DOQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | CAQ | doub | 1.21Å | 1.24Å | |
| CAQ | OAG | sing | 1.34Å | 1.24Å | |
| CAQ | CAS | sing | 1.51Å | 1.55Å | |
| OAG | HAG | sing | 0.97Å | 0.95Å | |
| CAS | CAB | sing | 1.53Å | 1.54Å | |
| CAS | CAK | sing | 1.51Å | 1.52Å | |
| CAS | HAS | sing | 1.09Å | 1.12Å | |
| CAB | HAB1 | sing | 1.09Å | 1.11Å | |
| CAB | HAB2 | sing | 1.09Å | 1.11Å | |
| CAB | HAB3 | sing | 1.09Å | 1.12Å | |
| CAK | CAI | doub | 1.33Å | 1.38Å | |
| CAK | HAK | sing | 1.08Å | 1.10Å | |
| CAI | CAJ | sing | 1.47Å | 1.39Å | |
| CAI | HAI | sing | 1.08Å | 1.10Å | |
| CAJ | CAP | doub | 1.33Å | 1.39Å | |
| CAJ | HAJ | sing | 1.08Å | 1.10Å | |
| CAP | CAA | sing | 1.51Å | 1.54Å | |
| CAP | CAT | sing | 1.51Å | 1.54Å | |
| CAA | HAA1 | sing | 1.09Å | 1.12Å | |
| CAA | HAA2 | sing | 1.09Å | 1.11Å | |
| CAA | HAA3 | sing | 1.09Å | 1.12Å | |
| CAT | CAL | sing | 1.54Å | 1.52Å | |
| CAT | CB | sing | 1.54Å | 1.53Å | |
| CAT | HAT | sing | 1.09Å | 1.12Å | |
| CAL | N | sing | 1.49Å | 1.47Å | |
| CAL | HAL1 | sing | 1.09Å | 1.12Å | |
| CAL | HAL2 | sing | 1.09Å | 1.11Å | |
| N | CA | sing | 1.49Å | 1.47Å | |
| N | HN | sing | 1.01Å | 1.02Å | |
| CA | C | sing | 1.51Å | 1.55Å | |
| CA | CB | sing | 1.55Å | 1.51Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| C | OXT | doub | 1.21Å | 1.24Å | |
| C | O | sing | 1.34Å | 1.23Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| CB | CG | sing | 1.53Å | 1.55Å | |
| CB | HB | sing | 1.09Å | 1.12Å | |
| CG | CD | sing | 1.51Å | 1.55Å | |
| CG | HG1 | sing | 1.09Å | 1.11Å | |
| CG | HG2 | sing | 1.09Å | 1.11Å | |
| CD | OE2 | sing | 1.34Å | 1.24Å | |
| CD | OE1 | doub | 1.21Å | 1.24Å | |
| OE2 | HE2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | CAQ | OAG | 119.5° | 120.0° |
| OAD | CAQ | CAS | 120.8° | 120.0° |
| OAG | CAQ | CAS | 119.7° | 120.0° |
| CAQ | OAG | HAG | 119.5° | 120.0° |
| CAQ | CAS | CAB | 110.4° | 109.4° |
| CAQ | CAS | CAK | 110.5° | 109.5° |
| CAQ | CAS | HAS | 107.3° | 109.5° |
| CAB | CAS | CAK | 106.8° | 109.5° |
| CAB | CAS | HAS | 111.0° | 109.5° |
| CAS | CAB | HAB1 | 111.9° | 109.5° |
| CAS | CAB | HAB2 | 110.4° | 109.5° |
| CAS | CAB | HAB3 | 111.9° | 109.5° |
| CAK | CAS | HAS | 110.9° | 109.5° |
| CAS | CAK | CAI | 122.1° | 120.0° |
| CAS | CAK | HAK | 123.9° | 120.0° |
| HAB1 | CAB | HAB2 | 111.9° | 109.4° |
| HAB1 | CAB | HAB3 | 98.5° | 109.5° |
| HAB2 | CAB | HAB3 | 111.9° | 109.5° |
| CAI | CAK | HAK | 114.0° | 120.0° |
| CAK | CAI | CAJ | 117.4° | 120.0° |
| CAK | CAI | HAI | 121.0° | 120.0° |
| CAJ | CAI | HAI | 121.6° | 120.0° |
| CAI | CAJ | CAP | 123.5° | 120.0° |
| CAI | CAJ | HAJ | 118.3° | 120.0° |
| CAP | CAJ | HAJ | 118.2° | 120.0° |
