BQH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAM | sing | 1.51Å | 1.54Å | |
| CAD | CAO | doub | 1.36Å | 1.34Å | Aromatic |
| CAD | SAL | sing | 1.71Å | 1.69Å | Aromatic |
| CAM | CAO | sing | 1.46Å | 1.34Å | |
| CAM | OAB | doub | 1.21Å | 1.23Å | |
| CAO | NAH | sing | 1.34Å | 1.35Å | Aromatic |
| SAL | CAP | sing | 1.76Å | 1.66Å | Aromatic |
| NAH | CAP | doub | 1.29Å | 1.35Å | Aromatic |
| CAP | NAK | sing | 1.39Å | 1.35Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| NAK | C | sing | 1.35Å | 1.36Å | |
| C | CA | sing | 1.51Å | 1.54Å | |
| N | CA | sing | 1.47Å | 1.48Å | |
| N | CAF | sing | 1.47Å | 1.48Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CAF | CAE | sing | 1.53Å | 1.53Å | |
| CB | NAI | sing | 1.47Å | 1.48Å | |
| CAE | NAI | sing | 1.47Å | 1.47Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| CA | H3 | sing | 1.09Å | 1.10Å | |
| CB | H4 | sing | 1.09Å | 1.10Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAD | H9 | sing | 1.08Å | 1.08Å | |
| CAE | H10 | sing | 1.09Å | 1.10Å | |
| CAE | H11 | sing | 1.09Å | 1.10Å | |
| CAF | H12 | sing | 1.09Å | 1.10Å | |
| CAF | H13 | sing | 1.09Å | 1.10Å | |
| NAI | H14 | sing | 1.01Å | 1.00Å | |
| NAK | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAM | CAO | 116.0° | 120.0° |
| CAA | CAM | OAB | 121.9° | 120.0° |
| CAM | CAA | H6 | 109.5° | 109.4° |
| CAM | CAA | H7 | 109.4° | 109.5° |
| CAM | CAA | H8 | 109.4° | 109.5° |
| CAO | CAD | SAL | 106.3° | 109.1° |
| CAD | CAO | CAM | 121.8° | 122.7° |
| CAD | CAO | NAH | 115.6° | 114.6° |
| CAO | CAD | H9 | 126.8° | 125.5° |
| CAD | SAL | CAP | 96.1° | 90.7° |
| SAL | CAD | H9 | 126.9° | 125.4° |
| CAO | CAM | OAB | 122.0° | 120.0° |
| CAM | CAO | NAH | 122.6° | 122.7° |
| CAO | NAH | CAP | 114.3° | 115.8° |
| SAL | CAP | NAH | 107.6° | 109.8° |
| SAL | CAP | NAK | 127.5° | 125.1° |
| NAH | CAP | NAK | 124.8° | 125.1° |
| CAP | NAK | C | 121.8° | 120.0° |
| CAP | NAK | H16 | 119.1° | 120.0° |
| O | C | NAK | 125.8° | 120.0° |
| O | C | CA | 117.9° | 120.0° |
| NAK | C | CA | 116.2° | 120.0° |
| C | NAK | H16 | 119.1° | 120.0° |
| C | CA | N | 115.3° | 109.5° |
| C | CA | CB | 110.6° | 109.5° |
| C | CA | H3 | 106.3° | 109.5° |
| CA | N | CAF | 109.8° | 110.9° |
| N | CA | CB | 110.8° | 109.4° |
| CA | N | H1 | 109.4° | 111.1° |
| N | CA | H3 | 106.9° | 109.5° |
| N | CAF | CAE | 112.3° | 109.4° |
| CAF | N | H1 | 109.4° | 111.0° |
| N | CAF | H12 | 108.8° | 109.5° |
| N | CAF | H13 | 108.8° | 109.5° |
| CA | CB | NAI | 111.5° | 109.4° |
| CB | CA | H3 | 106.3° | 109.6° |
