NBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.44Å | 1.46Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| CA | CB | sing | 1.54Å | 1.53Å | |
| CA | C | sing | 1.52Å | 1.49Å | |
| CA | HA | sing | 1.10Å | 1.10Å | |
| CB | CQ1 | sing | 1.49Å | 1.52Å | |
| CB | HB2 | sing | 1.10Å | 1.09Å | |
| CB | HB3 | sing | 1.10Å | 1.09Å | |
| CQ1 | CQ2 | doub | 1.39Å | 1.41Å | Aromatic |
| CQ1 | CQ6 | sing | 1.39Å | 1.41Å | Aromatic |
| CQ2 | OQ2 | sing | 1.36Å | 1.33Å | |
| CQ2 | CQ3 | sing | 1.39Å | 1.39Å | Aromatic |
| OQ2 | HQ2 | sing | 0.97Å | 0.95Å | |
| CQ3 | CQ4 | doub | 1.40Å | 1.39Å | Aromatic |
| CQ3 | HQ3 | sing | 1.09Å | 1.08Å | |
| CQ4 | OQ4 | sing | 1.36Å | 1.34Å | |
| CQ4 | CQ5 | sing | 1.40Å | 1.38Å | Aromatic |
| OQ4 | HQ4 | sing | 0.97Å | 0.95Å | |
| CQ5 | CQ6 | doub | 1.40Å | 1.40Å | Aromatic |
| CQ5 | NQ5 | sing | 1.40Å | 1.36Å | |
| CQ6 | HQ6 | sing | 1.09Å | 1.08Å | |
| NQ5 | CAD | sing | 1.37Å | 1.32Å | |
| NQ5 | HQ5 | sing | 1.01Å | 1.00Å | |
| CAD | CAC | doub | 1.34Å | 1.35Å | |
| CAD | CAE | sing | 1.51Å | 1.52Å | |
| CAC | CAB | sing | 1.48Å | 1.46Å | |
| CAC | HAC | sing | 1.09Å | 1.07Å | |
| CAB | OAA | doub | 1.23Å | 1.23Å | |
| CAB | HAB | sing | 1.10Å | 1.07Å | |
| CAE | OAF | sing | 1.43Å | 1.43Å | |
| CAE | HAE1 | sing | 1.10Å | 1.09Å | |
| CAE | HAE2 | sing | 1.10Å | 1.09Å | |
| OAF | CAG | sing | 1.36Å | 1.37Å | |
| CAG | CAP | doub | 1.39Å | 1.40Å | Aromatic |
| CAG | CAH | sing | 1.40Å | 1.39Å | Aromatic |
| CAP | CAO | sing | 1.40Å | 1.38Å | Aromatic |
| CAP | HAP | sing | 1.09Å | 1.08Å | |
| CAO | CAN | doub | 1.40Å | 1.37Å | Aromatic |
| CAO | HAO | sing | 1.09Å | 1.08Å | |
| CAN | CAM | sing | 1.40Å | 1.40Å | Aromatic |
| CAN | CAI | sing | 1.42Å | 1.40Å | Aromatic |
| CAM | CAL | doub | 1.40Å | 1.38Å | Aromatic |
| CAM | HAM | sing | 1.09Å | 1.08Å | |
| CAI | CAH | doub | 1.40Å | 1.40Å | Aromatic |
| CAI | CAJ | sing | 1.40Å | 1.38Å | Aromatic |
| CAH | HAH | sing | 1.09Å | 1.08Å | |
| CAJ | CAK | doub | 1.40Å | 1.40Å | Aromatic |
| CAJ | HAJ | sing | 1.09Å | 1.08Å | |
| CAK | CAL | sing | 1.39Å | 1.40Å | Aromatic |
| CAK | HAK | sing | 1.09Å | 1.08Å | |
| CAL | HAL | sing | 1.09Å | 1.08Å | |
| C | OXT | sing | 1.35Å | 1.22Å | |
| C | O | doub | 1.23Å | 28.30Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 112.9° | 119.0° |
| CA | N | H2 | 110.9° | 119.0° |
| N | CA | CB | 112.9° | 111.0° |
| N | CA | C | 111.7° | 111.1° |
| N | CA | HA | 109.8° | 106.2° |
| H | N | H2 | 110.9° | 120.6° |
