QRB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAX | CAV | doub | 1.22Å | 1.30Å | |
| NAW | CAV | sing | 1.35Å | 1.29Å | |
| CAV | CAU | sing | 1.48Å | 1.48Å | |
| CAU | CAS | doub | 1.40Å | 1.39Å | Aromatic |
| CAU | CAT | sing | 1.40Å | 1.39Å | Aromatic |
| CAS | CAR | sing | 1.37Å | 1.38Å | Aromatic |
| CAT | CAN | doub | 1.38Å | 1.40Å | Aromatic |
| CAR | CAM | doub | 1.40Å | 1.40Å | Aromatic |
| CAN | CAM | sing | 1.39Å | 1.41Å | Aromatic |
| CAN | CAP | sing | 1.51Å | 1.49Å | |
| OAE | CAB | doub | 1.22Å | 1.22Å | |
| CAM | NAL | sing | 1.39Å | 1.41Å | |
| CAF | CAA | doub | 1.40Å | 1.39Å | Aromatic |
| CAF | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | CAA | sing | 1.48Å | 1.52Å | |
| CAB | NAC | sing | 1.35Å | 1.32Å | |
| CAP | CAQ | sing | 1.53Å | 1.51Å | |
| CAA | CAI | sing | 1.40Å | 1.39Å | Aromatic |
| CAG | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAK | sing | 1.51Å | 1.51Å | |
| NAL | CAK | sing | 1.47Å | 1.47Å | |
| NAL | CAO | sing | 1.46Å | 1.46Å | |
| NAC | OAD | sing | 1.42Å | 1.40Å | |
| CAQ | CAO | sing | 1.53Å | 1.51Å | |
| OAD | H1 | sing | 0.97Å | 0.95Å | |
| NAC | H2 | sing | 0.97Å | 1.00Å | |
| CAI | H3 | sing | 1.08Å | 1.08Å | |
| CAJ | H4 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAO | H9 | sing | 1.09Å | 1.10Å | |
| CAO | H10 | sing | 1.09Å | 1.10Å | |
| CAQ | H11 | sing | 1.09Å | 1.10Å | |
| CAQ | H12 | sing | 1.09Å | 1.10Å | |
| CAP | H13 | sing | 1.09Å | 1.10Å | |
| CAP | H14 | sing | 1.09Å | 1.10Å | |
| CAT | H15 | sing | 1.08Å | 1.08Å | |
| CAR | H16 | sing | 1.08Å | 1.08Å | |
| CAS | H17 | sing | 1.08Å | 1.08Å | |
| NAW | H18 | sing | 0.97Å | 1.00Å | |
| NAW | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAX | CAV | NAW | 122.3° | 120.0° |
| OAX | CAV | CAU | 117.7° | 120.0° |
| NAW | CAV | CAU | 120.0° | 120.0° |
| CAV | NAW | H18 | 120.0° | 120.0° |
| CAV | NAW | H19 | 120.0° | 119.9° |
| CAV | CAU | CAS | 120.4° | 120.2° |
| CAV | CAU | CAT | 120.6° | 120.2° |
| CAS | CAU | CAT | 118.9° | 119.6° |
| CAU | CAS | CAR | 121.0° | 119.8° |
| CAU | CAS | H17 | 119.5° | 120.1° |
| CAU | CAT | CAN | 121.2° | 120.4° |
| CAU | CAT | H15 | 119.4° | 119.8° |
| CAS | CAR | CAM | 120.4° | 120.6° |
| CAS | CAR | H16 | 119.8° | 119.7° |
| CAR | CAS | H17 | 119.4° | 120.1° |
| CAT | CAN | CAM | 119.5° | 120.0° |
| CAT | CAN | CAP | 120.8° | 118.0° |
| CAN | CAT | H15 | 119.4° | 119.8° |
| CAR | CAM | CAN | 118.9° | 119.6° |
| CAR | CAM | NAL | 121.1° | 117.5° |
| CAM | CAR | H16 | 119.8° | 119.6° |
| CAM | CAN | CAP | 119.7° | 122.0° |
| CAN | CAM | NAL | 120.0° | 122.9° |
| CAN | CAP | CAQ | 111.9° | 109.6° |
| CAN | CAP | H13 | 108.9° | 109.4° |
| CAN | CAP | H14 | 108.8° | 109.4° |