| CA | CB | H4 | 109.0° | 109.5° |
| CA | CB | H5 | 109.0° | 109.5° |
| CAF | CAE | NAI | 110.3° | 109.4° |
| CAF | CAE | H10 | 109.3° | 109.5° |
| CAF | CAE | H11 | 109.3° | 109.5° |
| CAE | CAF | H12 | 108.8° | 109.5° |
| CAE | CAF | H13 | 108.7° | 109.5° |
| CB | NAI | CAE | 110.7° | 110.8° |
| NAI | CB | H4 | 109.0° | 109.5° |
| NAI | CB | H5 | 109.0° | 109.4° |
| CB | NAI | H14 | 109.2° | 111.0° |
| NAI | CAE | H10 | 109.3° | 109.5° |
| NAI | CAE | H11 | 109.2° | 109.5° |
| CAE | NAI | H14 | 109.1° | 111.0° |
| H4 | CB | H5 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H8 | 109.5° | 109.5° |
| H7 | CAA | H8 | 109.5° | 109.5° |
| H10 | CAE | H11 | 109.5° | 109.5° |
| H12 | CAF | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAM | CAO | CAD | 1.9° | 180.0° |
| CAA | CAM | CAO | OAB | 177.6° | 179.9° |
| CAA | CAM | CAO | NAH | 177.6° | 0.1° |
| CAM | CAA | H6 | H7 | 120.0° | 120.0° |
| CAM | CAA | H6 | H8 | 120.0° | 120.0° |
| CAM | CAA | H7 | H8 | 120.0° | 120.1° |
| CAO | CAD | SAL | H9 | 180.0° | 179.7° |
| CAD | CAO | CAM | NAH | 179.5° | 179.9° |
| CAD | CAO | CAM | OAB | 179.4° | 0.1° |
| CAO | CAD | SAL | CAP | 0.5° | 0.0° |
| CAD | CAO | NAH | CAP | 0.6° | 0.0° |
| SAL | CAD | CAO | CAM | 179.5° | 180.0° |
| SAL | CAD | CAO | NAH | 0.1° | 0.0° |
| CAD | SAL | CAP | NAH | 0.8° | 0.0° |
| CAD | SAL | CAP | NAK | 178.3° | 180.0° |
| CAM | CAO | NAH | CAP | 179.9° | 180.0° |
| CAO | CAM | CAA | H6 | 177.6° | 90.1° |
| CAO | CAM | CAA | H7 | 62.4° | 149.9° |
| CAO | CAM | CAA | H8 | 57.5° | 29.9° |
| CAM | CAO | CAD | H9 | 0.6° | 0.3° |
| OAB | CAM | CAO | NAH | 0.1° | 180.0° |
| OAB | CAM | CAA | H6 | 0.0° | 90.0° |
| OAB | CAM | CAA | H7 | 120.0° | 30.0° |
| OAB | CAM | CAA | H8 | 120.0° | 150.0° |
| CAO | NAH | CAP | SAL | 0.9° | 0.0° |
| CAO | NAH | CAP | NAK | 178.5° | 180.0° |
| NAH | CAO | CAD | H9 | 179.9° | 179.7° |
| SAL | CAP | NAH | NAK | 177.5° | 180.0° |
| SAL | CAP | NAK | C | 11.2° | 0.0° |
| CAP | SAL | CAD | H9 | 179.4° | 179.7° |
| SAL | CAP | NAK | H16 | 168.8° | 180.0° |
| NAH | CAP | NAK | C | 171.7° | 180.0° |
| NAH | CAP | NAK | H16 | 8.3° | 0.1° |
| CAP | NAK | C | O | 3.4° | 0.0° |
| CAP | NAK | C | H16 | 180.0° | 179.9° |
| CAP | NAK | C | CA | 176.1° | 180.0° |
| O | C | NAK | CA | 179.4° | 180.0° |
| O | C | CA | N | 73.4° | 20.0° |
| O | C | CA | CB | 159.9° | 99.9° |
| O | C | CA | H3 | 44.9° | 140.0° |
| O | C | NAK | H16 | 176.6° | 179.9° |
| NAK | C | CA | N | 107.2° | 160.0° |
| NAK | C | CA | CB | 19.6° | 80.1° |