| CB | CA | C | 104.9° | 110.5° |
| CB | CA | HA | 107.9° | 111.0° |
| CA | CB | CQ1 | 112.9° | 113.5° |
| CA | CB | HB2 | 109.2° | 109.6° |
| CA | CB | HB3 | 108.9° | 109.4° |
| C | CA | HA | 109.4° | 106.9° |
| CA | C | OXT | 120.6° | 114.8° |
| CA | C | O | 46.8° | 123.0° |
| CQ1 | CB | HB2 | 109.3° | 108.9° |
| CQ1 | CB | HB3 | 109.0° | 110.6° |
| CB | CQ1 | CQ2 | 120.8° | 120.7° |
| CB | CQ1 | CQ6 | 119.8° | 119.3° |
| HB2 | CB | HB3 | 107.4° | 104.5° |
| CQ2 | CQ1 | CQ6 | 119.4° | 120.0° |
| CQ1 | CQ2 | OQ2 | 122.0° | 120.8° |
| CQ1 | CQ2 | CQ3 | 119.6° | 120.0° |
| CQ1 | CQ6 | CQ5 | 120.3° | 120.5° |
| CQ1 | CQ6 | HQ6 | 120.0° | 119.9° |
| OQ2 | CQ2 | CQ3 | 118.4° | 119.2° |
| CQ2 | OQ2 | HQ2 | 122.0° | 110.3° |
| CQ2 | CQ3 | CQ4 | 120.5° | 120.0° |
| CQ2 | CQ3 | HQ3 | 119.8° | 120.0° |
| CQ4 | CQ3 | HQ3 | 119.7° | 120.0° |
| CQ3 | CQ4 | OQ4 | 121.0° | 119.1° |
| CQ3 | CQ4 | CQ5 | 120.8° | 120.5° |
| OQ4 | CQ4 | CQ5 | 118.1° | 120.4° |
| CQ4 | OQ4 | HQ4 | 121.0° | 110.2° |
| CQ4 | CQ5 | CQ6 | 119.4° | 119.0° |
| CQ4 | CQ5 | NQ5 | 113.1° | 121.1° |
| CQ6 | CQ5 | NQ5 | 127.3° | 119.9° |
| CQ5 | CQ6 | HQ6 | 119.7° | 119.6° |
| CQ5 | NQ5 | CAD | 129.2° | 128.2° |
| CQ5 | NQ5 | HQ5 | 117.2° | 117.2° |
| CAD | NQ5 | HQ5 | 110.7° | 114.6° |
| NQ5 | CAD | CAC | 118.2° | 126.5° |
| NQ5 | CAD | CAE | 116.0° | 114.8° |
| CAC | CAD | CAE | 125.1° | 118.6° |
| CAD | CAC | CAB | 125.2° | 123.7° |
| CAD | CAC | HAC | 118.8° | 120.9° |
| CAD | CAE | OAF | 113.1° | 109.4° |
| CAD | CAE | HAE1 | 107.9° | 112.4° |
| CAD | CAE | HAE2 | 111.0° | 110.2° |
| CAB | CAC | HAC | 115.9° | 115.4° |
| CAC | CAB | OAA | 117.9° | 121.7° |
| CAC | CAB | HAB | 121.9° | 117.1° |
| OAA | CAB | HAB | 120.2° | 121.3° |
| OAF | CAE | HAE1 | 106.7° | 108.0° |
| OAF | CAE | HAE2 | 112.0° | 108.7° |
| CAE | OAF | CAG | 122.9° | 117.0° |
| HAE1 | CAE | HAE2 | 105.5° | 108.0° |
| OAF | CAG | CAP | 118.6° | 120.0° |
| OAF | CAG | CAH | 121.3° | 119.9° |
| CAP | CAG | CAH | 120.1° | 120.0° |
| CAG | CAP | CAO | 121.3° | 120.1° |
| CAG | CAP | HAP | 121.4° | 120.4° |
| CAG | CAH | CAI | 118.3° | 120.7° |
| CAG | CAH | HAH | 120.9° | 119.1° |
| CAO | CAP | HAP | 117.3° | 119.6° |
| CAP | CAO | CAN | 119.1° | 120.7° |
| CAP | CAO | HAO | 120.2° | 118.8° |
| CAN | CAO | HAO | 120.7° | 120.5° |
| CAO | CAN | CAM | 116.8° | 121.5° |
| CAO | CAN | CAI | 120.6° | 119.3° |
| CAM | CAN | CAI | 122.5° | 119.3° |
| CAN | CAM | CAL | 118.3° | 120.7° |
