BQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAC | doub | 1.38Å | 1.48Å | Aromatic |
| CAB | CAA | sing | 1.38Å | 1.45Å | Aromatic |
| CAC | CAD | sing | 1.39Å | 1.36Å | Aromatic |
| CAA | CAF | doub | 1.38Å | 1.42Å | Aromatic |
| CAH | CAI | sing | 1.51Å | 1.58Å | |
| CAH | OAG | sing | 1.43Å | 1.46Å | |
| SAJ | CAI | sing | 1.71Å | 1.76Å | Aromatic |
| SAJ | CAK | sing | 1.76Å | 1.73Å | Aromatic |
| CAD | OAG | sing | 1.36Å | 1.38Å | |
| CAD | CAE | doub | 1.39Å | 1.41Å | Aromatic |
| CAI | NAM | doub | 1.29Å | 1.35Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.46Å | Aromatic |
| CAK | CAL | doub | 1.35Å | 1.37Å | Aromatic |
| NAM | CAL | sing | 1.32Å | 1.32Å | Aromatic |
| CAL | CAN | sing | 1.48Å | 1.45Å | |
| CAN | CAS | doub | 1.39Å | 1.42Å | Aromatic |
| CAN | CAO | sing | 1.39Å | 1.38Å | Aromatic |
| CAS | CAR | sing | 1.38Å | 1.36Å | Aromatic |
| CAO | CAP | doub | 1.38Å | 1.40Å | Aromatic |
| CAR | CAU | sing | 1.51Å | 1.45Å | |
| CAR | CAQ | doub | 1.39Å | 1.40Å | Aromatic |
| CAP | CAQ | sing | 1.39Å | 1.38Å | Aromatic |
| OAY | CAW | doub | 1.21Å | 1.22Å | |
| CAU | CAV | sing | 1.53Å | 1.57Å | |
| CAQ | NAT | sing | 1.40Å | 1.38Å | |
| CAW | CAV | sing | 1.51Å | 1.47Å | |
| CAW | OAX | sing | 1.34Å | 1.21Å | |
| CAB | H1 | sing | 1.08Å | 1.08Å | |
| CAV | H2 | sing | 1.09Å | 1.10Å | |
| CAV | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.08Å | 1.08Å | |
| CAA | H5 | sing | 1.08Å | 1.08Å | |
| CAE | H6 | sing | 1.08Å | 1.08Å | |
| CAF | H7 | sing | 1.08Å | 1.08Å | |
| CAH | H8 | sing | 1.09Å | 1.10Å | |
| CAH | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.08Å | 1.08Å | |
| CAO | H11 | sing | 1.08Å | 1.08Å | |
| CAP | H12 | sing | 1.08Å | 1.08Å | |
| CAS | H13 | sing | 1.08Å | 1.08Å | |
| CAU | H14 | sing | 1.09Å | 1.10Å | |
| CAU | H15 | sing | 1.09Å | 1.10Å | |
| NAT | H16 | sing | 0.97Å | 1.00Å | |
| NAT | H17 | sing | 0.97Å | 1.00Å | |
| OAX | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAB | CAA | 119.2° | 120.1° |
| CAB | CAC | CAD | 117.7° | 119.9° |
| CAC | CAB | H1 | 120.4° | 119.9° |
| CAB | CAC | H4 | 121.2° | 120.1° |
| CAB | CAA | CAF | 121.5° | 120.1° |
| CAA | CAB | H1 | 120.4° | 120.0° |
| CAB | CAA | H5 | 119.2° | 119.9° |
| CAC | CAD | OAG | 117.2° | 120.1° |
| CAC | CAD | CAE | 123.2° | 119.9° |
| CAD | CAC | H4 | 121.2° | 120.0° |
| CAA | CAF | CAE | 116.0° | 120.1° |
| CAF | CAA | H5 | 119.2° | 120.0° |
| CAA | CAF | H7 | 122.0° | 120.0° |
| CAI | CAH | OAG | 108.6° | 109.5° |
| CAH | CAI | SAJ | 125.1° | 124.8° |
| CAH | CAI | NAM | 123.7° | 124.8° |
