BQQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAB | CAS | sing | 1.40Å | 1.35Å | |
| CAE | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | NAK | sing | 1.32Å | 1.40Å | Aromatic |
| CAS | CAG | sing | 1.39Å | 1.40Å | Aromatic |
| NAK | CAF | doub | 1.32Å | 1.41Å | Aromatic |
| CAG | CAT | doub | 1.40Å | 1.40Å | Aromatic |
| CAF | CAT | sing | 1.40Å | 1.40Å | Aromatic |
| CAT | CAW | sing | 1.48Å | 1.35Å | |
| CAA | CAQ | sing | 1.51Å | 1.51Å | |
| CAW | CAV | doub | 1.38Å | 1.37Å | Aromatic |
| CAW | SAP | sing | 1.76Å | 1.71Å | Aromatic |
| CAQ | CAV | sing | 1.42Å | 1.35Å | |
| CAQ | OAC | doub | 1.21Å | 1.23Å | |
| CAV | NAL | sing | 1.33Å | 1.35Å | Aromatic |
| SAP | CAU | sing | 1.76Å | 1.67Å | Aromatic |
| NAL | CAU | doub | 1.29Å | 1.33Å | Aromatic |
| CAU | NAO | sing | 1.39Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| NAO | C | sing | 1.35Å | 1.34Å | |
| C | CA | sing | 1.51Å | 1.49Å | |
| CA | CB | sing | 1.53Å | 1.48Å | |
| CA | N | sing | 1.47Å | 1.44Å | |
| CB | NAM | sing | 1.47Å | 1.48Å | |
| CAH | NAM | sing | 1.47Å | 1.47Å | |
| CAH | CAI | sing | 1.53Å | 1.52Å | |
| N | CAI | sing | 1.47Å | 1.48Å | |
| 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 | |
| CAE | H9 | sing | 1.08Å | 1.08Å | |
| CAF | H10 | sing | 1.08Å | 1.08Å | |
| CAG | H11 | sing | 1.08Å | 1.08Å | |
| CAH | H12 | sing | 1.09Å | 1.10Å | |
| CAH | H13 | sing | 1.09Å | 1.10Å | |
| CAI | H14 | sing | 1.09Å | 1.10Å | |
| CAI | H15 | sing | 1.09Å | 1.10Å | |
| NAB | H16 | sing | 0.97Å | 1.00Å | |
| NAB | H17 | sing | 0.97Å | 1.00Å | |
| NAM | H18 | sing | 1.01Å | 1.00Å | |
| NAO | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAB | CAS | CAE | 119.3° | 120.4° |
| NAB | CAS | CAG | 121.1° | 120.4° |
| CAS | NAB | H16 | 109.5° | 120.0° |
| CAS | NAB | H17 | 109.5° | 120.0° |
| CAS | CAE | NAK | 120.0° | 121.0° |
| CAE | CAS | CAG | 119.6° | 119.2° |
| CAS | CAE | H9 | 120.0° | 119.5° |
| CAE | NAK | CAF | 119.6° | 121.9° |
| NAK | CAE | H9 | 120.0° | 119.5° |
| CAS | CAG | CAT | 121.3° | 118.2° |
| CAS | CAG | H11 | 119.4° | 120.9° |
| NAK | CAF | CAT | 120.8° | 120.7° |
| NAK | CAF | H10 | 119.6° | 119.6° |
| CAG | CAT | CAF | 118.6° | 118.9° |
| CAG | CAT | CAW | 122.2° | 120.6° |
| CAT | CAG | H11 | 119.3° | 120.8° |
| CAF | CAT | CAW | 119.2° | 120.5° |
| CAT | CAF | H10 | 119.6° | 119.7° |
| CAT | CAW | CAV | 130.7° | 126.1° |
| CAT | CAW | SAP | 122.4° | 126.0° |
| CAA | CAQ | CAV | 119.3° | 120.0° |
| CAA | CAQ | OAC | 119.0° | 120.0° |
| CAQ | CAA | H6 | 109.5° | 109.4° |
| CAQ | CAA | H7 | 109.5° | 109.4° |