| CAN | CAM | HAM | 121.0° | 120.5° |
| CAN | CAI | CAH | 120.6° | 119.3° |
| CAN | CAI | CAJ | 118.6° | 119.3° |
| CAL | CAM | HAM | 120.7° | 118.8° |
| CAM | CAL | CAK | 119.8° | 120.0° |
| CAM | CAL | HAL | 119.9° | 119.9° |
| CAH | CAI | CAJ | 120.8° | 121.4° |
| CAI | CAH | HAH | 120.9° | 120.2° |
| CAI | CAJ | CAK | 119.3° | 120.6° |
| CAI | CAJ | HAJ | 120.5° | 120.5° |
| CAK | CAJ | HAJ | 120.2° | 118.8° |
| CAJ | CAK | CAL | 121.5° | 120.0° |
| CAJ | CAK | HAK | 119.3° | 119.9° |
| CAL | CAK | HAK | 119.2° | 120.0° |
| CAK | CAL | HAL | 120.3° | 120.0° |
| OXT | C | O | 93.4° | 122.2° |
| C | OXT | HXT | 120.6° | 114.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 125.2° | 166.3° |
| N | CA | CB | C | 121.9° | 123.7° |
| N | CA | CB | HA | 121.5° | 117.9° |
| N | CA | C | HA | 121.8° | 115.5° |
| N | CA | CB | CQ1 | 50.3° | 157.8° |
| N | CA | CB | HB2 | 172.1° | 35.8° |
| N | CA | CB | HB3 | 70.9° | 78.2° |
| N | CA | C | OXT | 37.9° | 145.1° |
| N | CA | C | O | 24.5° | 34.6° |
| H | N | CA | CB | 180.0° | 111.1° |
| H | N | CA | C | 62.1° | 125.5° |
| H | N | CA | HA | 59.5° | 9.7° |
| H2 | N | CA | CB | 54.7° | 55.4° |
| H2 | N | CA | C | 172.7° | 68.0° |
| H2 | N | CA | HA | 65.7° | 176.2° |
| CB | CA | C | HA | 115.5° | 120.9° |
| CA | CB | CQ1 | HB2 | 121.7° | 122.4° |
| CA | CB | CQ1 | HB3 | 121.2° | 123.4° |
| CA | CB | HB2 | HB3 | 118.0° | 117.1° |
| CA | CB | CQ1 | CQ2 | 82.0° | 89.9° |
| CA | CB | CQ1 | CQ6 | 98.8° | 90.1° |
| CB | CA | C | OXT | 84.8° | 91.3° |
| CB | CA | C | O | 147.2° | 89.1° |
| C | CA | CB | CQ1 | 172.2° | 78.5° |
| C | CA | CB | HB2 | 66.0° | 159.5° |
| C | CA | CB | HB3 | 51.0° | 45.5° |
| CA | C | OXT | O | 40.4° | 179.6° |
| CA | C | OXT | HXT | 180.0° | 179.6° |
| HA | CA | CB | CQ1 | 71.2° | 39.9° |
| HA | CA | CB | HB2 | 50.6° | 82.1° |
| HA | CA | CB | HB3 | 167.6° | 164.0° |
| HA | CA | C | OXT | 159.7° | 29.6° |
| HA | CA | C | O | 97.3° | 150.0° |
| CQ1 | CB | HB2 | HB3 | 118.1° | 118.2° |
| CB | CQ1 | CQ2 | CQ6 | 179.3° | 180.0° |
| CB | CQ1 | CQ2 | OQ2 | 0.7° | 0.1° |
| CB | CQ1 | CQ2 | CQ3 | 179.9° | 180.0° |
| CB | CQ1 | CQ6 | CQ5 | 178.6° | 180.0° |
| CB | CQ1 | CQ6 | HQ6 | 0.4° | 0.0° |
| HB2 | CB | CQ1 | CQ2 | 39.7° | 32.5° |
| HB2 | CB | CQ1 | CQ6 | 139.5° | 147.6° |
| HB3 | CB | CQ1 | CQ2 | 156.9° | 146.7° |
| HB3 | CB | CQ1 | CQ6 | 22.4° | 33.3° |
| CQ1 | CQ2 | OQ2 | CQ3 | 179.2° | 179.9° |
| CQ1 | CQ2 | OQ2 | HQ2 | 180.0° | 176.4° |
| CQ1 | CQ2 | CQ3 | CQ4 | 0.0° | 0.0° |
