BQT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAE | sing | 1.53Å | 1.50Å | |
| CAG | CAN | sing | 1.51Å | 1.39Å | |
| CAF | CAE | sing | 1.53Å | 1.50Å | |
| CAF | CAK | sing | 1.52Å | 1.40Å | |
| CAN | SAJ | sing | 1.71Å | 1.69Å | Aromatic |
| CAN | CAO | doub | 1.37Å | 1.35Å | Aromatic |
| CAK | CAO | sing | 1.48Å | 1.35Å | |
| CAK | OAC | doub | 1.21Å | 1.24Å | |
| SAJ | CAM | sing | 1.75Å | 1.64Å | Aromatic |
| CAO | NAH | sing | 1.34Å | 1.36Å | Aromatic |
| O | C | doub | 1.21Å | 1.23Å | |
| NAH | CAM | doub | 1.29Å | 1.34Å | Aromatic |
| CAM | NAI | sing | 1.39Å | 1.35Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| C | NAI | sing | 1.35Å | 1.36Å | |
| C | CA | sing | 1.51Å | 1.54Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | H4 | sing | 1.09Å | 1.10Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CAE | H8 | sing | 1.09Å | 1.10Å | |
| CAE | H9 | sing | 1.09Å | 1.10Å | |
| CAF | H10 | sing | 1.09Å | 1.10Å | |
| CAF | H11 | sing | 1.09Å | 1.10Å | |
| CAG | H12 | sing | 1.09Å | 1.10Å | |
| CAG | H13 | sing | 1.09Å | 1.10Å | |
| NAI | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAG | CAN | 110.4° | 109.4° |
| CAG | CAE | CAF | 108.6° | 110.0° |
| CAG | CAE | H8 | 109.7° | 109.4° |
| CAG | CAE | H9 | 109.7° | 109.4° |
| CAE | CAG | H12 | 109.2° | 109.5° |
| CAE | CAG | H13 | 109.2° | 109.5° |
| CAG | CAN | SAJ | 130.3° | 126.7° |
| CAG | CAN | CAO | 121.9° | 124.2° |
| CAN | CAG | H12 | 109.2° | 109.5° |
| CAN | CAG | H13 | 109.2° | 109.5° |
| CAE | CAF | CAK | 110.2° | 108.4° |
| CAF | CAE | H8 | 109.7° | 109.4° |
| CAF | CAE | H9 | 109.7° | 109.3° |
| CAE | CAF | H10 | 109.3° | 109.7° |
| CAE | CAF | H11 | 109.3° | 109.6° |
| CAF | CAK | CAO | 121.2° | 115.6° |
| CAF | CAK | OAC | 119.0° | 122.1° |
| CAK | CAF | H10 | 109.3° | 109.6° |
| CAK | CAF | H11 | 109.3° | 109.6° |
| SAJ | CAN | CAO | 107.8° | 109.1° |
| CAN | SAJ | CAM | 95.6° | 91.1° |
| CAN | CAO | CAK | 120.6° | 120.2° |
| CAN | CAO | NAH | 112.5° | 113.9° |
| CAO | CAK | OAC | 119.8° | 122.2° |
| CAK | CAO | NAH | 126.9° | 125.9° |
| SAJ | CAM | NAH | 107.6° | 109.7° |
| SAJ | CAM | NAI | 129.1° | 125.2° |
| CAO | NAH | CAM | 116.5° | 116.3° |
| O | C | NAI | 125.8° | 120.0° |
| O | C | CA | 118.7° | 120.0° |
| NAH | CAM | NAI | 123.2° | 125.1° |
| CAM | NAI | C | 122.7° | 120.0° |
| CAM | NAI | H14 | 118.6° | 120.0° |
| CB | CA | C | 109.5° | 109.5° |
| CB | CA | N | 110.8° | 109.5° |
