BQR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAU | CAV | sing | 1.46Å | 1.42Å | |
| NAU | C | sing | 1.35Å | 1.42Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | N | sing | 1.47Å | 1.42Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| N | CAQ | sing | 1.39Å | 1.42Å | |
| CAQ | NAP | doub | 1.32Å | 1.33Å | Aromatic |
| CAQ | CAZ | sing | 1.41Å | 1.39Å | Aromatic |
| NAP | CAO | sing | 1.34Å | 1.32Å | Aromatic |
| CAA | OAC | sing | 1.43Å | 1.41Å | |
| OAC | CAE | sing | 1.36Å | 1.41Å | |
| CAZ | NAY | doub | 1.31Å | 1.36Å | Aromatic |
| CAO | CAL | doub | 1.40Å | 1.39Å | Aromatic |
| CAO | CAX | sing | 1.42Å | 1.38Å | Aromatic |
| CAL | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAI | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| NAY | CAX | sing | 1.34Å | 1.35Å | Aromatic |
| CAX | CAW | doub | 1.41Å | 1.38Å | Aromatic |
| CAK | CAI | sing | 1.48Å | 1.51Å | |
| CAK | CAN | doub | 1.40Å | 1.39Å | Aromatic |
| CAI | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| CAF | OAD | sing | 1.36Å | 1.41Å | |
| CAF | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| OAD | CAB | sing | 1.43Å | 1.41Å | |
| CAW | CAN | sing | 1.36Å | 1.38Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | H1 | sing | 1.09Å | 1.10Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAV | H9 | sing | 1.09Å | 1.10Å | |
| CAV | H10 | sing | 1.09Å | 1.10Å | |
| CAV | H11 | sing | 1.09Å | 1.10Å | |
| CAW | HAW | sing | 1.08Å | 1.08Å | |
| CAZ | HAZ | sing | 1.08Å | 1.08Å | |
| NAU | HAU | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAV | NAU | C | 120.3° | 120.0° |
| NAU | CAV | H9 | 109.5° | 109.5° |
| NAU | CAV | H10 | 109.5° | 109.5° |
| NAU | CAV | H11 | 109.5° | 109.5° |
| CAV | NAU | HAU | 119.8° | 120.0° |
| NAU | C | CA | 119.4° | 120.0° |
| NAU | C | O | 120.2° | 120.0° |
| C | NAU | HAU | 119.9° | 120.0° |
| C | CA | N | 110.8° | 109.4° |
| CA | C | O | 120.4° | 120.0° |
| C | CA | H1 | 109.1° | 109.5° |
| C | CA | H2 | 109.1° | 109.5° |
| CA | N | CAQ | 119.7° | 120.0° |
| CA | N | H | 106.9° | 120.0° |
| N | CA | H1 | 109.2° | 109.5° |
| N | CA | H2 | 109.2° | 109.5° |
| N | CAQ | NAP | 119.8° | 119.7° |
| N | CAQ | CAZ | 120.5° | 119.8° |
| CAQ | N | H | 106.8° | 120.0° |
| NAP | CAQ | CAZ | 119.7° | 120.5° |
| CAQ | NAP | CAO | 122.7° | 119.6° |
| CAQ | CAZ | NAY | 118.2° | 120.6° |
| CAQ | CAZ | HAZ | 120.9° | 119.7° |
| NAP | CAO | CAL | 121.1° | 120.9° |
| NAP | CAO | CAX | 118.7° | 119.7° |
| CAA | OAC | CAE | 113.8° | 117.0° |