| OAE | CAB | CAA | 124.8° | 120.0° |
| OAE | CAB | NAC | 118.6° | 120.0° |
| CAM | NAL | CAK | 120.9° | 111.0° |
| CAM | NAL | CAO | 122.2° | 113.2° |
| CAA | CAF | CAG | 121.2° | 119.8° |
| CAF | CAA | CAB | 115.8° | 120.1° |
| CAF | CAA | CAI | 117.8° | 119.7° |
| CAA | CAF | H5 | 119.4° | 120.1° |
| CAF | CAG | CAH | 120.7° | 120.2° |
| CAG | CAF | H5 | 119.4° | 120.1° |
| CAF | CAG | H6 | 119.6° | 119.9° |
| CAA | CAB | NAC | 115.7° | 120.0° |
| CAB | CAA | CAI | 125.8° | 120.1° |
| CAB | NAC | OAD | 122.5° | 119.9° |
| CAB | NAC | H2 | 118.8° | 120.1° |
| CAP | CAQ | CAO | 110.8° | 107.9° |
| CAP | CAQ | H11 | 109.1° | 109.8° |
| CAP | CAQ | H12 | 109.2° | 109.8° |
| CAQ | CAP | H13 | 108.8° | 109.4° |
| CAQ | CAP | H14 | 108.9° | 109.4° |
| CAA | CAI | CAJ | 121.1° | 119.9° |
| CAA | CAI | H3 | 119.5° | 120.1° |
| CAG | CAH | CAJ | 118.3° | 120.3° |
| CAG | CAH | CAK | 123.7° | 119.9° |
| CAH | CAG | H6 | 119.6° | 119.9° |
| CAI | CAJ | CAH | 120.7° | 120.1° |
| CAJ | CAI | H3 | 119.5° | 120.1° |
| CAI | CAJ | H4 | 119.6° | 119.9° |
| CAJ | CAH | CAK | 118.0° | 119.8° |
| CAH | CAJ | H4 | 119.6° | 120.0° |
| CAH | CAK | NAL | 113.9° | 109.5° |
| CAH | CAK | H7 | 108.3° | 109.5° |
| CAH | CAK | H8 | 108.4° | 109.5° |
| CAK | NAL | CAO | 115.9° | 111.0° |
| NAL | CAK | H7 | 108.4° | 109.5° |
| NAL | CAK | H8 | 108.3° | 109.5° |
| NAL | CAO | CAQ | 112.6° | 108.7° |
| NAL | CAO | H9 | 108.7° | 109.6° |
| NAL | CAO | H10 | 108.7° | 109.6° |
| NAC | OAD | H1 | 109.5° | 113.9° |
| OAD | NAC | H2 | 118.8° | 120.0° |
| CAQ | CAO | H9 | 108.7° | 109.6° |
| CAQ | CAO | H10 | 108.7° | 109.7° |
| CAO | CAQ | H11 | 109.2° | 109.7° |
| CAO | CAQ | H12 | 109.1° | 109.8° |
| H7 | CAK | H8 | 109.5° | 109.5° |
| H9 | CAO | H10 | 109.5° | 109.6° |
| H11 | CAQ | H12 | 109.5° | 109.8° |
| H13 | CAP | H14 | 109.5° | 109.4° |
| H18 | NAW | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAX | CAV | NAW | CAU | 177.5° | 180.0° |
| OAX | CAV | CAU | CAS | 26.7° | 180.0° |
| OAX | CAV | CAU | CAT | 152.9° | 0.1° |
| OAX | CAV | NAW | H18 | 0.0° | 179.9° |
| OAX | CAV | NAW | H19 | 180.0° | 0.1° |
| NAW | CAV | CAU | CAS | 155.7° | 0.0° |
| NAW | CAV | CAU | CAT | 24.7° | 179.9° |
| CAV | NAW | H18 | H19 | 180.0° | 179.9° |
| CAV | CAU | CAS | CAT | 179.6° | 180.0° |
| CAV | CAU | CAS | CAR | 178.4° | 179.9° |
| CAV | CAU | CAT | CAN | 179.2° | 180.0° |
| CAV | CAU | CAT | H15 | 0.8° | 0.0° |
| CAV | CAU | CAS | H17 | 1.6° | 0.2° |
| CAU | CAV | NAW | H18 | 177.5° | 0.1° |
| CAU | CAV | NAW | H19 | 2.5° | 179.9° |
| CAU | CAS | CAR | H17 | 180.0° | 180.0° |
| CAS | CAU | CAT | CAN | 0.4° | 0.1° |
| CAU | CAS | CAR | CAM | 0.6° | 0.0° |
