MBQ
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 | 1.50Å | |
| 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 | 1.40Å | Aromatic |
| CQ1 | CQ6 | sing | 1.40Å | 1.40Å | Aromatic |
| CQ2 | OQ2 | sing | 1.36Å | 1.34Å | |
| CQ2 | CQ3 | sing | 1.40Å | 1.40Å | Aromatic |
| OQ2 | HQ2 | sing | 0.97Å | 0.95Å | |
| CQ3 | CQ4 | doub | 1.39Å | 1.40Å | Aromatic |
| CQ3 | HQ3 | sing | 1.09Å | 1.08Å | |
| CQ4 | OQ4 | sing | 1.36Å | 1.33Å | |
| CQ4 | CQ5 | sing | 1.40Å | 1.39Å | Aromatic |
| OQ4 | HQ4 | sing | 0.97Å | 0.95Å | |
| CQ5 | CQ6 | doub | 1.40Å | 1.40Å | Aromatic |
| CQ5 | NQ5 | sing | 1.40Å | 1.37Å | |
| CQ6 | HQ6 | sing | 1.09Å | 1.08Å | |
| NQ5 | CAD | sing | 1.37Å | 1.34Å | |
| NQ5 | HQ5 | sing | 1.01Å | 1.01Å | |
| CAD | CAC | doub | 1.35Å | 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 | 1.22Å | |
| CAB | HAB | sing | 1.10Å | 1.08Å | |
| CAE | OAF | sing | 1.42Å | 1.43Å | |
| CAE | HAE1 | sing | 1.10Å | 1.09Å | |
| CAE | HAE2 | sing | 1.10Å | 1.09Å | |
| OAF | CAG | sing | 1.37Å | 1.37Å | |
| CAG | CAM | doub | 1.39Å | 1.40Å | Aromatic |
| CAG | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | CAL | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | HAM | sing | 1.09Å | 1.08Å | |
| CAL | CAJ | doub | 1.39Å | 1.40Å | Aromatic |
| CAL | HAL | sing | 1.09Å | 1.08Å | |
| CAJ | CAK | sing | 1.49Å | 1.51Å | |
| CAJ | CAI | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | HAK3 | sing | 1.10Å | 1.06Å | |
| CAK | HAK2 | sing | 1.10Å | 1.06Å | |
| CAK | HAK1 | sing | 1.10Å | 1.06Å | |
| CAI | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.09Å | 1.08Å | |
| CAH | HAH | sing | 1.09Å | 1.08Å | |
| C | OXT | sing | 1.35Å | 1.21Å | |
| C | O | doub | 1.23Å | 28.17Å | |
| HXT | OXT | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 112.1° | 119.1° |
| CA | N | H2 | 111.2° | 119.0° |
| N | CA | CB | 112.1° | 110.9° |
| N | CA | C | 111.1° | 111.1° |
| N | CA | HA | 110.6° | 106.2° |
| H | N | H2 | 111.3° | 120.6° |
| CB | CA | C | 104.0° | 110.5° |
| CB | CA | HA | 108.7° | 111.0° |
| CA | CB | CQ1 | 115.2° | 113.6° |
| CA | CB | HB2 | 108.7° | 109.7° |
| CA | CB | HB3 | 108.7° | 109.3° |
| C | CA | HA | 110.0° | 106.9° |
| CA | C | OXT | 120.6° | 114.9° |
