8OT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAJ | doub | 1.36Å | 1.41Å | Aromatic |
| CAE | CAF | sing | 1.40Å | 1.41Å | Aromatic |
| CAJ | C5 | sing | 1.40Å | 1.45Å | Aromatic |
| CAO | CAN | sing | 1.53Å | 1.50Å | |
| CAO | CAP | sing | 1.51Å | 1.56Å | |
| NAC | CAF | sing | 1.39Å | 1.35Å | |
| CAF | CAG | doub | 1.38Å | 1.43Å | Aromatic |
| NAD | CAN | sing | 1.46Å | 1.45Å | |
| NAD | C4 | sing | 1.38Å | 1.37Å | |
| CAP | CAV | doub | 1.33Å | 1.35Å | Aromatic |
| CAP | SAY | sing | 1.76Å | 1.60Å | Aromatic |
| CAV | CAW | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.45Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.43Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.39Å | Aromatic |
| CAW | CAX | doub | 1.33Å | 1.33Å | Aromatic |
| SAY | CAX | sing | 1.76Å | 1.68Å | Aromatic |
| CAG | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| C6 | N1 | doub | 1.34Å | 1.41Å | Aromatic |
| N3 | C2 | doub | 1.33Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | CAM | sing | 1.48Å | 1.42Å | |
| CAM | CAU | doub | 1.39Å | 1.41Å | Aromatic |
| CAM | CAQ | sing | 1.39Å | 1.40Å | Aromatic |
| CAU | CAT | sing | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAR | doub | 1.38Å | 1.40Å | Aromatic |
| CAT | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| CAQ | H1 | sing | 1.08Å | 1.08Å | |
| CAR | H2 | sing | 1.08Å | 1.08Å | |
| CAS | H3 | sing | 1.08Å | 1.08Å | |
| CAT | H4 | sing | 1.08Å | 1.08Å | |
| CAU | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| NAC | H7 | sing | 0.97Å | 1.00Å | |
| NAC | H8 | sing | 0.97Å | 1.00Å | |
| CAE | H9 | sing | 1.08Å | 1.08Å | |
| CAJ | H10 | sing | 1.08Å | 1.08Å | |
| NAD | H11 | sing | 0.97Å | 1.00Å | |
| CAN | H12 | sing | 1.09Å | 1.10Å | |
| CAN | H13 | sing | 1.09Å | 1.10Å | |
| CAO | H14 | sing | 1.09Å | 1.10Å | |
| CAO | H15 | sing | 1.09Å | 1.10Å | |
| CAX | H16 | sing | 1.08Å | 1.08Å | |
| CAW | H17 | sing | 1.08Å | 1.08Å | |
| CAV | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAE | CAF | 117.0° | 120.8° |
| CAE | CAJ | C5 | 124.4° | 119.8° |
| CAJ | CAE | H9 | 121.5° | 119.6° |
| CAE | CAJ | H10 | 117.8° | 120.1° |
| CAE | CAF | NAC | 120.5° | 119.6° |
| CAE | CAF | CAG | 120.0° | 120.7° |
| CAF | CAE | H9 | 121.5° | 119.6° |
| CAJ | C5 | C4 | 125.6° | 121.9° |
| CAJ | C5 | C6 | 118.6° | 119.8° |
| C5 | CAJ | H10 | 117.8° | 120.1° |
| CAN | CAO | CAP | 107.9° | 109.5° |
| CAO | CAN | NAD | 107.9° | 109.5° |
| CAO | CAN | H12 | 109.9° | 109.4° |
| CAO | CAN | H13 | 109.9° | 109.5° |
| CAN | CAO | H14 | 109.9° | 109.4° |
| CAN | CAO | H15 | 109.9° | 109.5° |
| CAO | CAP | CAV | 125.2° | 125.2° |