| CAS | CAU | CAT | H15 | 179.6° | 179.9° |
| CAU | CAS | CAR | H16 | 179.4° | 180.0° |
| CAT | CAU | CAS | CAR | 1.3° | 0.2° |
| CAU | CAT | CAN | H15 | 180.0° | 180.0° |
| CAU | CAT | CAN | CAM | 1.1° | 0.2° |
| CAU | CAT | CAN | CAP | 178.9° | 179.6° |
| CAT | CAU | CAS | H17 | 178.7° | 179.8° |
| CAS | CAR | CAM | H16 | 180.0° | 180.0° |
| CAS | CAR | CAM | CAN | 0.9° | 0.2° |
| CAS | CAR | CAM | NAL | 179.1° | 179.6° |
| CAT | CAN | CAM | CAR | 1.7° | 0.3° |
| CAT | CAN | CAM | CAP | 177.8° | 179.8° |
| CAT | CAN | CAM | NAL | 179.9° | 179.5° |
| CAT | CAN | CAP | CAQ | 149.5° | 164.7° |
| CAT | CAN | CAP | H13 | 90.1° | 44.7° |
| CAT | CAN | CAP | H14 | 29.2° | 75.2° |
| CAR | CAM | CAN | NAL | 178.2° | 179.8° |
| CAR | CAM | CAN | CAP | 179.6° | 179.5° |
| CAR | CAM | NAL | CAK | 17.5° | 34.3° |
| CAR | CAM | NAL | CAO | 174.8° | 159.9° |
| CAM | CAR | CAS | H17 | 179.4° | 179.9° |
| CAM | CAN | CAP | CAQ | 28.3° | 15.5° |
| CAN | CAM | NAL | CAK | 160.7° | 145.9° |
| CAN | CAM | NAL | CAO | 7.0° | 20.3° |
| CAM | CAN | CAP | H13 | 92.1° | 135.5° |
| CAM | CAN | CAP | H14 | 148.7° | 104.6° |
| CAM | CAN | CAT | H15 | 178.9° | 179.8° |
| CAN | CAM | CAR | H16 | 179.1° | 179.8° |
| CAP | CAN | CAM | NAL | 2.2° | 0.7° |
| CAN | CAP | CAQ | H13 | 120.4° | 120.0° |
| CAN | CAP | CAQ | H14 | 120.4° | 120.1° |
| CAN | CAP | CAQ | CAO | 53.2° | 47.1° |
| CAN | CAP | CAQ | H11 | 173.4° | 72.4° |
| CAN | CAP | CAQ | H12 | 67.0° | 166.8° |
| CAN | CAP | H13 | H14 | 118.9° | 119.9° |
| CAP | CAN | CAT | H15 | 1.1° | 0.4° |
| OAE | CAB | CAA | CAF | 28.9° | 179.8° |
| OAE | CAB | CAA | NAC | 169.1° | 179.9° |
| OAE | CAB | CAA | CAI | 159.6° | 0.1° |
| OAE | CAB | NAC | OAD | 4.1° | 0.1° |
| OAE | CAB | NAC | H2 | 175.9° | 179.9° |
| CAM | NAL | CAK | CAH | 81.6° | 169.7° |
| CAM | NAL | CAK | CAO | 168.4° | 126.8° |
| CAM | NAL | CAO | CAQ | 19.4° | 53.6° |
| CAM | NAL | CAK | H7 | 39.0° | 70.3° |
| CAM | NAL | CAK | H8 | 157.8° | 49.7° |
| CAM | NAL | CAO | H9 | 139.9° | 173.4° |
| CAM | NAL | CAO | H10 | 101.0° | 66.3° |
| NAL | CAM | CAR | H16 | 0.9° | 0.4° |
| CAA | CAF | CAG | H5 | 180.0° | 179.9° |
| CAF | CAA | CAB | CAI | 171.5° | 179.7° |
| CAF | CAA | CAB | NAC | 140.2° | 0.3° |
| CAA | CAF | CAG | CAH | 2.3° | 0.1° |
| CAF | CAA | CAI | CAJ | 1.0° | 0.2° |
| CAF | CAA | CAI | H3 | 179.1° | 179.8° |
| CAA | CAF | CAG | H6 | 177.7° | 180.0° |
| CAG | CAF | CAA | CAB | 173.3° | 179.9° |
| CAG | CAF | CAA | CAI | 1.1° | 0.2° |
| CAF | CAG | CAH | H6 | 180.0° | 179.9° |
| CAF | CAG | CAH | CAJ | 3.2° | 0.4° |
| CAF | CAG | CAH | CAK | 179.2° | 180.0° |
| CAB | CAA | CAI | CAJ | 172.3° | 179.9° |
| CAA | CAB | NAC | OAD | 173.9° | 180.0° |
