAW | CAB | HAW | 115.9° | 120.1° |
| CAX | CAW | CAP | HAW | 116.1° | 120.0° |
| CAX | CAW | CAP | CAA | 179.5° | 177.7° |
| CAW | CAX | CAU | CAN | 93.1° | 175.0° |
| CAW | CAX | CAU | CAO | 86.1° | 4.7° |
| CAX | CAW | CAB | HAB1 | 16.0° | 29.5° |
| CAX | CAW | CAB | HAB2 | 104.0° | 90.5° |
| CAX | CAW | CAB | HAB3 | 136.0° | 149.4° |
| CAX | CAW | CAP | HAP1 | 59.5° | 57.6° |
| CAX | CAW | CAP | HAP2 | 60.7° | 62.4° |
| CAU | CAX | SAR | CB | 175.0° | 174.8° |
| CAU | CAX | CAW | CAB | 67.5° | 53.2° |
| CAU | CAX | CAW | CAP | 55.3° | 66.8° |
| CAX | CAU | CAN | CAO | 179.2° | 179.7° |
| CAX | CAU | CAN | CAJ | 179.7° | 180.0° |
| CAX | CAU | CAO | CAK | 179.8° | 179.8° |
| CAU | CAX | CAW | HAW | 174.9° | 173.2° |
| CAX | CAU | CAN | HAN | 0.3° | 0.0° |
| CAX | CAU | CAO | HAO | 0.2° | 0.0° |
| SAR | CB | CA | HB1C | 120.0° | 120.0° |
| SAR | CB | CA | HB2C | 118.4° | 119.9° |
| SAR | CB | CA | C | 178.9° | 180.0° |
| SAR | CB | CA | N | 60.0° | 60.0° |
| SAR | CB | HB1C | HB2C | 118.5° | 120.0° |
| SAR | CB | CA | HA | 61.1° | 60.0° |
| CB | CA | C | N | 119.5° | 120.0° |
| CB | CA | C | HA | 119.3° | 120.0° |
| CB | CA | N | HA | 119.3° | 120.0° |
| CB | CA | C | OXT | 55.1° | 80.0° |
| CB | CA | C | O | 124.3° | 100.0° |
| CA | CB | HB1C | HB2C | 118.4° | 120.0° |
| CB | CA | N | HN1 | 161.7° | 60.0° |
| CB | CA | N | HN2 | 78.3° | 63.9° |
| C | CA | N | HA | 120.0° | 120.0° |
| CA | C | OXT | O | 179.4° | 180.0° |
| C | CA | CB | HB1C | 61.1° | 60.0° |
| C | CA | CB | HB2C | 60.5° | 60.0° |
| C | CA | N | HN1 | 77.6° | 60.0° |
| C | CA | N | HN2 | 42.4° | 176.1° |
| CA | C | OXT | HXT | 179.5° | 180.0° |
| N | CA | C | OXT | 174.7° | 160.0° |
| N | CA | C | O | 4.8° | 20.0° |
| N | CA | CB | HB1C | 179.9° | 180.0° |
| N | CA | CB | HB2C | 58.3° | 60.0° |
| CA | N | HN1 | HN2 | 120.0° | 124.0° |
| OXT | C | CA | HA | 64.2° | 40.0° |
| O | C | CA | HA | 116.3° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| CAB | CAW | CAP | HAW | 118.0° | 120.0° |
| CAB | CAW | CAP | CAA | 54.6° | 62.3° |
| CAW | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| CAW | CAB | HAB1 | HAB3 | 120.0° | 120.0° |
| CAW | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| CAB | CAW | CAP | HAP1 | 174.6° | 177.6° |
| CAB | CAW | CAP | HAP2 | 65.2° | 57.6° |
| CAW | CAP | CAA | HAP1 | 120.0° | 120.0° |
| CAW | CAP | CAA | HAP2 | 119.8° | 119.9° |
| CAP | CAW | CAB | HAB1 | 108.3° | 90.5° |
| CAP | CAW | CAB | HAB2 | 131.7° | 149.5° |