| CAI | CAH | H8 | 109.7° | 109.5° |
| CAI | CAH | H9 | 109.7° | 109.5° |
| CAH | OAG | CAD | 120.8° | 117.0° |
| OAG | CAH | H8 | 109.7° | 109.5° |
| OAG | CAH | H9 | 109.7° | 109.4° |
| CAI | SAJ | CAK | 88.4° | 90.4° |
| SAJ | CAI | NAM | 111.1° | 110.5° |
| SAJ | CAK | CAL | 112.0° | 107.9° |
| SAJ | CAK | H10 | 124.0° | 126.1° |
| OAG | CAD | CAE | 119.6° | 120.0° |
| CAD | CAE | CAF | 121.7° | 119.9° |
| CAD | CAE | H6 | 119.2° | 120.1° |
| CAI | NAM | CAL | 114.6° | 117.1° |
| CAF | CAE | H6 | 119.2° | 120.0° |
| CAE | CAF | H7 | 122.0° | 119.9° |
| CAK | CAL | NAM | 113.7° | 114.1° |
| CAK | CAL | CAN | 122.8° | 122.9° |
| CAL | CAK | H10 | 124.0° | 126.0° |
| NAM | CAL | CAN | 122.5° | 123.0° |
| CAL | CAN | CAS | 116.5° | 120.1° |
| CAL | CAN | CAO | 120.6° | 120.0° |
| CAS | CAN | CAO | 122.4° | 119.9° |
| CAN | CAS | CAR | 121.5° | 120.0° |
| CAN | CAS | H13 | 119.3° | 120.0° |
| CAN | CAO | CAP | 114.6° | 119.9° |
| CAN | CAO | H11 | 122.7° | 120.1° |
| CAS | CAR | CAU | 120.4° | 120.0° |
| CAS | CAR | CAQ | 116.4° | 120.0° |
| CAR | CAS | H13 | 119.3° | 120.0° |
| CAO | CAP | CAQ | 122.8° | 120.1° |
| CAP | CAO | H11 | 122.7° | 120.0° |
| CAO | CAP | H12 | 118.6° | 119.9° |
| CAU | CAR | CAQ | 123.0° | 120.0° |
| CAR | CAU | CAV | 109.2° | 109.5° |
| CAR | CAU | H14 | 109.6° | 109.5° |
| CAR | CAU | H15 | 109.5° | 109.4° |
| CAR | CAQ | CAP | 121.6° | 120.1° |
| CAR | CAQ | NAT | 125.4° | 120.0° |
| CAP | CAQ | NAT | 113.0° | 119.9° |
| CAQ | CAP | H12 | 118.6° | 120.0° |
| OAY | CAW | CAV | 121.1° | 120.0° |
| OAY | CAW | OAX | 122.3° | 120.1° |
| CAU | CAV | CAW | 116.0° | 109.5° |
| CAU | CAV | H2 | 107.8° | 109.5° |
| CAU | CAV | H3 | 107.8° | 109.4° |
| CAV | CAU | H14 | 109.5° | 109.4° |
| CAV | CAU | H15 | 109.6° | 109.5° |
| CAQ | NAT | H16 | 109.5° | 120.0° |
| CAQ | NAT | H17 | 109.4° | 120.0° |
| CAV | CAW | OAX | 116.2° | 119.9° |
| CAW | CAV | H2 | 107.8° | 109.5° |
| CAW | CAV | H3 | 107.8° | 109.5° |
| CAW | OAX | H18 | 109.5° | 116.9° |
| H2 | CAV | H3 | 109.5° | 109.5° |
| H8 | CAH | H9 | 109.4° | 109.4° |
| H14 | CAU | H15 | 109.5° | 109.5° |
| H16 | NAT | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAB | CAA | H1 | 180.0° | 179.8° |
| CAB | CAC | CAD | H4 | 180.0° | 179.9° |
| CAC | CAB | CAA | CAF | 5.3° | 0.1° |
| CAB | CAC | CAD | OAG | 171.5° | 180.0° |
| CAB | CAC | CAD | CAE | 7.2° | 0.1° |
| CAC | CAB | CAA | H5 | 174.7° | 180.0° |
| CAA | CAB | CAC | CAD | 3.0° | 0.0° |
| CAB | CAA | CAF | H5 | 180.0° | 179.9° |
| CAB | CAA | CAF | CAE | 8.9° | 0.1° |
| CAA | CAB | CAC | H4 | 177.1° | 179.9° |
