Q0J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAV | NAU | doub | 1.32Å | 1.39Å | Aromatic |
| CAV | CAW | sing | 1.38Å | 1.38Å | Aromatic |
| NAU | CAT | sing | 1.32Å | 1.40Å | Aromatic |
| CAW | CAR | doub | 1.40Å | 1.39Å | Aromatic |
| FAQ | CAO | sing | 1.35Å | 1.38Å | |
| CAO | CAN | doub | 1.39Å | 1.40Å | Aromatic |
| CAO | CAP | sing | 1.39Å | 1.38Å | Aromatic |
| CAN | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAP | CAL | doub | 1.38Å | 1.38Å | Aromatic |
| CAM | CAK | doub | 1.39Å | 1.39Å | Aromatic |
| CAT | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | CAS | sing | 1.40Å | 1.40Å | Aromatic |
| CAR | CAG | sing | 1.48Å | 1.35Å | |
| CAL | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | CAH | sing | 1.48Å | 1.34Å | |
| CAH | CAG | sing | 1.41Å | 1.34Å | Aromatic |
| CAH | NAI | doub | 1.32Å | 1.33Å | Aromatic |
| CAG | CAE | doub | 1.40Å | 1.34Å | Aromatic |
| NAI | NAF | sing | 1.40Å | 1.18Å | Aromatic |
| CAE | CAD | sing | 1.40Å | 1.34Å | Aromatic |
| CAE | NAF | sing | 1.37Å | 1.33Å | Aromatic |
| CAD | CAC | doub | 1.36Å | 1.39Å | Aromatic |
| NAF | CAA | sing | 1.37Å | 1.40Å | Aromatic |
| CAC | CAB | sing | 1.40Å | 1.39Å | Aromatic |
| CAA | CAB | doub | 1.35Å | 1.39Å | Aromatic |
| CAB | CAJ | sing | 1.51Å | 1.40Å | |
| CAC | H2 | sing | 1.08Å | 1.08Å | |
| CAD | H3 | sing | 1.08Å | 1.08Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAJ | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.09Å | 1.10Å | |
| CAL | H9 | sing | 1.08Å | 1.08Å | |
| CAM | H10 | sing | 1.08Å | 1.08Å | |
| CAN | H11 | sing | 1.08Å | 1.08Å | |
| CAP | H12 | sing | 1.08Å | 1.08Å | |
| CAS | H13 | sing | 1.08Å | 1.08Å | |
| CAT | H14 | sing | 1.08Å | 1.08Å | |
| CAV | H15 | sing | 1.08Å | 1.08Å | |
| CAW | H16 | sing | 1.08Å | 1.08Å | |
| CAA | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAU | CAV | CAW | 118.9° | 120.9° |
| CAV | NAU | CAT | 119.7° | 122.0° |
| NAU | CAV | H15 | 120.6° | 119.5° |
| CAV | CAW | CAR | 122.8° | 119.0° |
| CAW | CAV | H15 | 120.6° | 119.6° |
| CAV | CAW | H16 | 118.6° | 120.5° |
| NAU | CAT | CAS | 120.1° | 120.9° |
| NAU | CAT | H14 | 119.9° | 119.5° |
| CAW | CAR | CAS | 117.1° | 118.2° |
| CAW | CAR | CAG | 120.5° | 120.9° |
| CAR | CAW | H16 | 118.6° | 120.6° |
| FAQ | CAO | CAN | 121.2° | 119.9° |