| OAC | CAA | H3 | 109.5° | 109.4° |
| OAC | CAA | H4 | 109.5° | 109.4° |
| OAC | CAA | H5 | 109.4° | 109.4° |
| OAC | CAE | CAG | 119.7° | 120.0° |
| OAC | CAE | CAF | 120.3° | 120.0° |
| CAZ | NAY | CAX | 120.8° | 119.9° |
| NAY | CAZ | HAZ | 120.9° | 119.7° |
| CAL | CAO | CAX | 120.2° | 119.4° |
| CAO | CAL | CAK | 119.3° | 119.6° |
| CAO | CAL | HAL | 120.3° | 120.2° |
| CAO | CAX | NAY | 119.9° | 119.7° |
| CAO | CAX | CAW | 120.4° | 119.6° |
| CAL | CAK | CAI | 120.0° | 119.7° |
| CAL | CAK | CAN | 120.2° | 120.5° |
| CAK | CAL | HAL | 120.4° | 120.2° |
| CAE | CAG | CAI | 120.0° | 119.9° |
| CAG | CAE | CAF | 120.1° | 120.0° |
| CAE | CAG | HAG | 120.0° | 120.1° |
| CAG | CAI | CAK | 119.9° | 120.1° |
| CAG | CAI | CAJ | 120.0° | 119.9° |
| CAI | CAG | HAG | 119.9° | 120.0° |
| CAE | CAF | OAD | 119.8° | 120.0° |
| CAE | CAF | CAH | 119.9° | 120.1° |
| NAY | CAX | CAW | 119.7° | 120.7° |
| CAX | CAW | CAN | 119.9° | 120.0° |
| CAX | CAW | HAW | 120.0° | 120.0° |
| CAI | CAK | CAN | 119.8° | 119.8° |
| CAK | CAI | CAJ | 120.1° | 120.1° |
| CAK | CAN | CAW | 120.1° | 120.8° |
| CAK | CAN | HAN | 120.0° | 119.6° |
| CAI | CAJ | CAH | 119.9° | 120.0° |
| CAI | CAJ | HAJ | 120.0° | 120.0° |
| OAD | CAF | CAH | 120.3° | 119.9° |
| CAF | OAD | CAB | 114.7° | 117.0° |
| CAF | CAH | CAJ | 120.1° | 120.1° |
| CAF | CAH | HAH | 120.0° | 119.9° |
| OAD | CAB | H6 | 109.5° | 109.5° |
| OAD | CAB | H7 | 109.5° | 109.5° |
| OAD | CAB | H8 | 109.5° | 109.5° |
| CAW | CAN | HAN | 120.0° | 119.6° |
| CAN | CAW | HAW | 120.1° | 120.0° |
| CAJ | CAH | HAH | 120.0° | 119.9° |
| CAH | CAJ | HAJ | 120.0° | 120.0° |
| H1 | CA | H2 | 109.4° | 109.4° |
| H3 | CAA | H4 | 109.4° | 109.5° |
| H3 | CAA | H5 | 109.5° | 109.5° |
| H4 | CAA | H5 | 109.5° | 109.5° |
| H6 | CAB | H7 | 109.4° | 109.4° |
| H6 | CAB | H8 | 109.4° | 109.4° |
| H7 | CAB | H8 | 109.5° | 109.5° |
| H9 | CAV | H10 | 109.5° | 109.5° |
| H9 | CAV | H11 | 109.5° | 109.5° |
| H10 | CAV | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAV | NAU | C | HAU | 180.0° | 180.0° |
| CAV | NAU | C | CA | 180.0° | 180.0° |
| CAV | NAU | C | O | 0.1° | 0.0° |
| NAU | CAV | H9 | H10 | 120.0° | 120.0° |
| NAU | CAV | H9 | H11 | 120.0° | 120.0° |
| NAU | CAV | H10 | H11 | 120.0° | 120.0° |
| NAU | C | CA | O | 179.9° | 180.0° |
| NAU | C | CA | N | 157.2° | 180.0° |
| NAU | C | CA | H1 | 37.0° | 60.0° |
| NAU | C | CA | H2 | 82.6° | 60.0° |
| C | NAU | CAV | H9 | 180.0° | 60.0° |
| C | NAU | CAV | H10 | 60.0° | 60.0° |