| CB | CA | H4 | 108.2° | 109.5° |
| CA | CB | H5 | 109.5° | 109.5° |
| CA | CB | H6 | 109.4° | 109.5° |
| CA | CB | H7 | 109.5° | 109.5° |
| NAI | C | CA | 115.4° | 120.0° |
| C | NAI | H14 | 118.7° | 120.0° |
| C | CA | N | 111.0° | 109.4° |
| C | CA | H4 | 108.1° | 109.5° |
| CA | N | H1 | 109.5° | 111.0° |
| CA | N | H2 | 109.4° | 111.1° |
| N | CA | H4 | 109.1° | 109.5° |
| H1 | N | H2 | 109.5° | 111.0° |
| H5 | CB | H6 | 109.4° | 109.5° |
| H5 | CB | H7 | 109.5° | 109.5° |
| H6 | CB | H7 | 109.5° | 109.5° |
| H8 | CAE | H9 | 109.5° | 109.4° |
| H10 | CAF | H11 | 109.5° | 109.8° |
| H12 | CAG | H13 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAG | CAN | H12 | 120.1° | 120.0° |
| CAE | CAG | CAN | H13 | 120.1° | 119.9° |
| CAG | CAE | CAF | H8 | 119.9° | 120.1° |
| CAG | CAE | CAF | H9 | 119.9° | 120.1° |
| CAG | CAE | CAF | CAK | 55.8° | 64.8° |
| CAE | CAG | CAN | SAJ | 153.4° | 159.7° |
| CAE | CAG | CAN | CAO | 27.3° | 20.2° |
| CAG | CAE | H8 | H9 | 120.4° | 119.8° |
| CAG | CAE | CAF | H10 | 64.3° | 54.8° |
| CAG | CAE | CAF | H11 | 175.9° | 175.5° |
| CAE | CAG | H12 | H13 | 119.5° | 120.1° |
| CAN | CAG | CAE | CAF | 53.9° | 52.2° |
| CAG | CAN | SAJ | CAO | 179.3° | 179.9° |
| CAG | CAN | CAO | CAK | 0.5° | 0.3° |
| CAG | CAN | SAJ | CAM | 178.9° | 179.8° |
| CAG | CAN | CAO | NAH | 179.2° | 179.8° |
| CAN | CAG | CAE | H8 | 173.8° | 67.9° |
| CAN | CAG | CAE | H9 | 66.0° | 172.3° |
| CAN | CAG | H12 | H13 | 119.6° | 120.1° |
| CAE | CAF | CAK | H10 | 120.1° | 119.7° |
| CAE | CAF | CAK | H11 | 120.1° | 119.7° |
| CAE | CAF | CAK | CAO | 31.2° | 43.5° |
| CAE | CAF | CAK | OAC | 151.0° | 136.4° |
| CAF | CAE | H8 | H9 | 120.4° | 119.7° |
| CAE | CAF | H10 | H11 | 119.7° | 120.6° |
| CAF | CAE | CAG | H12 | 174.0° | 172.2° |
| CAF | CAE | CAG | H13 | 66.3° | 67.7° |
| CAF | CAK | CAO | CAN | 2.6° | 11.9° |
| CAF | CAK | CAO | OAC | 177.8° | 179.9° |
| CAF | CAK | CAO | NAH | 177.0° | 167.9° |
| CAK | CAF | CAE | H8 | 175.7° | 55.3° |
| CAK | CAF | CAE | H9 | 64.0° | 175.1° |
| CAK | CAF | H10 | H11 | 119.6° | 120.5° |
| SAJ | CAN | CAO | CAK | 179.9° | 179.8° |
| SAJ | CAN | CAO | NAH | 0.2° | 0.1° |
| CAN | SAJ | CAM | NAH | 0.5° | 0.1° |
| CAN | SAJ | CAM | NAI | 179.3° | 180.0° |
| SAJ | CAN | CAG | H12 | 33.3° | 39.7° |
| SAJ | CAN | CAG | H13 | 86.4° | 80.4° |
| CAN | CAO | CAK | NAH | 179.6° | 179.8° |
| CAN | CAO | CAK | OAC | 179.6° | 168.0° |