| CAJ | CAP | CAA | 118.6° | 120.0° |
| CAJ | CAP | CAT | 120.0° | 120.0° |
| CAA | CAP | CAT | 121.4° | 120.0° |
| CAP | CAA | HAA1 | 108.9° | 109.5° |
| CAP | CAA | HAA2 | 118.6° | 109.5° |
| CAP | CAA | HAA3 | 108.9° | 109.5° |
| CAP | CAT | CAL | 110.3° | 110.4° |
| CAP | CAT | CB | 113.5° | 110.3° |
| CAP | CAT | HAT | 104.4° | 110.2° |
| HAA1 | CAA | HAA2 | 108.9° | 109.4° |
| HAA1 | CAA | HAA3 | 101.2° | 109.5° |
| HAA2 | CAA | HAA3 | 108.9° | 109.5° |
| CAL | CAT | CB | 103.5° | 105.2° |
| CAL | CAT | HAT | 114.3° | 110.4° |
| CAT | CAL | N | 105.6° | 104.6° |
| CAT | CAL | HAL1 | 113.7° | 110.4° |
| CAT | CAL | HAL2 | 113.6° | 110.4° |
| CB | CAT | HAT | 111.2° | 110.3° |
| CAT | CB | CA | 100.0° | 104.9° |
| CAT | CB | CG | 114.9° | 110.4° |
| CAT | CB | HB | 112.5° | 110.4° |
| N | CAL | HAL1 | 113.6° | 110.5° |
| N | CAL | HAL2 | 113.7° | 110.4° |
| CAL | N | CA | 107.8° | 104.2° |
| CAL | N | HN | 112.8° | 106.7° |
| HAL1 | CAL | HAL2 | 96.8° | 110.4° |
| CA | N | HN | 112.8° | 106.7° |
| N | CA | C | 111.7° | 110.4° |
| N | CA | CB | 104.3° | 104.6° |
| N | CA | HA | 111.9° | 110.4° |
| C | CA | CB | 110.8° | 110.4° |
| C | CA | HA | 105.5° | 110.3° |
| CA | C | OXT | 121.1° | 120.0° |
| CA | C | O | 119.7° | 120.0° |
| CB | CA | HA | 112.8° | 110.4° |
| CA | CB | CG | 110.0° | 110.3° |
| CA | CB | HB | 117.1° | 110.3° |
| OXT | C | O | 119.2° | 120.0° |
| C | O | HO | 119.6° | 120.0° |
| CG | CB | HB | 102.9° | 110.3° |
| CB | CG | CD | 115.9° | 109.4° |
| CB | CG | HG1 | 109.9° | 109.5° |
| CB | CG | HG2 | 109.9° | 109.5° |
| CD | CG | HG1 | 109.9° | 109.5° |
| CD | CG | HG2 | 109.9° | 109.5° |
| CG | CD | OE2 | 122.4° | 120.0° |
| CG | CD | OE1 | 119.0° | 120.0° |
| HG1 | CG | HG2 | 100.3° | 109.5° |
| OE2 | CD | OE1 | 118.6° | 120.0° |
| CD | OE2 | HE2 | 122.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | CAQ | OAG | CAS | 179.1° | 179.9° |
| OAD | CAQ | OAG | HAG | 180.0° | 0.1° |
| OAD | CAQ | CAS | CAB | 113.2° | 120.0° |
| OAD | CAQ | CAS | CAK | 128.9° | 0.0° |
| OAD | CAQ | CAS | HAS | 7.9° | 120.0° |
| OAG | CAQ | CAS | CAB | 65.9° | 60.0° |
| OAG | CAQ | CAS | CAK | 52.0° | 180.0° |
| OAG | CAQ | CAS | HAS | 173.0° | 59.9° |
| CAS | CAQ | OAG | HAG | 0.8° | 180.0° |
| CAQ | CAS | CAB | CAK | 120.1° | 120.0° |
| CAQ | CAS | CAB | HAS | 118.9° | 120.0° |
| CAQ | CAS | CAK | HAS | 118.9° | 120.0° |
| CAQ | CAS | CAB | HAB1 | 54.7° | 60.0° |
| CAQ | CAS | CAB | HAB2 | 180.0° | 60.0° |
| CAQ | CAS | CAB | HAB3 | 54.7° | 180.0° |
| CAQ | CAS | CAK | CAI | 93.1° | 120.1° |
| CAQ | CAS | CAK | HAK | 86.9° | 60.0° |
| CAB | CAS | CAK | HAS | 121.1° | 120.0° |
| CAS | CAB | HAB1 | HAB2 | 124.5° | 120.0° |
| CAS | CAB | HAB1 | HAB3 | 117.8° | 120.0° |