| FAQ | CAO | CAP | 119.1° | 119.9° |
| CAN | CAO | CAP | 119.7° | 120.2° |
| CAO | CAN | CAM | 120.6° | 120.1° |
| CAO | CAN | H11 | 119.7° | 120.0° |
| CAO | CAP | CAL | 118.9° | 120.1° |
| CAO | CAP | H12 | 120.6° | 120.0° |
| CAN | CAM | CAK | 120.1° | 119.9° |
| CAN | CAM | H10 | 119.9° | 120.1° |
| CAM | CAN | H11 | 119.7° | 119.9° |
| CAP | CAL | CAK | 122.7° | 119.9° |
| CAP | CAL | H9 | 118.6° | 120.1° |
| CAL | CAP | H12 | 120.5° | 119.9° |
| CAM | CAK | CAL | 117.9° | 119.8° |
| CAM | CAK | CAH | 120.0° | 120.1° |
| CAK | CAM | H10 | 120.0° | 120.0° |
| CAT | CAS | CAR | 121.2° | 119.0° |
| CAT | CAS | H13 | 119.4° | 120.5° |
| CAS | CAT | H14 | 120.0° | 119.5° |
| CAS | CAR | CAG | 122.0° | 120.9° |
| CAR | CAS | H13 | 119.4° | 120.5° |
| CAR | CAG | CAH | 130.4° | 126.4° |
| CAR | CAG | CAE | 120.3° | 126.5° |
| CAL | CAK | CAH | 122.0° | 120.1° |
| CAK | CAL | H9 | 118.7° | 120.0° |
| CAK | CAH | CAG | 131.8° | 125.7° |
| CAK | CAH | NAI | 116.1° | 125.7° |
| CAG | CAH | NAI | 106.3° | 108.5° |
| CAH | CAG | CAE | 103.4° | 107.1° |
| CAH | NAI | NAF | 110.5° | 109.3° |
| CAG | CAE | CAD | 134.6° | 132.7° |
| CAG | CAE | NAF | 106.9° | 107.1° |
| NAI | NAF | CAE | 110.0° | 108.0° |
| NAI | NAF | CAA | 125.5° | 132.0° |
| CAD | CAE | NAF | 118.2° | 120.1° |
| CAE | CAD | CAC | 121.3° | 119.3° |
| CAE | CAD | H3 | 119.3° | 120.4° |
| CAE | NAF | CAA | 124.5° | 120.0° |
| CAD | CAC | CAB | 120.1° | 119.5° |
| CAD | CAC | H2 | 120.0° | 120.2° |
| CAC | CAD | H3 | 119.4° | 120.4° |
| NAF | CAA | CAB | 117.1° | 120.8° |
| NAF | CAA | H1 | 121.5° | 119.6° |
| CAC | CAB | CAA | 118.8° | 120.4° |
| CAC | CAB | CAJ | 120.9° | 119.7° |
| CAB | CAC | H2 | 120.0° | 120.3° |
| CAA | CAB | CAJ | 120.3° | 119.9° |
| CAB | CAA | H1 | 121.5° | 119.6° |
| CAB | CAJ | H6 | 109.5° | 109.5° |
| CAB | CAJ | H7 | 109.5° | 109.5° |
| CAB | CAJ | H8 | 109.5° | 109.4° |
| H6 | CAJ | H7 | 109.5° | 109.6° |
| H6 | CAJ | H8 | 109.4° | 109.5° |
| H7 | CAJ | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAU | CAV | CAW | H15 | 180.0° | 179.1° |
| NAU | CAV | CAW | CAR | 4.7° | 0.6° |
| CAV | NAU | CAT | CAS | 0.7° | 0.6° |
| CAV | NAU | CAT | H14 | 179.3° | 179.4° |
| NAU | CAV | CAW | H16 | 175.2° | 180.0° |
| CAW | CAV | NAU | CAT | 1.6° | 0.9° |
| CAV | CAW | CAR | H16 | 180.0° | 179.4° |