| CAP | CAW | CAB | HAB3 | 11.7° | 29.4° |
| CAW | CAP | HAP1 | HAP2 | 119.8° | 120.0° |
| CAW | CAP | CAA | HAA1 | 49.2° | 180.0° |
| CAW | CAP | CAA | HAA2 | 70.8° | 60.0° |
| CAW | CAP | CAA | HAA3 | 169.2° | 60.1° |
| CAA | CAP | CAW | HAW | 63.4° | 57.6° |
| CAA | CAP | HAP1 | HAP2 | 119.8° | 120.0° |
| CAP | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| CAP | CAA | HAA1 | HAA3 | 120.0° | 119.9° |
| CAP | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| CAU | CAN | CAJ | HAN | 180.0° | 180.0° |
| CAU | CAN | CAJ | CAG | 0.2° | 0.0° |
| CAN | CAU | CAO | CAK | 0.6° | 0.5° |
| CAN | CAU | CAO | HAO | 179.4° | 179.7° |
| CAU | CAN | CAJ | HAJ | 179.8° | 179.9° |
| CAO | CAU | CAN | CAJ | 0.5° | 0.3° |
| CAU | CAO | CAK | CAG | 0.5° | 0.4° |
| CAU | CAO | CAK | HAO | 180.0° | 179.8° |
| CAO | CAU | CAN | HAN | 179.5° | 179.7° |
| CAU | CAO | CAK | HAK | 179.5° | 179.7° |
| CAN | CAJ | CAG | HAJ | 180.0° | 179.9° |
| CAN | CAJ | CAG | CAK | 0.0° | 0.0° |
| CAN | CAJ | CAG | HAG | 180.0° | 179.9° |
| CAJ | CAG | CAK | HAG | 180.0° | 180.0° |
| CAJ | CAG | CAK | CAO | 0.2° | 0.2° |
| CAG | CAJ | CAN | HAN | 179.8° | 180.0° |
| CAJ | CAG | CAK | HAK | 179.8° | 180.0° |
| CAG | CAK | CAO | HAK | 180.0° | 179.8° |
| CAG | CAK | CAO | HAO | 179.5° | 179.7° |
| CAK | CAG | CAJ | HAJ | 180.0° | 180.0° |
| CAO | CAK | CAG | HAG | 179.8° | 179.9° |
| HAL | CAL | CAH | HAH | 0.1° | 0.2° |
| HAH | CAH | CAF | HAF | 0.6° | 0.1° |
| HAF | CAF | CAI | HAI | 0.0° | 0.0° |
| HAI | CAI | CAM | HAM | 1.5° | 0.0° |
| HAW | CAW | CAB | HAB1 | 131.9° | 149.5° |
| HAW | CAW | CAB | HAB2 | 11.9° | 29.5° |
| HAW | CAW | CAB | HAB3 | 108.1° | 90.5° |
| HAW | CAW | CAP | HAP1 | 56.6° | 62.4° |
| HAW | CAW | CAP | HAP2 | 176.8° | 177.6° |
| HB1C | CB | CA | HA | 58.9° | 60.0° |
| HB2C | CB | CA | HA | 179.5° | 180.0° |
| HA | CA | N | HN1 | 42.4° | 180.0° |
| HA | CA | N | HN2 | 162.4° | 56.1° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| HAP1 | CAP | CAA | HAA1 | 169.2° | 59.9° |
| HAP1 | CAP | CAA | HAA2 | 49.3° | 180.0° |
| HAP1 | CAP | CAA | HAA3 | 70.8° | 60.0° |
| HAP2 | CAP | CAA | HAA1 | 70.6° | 60.1° |
| HAP2 | CAP | CAA | HAA2 | 169.4° | 60.0° |
| HAP2 | CAP | CAA | HAA3 | 49.4° | NaN° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAN | CAN | CAJ | HAJ | 0.2° | 0.1° |
| HAO | CAO | CAK | HAK | 0.4° | 0.1° |
| HAJ | CAJ | CAG | HAG | 0.0° | 0.0° |
| HAG | CAG | CAK | HAK | 0.2° | 0.0° |