| C | NAU | CAV | H11 | 60.0° | 180.0° |
| C | CA | N | H1 | 120.2° | 120.0° |
| C | CA | N | H2 | 120.2° | 120.0° |
| C | CA | N | CAQ | 61.8° | 180.0° |
| C | CA | N | H | 176.8° | 0.3° |
| C | CA | H1 | H2 | 119.4° | 120.0° |
| CA | C | NAU | HAU | 0.0° | 0.0° |
| N | CA | C | O | 22.9° | 0.0° |
| CA | N | CAQ | H | 121.4° | 179.7° |
| CA | N | CAQ | NAP | 17.9° | 179.7° |
| CA | N | CAQ | CAZ | 162.0° | 0.3° |
| N | CA | H1 | H2 | 119.4° | 120.0° |
| O | C | CA | H1 | 143.1° | 120.0° |
| O | C | CA | H2 | 97.3° | 120.0° |
| O | C | NAU | HAU | 179.9° | 180.0° |
| N | CAQ | NAP | CAZ | 179.9° | 180.0° |
| N | CAQ | NAP | CAO | 179.9° | 179.9° |
| N | CAQ | CAZ | NAY | 179.9° | 179.9° |
| CAQ | N | CA | H1 | 58.4° | 59.9° |
| CAQ | N | CA | H2 | 178.0° | 60.0° |
| N | CAQ | CAZ | HAZ | 0.1° | 0.0° |
| NAP | CAQ | CAZ | NAY | 0.0° | 0.1° |
| CAQ | NAP | CAO | CAL | 180.0° | 180.0° |
| CAQ | NAP | CAO | CAX | 0.0° | 0.1° |
| NAP | CAQ | N | H | 103.5° | 0.1° |
| NAP | CAQ | CAZ | HAZ | 180.0° | 180.0° |
| CAZ | CAQ | NAP | CAO | 0.0° | 0.1° |
| CAQ | CAZ | NAY | HAZ | 180.0° | 180.0° |
| CAQ | CAZ | NAY | CAX | 0.0° | 0.1° |
| CAZ | CAQ | N | H | 76.6° | 179.9° |
| NAP | CAO | CAL | CAX | 180.0° | 179.9° |
| NAP | CAO | CAL | CAK | 179.9° | 180.0° |
| NAP | CAO | CAX | NAY | 0.0° | 0.1° |
| NAP | CAO | CAX | CAW | 180.0° | 179.7° |
| NAP | CAO | CAL | HAL | 0.1° | 0.1° |
| CAA | OAC | CAE | CAG | 71.1° | 0.2° |
| CAA | OAC | CAE | CAF | 109.1° | 180.0° |
| OAC | CAA | H3 | H4 | 120.0° | 119.9° |
| OAC | CAA | H3 | H5 | 120.0° | 120.0° |
| OAC | CAA | H4 | H5 | 120.0° | 120.0° |
| OAC | CAE | CAG | CAF | 179.8° | 179.8° |
| OAC | CAE | CAG | CAI | 179.6° | 179.8° |
| OAC | CAE | CAF | OAD | 0.2° | 0.2° |
| OAC | CAE | CAF | CAH | 179.9° | 179.7° |
| CAE | OAC | CAA | H3 | 180.0° | 60.0° |
| CAE | OAC | CAA | H4 | 60.0° | 60.0° |
| CAE | OAC | CAA | H5 | 60.0° | 180.0° |
| OAC | CAE | CAG | HAG | 0.4° | 0.2° |
| CAZ | NAY | CAX | CAO | 0.0° | 0.1° |
| CAZ | NAY | CAX | CAW | 180.0° | 179.7° |
| CAO | CAL | CAK | HAL | 180.0° | 179.9° |
| CAL | CAO | CAX | NAY | 180.0° | 180.0° |
| CAL | CAO | CAX | CAW | 0.0° | 0.2° |
| CAO | CAL | CAK | CAI | 179.7° | 180.0° |
| CAO | CAL | CAK | CAN | 0.2° | 0.3° |
| CAX | CAO | CAL | CAK | 0.1° | 0.0° |
| CAO | CAX | NAY | CAW | 180.0° | 179.8° |
| CAO | CAX | CAW | CAN | 0.1° | 0.3° |
| CAX | CAO | CAL | HAL | 179.9° | 180.0° |
| CAO | CAX | CAW | HAW | 179.9° | 179.8° |
| CAL | CAK | CAI | CAG | 24.0° | 179.8° |