| CAQ | CAA | H8 | 109.5° | 109.4° |
| CAV | CAW | SAP | 107.0° | 107.9° |
| CAW | CAV | CAQ | 130.9° | 122.8° |
| CAW | CAV | NAL | 114.0° | 114.4° |
| CAW | SAP | CAU | 94.6° | 90.3° |
| CAV | CAQ | OAC | 121.5° | 120.0° |
| CAQ | CAV | NAL | 115.1° | 122.8° |
| CAV | NAL | CAU | 115.6° | 117.2° |
| SAP | CAU | NAL | 108.9° | 110.2° |
| SAP | CAU | NAO | 130.0° | 124.9° |
| NAL | CAU | NAO | 121.0° | 124.9° |
| CAU | NAO | C | 123.6° | 120.0° |
| CAU | NAO | H20 | 118.2° | 120.0° |
| O | C | NAO | 126.6° | 120.0° |
| O | C | CA | 121.7° | 120.0° |
| NAO | C | CA | 111.7° | 120.0° |
| C | NAO | H20 | 118.2° | 120.0° |
| C | CA | CB | 96.1° | 109.5° |
| C | CA | N | 155.3° | 109.5° |
| C | CA | H3 | 98.1° | 109.5° |
| CB | CA | N | 99.6° | 109.3° |
| CA | CB | NAM | 114.5° | 109.4° |
| CB | CA | H3 | 98.2° | 109.5° |
| CA | CB | H4 | 108.2° | 109.5° |
| CA | CB | H5 | 108.2° | 109.5° |
| CA | N | CAI | 109.3° | 110.9° |
| CA | N | H1 | 109.5° | 111.0° |
| N | CA | H3 | 98.4° | 109.5° |
| CB | NAM | CAH | 110.9° | 110.9° |
| NAM | CB | H4 | 108.2° | 109.5° |
| NAM | CB | H5 | 108.2° | 109.5° |
| CB | NAM | H18 | 109.1° | 111.1° |
| NAM | CAH | CAI | 107.6° | 109.4° |
| NAM | CAH | H12 | 109.9° | 109.5° |
| NAM | CAH | H13 | 109.9° | 109.5° |
| CAH | NAM | H18 | 109.1° | 111.0° |
| CAH | CAI | N | 109.9° | 109.3° |
| CAI | CAH | H12 | 109.9° | 109.5° |
| CAI | CAH | H13 | 109.9° | 109.5° |
| CAH | CAI | H14 | 109.4° | 109.5° |
| CAH | CAI | H15 | 109.4° | 109.5° |
| CAI | N | H1 | 109.6° | 111.0° |
| N | CAI | H14 | 109.4° | 109.5° |
| N | CAI | H15 | 109.4° | 109.5° |
| H4 | CB | H5 | 109.5° | 109.4° |
| H6 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H8 | 109.5° | 109.5° |
| H7 | CAA | H8 | 109.4° | 109.5° |
| H12 | CAH | H13 | 109.5° | 109.5° |
| H14 | CAI | H15 | 109.4° | 109.5° |
| H16 | NAB | H17 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAB | CAS | CAE | CAG | 179.4° | 180.0° |
| NAB | CAS | CAE | NAK | 179.6° | 179.9° |
| NAB | CAS | CAG | CAT | 179.8° | 179.9° |
| NAB | CAS | CAE | H9 | 0.4° | 0.3° |
| NAB | CAS | CAG | H11 | 0.2° | 0.0° |
| CAS | NAB | H16 | H17 | 120.0° | 179.9° |
| CAS | CAE | NAK | H9 | 180.0° | 179.8° |
| CAS | CAE | NAK | CAF | 0.2° | 0.0° |
| CAE | CAS | CAG | CAT | 0.4° | 0.0° |
| CAE | CAS | CAG | H11 | 179.6° | 179.9° |
| CAE | CAS | NAB | H16 | 180.0° | 0.0° |
| CAE | CAS | NAB | H17 | 60.0° | 180.0° |
| NAK | CAE | CAS | CAG | 0.2° | 0.0° |
| CAE | NAK | CAF | CAT | 0.3° | 0.0° |
| CAE | NAK | CAF | H10 | 179.7° | 180.0° |