| CA | C | O | 46.1° | 122.9° |
| CQ1 | CB | HB2 | 109.1° | 108.8° |
| CQ1 | CB | HB3 | 108.0° | 110.6° |
| CB | CQ1 | CQ2 | 120.3° | 120.7° |
| CB | CQ1 | CQ6 | 119.4° | 119.3° |
| HB2 | CB | HB3 | 106.8° | 104.5° |
| CQ2 | CQ1 | CQ6 | 120.3° | 120.0° |
| CQ1 | CQ2 | OQ2 | 120.5° | 120.8° |
| CQ1 | CQ2 | CQ3 | 119.4° | 120.0° |
| CQ1 | CQ6 | CQ5 | 120.5° | 120.5° |
| CQ1 | CQ6 | HQ6 | 119.9° | 119.9° |
| OQ2 | CQ2 | CQ3 | 120.0° | 119.2° |
| CQ2 | OQ2 | HQ2 | 120.5° | 110.1° |
| CQ2 | CQ3 | CQ4 | 119.7° | 120.0° |
| CQ2 | CQ3 | HQ3 | 120.0° | 120.0° |
| CQ4 | CQ3 | HQ3 | 120.3° | 120.0° |
| CQ3 | CQ4 | OQ4 | 119.9° | 119.1° |
| CQ3 | CQ4 | CQ5 | 121.4° | 120.5° |
| OQ4 | CQ4 | CQ5 | 118.7° | 120.4° |
| CQ4 | OQ4 | HQ4 | 119.9° | 110.2° |
| CQ4 | CQ5 | CQ6 | 118.6° | 119.0° |
| CQ4 | CQ5 | NQ5 | 118.1° | 121.1° |
| CQ6 | CQ5 | NQ5 | 123.2° | 119.9° |
| CQ5 | CQ6 | HQ6 | 119.5° | 119.6° |
| CQ5 | NQ5 | CAD | 128.2° | 128.3° |
| CQ5 | NQ5 | HQ5 | 115.7° | 117.2° |
| CAD | NQ5 | HQ5 | 116.1° | 114.6° |
| NQ5 | CAD | CAC | 121.8° | 126.5° |
| NQ5 | CAD | CAE | 115.9° | 114.8° |
| CAC | CAD | CAE | 122.3° | 118.7° |
| CAD | CAC | CAB | 122.8° | 123.7° |
| CAD | CAC | HAC | 119.4° | 121.0° |
| CAD | CAE | OAF | 110.7° | 109.4° |
| CAD | CAE | HAE1 | 108.8° | 112.3° |
| CAD | CAE | HAE2 | 111.9° | 110.2° |
| CAB | CAC | HAC | 117.8° | 115.4° |
| CAC | CAB | OAA | 118.6° | 121.7° |
| CAC | CAB | HAB | 119.8° | 117.1° |
| OAA | CAB | HAB | 121.6° | 121.3° |
| OAF | CAE | HAE1 | 108.4° | 108.0° |
| OAF | CAE | HAE2 | 110.2° | 108.8° |
| CAE | OAF | CAG | 131.6° | 116.8° |
| HAE1 | CAE | HAE2 | 106.8° | 107.9° |
| OAF | CAG | CAM | 122.0° | 119.7° |
| OAF | CAG | CAH | 118.4° | 119.6° |
| CAM | CAG | CAH | 119.6° | 120.7° |
| CAG | CAM | CAL | 119.7° | 119.7° |
| CAG | CAM | HAM | 120.9° | 120.7° |
| CAG | CAH | CAI | 120.9° | 119.6° |
| CAG | CAH | HAH | 119.5° | 120.7° |
| CAL | CAM | HAM | 119.4° | 119.7° |
| CAM | CAL | CAJ | 120.6° | 120.0° |
| CAM | CAL | HAL | 119.7° | 119.5° |
| CAJ | CAL | HAL | 119.7° | 120.5° |
| CAL | CAJ | CAK | 120.8° | 120.0° |
| CAL | CAJ | CAI | 119.5° | 120.0° |
| CAK | CAJ | CAI | 119.7° | 120.0° |
| CAJ | CAK | HAK3 | 109.5° | 110.4° |