| CAO | CAP | SAY | 127.5° | 125.2° |
| CAP | CAO | H14 | 109.9° | 109.5° |
| CAP | CAO | H15 | 109.9° | 109.5° |
| NAC | CAF | CAG | 119.5° | 119.7° |
| CAF | NAC | H7 | 109.5° | 120.0° |
| CAF | NAC | H8 | 109.5° | 120.0° |
| CAF | CAG | C6 | 123.1° | 119.4° |
| CAF | CAG | H6 | 118.4° | 120.3° |
| CAN | NAD | C4 | 120.9° | 120.0° |
| CAN | NAD | H11 | 106.5° | 120.0° |
| NAD | CAN | H12 | 109.9° | 109.5° |
| NAD | CAN | H13 | 109.8° | 109.5° |
| NAD | C4 | C5 | 118.3° | 120.9° |
| NAD | C4 | N3 | 121.1° | 120.8° |
| C4 | NAD | H11 | 106.5° | 120.0° |
| CAV | CAP | SAY | 107.3° | 109.6° |
| CAP | CAV | CAW | 115.7° | 114.9° |
| CAP | CAV | H18 | 122.1° | 122.6° |
| CAP | SAY | CAX | 96.9° | 91.0° |
| CAV | CAW | CAX | 112.8° | 114.9° |
| CAV | CAW | H17 | 123.6° | 122.5° |
| CAW | CAV | H18 | 122.1° | 122.6° |
| C4 | C5 | C6 | 115.8° | 118.3° |
| C5 | C4 | N3 | 120.6° | 118.4° |
| C5 | C6 | CAG | 116.8° | 119.4° |
| C5 | C6 | N1 | 119.8° | 118.8° |
| C4 | N3 | C2 | 122.4° | 121.4° |
| CAW | CAX | SAY | 107.2° | 109.6° |
| CAW | CAX | H16 | 126.4° | 125.2° |
| CAX | CAW | H17 | 123.6° | 122.5° |
| SAY | CAX | H16 | 126.4° | 125.2° |
| CAG | C6 | N1 | 123.3° | 121.8° |
| C6 | CAG | H6 | 118.4° | 120.3° |
| C6 | N1 | C2 | 122.6° | 120.4° |
| N3 | C2 | N1 | 118.7° | 122.7° |
| N3 | C2 | CAM | 119.7° | 118.7° |
| N1 | C2 | CAM | 121.5° | 118.7° |
| C2 | CAM | CAU | 121.0° | 120.1° |
| C2 | CAM | CAQ | 122.3° | 120.1° |
| CAU | CAM | CAQ | 116.7° | 119.7° |
| CAM | CAU | CAT | 121.3° | 119.9° |
| CAM | CAU | H5 | 119.4° | 120.0° |
| CAM | CAQ | CAR | 122.6° | 119.9° |
| CAM | CAQ | H1 | 118.7° | 120.1° |
| CAU | CAT | CAS | 120.3° | 120.1° |
| CAU | CAT | H4 | 119.9° | 120.0° |
| CAT | CAU | H5 | 119.3° | 120.1° |
| CAQ | CAR | CAS | 119.6° | 120.1° |
| CAR | CAQ | H1 | 118.7° | 120.1° |
| CAQ | CAR | H2 | 120.2° | 119.9° |
| CAT | CAS | CAR | 119.5° | 120.2° |
| CAT | CAS | H3 | 120.3° | 119.9° |
| CAS | CAT | H4 | 119.8° | 119.9° |
| CAS | CAR | H2 | 120.2° | 120.0° |
| CAR | CAS | H3 | 120.2° | 119.9° |
| H7 | NAC | H8 | 109.5° | 120.1° |
| H12 | CAN | H13 | 109.5° | 109.5° |
| H14 | CAO | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAE | CAF | H9 | 180.0° | 180.0° |
| CAE | CAJ | C5 | H10 | 180.0° | 180.0° |
| CAJ | CAE | CAF | NAC | 178.8° | 180.0° |
| CAJ | CAE | CAF | CAG | 3.0° | 0.0° |
| CAE | CAJ | C5 | C4 | 179.3° | 180.0° |
| CAE | CAJ | C5 | C6 | 0.8° | 0.0° |
| CAF | CAE | CAJ | C5 | 1.9° | 0.0° |
| CAE | CAF | NAC | CAG | 178.2° | 180.0° |
| CAE | CAF | CAG | C6 | 3.3° | 0.0° |
| CAE | CAF | CAG | H6 | 176.7° | 180.0° |
| CAE | CAF | NAC | H7 | 180.0° | 179.9° |