| CQ1 | CQ2 | CQ3 | HQ3 | 178.7° | 180.0° |
| CQ2 | CQ1 | CQ6 | CQ5 | 2.1° | 0.0° |
| CQ2 | CQ1 | CQ6 | HQ6 | 179.7° | 180.0° |
| CQ6 | CQ1 | CQ2 | OQ2 | 180.0° | 180.0° |
| CQ6 | CQ1 | CQ2 | CQ3 | 0.8° | 0.1° |
| CQ1 | CQ6 | CQ5 | CQ4 | 2.5° | 0.0° |
| CQ1 | CQ6 | CQ5 | HQ6 | 178.2° | 180.0° |
| CQ1 | CQ6 | CQ5 | NQ5 | 176.7° | 179.9° |
| OQ2 | CQ2 | CQ3 | CQ4 | 179.2° | 179.9° |
| OQ2 | CQ2 | CQ3 | HQ3 | 0.5° | 0.1° |
| CQ3 | CQ2 | OQ2 | HQ2 | 0.8° | 3.5° |
| CQ2 | CQ3 | CQ4 | HQ3 | 178.7° | 180.0° |
| CQ2 | CQ3 | CQ4 | OQ4 | 179.4° | 180.0° |
| CQ2 | CQ3 | CQ4 | CQ5 | 0.4° | 0.0° |
| CQ3 | CQ4 | OQ4 | CQ5 | 179.0° | 179.9° |
| CQ3 | CQ4 | OQ4 | HQ4 | 180.0° | 138.9° |
| CQ3 | CQ4 | CQ5 | CQ6 | 1.7° | 0.1° |
| CQ3 | CQ4 | CQ5 | NQ5 | 176.6° | 180.0° |
| HQ3 | CQ3 | CQ4 | OQ4 | 0.6° | 0.0° |
| HQ3 | CQ3 | CQ4 | CQ5 | 178.3° | 179.9° |
| OQ4 | CQ4 | CQ5 | CQ6 | 179.3° | 180.0° |
| OQ4 | CQ4 | CQ5 | NQ5 | 4.4° | 0.1° |
| CQ5 | CQ4 | OQ4 | HQ4 | 1.0° | 41.2° |
| CQ4 | CQ5 | CQ6 | NQ5 | 174.2° | 179.9° |
| CQ4 | CQ5 | CQ6 | HQ6 | 179.3° | 179.9° |
| CQ4 | CQ5 | NQ5 | CAD | 149.4° | 179.9° |
| CQ4 | CQ5 | NQ5 | HQ5 | 9.7° | 0.1° |
| CQ6 | CQ5 | NQ5 | CAD | 25.1° | 0.0° |
| CQ6 | CQ5 | NQ5 | HQ5 | 175.8° | 180.0° |
| NQ5 | CQ5 | CQ6 | HQ6 | 5.1° | 0.0° |
| CQ5 | NQ5 | CAD | HQ5 | 160.1° | 180.0° |
| CQ5 | NQ5 | CAD | CAC | 30.0° | 0.0° |
| CQ5 | NQ5 | CAD | CAE | 158.7° | 179.0° |
| NQ5 | CAD | CAC | CAE | 170.4° | 179.0° |
| NQ5 | CAD | CAC | CAB | 176.1° | 179.0° |
| NQ5 | CAD | CAC | HAC | 6.0° | 0.9° |
| NQ5 | CAD | CAE | OAF | 60.2° | 0.9° |
| NQ5 | CAD | CAE | HAE1 | 57.7° | 120.8° |
| NQ5 | CAD | CAE | HAE2 | 172.9° | 118.6° |
| HQ5 | NQ5 | CAD | CAC | 130.1° | 180.0° |
| HQ5 | NQ5 | CAD | CAE | 41.1° | 1.0° |
| CAD | CAC | CAB | HAC | 177.9° | 179.9° |
| CAD | CAC | CAB | OAA | 167.2° | 179.9° |
| CAD | CAC | CAB | HAB | 13.4° | 0.0° |
| CAC | CAD | CAE | OAF | 129.2° | 180.0° |
| CAC | CAD | CAE | HAE1 | 112.9° | 60.0° |
| CAC | CAD | CAE | HAE2 | 2.3° | 60.5° |
| CAE | CAD | CAC | CAB | 5.7° | 0.0° |
| CAE | CAD | CAC | HAC | 176.4° | 179.9° |
| CAD | CAE | OAF | HAE1 | 118.5° | 122.6° |
| CAD | CAE | OAF | HAE2 | 126.4° | 120.4° |
| CAD | CAE | HAE1 | HAE2 | 118.8° | 121.8° |
| CAD | CAE | OAF | CAG | 95.0° | 152.6° |
| CAC | CAB | OAA | HAB | 179.5° | 179.9° |
| HAC | CAC | CAB | OAA | 14.9° | 0.2° |
| HAC | CAC | CAB | HAB | 164.6° | 179.9° |
| OAF | CAE | HAE1 | HAE2 | 119.3° | 117.4° |
| CAE | OAF | CAG | CAP | 3.6° | 30.0° |