| CAV | CAW | CAR | CAS | 6.7° | 0.1° |
| CAV | CAW | CAR | CAG | 178.6° | 179.8° |
| NAU | CAT | CAS | H14 | 180.0° | 180.0° |
| NAU | CAT | CAS | CAR | 2.8° | 0.1° |
| NAU | CAT | CAS | H13 | 177.1° | 180.0° |
| CAT | NAU | CAV | H15 | 178.5° | 180.0° |
| CAW | CAR | CAS | CAT | 5.7° | 0.2° |
| CAW | CAR | CAS | CAG | 171.8° | 179.8° |
| CAW | CAR | CAG | CAH | 11.9° | 114.7° |
| CAW | CAR | CAG | CAE | 136.3° | 65.2° |
| CAW | CAR | CAS | H13 | 174.3° | 179.7° |
| CAR | CAW | CAV | H15 | 175.3° | 179.7° |
| FAQ | CAO | CAN | CAP | 180.0° | 179.7° |
| FAQ | CAO | CAN | CAM | 179.8° | 180.0° |
| FAQ | CAO | CAP | CAL | 178.8° | 180.0° |
| FAQ | CAO | CAN | H11 | 0.2° | 0.1° |
| FAQ | CAO | CAP | H12 | 1.2° | 0.3° |
| CAO | CAN | CAM | H11 | 180.0° | 179.9° |
| CAN | CAO | CAP | CAL | 1.1° | 0.2° |
| CAO | CAN | CAM | CAK | 1.1° | 0.0° |
| CAO | CAN | CAM | H10 | 178.9° | 180.0° |
| CAN | CAO | CAP | H12 | 178.9° | 180.0° |
| CAP | CAO | CAN | CAM | 0.1° | 0.2° |
| CAO | CAP | CAL | H12 | 180.0° | 179.8° |
| CAO | CAP | CAL | CAK | 3.2° | 0.0° |
| CAO | CAP | CAL | H9 | 176.8° | 180.0° |
| CAP | CAO | CAN | H11 | 179.9° | 179.7° |
| CAN | CAM | CAK | H10 | 180.0° | 180.0° |
| CAN | CAM | CAK | CAL | 3.0° | 0.2° |
| CAN | CAM | CAK | CAH | 178.5° | 180.0° |
| CAP | CAL | CAK | CAM | 4.1° | 0.2° |
| CAP | CAL | CAK | H9 | 180.0° | 180.0° |
| CAP | CAL | CAK | CAH | 179.5° | 180.0° |
| CAM | CAK | CAL | CAH | 175.4° | 179.8° |
| CAM | CAK | CAH | CAG | 166.4° | 35.2° |
| CAM | CAK | CAH | NAI | 44.4° | 144.7° |
| CAM | CAK | CAL | H9 | 175.9° | 179.8° |
| CAK | CAM | CAN | H11 | 178.9° | 179.9° |
| CAT | CAS | CAR | H13 | 180.0° | 179.9° |
| CAT | CAS | CAR | CAG | 177.4° | 180.0° |
| CAS | CAR | CAG | CAH | 159.6° | 65.1° |
| CAS | CAR | CAG | CAE | 52.2° | 115.0° |
| CAR | CAS | CAT | H14 | 177.2° | 180.0° |
| CAS | CAR | CAW | H16 | 173.3° | 179.5° |
| CAR | CAG | CAH | CAK | 39.9° | 0.0° |
| CAR | CAG | CAH | CAE | 152.1° | 180.0° |
| CAR | CAG | CAH | NAI | 168.7° | 179.9° |
| CAR | CAG | CAE | CAD | 16.6° | 0.0° |
| CAR | CAG | CAE | NAF | 169.6° | 179.8° |
| CAG | CAR | CAS | H13 | 2.5° | 0.1° |
| CAG | CAR | CAW | H16 | 1.4° | 0.3° |
| CAL | CAK | CAH | CAG | 8.9° | 145.0° |
| CAL | CAK | CAH | NAI | 140.3° | 35.1° |
| CAL | CAK | CAM | H10 | 177.0° | 179.7° |