| CAE | CAF | NAC | H8 | 60.0° | 0.0° |
| CAF | CAE | CAJ | H10 | 178.1° | 180.0° |
| CAJ | C5 | C4 | NAD | 0.6° | 0.2° |
| CAJ | C5 | C4 | C6 | 179.9° | 180.0° |
| CAJ | C5 | C4 | N3 | 178.8° | 180.0° |
| CAJ | C5 | C6 | CAG | 0.9° | 0.0° |
| CAJ | C5 | C6 | N1 | 177.5° | 180.0° |
| C5 | CAJ | CAE | H9 | 178.1° | 180.0° |
| CAN | CAO | CAP | H14 | 119.8° | 120.0° |
| CAN | CAO | CAP | H15 | 119.8° | 120.0° |
| CAO | CAN | NAD | H12 | 119.8° | 120.0° |
| CAO | CAN | NAD | H13 | 119.8° | 120.0° |
| CAO | CAN | NAD | C4 | 140.3° | 180.0° |
| CAN | CAO | CAP | CAV | 161.5° | 90.0° |
| CAN | CAO | CAP | SAY | 18.7° | 89.7° |
| CAO | CAN | NAD | H11 | 98.1° | 0.0° |
| CAO | CAN | H12 | H13 | 120.7° | 120.0° |
| CAN | CAO | H14 | H15 | 120.7° | 120.0° |
| CAP | CAO | CAN | NAD | 158.0° | 180.0° |
| CAO | CAP | CAV | SAY | 179.9° | 179.8° |
| CAO | CAP | CAV | CAW | 179.6° | 179.9° |
| CAO | CAP | SAY | CAX | 179.8° | 180.0° |
| CAP | CAO | CAN | H12 | 38.2° | 60.0° |
| CAP | CAO | CAN | H13 | 82.3° | 60.0° |
| CAP | CAO | H14 | H15 | 120.7° | 120.0° |
| CAO | CAP | CAV | H18 | 0.4° | 0.1° |
| NAC | CAF | CAG | C6 | 178.5° | 180.0° |
| NAC | CAF | CAG | H6 | 1.5° | 0.1° |
| CAF | NAC | H7 | H8 | 120.0° | 179.9° |
| NAC | CAF | CAE | H9 | 1.2° | 0.0° |
| CAF | CAG | C6 | C5 | 2.1° | 0.1° |
| CAF | CAG | C6 | H6 | 180.0° | 179.9° |
| CAF | CAG | C6 | N1 | 176.2° | 180.0° |
| CAG | CAF | NAC | H7 | 1.8° | 0.0° |
| CAG | CAF | NAC | H8 | 118.2° | 180.0° |
| CAG | CAF | CAE | H9 | 177.0° | 180.0° |
| CAN | NAD | C4 | H11 | 121.6° | 180.0° |
| CAN | NAD | C4 | C5 | 121.1° | 179.8° |
| CAN | NAD | C4 | N3 | 59.5° | 0.0° |
| NAD | CAN | H12 | H13 | 120.7° | 120.0° |
| NAD | CAN | CAO | H14 | 38.2° | 60.0° |
| NAD | CAN | CAO | H15 | 82.3° | 60.0° |
| NAD | C4 | C5 | N3 | 179.4° | 179.8° |
| NAD | C4 | C5 | C6 | 179.5° | 179.7° |
| NAD | C4 | N3 | C2 | 179.1° | 179.8° |
| C4 | NAD | CAN | H12 | 20.5° | 60.0° |
| C4 | NAD | CAN | H13 | 99.9° | 59.9° |
| CAP | CAV | CAW | H18 | 180.0° | 180.0° |
| CAP | CAV | CAW | CAX | 0.8° | 0.4° |
| CAV | CAP | SAY | CAX | 0.3° | 0.2° |
| CAV | CAP | CAO | H14 | 41.7° | 30.0° |
| CAV | CAP | CAO | H15 | 78.7° | 149.9° |
| CAP | CAV | CAW | H17 | 179.1° | 179.8° |
| SAY | CAP | CAV | CAW | 0.2° | 0.4° |
| CAP | SAY | CAX | CAW | 0.8° | 0.0° |
| SAY | CAP | CAO | H14 | 138.4° | 150.3° |
| SAY | CAP | CAO | H15 | 101.1° | 30.3° |
| CAP | SAY | CAX | H16 | 179.2° | 180.0° |
| SAY | CAP | CAV | H18 | 179.8° | 179.7° |
| CAV | CAW | CAX | H17 | 180.0° | 179.8° |
| CAV | CAW | CAX | SAY | 1.0° | 0.2° |
| CAV | CAW | CAX | H16 | 179.0° | 179.8° |