| CAE | OAF | CAG | CAH | 177.0° | 149.9° |
| HAE1 | CAE | OAF | CAG | 146.4° | 30.0° |
| HAE2 | CAE | OAF | CAG | 31.4° | 87.0° |
| OAF | CAG | CAP | CAH | 179.4° | 179.9° |
| OAF | CAG | CAP | CAO | 180.0° | 179.9° |
| OAF | CAG | CAP | HAP | 0.6° | 0.1° |
| OAF | CAG | CAH | CAI | 179.6° | 179.8° |
| OAF | CAG | CAH | HAH | 0.3° | 0.0° |
| CAG | CAP | CAO | HAP | 179.4° | 179.9° |
| CAG | CAP | CAO | CAN | 0.6° | 0.0° |
| CAG | CAP | CAO | HAO | 179.7° | 179.9° |
| CAP | CAG | CAH | CAI | 0.2° | 0.1° |
| CAP | CAG | CAH | HAH | 179.7° | 179.9° |
| CAH | CAG | CAP | CAO | 0.6° | 0.0° |
| CAH | CAG | CAP | HAP | 180.0° | 179.9° |
| CAG | CAH | CAI | CAN | 0.1° | 0.1° |
| CAG | CAH | CAI | HAH | 179.9° | 179.8° |
| CAG | CAH | CAI | CAJ | 179.7° | 180.0° |
| CAP | CAO | CAN | HAO | 179.7° | 179.9° |
| CAP | CAO | CAN | CAM | 179.8° | 180.0° |
| CAP | CAO | CAN | CAI | 0.2° | 0.0° |
| HAP | CAP | CAO | CAN | 180.0° | 179.9° |
| HAP | CAP | CAO | HAO | 0.3° | 0.1° |
| CAO | CAN | CAM | CAI | 179.5° | 180.0° |
| CAO | CAN | CAM | CAL | 179.9° | 180.0° |
| CAO | CAN | CAM | HAM | 0.8° | 0.0° |
| CAO | CAN | CAI | CAH | 0.1° | 0.0° |
| CAO | CAN | CAI | CAJ | 179.7° | 179.9° |
| HAO | CAO | CAN | CAM | 0.5° | 0.0° |
| HAO | CAO | CAN | CAI | 179.9° | 179.9° |
| CAN | CAM | CAL | HAM | 179.1° | 180.0° |
| CAM | CAN | CAI | CAH | 179.4° | 179.9° |
| CAM | CAN | CAI | CAJ | 0.2° | 0.0° |
| CAN | CAM | CAL | CAK | 0.8° | 0.0° |
| CAN | CAM | CAL | HAL | 179.7° | 179.9° |
| CAI | CAN | CAM | CAL | 0.6° | 0.0° |
| CAI | CAN | CAM | HAM | 179.7° | 180.0° |
| CAN | CAI | CAH | CAJ | 179.6° | 179.9° |
| CAN | CAI | CAH | HAH | 179.9° | 179.9° |
| CAN | CAI | CAJ | CAK | 0.1° | 0.0° |
| CAN | CAI | CAJ | HAJ | 179.9° | 180.0° |
| CAM | CAL | CAK | CAJ | 0.8° | 0.0° |
| CAM | CAL | CAK | HAL | 179.5° | 179.9° |
| CAM | CAL | CAK | HAK | 180.0° | 180.0° |
| HAM | CAM | CAL | CAK | 180.0° | 180.0° |
| HAM | CAM | CAL | HAL | 0.5° | 0.1° |
| CAH | CAI | CAJ | CAK | 179.5° | 180.0° |
| CAH | CAI | CAJ | HAJ | 0.3° | 0.1° |
| CAJ | CAI | CAH | HAH | 0.4° | 0.2° |
| CAI | CAJ | CAK | HAJ | 179.8° | 180.0° |
| CAI | CAJ | CAK | CAL | 0.4° | 0.0° |
| CAI | CAJ | CAK | HAK | 179.6° | 179.9° |
| CAJ | CAK | CAL | HAK | 179.2° | 180.0° |
| CAJ | CAK | CAL | HAL | 179.7° | 179.9° |
| HAJ | CAJ | CAK | CAL | 179.8° | 180.0° |
| HAJ | CAJ | CAK | HAK | 0.6° | 0.0° |
| HAK | CAK | CAL | HAL | 0.5° | 0.0° |
| O | C | OXT | HXT | 139.6° | 0.0° |