| CAB | CAA | CAF | H7 | 171.1° | 180.0° |
| CAC | CAD | OAG | CAH | 95.0° | 179.9° |
| CAC | CAD | OAG | CAE | 178.8° | 179.9° |
| CAC | CAD | CAE | CAF | 3.3° | 0.0° |
| CAD | CAC | CAB | H1 | 177.0° | 179.8° |
| CAC | CAD | CAE | H6 | 176.7° | 180.0° |
| CAA | CAF | CAE | CAD | 4.9° | 0.0° |
| CAA | CAF | CAE | H7 | 180.0° | 179.9° |
| CAF | CAA | CAB | H1 | 174.7° | 179.7° |
| CAA | CAF | CAE | H6 | 175.1° | 180.0° |
| CAI | CAH | OAG | H8 | 119.9° | 120.1° |
| CAI | CAH | OAG | H9 | 119.9° | 120.0° |
| CAH | CAI | SAJ | NAM | 176.8° | 179.7° |
| CAH | CAI | SAJ | CAK | 173.1° | 180.0° |
| CAI | CAH | OAG | CAD | 167.5° | 180.0° |
| CAH | CAI | NAM | CAL | 171.6° | 180.0° |
| CAI | CAH | H8 | H9 | 120.4° | 120.1° |
| OAG | CAH | CAI | SAJ | 174.0° | 90.3° |
| CAH | OAG | CAD | CAE | 83.7° | 0.0° |
| OAG | CAH | CAI | NAM | 2.5° | 90.0° |
| OAG | CAH | H8 | H9 | 120.4° | 119.9° |
| CAI | SAJ | CAK | CAL | 1.5° | 0.2° |
| SAJ | CAI | NAM | CAL | 5.2° | 0.3° |
| SAJ | CAI | CAH | H8 | 54.1° | 149.7° |
| SAJ | CAI | CAH | H9 | 66.2° | 29.7° |
| CAI | SAJ | CAK | H10 | 178.5° | 179.9° |
| CAK | SAJ | CAI | NAM | 3.7° | 0.3° |
| SAJ | CAK | CAL | H10 | 180.0° | 179.9° |
| SAJ | CAK | CAL | NAM | 1.1° | 0.1° |
| SAJ | CAK | CAL | CAN | 167.5° | 179.9° |
| OAG | CAD | CAE | CAF | 175.4° | 180.0° |
| OAG | CAD | CAC | H4 | 8.4° | 0.1° |
| OAG | CAD | CAE | H6 | 4.6° | 0.0° |
| CAD | OAG | CAH | H8 | 47.7° | 60.0° |
| CAD | OAG | CAH | H9 | 72.6° | 60.0° |
| CAD | CAE | CAF | H6 | 180.0° | 180.0° |
| CAE | CAD | CAC | H4 | 172.8° | 180.0° |
| CAD | CAE | CAF | H7 | 175.1° | 180.0° |
| CAI | NAM | CAL | CAK | 4.1° | 0.1° |
| CAI | NAM | CAL | CAN | 164.5° | 179.9° |
| NAM | CAI | CAH | H8 | 122.4° | 30.0° |
| NAM | CAI | CAH | H9 | 117.4° | 150.0° |
| CAE | CAF | CAA | H5 | 171.1° | 180.0° |
| CAK | CAL | NAM | CAN | 168.6° | 180.0° |
| CAK | CAL | CAN | CAS | 1.9° | 180.0° |
| CAK | CAL | CAN | CAO | 171.1° | 0.3° |
| NAM | CAL | CAN | CAS | 165.7° | 0.1° |
| NAM | CAL | CAN | CAO | 21.3° | 179.7° |
| NAM | CAL | CAK | H10 | 178.9° | 180.0° |
| CAL | CAN | CAS | CAO | 172.8° | 179.7° |
| CAL | CAN | CAS | CAR | 179.8° | 179.8° |
| CAL | CAN | CAO | CAP | 174.2° | 180.0° |
| CAN | CAL | CAK | H10 | 12.5° | 0.0° |
| CAL | CAN | CAO | H11 | 5.8° | 0.1° |
| CAL | CAN | CAS | H13 | 0.3° | 0.1° |
| CAN | CAS | CAR | H13 | 180.0° | 179.6° |
| CAS | CAN | CAO | CAP | 1.7° | 0.3° |
| CAN | CAS | CAR | CAU | 170.4° | 179.7° |
| CAN | CAS | CAR | CAQ | 4.8° | 0.6° |
| CAS | CAN | CAO | H11 | 178.3° | 179.8° |