| C4 | C5 | C6 | CAG | 179.2° | 180.0° |
| C4 | C5 | C6 | N1 | 2.4° | 0.0° |
| C5 | C4 | N3 | C2 | 0.3° | 0.0° |
| C4 | C5 | CAJ | H10 | 0.7° | 0.1° |
| C5 | C4 | NAD | H11 | 0.5° | 0.2° |
| C6 | C5 | C4 | N3 | 1.1° | 0.1° |
| C5 | C6 | CAG | N1 | 178.3° | 180.0° |
| C5 | C6 | N1 | C2 | 2.5° | 0.0° |
| C5 | C6 | CAG | H6 | 177.9° | 180.0° |
| C6 | C5 | CAJ | H10 | 179.1° | 180.0° |
| C4 | N3 | C2 | N1 | 0.3° | 0.0° |
| C4 | N3 | C2 | CAM | 178.8° | 180.0° |
| N3 | C4 | NAD | H11 | 178.9° | 180.0° |
| CAW | CAX | SAY | H16 | 180.0° | 180.0° |
| CAX | CAW | CAV | H18 | 179.1° | 179.7° |
| SAY | CAX | CAW | H17 | 179.0° | 180.0° |
| CAG | C6 | N1 | C2 | 179.2° | 180.0° |
| C6 | N1 | C2 | N3 | 1.1° | 0.0° |
| C6 | N1 | C2 | CAM | 179.8° | 180.0° |
| N1 | C6 | CAG | H6 | 3.8° | 0.1° |
| N3 | C2 | N1 | CAM | 179.1° | 180.0° |
| N3 | C2 | CAM | CAU | 3.7° | 180.0° |
| N3 | C2 | CAM | CAQ | 179.8° | 0.5° |
| N1 | C2 | CAM | CAU | 175.4° | 0.0° |
| N1 | C2 | CAM | CAQ | 1.2° | 179.5° |
| C2 | CAM | CAU | CAQ | 176.8° | 179.5° |
| C2 | CAM | CAU | CAT | 177.9° | 180.0° |
| C2 | CAM | CAQ | CAR | 178.1° | 180.0° |
| C2 | CAM | CAQ | H1 | 1.8° | 0.3° |
| C2 | CAM | CAU | H5 | 2.1° | 0.2° |
| CAM | CAU | CAT | H5 | 180.0° | 179.8° |
| CAU | CAM | CAQ | CAR | 1.4° | 0.5° |
| CAM | CAU | CAT | CAS | 0.5° | 0.3° |
| CAU | CAM | CAQ | H1 | 178.6° | 179.7° |
| CAM | CAU | CAT | H4 | 179.5° | 179.8° |
| CAQ | CAM | CAU | CAT | 1.1° | 0.5° |
| CAM | CAQ | CAR | H1 | 180.0° | 179.7° |
| CAM | CAQ | CAR | CAS | 1.0° | 0.3° |
| CAM | CAQ | CAR | H2 | 178.9° | 179.8° |
| CAQ | CAM | CAU | H5 | 178.9° | 179.7° |
| CAU | CAT | CAS | H4 | 180.0° | 179.9° |
| CAU | CAT | CAS | CAR | 0.1° | 0.1° |
| CAU | CAT | CAS | H3 | 179.9° | 180.0° |
| CAQ | CAR | CAS | CAT | 0.3° | 0.0° |
| CAQ | CAR | CAS | H2 | 180.0° | 180.0° |
| CAQ | CAR | CAS | H3 | 179.7° | 180.0° |
| CAT | CAS | CAR | H3 | 180.0° | 180.0° |
| CAT | CAS | CAR | H2 | 179.6° | 180.0° |
| CAS | CAT | CAU | H5 | 179.5° | 179.9° |
| CAS | CAR | CAQ | H1 | 178.9° | 180.0° |
| CAR | CAS | CAT | H4 | 179.9° | 180.0° |
| H1 | CAQ | CAR | H2 | 1.1° | 0.0° |
| H2 | CAR | CAS | H3 | 0.4° | 0.0° |
| H3 | CAS | CAT | H4 | 0.1° | 0.1° |
| H4 | CAT | CAU | H5 | 0.5° | 0.0° |
| H9 | CAE | CAJ | H10 | 1.9° | 0.0° |
| H11 | NAD | CAN | H12 | 142.1° | 120.0° |
| H11 | NAD | CAN | H13 | 21.7° | 120.0° |
| H12 | CAN | CAO | H14 | 81.6° | 180.0° |
| H12 | CAN | CAO | H15 | 157.9° | 60.0° |
| H13 | CAN | CAO | H14 | 157.9° | 60.0° |
| H13 | CAN | CAO | H15 | 37.5° | 180.0° |
| H16 | CAX | CAW | H17 | 1.0° | 0.1° |
| H17 | CAW | CAV | H18 | 0.9° | 0.2° |