| CAJ | CAK | HAK2 | 109.5° | 111.2° |
| CAJ | CAK | HAK1 | 109.4° | 111.3° |
| CAJ | CAI | CAH | 119.8° | 120.0° |
| CAJ | CAI | HAI | 120.0° | 120.5° |
| HAK3 | CAK | HAK2 | 109.5° | 108.5° |
| HAK3 | CAK | HAK1 | 109.4° | 108.5° |
| HAK2 | CAK | HAK1 | 109.5° | 106.8° |
| CAH | CAI | HAI | 120.2° | 119.5° |
| CAI | CAH | HAH | 119.6° | 119.7° |
| OXT | C | O | 92.6° | 122.2° |
| C | OXT | HXT | 109.5° | 114.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 125.3° | 166.4° |
| N | CA | CB | C | 120.2° | 123.7° |
| N | CA | CB | HA | 122.6° | 117.8° |
| N | CA | C | HA | 122.9° | 115.5° |
| N | CA | CB | CQ1 | 47.9° | 157.8° |
| N | CA | CB | HB2 | 170.6° | 35.8° |
| N | CA | CB | HB3 | 73.5° | 78.2° |
| N | CA | C | OXT | 34.9° | 145.1° |
| N | CA | C | O | 25.4° | 34.6° |
| H | N | CA | CB | 180.0° | 89.0° |
| H | N | CA | C | 64.0° | 34.4° |
| H | N | CA | HA | 58.5° | 150.3° |
| H2 | N | CA | CB | 54.7° | 104.4° |
| H2 | N | CA | C | 170.7° | 132.2° |
| H2 | N | CA | HA | 66.8° | 16.3° |
| CB | CA | C | HA | 116.3° | 120.9° |
| CA | CB | CQ1 | HB2 | 122.6° | 122.5° |
| CA | CB | CQ1 | HB3 | 121.7° | 123.3° |
| CA | CB | HB2 | HB3 | 117.1° | 117.1° |
| CA | CB | CQ1 | CQ2 | 85.1° | 89.9° |
| CA | CB | CQ1 | CQ6 | 95.9° | 90.0° |
| CB | CA | C | OXT | 86.0° | 91.3° |
| CB | CA | C | O | 146.3° | 89.1° |
| C | CA | CB | CQ1 | 168.0° | 78.4° |
| C | CA | CB | HB2 | 69.2° | 159.5° |
| C | CA | CB | HB3 | 46.7° | 45.6° |
| CA | C | OXT | O | 38.8° | 179.6° |
| CA | C | OXT | HXT | 38.8° | 179.6° |
| HA | CA | CB | CQ1 | 74.8° | 40.0° |
| HA | CA | CB | HB2 | 48.0° | 82.0° |
| HA | CA | CB | HB3 | 163.9° | 164.0° |
| HA | CA | C | OXT | 157.8° | 29.6° |
| HA | CA | C | O | 97.5° | 150.0° |
| CQ1 | CB | HB2 | HB3 | 116.5° | 118.1° |
| CB | CQ1 | CQ2 | CQ6 | 179.0° | 179.9° |
| CB | CQ1 | CQ2 | OQ2 | 1.4° | 0.1° |
| CB | CQ1 | CQ2 | CQ3 | 179.4° | 180.0° |
| CB | CQ1 | CQ6 | CQ5 | 179.8° | 180.0° |
| CB | CQ1 | CQ6 | HQ6 | 1.5° | 0.0° |
| HB2 | CB | CQ1 | CQ2 | 37.5° | 32.5° |
| HB2 | CB | CQ1 | CQ6 | 141.5° | 147.5° |
| HB3 | CB | CQ1 | CQ2 | 153.2° | 146.7° |
| HB3 | CB | CQ1 | CQ6 | 25.8° | 33.3° |
| CQ1 | CQ2 | OQ2 | CQ3 | 179.1° | 179.9° |
| CQ1 | CQ2 | OQ2 | HQ2 | 180.0° | 137.1° |