| CAS | CAB | HAB2 | HAB3 | 125.3° | 120.0° |
| CAB | CAS | CAK | CAI | 146.8° | 120.0° |
| CAB | CAS | CAK | HAK | 33.2° | 59.9° |
| CAK | CAS | CAB | HAB1 | 174.9° | 60.0° |
| CAK | CAS | CAB | HAB2 | 59.9° | 179.9° |
| CAK | CAS | CAB | HAB3 | 65.4° | 60.0° |
| CAS | CAK | CAI | HAK | 180.0° | 179.9° |
| CAS | CAK | CAI | CAJ | 179.6° | 179.9° |
| CAS | CAK | CAI | HAI | 0.3° | 0.0° |
| HAS | CAS | CAB | HAB1 | 64.2° | 180.0° |
| HAS | CAS | CAB | HAB2 | 61.1° | 60.0° |
| HAS | CAS | CAB | HAB3 | 173.6° | 60.0° |
| HAS | CAS | CAK | CAI | 25.8° | 0.1° |
| HAS | CAS | CAK | HAK | 154.2° | 180.0° |
| HAB1 | CAB | HAB2 | HAB3 | 109.4° | 120.0° |
| CAK | CAI | CAJ | HAI | 180.0° | 180.0° |
| CAK | CAI | CAJ | CAP | 179.9° | 174.9° |
| CAK | CAI | CAJ | HAJ | 0.0° | 5.2° |
| HAK | CAK | CAI | CAJ | 0.4° | 0.0° |
| HAK | CAK | CAI | HAI | 179.7° | 179.9° |
| CAI | CAJ | CAP | HAJ | 180.0° | 179.9° |
| CAI | CAJ | CAP | CAA | 179.6° | 174.2° |
| CAI | CAJ | CAP | CAT | 0.5° | 5.8° |
| HAI | CAI | CAJ | CAP | 0.1° | 5.0° |
| HAI | CAI | CAJ | HAJ | 179.9° | 174.9° |
| CAJ | CAP | CAA | CAT | 179.1° | 180.0° |
| CAJ | CAP | CAA | HAA1 | 54.7° | 5.6° |
| CAJ | CAP | CAA | HAA2 | 180.0° | 125.6° |
| CAJ | CAP | CAA | HAA3 | 54.8° | 114.4° |
| CAJ | CAP | CAT | CAL | 158.9° | 142.7° |
| CAJ | CAP | CAT | CB | 85.5° | 101.6° |
| CAJ | CAP | CAT | HAT | 35.7° | 20.5° |
| HAJ | CAJ | CAP | CAA | 0.4° | 5.7° |
| HAJ | CAJ | CAP | CAT | 179.5° | 174.3° |
| CAP | CAA | HAA1 | HAA2 | 130.7° | 120.0° |
| CAP | CAA | HAA1 | HAA3 | 114.6° | 120.0° |
| CAP | CAA | HAA2 | HAA3 | 125.2° | 120.0° |
| CAA | CAP | CAT | CAL | 20.2° | 37.3° |
| CAA | CAP | CAT | CB | 95.3° | 78.4° |
| CAA | CAP | CAT | HAT | 143.4° | 159.5° |
| CAT | CAP | CAA | HAA1 | 126.1° | 174.4° |
| CAT | CAP | CAA | HAA2 | 0.9° | 54.4° |
| CAT | CAP | CAA | HAA3 | 124.4° | 65.6° |
| CAP | CAT | CAL | CB | 121.7° | 119.0° |
| CAP | CAT | CAL | HAT | 117.3° | 122.1° |
| CAP | CAT | CB | HAT | 117.4° | 122.0° |
| CAP | CAT | CAL | N | 147.1° | 142.7° |
| CAP | CAT | CAL | HAL1 | 21.9° | 98.4° |
| CAP | CAT | CAL | HAL2 | 87.6° | 24.0° |
| CAP | CAT | CB | CA | 160.1° | 118.9° |
| CAP | CAT | CB | CG | 42.4° | 0.0° |
| CAP | CAT | CB | HB | 74.9° | 122.2° |
| HAA1 | CAA | HAA2 | HAA3 | 109.5° | 120.0° |
| CAL | CAT | CB | HAT | 123.1° | 119.0° |
| CAT | CAL | N | HAL1 | 125.3° | 118.8° |
| CAT | CAL | N | HAL2 | 125.3° | 118.8° |
| CAT | CAL | HAL1 | HAL2 | 119.6° | 122.4° |
| CAT | CAL | N | CA | 0.6° | 39.5° |
| CAT | CAL | N | HN | 124.7° | 152.2° |
| CAL | CAT | CB | CA | 40.6° | 0.1° |
| CAL | CAT | CB | CG | 77.1° | 119.0° |
| CAL | CAT | CB | HB | 165.6° | 118.8° |
| CB | CAT | CAL | N | 25.4° | 23.8° |