| CAA | CAB | NAC | H2 | 6.1° | 0.0° |
| CAB | CAA | CAI | H3 | 7.7° | 0.1° |
| CAB | CAA | CAF | H5 | 6.7° | 0.0° |
| NAC | CAB | CAA | CAI | 31.3° | 180.0° |
| CAB | NAC | OAD | H2 | 180.0° | 180.0° |
| CAB | NAC | OAD | H1 | 2.0° | 180.0° |
| CAP | CAQ | CAO | NAL | 48.8° | 68.3° |
| CAP | CAQ | CAO | H11 | 120.2° | 119.6° |
| CAP | CAQ | CAO | H12 | 120.2° | 119.7° |
| CAP | CAQ | CAO | H9 | 169.2° | 172.0° |
| CAP | CAQ | CAO | H10 | 71.7° | 51.6° |
| CAP | CAQ | H11 | H12 | 119.4° | 120.8° |
| CAQ | CAP | H13 | H14 | 118.9° | 119.9° |
| CAA | CAI | CAJ | H3 | 180.0° | 180.0° |
| CAA | CAI | CAJ | CAH | 2.0° | 0.1° |
| CAA | CAI | CAJ | H4 | 178.0° | 180.0° |
| CAI | CAA | CAF | H5 | 178.9° | 179.7° |
| CAG | CAH | CAJ | CAI | 3.1° | 0.4° |
| CAG | CAH | CAJ | CAK | 177.7° | 179.7° |
| CAG | CAH | CAK | NAL | 2.0° | 83.2° |
| CAG | CAH | CAJ | H4 | 176.9° | 179.7° |
| CAH | CAG | CAF | H5 | 177.7° | 180.0° |
| CAG | CAH | CAK | H7 | 118.7° | 156.8° |
| CAG | CAH | CAK | H8 | 122.6° | 36.7° |
| CAI | CAJ | CAH | H4 | 180.0° | 179.9° |
| CAI | CAJ | CAH | CAK | 179.2° | 180.0° |
| CAJ | CAH | CAK | NAL | 179.6° | 97.1° |
| CAH | CAJ | CAI | H3 | 178.0° | 179.9° |
| CAJ | CAH | CAG | H6 | 176.8° | 179.8° |
| CAJ | CAH | CAK | H7 | 58.9° | 22.9° |
| CAJ | CAH | CAK | H8 | 59.8° | 142.9° |
| CAH | CAK | NAL | H7 | 120.6° | 120.0° |
| CAH | CAK | NAL | H8 | 120.6° | 120.0° |
| CAH | CAK | NAL | CAO | 86.8° | 63.5° |
| CAK | CAH | CAJ | H4 | 0.8° | 0.0° |
| CAK | CAH | CAG | H6 | 0.8° | 0.1° |
| CAH | CAK | H7 | H8 | 118.0° | 120.0° |
| CAK | NAL | CAO | CAQ | 172.3° | 179.2° |
| NAL | CAK | H7 | H8 | 118.0° | 120.0° |
| CAK | NAL | CAO | H9 | 51.9° | 61.0° |
| CAK | NAL | CAO | H10 | 67.2° | 59.3° |
| NAL | CAO | CAQ | H9 | 120.5° | 119.8° |
| NAL | CAO | CAQ | H10 | 120.5° | 119.8° |
| CAO | NAL | CAK | H7 | 152.5° | 56.5° |
| CAO | NAL | CAK | H8 | 33.8° | 176.5° |
| NAL | CAO | H9 | H10 | 118.6° | 120.3° |
| NAL | CAO | CAQ | H11 | 169.0° | 51.3° |
| NAL | CAO | CAQ | H12 | 71.4° | 172.1° |
| CAQ | CAO | H9 | H10 | 118.6° | 120.5° |
| CAO | CAQ | H11 | H12 | 119.4° | 120.7° |
| CAO | CAQ | CAP | H13 | 67.2° | 167.2° |
| CAO | CAQ | CAP | H14 | 173.5° | 72.9° |
| H1 | OAD | NAC | H2 | 178.0° | 0.0° |
| H3 | CAI | CAJ | H4 | 2.0° | 0.0° |
| H5 | CAF | CAG | H6 | 2.3° | 0.1° |
| H9 | CAO | CAQ | H11 | 70.6° | 68.4° |
| H9 | CAO | CAQ | H12 | 49.0° | 52.3° |
| H10 | CAO | CAQ | H11 | 48.5° | 171.1° |
| H10 | CAO | CAQ | H12 | 168.1° | 68.1° |
| H11 | CAQ | CAP | H13 | 53.0° | 47.6° |
| H11 | CAQ | CAP | H14 | 66.3° | 167.5° |
| H12 | CAQ | CAP | H13 | 172.6° | 73.2° |
| H12 | CAQ | CAP | H14 | 53.3° | 46.7° |
| H16 | CAR | CAS | H17 | 0.6° | 0.1° |