| CQ1 | CQ2 | CQ3 | CQ4 | 0.6° | 0.0° |
| CQ1 | CQ2 | CQ3 | HQ3 | 179.2° | 180.0° |
| CQ2 | CQ1 | CQ6 | CQ5 | 0.7° | 0.0° |
| CQ2 | CQ1 | CQ6 | HQ6 | 179.5° | 180.0° |
| CQ6 | CQ1 | CQ2 | OQ2 | 179.6° | 180.0° |
| CQ6 | CQ1 | CQ2 | CQ3 | 0.4° | 0.0° |
| CQ1 | CQ6 | CQ5 | CQ4 | 0.0° | 0.0° |
| CQ1 | CQ6 | CQ5 | HQ6 | 178.7° | 180.0° |
| CQ1 | CQ6 | CQ5 | NQ5 | 177.1° | 179.9° |
| OQ2 | CQ2 | CQ3 | CQ4 | 178.5° | 179.9° |
| OQ2 | CQ2 | CQ3 | HQ3 | 0.0° | 0.0° |
| CQ3 | CQ2 | OQ2 | HQ2 | 0.9° | 42.8° |
| CQ2 | CQ3 | CQ4 | HQ3 | 178.5° | 180.0° |
| CQ2 | CQ3 | CQ4 | OQ4 | 179.7° | 180.0° |
| CQ2 | CQ3 | CQ4 | CQ5 | 1.4° | 0.0° |
| CQ3 | CQ4 | OQ4 | CQ5 | 178.9° | 179.9° |
| CQ3 | CQ4 | OQ4 | HQ4 | 180.0° | 55.3° |
| CQ3 | CQ4 | CQ5 | CQ6 | 1.1° | 0.1° |
| CQ3 | CQ4 | CQ5 | NQ5 | 178.4° | 180.0° |
| HQ3 | CQ3 | CQ4 | OQ4 | 1.1° | 0.1° |
| HQ3 | CQ3 | CQ4 | CQ5 | 180.0° | 180.0° |
| OQ4 | CQ4 | CQ5 | CQ6 | 180.0° | 180.0° |
| OQ4 | CQ4 | CQ5 | NQ5 | 2.7° | 0.1° |
| CQ5 | CQ4 | OQ4 | HQ4 | 1.1° | 124.7° |
| CQ4 | CQ5 | CQ6 | NQ5 | 177.1° | 179.9° |
| CQ4 | CQ5 | CQ6 | HQ6 | 178.7° | 180.0° |
| CQ4 | CQ5 | NQ5 | CAD | 135.1° | 149.9° |
| CQ4 | CQ5 | NQ5 | HQ5 | 45.1° | 30.0° |
| CQ6 | CQ5 | NQ5 | CAD | 47.8° | 30.0° |
| CQ6 | CQ5 | NQ5 | HQ5 | 132.0° | 150.0° |
| NQ5 | CQ5 | CQ6 | HQ6 | 1.6° | 0.0° |
| CQ5 | NQ5 | CAD | HQ5 | 179.8° | 180.0° |
| CQ5 | NQ5 | CAD | CAC | 11.3° | 30.0° |
| CQ5 | NQ5 | CAD | CAE | 170.1° | 151.0° |
| NQ5 | CAD | CAC | CAE | 178.6° | 179.0° |
| NQ5 | CAD | CAC | CAB | 179.2° | 179.0° |
| NQ5 | CAD | CAC | HAC | 0.8° | 0.9° |
| NQ5 | CAD | CAE | OAF | 48.4° | 0.9° |
| NQ5 | CAD | CAE | HAE1 | 70.5° | 120.9° |
| NQ5 | CAD | CAE | HAE2 | 171.8° | 118.7° |
| HQ5 | NQ5 | CAD | CAC | 168.9° | 150.0° |
| HQ5 | NQ5 | CAD | CAE | 9.7° | 29.0° |
| CAD | CAC | CAB | HAC | 180.0° | 179.9° |
| CAD | CAC | CAB | OAA | 142.9° | 180.0° |
| CAD | CAC | CAB | HAB | 38.0° | 0.0° |
| CAC | CAD | CAE | OAF | 132.9° | 180.0° |
| CAC | CAD | CAE | HAE1 | 108.1° | 60.0° |
| CAC | CAD | CAE | HAE2 | 9.6° | 60.4° |
| CAE | CAD | CAC | CAB | 0.6° | 0.0° |
| CAE | CAD | CAC | HAC | 179.4° | 179.9° |
| CAD | CAE | OAF | HAE1 | 119.2° | 122.6° |
| CAD | CAE | OAF | HAE2 | 124.3° | 120.5° |