| CAS | CAG | CAT | H11 | 180.0° | 179.9° |
| CAS | CAG | CAT | CAF | 0.3° | 0.1° |
| CAS | CAG | CAT | CAW | 179.8° | 180.0° |
| CAG | CAS | CAE | H9 | 179.8° | 179.7° |
| CAG | CAS | NAB | H16 | 0.6° | 180.0° |
| CAG | CAS | NAB | H17 | 120.6° | 0.0° |
| NAK | CAF | CAT | CAG | 0.1° | 0.1° |
| NAK | CAF | CAT | H10 | 180.0° | 180.0° |
| NAK | CAF | CAT | CAW | 179.5° | 180.0° |
| CAF | NAK | CAE | H9 | 179.8° | 179.7° |
| CAG | CAT | CAF | CAW | 179.6° | 179.9° |
| CAG | CAT | CAW | CAV | 85.5° | 123.3° |
| CAG | CAT | CAW | SAP | 95.5° | 57.0° |
| CAG | CAT | CAF | H10 | 180.0° | 180.0° |
| CAF | CAT | CAW | CAV | 94.0° | 56.6° |
| CAF | CAT | CAW | SAP | 84.9° | 123.1° |
| CAF | CAT | CAG | H11 | 179.7° | 180.0° |
| CAT | CAW | CAV | SAP | 179.1° | 179.8° |
| CAT | CAW | CAV | CAQ | 0.6° | 0.0° |
| CAT | CAW | CAV | NAL | 179.3° | 179.9° |
| CAT | CAW | SAP | CAU | 179.8° | 180.0° |
| CAW | CAT | CAF | H10 | 0.5° | 0.1° |
| CAW | CAT | CAG | H11 | 0.2° | 0.1° |
| CAA | CAQ | CAV | CAW | 22.6° | 173.9° |
| CAA | CAQ | CAV | OAC | 175.0° | 180.0° |
| CAA | CAQ | CAV | NAL | 157.4° | 6.0° |
| CAQ | CAA | H6 | H7 | 120.0° | 120.0° |
| CAQ | CAA | H6 | H8 | 120.0° | 120.0° |
| CAQ | CAA | H7 | H8 | 120.0° | 120.0° |
| CAW | CAV | CAQ | NAL | 180.0° | 179.9° |
| CAW | CAV | CAQ | OAC | 162.4° | 6.1° |
| CAV | CAW | SAP | CAU | 0.7° | 0.2° |
| CAW | CAV | NAL | CAU | 0.4° | 0.1° |
| SAP | CAW | CAV | CAQ | 179.7° | 179.8° |
| SAP | CAW | CAV | NAL | 0.3° | 0.1° |
| CAW | SAP | CAU | NAL | 0.9° | 0.3° |
| CAW | SAP | CAU | NAO | 178.8° | 180.0° |
| CAQ | CAV | NAL | CAU | 179.6° | 180.0° |
| CAV | CAQ | CAA | H6 | 175.1° | 90.0° |
| CAV | CAQ | CAA | H7 | 64.9° | 150.0° |
| CAV | CAQ | CAA | H8 | 55.1° | 30.0° |
| OAC | CAQ | CAV | NAL | 17.7° | 174.0° |
| OAC | CAQ | CAA | H6 | 0.0° | 90.0° |
| OAC | CAQ | CAA | H7 | 120.0° | 30.0° |
| OAC | CAQ | CAA | H8 | 120.0° | 150.0° |
| CAV | NAL | CAU | SAP | 0.9° | 0.3° |
| CAV | NAL | CAU | NAO | 179.1° | 180.0° |
| SAP | CAU | NAL | NAO | 178.1° | 179.7° |
| SAP | CAU | NAO | C | 19.5° | 179.7° |
| SAP | CAU | NAO | H20 | 160.5° | 0.4° |
| NAL | CAU | NAO | C | 162.8° | 0.1° |
| NAL | CAU | NAO | H20 | 17.2° | 180.0° |
| CAU | NAO | C | O | 1.0° | 0.0° |
| CAU | NAO | C | H20 | 180.0° | 179.9° |
| CAU | NAO | C | CA | 178.7° | 180.0° |
| O | C | NAO | CA | 179.7° | 180.0° |
| O | C | CA | CB | 56.7° | 100.1° |
| O | C | CA | N | 174.0° | 19.8° |
| O | C | CA | H3 | 42.5° | 139.9° |
| O | C | NAO | H20 | 179.0° | 179.9° |
| NAO | C | CA | CB | 123.0° | 80.0° |
| NAO | C | CA | N | 6.3° | 160.1° |