| CAO | CAN | CAS | CAR | 7.4° | 0.6° |
| CAN | CAO | CAP | H11 | 180.0° | 179.9° |
| CAN | CAO | CAP | CAQ | 6.3° | 0.0° |
| CAN | CAO | CAP | H12 | 173.7° | 180.0° |
| CAO | CAN | CAS | H13 | 172.6° | 179.8° |
| CAS | CAR | CAU | CAQ | 174.8° | 179.7° |
| CAS | CAR | CAQ | CAP | 3.1° | 0.3° |
| CAS | CAR | CAU | CAV | 111.9° | 94.7° |
| CAS | CAR | CAQ | NAT | 175.0° | 179.7° |
| CAS | CAR | CAU | H14 | 128.2° | 145.3° |
| CAS | CAR | CAU | H15 | 8.1° | 25.3° |
| CAO | CAP | CAQ | CAR | 9.1° | 0.0° |
| CAO | CAP | CAQ | H12 | 180.0° | 180.0° |
| CAO | CAP | CAQ | NAT | 169.3° | 180.0° |
| CAU | CAR | CAQ | CAP | 178.1° | 180.0° |
| CAR | CAU | CAV | H14 | 120.0° | 120.0° |
| CAR | CAU | CAV | H15 | 120.0° | 120.0° |
| CAU | CAR | CAQ | NAT | 0.0° | 0.1° |
| CAR | CAU | CAV | CAW | 49.7° | 180.0° |
| CAR | CAU | CAV | H2 | 71.2° | 60.0° |
| CAR | CAU | CAV | H3 | 170.6° | 60.0° |
| CAU | CAR | CAS | H13 | 9.6° | 0.1° |
| CAR | CAU | H14 | H15 | 120.1° | 120.0° |
| CAR | CAQ | CAP | NAT | 178.4° | 179.9° |
| CAQ | CAR | CAU | CAV | 62.9° | 84.9° |
| CAR | CAQ | CAP | H12 | 170.9° | 180.0° |
| CAQ | CAR | CAS | H13 | 175.2° | 179.8° |
| CAQ | CAR | CAU | H14 | 57.1° | 35.0° |
| CAQ | CAR | CAU | H15 | 177.1° | 155.0° |
| CAR | CAQ | NAT | H16 | 180.0° | 180.0° |
| CAR | CAQ | NAT | H17 | 60.0° | 0.0° |
| CAQ | CAP | CAO | H11 | 173.7° | 180.0° |
| CAP | CAQ | NAT | H16 | 1.7° | 0.0° |
| CAP | CAQ | NAT | H17 | 121.7° | 180.0° |
| OAY | CAW | CAV | CAU | 52.2° | 0.0° |
| OAY | CAW | CAV | OAX | 172.9° | 180.0° |
| OAY | CAW | CAV | H2 | 173.2° | 120.0° |
| OAY | CAW | CAV | H3 | 68.7° | 120.0° |
| OAY | CAW | OAX | H18 | 0.0° | 0.0° |
| CAU | CAV | CAW | H2 | 120.9° | 120.1° |
| CAU | CAV | CAW | H3 | 120.9° | 119.9° |
| CAU | CAV | CAW | OAX | 120.7° | 180.0° |
| CAU | CAV | H2 | H3 | 117.0° | 120.0° |
| CAV | CAU | H14 | H15 | 120.1° | 120.1° |
| NAT | CAQ | CAP | H12 | 10.7° | 0.1° |
| CAQ | NAT | H16 | H17 | 120.0° | 180.0° |
| CAW | CAV | H2 | H3 | 117.0° | 120.0° |
| CAW | CAV | CAU | H14 | 169.7° | 60.1° |
| CAW | CAV | CAU | H15 | 70.3° | 60.0° |
| CAV | CAW | OAX | H18 | 172.8° | 180.0° |
| OAX | CAW | CAV | H2 | 0.2° | 60.0° |
| OAX | CAW | CAV | H3 | 118.4° | 60.0° |
| H1 | CAB | CAC | H4 | 3.0° | 0.3° |
| H1 | CAB | CAA | H5 | 5.3° | 0.2° |
| H2 | CAV | CAU | H14 | 48.7° | 60.0° |
| H2 | CAV | CAU | H15 | 168.8° | 180.0° |
| H3 | CAV | CAU | H14 | 69.4° | 180.0° |
| H3 | CAV | CAU | H15 | 50.6° | 60.0° |
| H5 | CAA | CAF | H7 | 8.9° | 0.0° |
| H6 | CAE | CAF | H7 | 4.9° | 0.0° |
| H11 | CAO | CAP | H12 | 6.3° | 0.1° |