| CAK | CAL | CAP | H12 | 176.8° | 179.8° |
| CAK | CAH | CAG | NAI | 151.4° | 179.9° |
| CAK | CAH | CAG | CAE | 168.1° | 180.0° |
| CAK | CAH | NAI | NAF | 170.7° | 179.8° |
| CAH | CAK | CAL | H9 | 0.5° | 0.0° |
| CAH | CAK | CAM | H10 | 1.5° | 0.1° |
| CAG | CAH | NAI | NAF | 14.2° | 0.3° |
| CAH | CAG | CAE | CAD | 172.2° | 180.0° |
| CAH | CAG | CAE | NAF | 14.0° | 0.2° |
| NAI | CAH | CAG | CAE | 16.7° | 0.0° |
| CAH | NAI | NAF | CAE | 5.0° | 0.4° |
| CAH | NAI | NAF | CAA | 174.1° | 179.6° |
| CAG | CAE | NAF | NAI | 6.0° | 0.4° |
| CAG | CAE | CAD | NAF | 173.3° | 179.8° |
| CAG | CAE | CAD | CAC | 172.8° | 180.0° |
| CAG | CAE | NAF | CAA | 174.8° | 179.7° |
| CAG | CAE | CAD | H3 | 7.2° | 0.1° |
| NAI | NAF | CAE | CAD | 179.0° | 179.8° |
| NAI | NAF | CAE | CAA | 179.2° | 179.3° |
| NAI | NAF | CAA | CAB | 179.2° | 179.6° |
| NAI | NAF | CAA | H1 | 0.9° | 0.7° |
| CAE | CAD | CAC | H3 | 180.0° | 179.9° |
| CAD | CAE | NAF | CAA | 0.2° | 0.5° |
| CAE | CAD | CAC | CAB | 0.5° | 0.0° |
| CAE | CAD | CAC | H2 | 179.5° | 180.0° |
| NAF | CAE | CAD | CAC | 0.5° | 0.2° |
| CAE | NAF | CAA | CAB | 0.1° | 0.6° |
| NAF | CAE | CAD | H3 | 179.5° | 179.8° |
| CAE | NAF | CAA | H1 | 179.9° | 179.8° |
| CAD | CAC | CAB | H2 | 180.0° | 180.0° |
| CAD | CAC | CAB | CAA | 0.1° | 0.0° |
| CAD | CAC | CAB | CAJ | 179.9° | 180.0° |
| NAF | CAA | CAB | CAC | 0.1° | 0.3° |
| NAF | CAA | CAB | H1 | 180.0° | 179.6° |
| NAF | CAA | CAB | CAJ | 179.8° | 179.8° |
| CAC | CAB | CAA | CAJ | 179.9° | 179.9° |
| CAB | CAC | CAD | H3 | 179.5° | 179.9° |
| CAC | CAB | CAJ | H6 | 90.0° | 90.1° |
| CAC | CAB | CAJ | H7 | 150.0° | 30.0° |
| CAC | CAB | CAJ | H8 | 29.9° | 150.0° |
| CAC | CAB | CAA | H1 | 179.9° | 179.9° |
| CAA | CAB | CAC | H2 | 179.9° | 179.9° |
| CAA | CAB | CAJ | H6 | 90.1° | 90.0° |
| CAA | CAB | CAJ | H7 | 30.0° | 149.9° |
| CAA | CAB | CAJ | H8 | 150.0° | 29.9° |
| CAJ | CAB | CAC | H2 | 0.1° | 0.0° |
| CAB | CAJ | H6 | H7 | 120.0° | 120.1° |
| CAB | CAJ | H6 | H8 | 120.0° | 119.9° |
| CAB | CAJ | H7 | H8 | 120.0° | 119.9° |
| CAJ | CAB | CAA | H1 | 0.2° | 0.1° |
| H2 | CAC | CAD | H3 | 0.5° | 0.0° |
| H6 | CAJ | H7 | H8 | 119.9° | 120.0° |
| H9 | CAL | CAP | H12 | 3.2° | 0.2° |
| H10 | CAM | CAN | H11 | 1.1° | 0.1° |
| H13 | CAS | CAT | H14 | 2.9° | 0.0° |
| H15 | CAV | CAW | H16 | 4.7° | 0.9° |