| NAO | C | CA | H3 | 137.8° | 40.1° |
| C | CA | CB | N | 160.8° | 120.0° |
| C | CA | CB | H3 | 99.1° | 120.1° |
| C | CA | N | H3 | 131.4° | 120.1° |
| C | CA | CB | NAM | 117.4° | 178.4° |
| C | CA | N | CAI | 49.4° | 179.3° |
| C | CA | N | H1 | 169.4° | 56.8° |
| C | CA | CB | H4 | 3.3° | 58.4° |
| C | CA | CB | H5 | 121.9° | 61.6° |
| CA | C | NAO | H20 | 1.3° | 0.0° |
| CB | CA | N | H3 | 99.8° | 119.9° |
| CA | CB | NAM | H4 | 120.8° | 120.0° |
| CA | CB | NAM | H5 | 120.7° | 120.0° |
| CA | CB | NAM | CAH | 23.2° | 59.3° |
| CB | CA | N | CAI | 79.3° | 59.3° |
| CB | CA | N | H1 | 40.7° | 176.8° |
| CA | CB | H4 | H5 | 117.7° | 120.0° |
| CA | CB | NAM | H18 | 143.5° | 176.8° |
| N | CA | CB | NAM | 43.5° | 58.4° |
| CA | N | CAI | CAH | 43.0° | 59.3° |
| CA | N | CAI | H1 | 120.0° | 123.8° |
| N | CA | CB | H4 | 164.2° | 61.6° |
| N | CA | CB | H5 | 77.3° | 178.4° |
| CA | N | CAI | H14 | 77.0° | 60.6° |
| CA | N | CAI | H15 | 163.1° | 179.3° |
| CB | NAM | CAH | H18 | 120.2° | 123.9° |
| CB | NAM | CAH | CAI | 60.5° | 59.3° |
| NAM | CB | CA | H3 | 143.5° | 61.5° |
| NAM | CB | H4 | H5 | 117.7° | 120.1° |
| CB | NAM | CAH | H12 | 59.2° | 179.3° |
| CB | NAM | CAH | H13 | 179.8° | 60.6° |
| NAM | CAH | CAI | H12 | 119.7° | 120.0° |
| NAM | CAH | CAI | H13 | 119.7° | 120.0° |
| NAM | CAH | CAI | N | 27.3° | 58.4° |
| CAH | NAM | CB | H4 | 97.5° | 60.7° |
| CAH | NAM | CB | H5 | 144.0° | 179.3° |
| NAM | CAH | H12 | H13 | 120.9° | 120.1° |
| NAM | CAH | CAI | H14 | 147.4° | 61.5° |
| NAM | CAH | CAI | H15 | 92.8° | 178.4° |
| CAH | CAI | N | H14 | 120.1° | 119.9° |
| CAH | CAI | N | H15 | 120.1° | 120.0° |
| CAH | CAI | N | H1 | 76.9° | 176.9° |
| CAI | CAH | H12 | H13 | 120.8° | 120.0° |
| CAH | CAI | H14 | H15 | 119.8° | 120.1° |
| CAI | CAH | NAM | H18 | 179.3° | 176.8° |
| CAI | N | CA | H3 | 179.1° | 60.6° |
| N | CAI | CAH | H12 | 92.4° | 178.4° |
| N | CAI | CAH | H13 | 147.0° | 61.6° |
| N | CAI | H14 | H15 | 119.8° | 120.1° |
| H1 | N | CA | H3 | 59.1° | 63.2° |
| H1 | N | CAI | H14 | 163.0° | 63.2° |
| H1 | N | CAI | H15 | 43.2° | 56.9° |
| H3 | CA | CB | H4 | 95.8° | 178.4° |
| H3 | CA | CB | H5 | 22.8° | 58.5° |
| H4 | CB | NAM | H18 | 22.7° | 63.2° |
| H5 | CB | NAM | H18 | 95.8° | 56.8° |
| H6 | CAA | H7 | H8 | 120.0° | 120.1° |
| H12 | CAH | CAI | H14 | 27.7° | 58.4° |
| H12 | CAH | CAI | H15 | 147.5° | 61.7° |
| H12 | CAH | NAM | H18 | 61.0° | 56.8° |
| H13 | CAH | CAI | H14 | 92.9° | 178.5° |
| H13 | CAH | CAI | H15 | 26.9° | 58.4° |
| H13 | CAH | NAM | H18 | 59.6° | 63.3° |