| CAD | CAE | HAE1 | HAE2 | 120.9° | 121.7° |
| CAD | CAE | OAF | CAG | 103.0° | 152.6° |
| CAC | CAB | OAA | HAB | 179.1° | 180.0° |
| HAC | CAC | CAB | OAA | 37.0° | 0.1° |
| HAC | CAC | CAB | HAB | 142.1° | 179.9° |
| OAF | CAE | HAE1 | HAE2 | 118.7° | 117.5° |
| CAE | OAF | CAG | CAM | 3.8° | 30.0° |
| CAE | OAF | CAG | CAH | 176.5° | 149.9° |
| HAE1 | CAE | OAF | CAG | 137.7° | 30.1° |
| HAE2 | CAE | OAF | CAG | 21.3° | 86.9° |
| OAF | CAG | CAM | CAH | 179.7° | 179.9° |
| OAF | CAG | CAM | CAL | 179.7° | 179.9° |
| OAF | CAG | CAM | HAM | 0.5° | 0.0° |
| OAF | CAG | CAH | CAI | 180.0° | 179.9° |
| OAF | CAG | CAH | HAH | 0.1° | 0.1° |
| CAG | CAM | CAL | HAM | 179.3° | 179.9° |
| CAG | CAM | CAL | CAJ | 0.3° | 0.0° |
| CAG | CAM | CAL | HAL | 179.8° | 179.9° |
| CAM | CAG | CAH | CAI | 0.3° | 0.0° |
| CAM | CAG | CAH | HAH | 179.8° | 180.0° |
| CAH | CAG | CAM | CAL | 0.5° | 0.0° |
| CAH | CAG | CAM | HAM | 179.8° | 179.9° |
| CAG | CAH | CAI | CAJ | 0.3° | 0.0° |
| CAG | CAH | CAI | HAH | 179.9° | 180.0° |
| CAG | CAH | CAI | HAI | 179.8° | 180.0° |
| CAM | CAL | CAJ | HAL | 179.9° | 179.9° |
| CAM | CAL | CAJ | CAK | 179.7° | 180.0° |
| CAM | CAL | CAJ | CAI | 0.2° | 0.0° |
| HAM | CAM | CAL | CAJ | 179.6° | 179.9° |
| HAM | CAM | CAL | HAL | 0.5° | 0.0° |
| CAL | CAJ | CAK | CAI | 179.5° | 180.0° |
| CAL | CAJ | CAK | HAK3 | 21.4° | 160.6° |
| CAL | CAJ | CAK | HAK2 | 98.7° | 78.9° |
| CAL | CAJ | CAK | HAK1 | 141.3° | 40.1° |
| CAL | CAJ | CAI | CAH | 0.5° | 0.0° |
| CAL | CAJ | CAI | HAI | 180.0° | 179.9° |
| HAL | CAL | CAJ | CAK | 0.2° | 0.1° |
| HAL | CAL | CAJ | CAI | 179.7° | 180.0° |
| CAJ | CAK | HAK3 | HAK2 | 120.1° | 122.1° |
| CAJ | CAK | HAK3 | HAK1 | 119.9° | 122.2° |
| CAJ | CAK | HAK2 | HAK1 | 120.0° | 121.6° |
| CAK | CAJ | CAI | CAH | 180.0° | 180.0° |
| CAK | CAJ | CAI | HAI | 0.5° | 0.1° |
| CAI | CAJ | CAK | HAK3 | 158.1° | 19.4° |
| CAI | CAJ | CAK | HAK2 | 81.8° | 101.1° |
| CAI | CAJ | CAK | HAK1 | 38.2° | 139.9° |
| CAJ | CAI | CAH | HAI | 179.5° | 180.0° |
| CAJ | CAI | CAH | HAH | 179.7° | 180.0° |
| HAK3 | CAK | HAK2 | HAK1 | 120.0° | 116.8° |
| HAI | CAI | CAH | HAH | 0.1° | 0.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