| CAO | CAN | SAJ | CAM | 0.4° | 0.1° |
| CAN | CAO | NAH | CAM | 0.1° | 0.0° |
| CAO | CAN | CAG | H12 | 147.4° | 140.2° |
| CAO | CAN | CAG | H13 | 92.8° | 99.7° |
| CAK | CAO | NAH | CAM | 179.6° | 179.8° |
| CAO | CAK | CAF | H10 | 88.9° | 76.1° |
| CAO | CAK | CAF | H11 | 151.4° | 163.2° |
| OAC | CAK | CAO | NAH | 0.7° | 12.2° |
| OAC | CAK | CAF | H10 | 88.9° | 103.9° |
| OAC | CAK | CAF | H11 | 30.8° | 16.7° |
| SAJ | CAM | NAH | CAO | 0.4° | 0.1° |
| SAJ | CAM | NAH | NAI | 178.9° | 179.9° |
| SAJ | CAM | NAI | C | 12.8° | 179.9° |
| SAJ | CAM | NAI | H14 | 167.2° | 0.2° |
| CAO | NAH | CAM | NAI | 179.4° | 180.0° |
| O | C | NAI | CAM | 0.6° | 0.1° |
| O | C | CA | CB | 41.4° | 100.0° |
| O | C | NAI | CA | 179.9° | 180.0° |
| O | C | CA | N | 164.2° | 20.0° |
| O | C | CA | H4 | 76.2° | 140.0° |
| O | C | NAI | H14 | 179.4° | 179.9° |
| NAH | CAM | NAI | C | 168.5° | 0.1° |
| NAH | CAM | NAI | H14 | 11.5° | 179.9° |
| CAM | NAI | C | H14 | 180.0° | 179.9° |
| CAM | NAI | C | CA | 179.4° | 180.0° |
| CB | CA | C | NAI | 138.6° | 80.0° |
| CB | CA | C | N | 122.7° | 120.0° |
| CB | CA | C | H4 | 117.6° | 120.0° |
| CB | CA | N | H4 | 119.0° | 120.0° |
| CB | CA | N | H1 | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 176.0° |
| CA | CB | H5 | H6 | 120.0° | 120.0° |
| CA | CB | H5 | H7 | 120.0° | 120.0° |
| CA | CB | H6 | H7 | 120.0° | 120.0° |
| NAI | C | CA | N | 15.9° | 160.0° |
| NAI | C | CA | H4 | 103.7° | 40.0° |
| C | CA | N | H4 | 119.1° | 120.0° |
| C | CA | N | H1 | 58.1° | 60.0° |
| C | CA | N | H2 | 178.1° | 64.0° |
| C | CA | CB | H5 | 180.0° | 180.0° |
| C | CA | CB | H6 | 60.0° | 60.0° |
| C | CA | CB | H7 | 60.0° | 60.0° |
| CA | C | NAI | H14 | 0.6° | 0.1° |
| CA | N | H1 | H2 | 120.0° | 124.0° |
| N | CA | CB | H5 | 57.2° | 60.0° |
| N | CA | CB | H6 | 177.2° | 180.0° |
| N | CA | CB | H7 | 62.8° | 60.0° |
| H1 | N | CA | H4 | 61.0° | 179.9° |
| H2 | N | CA | H4 | 59.0° | 56.0° |
| H4 | CA | CB | H5 | 62.4° | 60.0° |
| H4 | CA | CB | H6 | 57.6° | 60.0° |
| H4 | CA | CB | H7 | 177.6° | 180.0° |
| H5 | CB | H6 | H7 | 120.0° | 120.0° |
| H8 | CAE | CAF | H10 | 55.6° | 174.9° |
| H8 | CAE | CAF | H11 | 64.1° | 64.4° |
| H8 | CAE | CAG | H12 | 66.1° | 52.0° |
| H8 | CAE | CAG | H13 | 53.6° | 172.2° |
| H9 | CAE | CAF | H10 | 175.9° | 65.3° |
| H9 | CAE | CAF | H11 | 56.1° | 55.4° |
| H9 | CAE | CAG | H12 | 54.1° | 67.7° |
| H9 | CAE | CAG | H13 | 173.9° | 52.4° |