| CAL | CAK | CAI | CAN | 179.4° | 179.8° |
| CAL | CAK | CAI | CAJ | 157.1° | 0.2° |
| CAL | CAK | CAN | CAW | 0.3° | 0.2° |
| CAL | CAK | CAN | HAN | 179.7° | 179.7° |
| CAE | CAG | CAI | HAG | 180.0° | 180.0° |
| CAE | CAG | CAI | CAK | 179.5° | 180.0° |
| CAE | CAG | CAI | CAJ | 0.6° | 0.0° |
| CAG | CAE | CAF | OAD | 180.0° | 180.0° |
| CAG | CAE | CAF | CAH | 0.2° | 0.1° |
| CAI | CAG | CAE | CAF | 0.2° | 0.0° |
| CAG | CAI | CAK | CAJ | 178.9° | 180.0° |
| CAG | CAI | CAK | CAN | 155.5° | 0.0° |
| CAG | CAI | CAJ | CAH | 0.6° | 0.0° |
| CAG | CAI | CAJ | HAJ | 179.4° | 180.0° |
| CAE | CAF | OAD | CAH | 179.8° | 179.9° |
| CAE | CAF | OAD | CAB | 150.8° | 179.9° |
| CAE | CAF | CAH | CAJ | 0.1° | 0.1° |
| CAF | CAE | CAG | HAG | 179.8° | 180.0° |
| CAE | CAF | CAH | HAH | 179.9° | 180.0° |
| NAY | CAX | CAW | CAN | 180.0° | 180.0° |
| NAY | CAX | CAW | HAW | 0.0° | 0.0° |
| CAX | NAY | CAZ | HAZ | 180.0° | 180.0° |
| CAX | CAW | CAN | CAK | 0.2° | 0.0° |
| CAX | CAW | CAN | HAW | 180.0° | 179.9° |
| CAX | CAW | CAN | HAN | 179.8° | 180.0° |
| CAI | CAK | CAN | CAW | 179.7° | 180.0° |
| CAK | CAI | CAJ | CAH | 179.5° | 180.0° |
| CAK | CAI | CAG | HAG | 0.5° | 0.0° |
| CAK | CAI | CAJ | HAJ | 0.5° | 0.0° |
| CAI | CAK | CAL | HAL | 0.3° | 0.0° |
| CAI | CAK | CAN | HAN | 0.3° | 0.0° |
| CAN | CAK | CAI | CAJ | 23.5° | 180.0° |
| CAK | CAN | CAW | HAN | 180.0° | 180.0° |
| CAN | CAK | CAL | HAL | 179.7° | 179.8° |
| CAK | CAN | CAW | HAW | 179.8° | 180.0° |
| CAI | CAJ | CAH | CAF | 0.3° | 0.0° |
| CAI | CAJ | CAH | HAJ | 180.0° | 180.0° |
| CAJ | CAI | CAG | HAG | 179.4° | 180.0° |
| CAI | CAJ | CAH | HAH | 179.7° | 180.0° |
| OAD | CAF | CAH | CAJ | 179.9° | 180.0° |
| CAF | OAD | CAB | H6 | 180.0° | 60.0° |
| CAF | OAD | CAB | H7 | 60.0° | 179.9° |
| CAF | OAD | CAB | H8 | 60.0° | 60.0° |
| OAD | CAF | CAH | HAH | 0.0° | 0.1° |
| CAH | CAF | OAD | CAB | 29.4° | 0.0° |
| CAF | CAH | CAJ | HAH | 180.0° | 179.9° |
| CAF | CAH | CAJ | HAJ | 179.7° | 179.9° |
| OAD | CAB | H6 | H7 | 120.0° | 120.0° |
| OAD | CAB | H6 | H8 | 120.0° | 120.0° |
| OAD | CAB | H7 | H8 | 120.0° | 120.1° |
| H | N | CA | H1 | 63.0° | 119.7° |
| H | N | CA | H2 | 56.6° | 120.3° |
| H3 | CAA | H4 | H5 | 120.0° | 120.1° |
| H6 | CAB | H7 | H8 | 119.9° | 119.9° |
| HAH | CAH | CAJ | HAJ | 0.3° | 0.0° |
| HAN | CAN | CAW | HAW | 0.2° | 0.1° |
| H9 | CAV | H10 | H11 | 120.0° | 120.0° |
| H9 | CAV | NAU | HAU | 0.0° | 120.0° |
| H10 | CAV | NAU | HAU | 120.0° | 120.0° |
| H11 | CAV | NAU | HAU | 120.0° | 0.0° |