| CB | CAT | CAL | HAL1 | 99.8° | 142.6° |
| CB | CAT | CAL | HAL2 | 150.7° | 95.0° |
| CAT | CB | CA | N | 41.3° | 23.9° |
| CAT | CB | CA | C | 79.0° | 142.8° |
| CAT | CB | CA | CG | 121.2° | 118.9° |
| CAT | CB | CA | HB | 121.8° | 118.9° |
| CAT | CB | CA | HA | 163.0° | 94.9° |
| CAT | CB | CG | HB | 122.6° | 122.3° |
| CAT | CB | CG | CD | 157.5° | 177.1° |
| CAT | CB | CG | HG1 | 32.2° | 62.8° |
| CAT | CB | CG | HG2 | 77.2° | 57.2° |
| HAT | CAT | CAL | N | 95.6° | 95.2° |
| HAT | CAT | CAL | HAL1 | 139.2° | 23.7° |
| HAT | CAT | CAL | HAL2 | 29.7° | 146.0° |
| HAT | CAT | CB | CA | 82.5° | 119.1° |
| HAT | CAT | CB | CG | 159.8° | 122.1° |
| HAT | CAT | CB | HB | 42.5° | 0.2° |
| N | CAL | HAL1 | HAL2 | 119.6° | 122.4° |
| CAL | N | CA | HN | 125.3° | 112.7° |
| CAL | N | CA | C | 93.0° | 158.4° |
| CAL | N | CA | CB | 26.7° | 39.5° |
| CAL | N | CA | HA | 149.0° | 79.3° |
| HAL1 | CAL | N | CA | 125.8° | 158.3° |
| HAL1 | CAL | N | HN | 0.5° | 89.0° |
| HAL2 | CAL | N | CA | 124.7° | 79.3° |
| HAL2 | CAL | N | HN | 110.0° | 33.4° |
| N | CA | C | CB | 115.8° | 115.2° |
| N | CA | C | HA | 121.8° | 122.4° |
| N | CA | CB | HA | 121.7° | 118.8° |
| N | CA | C | OXT | 23.5° | 34.9° |
| N | CA | C | O | 157.3° | 145.1° |
| N | CA | CB | CG | 80.0° | 142.9° |
| N | CA | CB | HB | 163.1° | 95.0° |
| HN | N | CA | C | 141.8° | 88.9° |
| HN | N | CA | CB | 98.5° | 152.2° |
| HN | N | CA | HA | 23.7° | 33.4° |
| C | CA | CB | HA | 118.0° | 122.3° |
| CA | C | OXT | O | 179.2° | 180.0° |
| CA | C | O | HO | 180.0° | 180.0° |
| C | CA | CB | CG | 159.7° | 98.3° |
| C | CA | CB | HB | 42.7° | 23.8° |
| CB | CA | C | OXT | 139.3° | 80.3° |
| CB | CA | C | O | 41.5° | 99.7° |
| CA | CB | CG | HB | 125.6° | 122.2° |
| CA | CB | CG | CD | 90.6° | 67.3° |
| CA | CB | CG | HG1 | 144.1° | 52.7° |
| CA | CB | CG | HG2 | 34.7° | 172.7° |
| HA | CA | C | OXT | 98.3° | 157.3° |
| HA | CA | C | O | 80.8° | 22.7° |
| HA | CA | CB | CG | 41.7° | 24.0° |
| HA | CA | CB | HB | 75.3° | 146.2° |
| OXT | C | O | HO | 0.9° | 0.0° |
| CB | CG | CD | HG1 | 125.3° | 120.0° |
| CB | CG | CD | HG2 | 125.3° | 120.0° |
| CB | CG | HG1 | HG2 | 115.6° | 120.0° |
| CB | CG | CD | OE2 | 15.1° | 170.4° |
| CB | CG | CD | OE1 | 166.2° | 9.7° |
| HB | CB | CG | CD | 35.0° | 54.8° |
| HB | CB | CG | HG1 | 90.3° | 174.8° |
| HB | CB | CG | HG2 | 160.2° | 65.2° |
| CD | CG | HG1 | HG2 | 115.7° | 120.0° |
| CG | CD | OE2 | OE1 | 178.7° | 180.0° |
| CG | CD | OE2 | HE2 | 180.0° | 180.0° |
| HG1 | CG | CD | OE2 | 110.2° | 50.4° |
| HG1 | CG | CD | OE1 | 68.5° | 129.6° |
| HG2 | CG | CD | OE2 | 140.4° | 69.6° |
| HG2 | CG | CD | OE1 | 41.0° | 110.3° |
| OE1 | CD | OE2 | HE2 | 1.3° | 0.1° |