| NAK | C | CA | H3 | 134.6° | 40.0° |
| C | CA | N | CB | 126.6° | 119.9° |
| C | CA | N | H3 | 117.9° | 120.0° |
| C | CA | N | CAF | 170.1° | 179.3° |
| C | CA | CB | H3 | 115.0° | 120.1° |
| C | CA | CB | NAI | 174.5° | 178.4° |
| C | CA | N | H1 | 50.1° | 56.9° |
| C | CA | CB | H4 | 54.2° | 58.4° |
| C | CA | CB | H5 | 65.2° | 61.7° |
| CA | C | NAK | H16 | 3.9° | 0.1° |
| CA | N | CAF | H1 | 120.1° | 123.9° |
| N | CA | CB | H3 | 115.9° | 120.0° |
| CA | N | CAF | CAE | 17.1° | 59.3° |
| N | CA | CB | NAI | 45.4° | 58.4° |
| N | CA | CB | H4 | 74.9° | 61.5° |
| N | CA | CB | H5 | 165.7° | 178.3° |
| CA | N | CAF | H12 | 103.3° | 60.7° |
| CA | N | CAF | H13 | 137.5° | 179.3° |
| CAF | N | CA | CB | 63.3° | 59.3° |
| N | CAF | CAE | H12 | 120.4° | 120.0° |
| N | CAF | CAE | H13 | 120.4° | 120.0° |
| N | CAF | CAE | NAI | 44.7° | 58.4° |
| CAF | N | CA | H3 | 52.2° | 60.7° |
| N | CAF | CAE | H10 | 75.5° | 178.3° |
| N | CAF | CAE | H11 | 164.8° | 61.6° |
| N | CAF | H12 | H13 | 118.7° | 120.1° |
| CA | CB | NAI | H4 | 120.3° | 120.0° |
| CA | CB | NAI | H5 | 120.3° | 120.0° |
| CA | CB | NAI | CAE | 17.1° | 59.3° |
| CB | CA | N | H1 | 176.7° | 176.8° |
| CA | CB | H4 | H5 | 119.1° | 120.1° |
| CA | CB | NAI | H14 | 103.0° | 176.8° |
| CAF | CAE | NAI | CB | 62.8° | 59.3° |
| CAF | CAE | NAI | H10 | 120.1° | 120.0° |
| CAF | CAE | NAI | H11 | 120.1° | 120.0° |
| CAE | CAF | N | H1 | 137.2° | 176.8° |
| CAF | CAE | H10 | H11 | 119.7° | 120.1° |
| CAE | CAF | H12 | H13 | 118.7° | 120.0° |
| CAF | CAE | NAI | H14 | 57.4° | 176.8° |
| CB | NAI | CAE | H14 | 120.2° | 123.9° |
| NAI | CB | CA | H3 | 70.5° | 61.6° |
| NAI | CB | H4 | H5 | 119.1° | 120.0° |
| CB | NAI | CAE | H10 | 57.3° | 179.3° |
| CB | NAI | CAE | H11 | 177.1° | 60.7° |
| CAE | NAI | CB | H4 | 137.4° | 60.7° |
| CAE | NAI | CB | H5 | 103.1° | 179.3° |
| NAI | CAE | H10 | H11 | 119.6° | 120.0° |
| NAI | CAE | CAF | H12 | 165.1° | 61.6° |
| NAI | CAE | CAF | H13 | 75.7° | 178.4° |
| H1 | N | CA | H3 | 67.8° | 63.1° |
| H1 | N | CAF | H12 | 16.8° | 63.2° |
| H1 | N | CAF | H13 | 102.4° | 56.8° |
| H3 | CA | CB | H4 | 169.2° | 178.5° |
| H3 | CA | CB | H5 | 49.8° | 58.3° |
| H4 | CB | NAI | H14 | 17.3° | 63.2° |
| H5 | CB | NAI | H14 | 136.7° | 56.8° |
| H6 | CAA | H7 | H8 | 120.0° | 120.0° |
| H10 | CAE | CAF | H12 | 45.0° | 58.4° |
| H10 | CAE | CAF | H13 | 164.1° | 61.6° |
| H10 | CAE | NAI | H14 | 177.5° | 56.9° |
| H11 | CAE | CAF | H12 | 74.8° | 178.4° |
| H11 | CAE | CAF | H13 | 44.4° | 58.4° |
| H11 | CAE | NAI | H14 | 62.8° | 63.2° |
