0Q1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAO | CAN | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAP | sing | 1.38Å | 1.40Å | Aromatic |
| CAN | CAM | sing | 1.38Å | 1.38Å | Aromatic |
| CAP | CAK | doub | 1.38Å | 1.37Å | Aromatic |
| CAM | CAL | doub | 1.38Å | 1.40Å | Aromatic |
| CAK | CAL | sing | 1.38Å | 1.37Å | Aromatic |
| CAK | CAJ | sing | 1.51Å | 1.53Å | |
| OAS | CAJ | sing | 1.43Å | 1.41Å | |
| CAJ | CAI | sing | 1.54Å | 1.56Å | |
| CAJ | CAQ | sing | 1.51Å | 1.49Å | |
| CAI | CAH | sing | 1.54Å | 1.46Å | |
| CAQ | CAR | doub | 1.38Å | 1.41Å | Aromatic |
| CAQ | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | CAD | sing | 1.39Å | 1.37Å | Aromatic |
| CAU | CAT | sing | 1.51Å | 1.51Å | |
| CAH | CAG | sing | 1.51Å | 1.53Å | |
| CAG | CAF | doub | 1.39Å | 1.38Å | Aromatic |
| CAT | OAV | sing | 1.34Å | 1.36Å | Aromatic |
| CAT | CAC | doub | 1.37Å | 1.38Å | Aromatic |
| CAD | CAC | sing | 1.48Å | 1.41Å | |
| CAD | CAE | doub | 1.39Å | 1.39Å | Aromatic |
| OAV | NAW | sing | 1.21Å | 1.42Å | Aromatic |
| CAC | CAB | sing | 1.42Å | 1.40Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| NAW | CAB | doub | 1.30Å | 1.33Å | Aromatic |
| CAB | CAA | sing | 1.51Å | 1.54Å | |
| CAU | H1 | sing | 1.09Å | 1.10Å | |
| CAU | H2 | sing | 1.09Å | 1.10Å | |
| CAU | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAR | H7 | sing | 1.08Å | 1.08Å | |
| CAE | H8 | sing | 1.08Å | 1.08Å | |
| CAF | H9 | sing | 1.08Å | 1.08Å | |
| CAH | H10 | sing | 1.09Å | 1.10Å | |
| CAH | H11 | sing | 1.09Å | 1.10Å | |
| CAI | H12 | sing | 1.09Å | 1.10Å | |
| CAI | H13 | sing | 1.09Å | 1.10Å | |
| OAS | H14 | sing | 0.97Å | 0.95Å | |
| CAL | H15 | sing | 1.08Å | 1.08Å | |
| CAM | H16 | sing | 1.08Å | 1.08Å | |
| CAN | H17 | sing | 1.08Å | 1.08Å | |
| CAO | H18 | sing | 1.08Å | 1.08Å | |
| CAP | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAN | CAO | CAP | 121.0° | 120.0° |
| CAO | CAN | CAM | 119.3° | 120.0° |
| CAO | CAN | H17 | 120.3° | 119.9° |
| CAN | CAO | H18 | 119.5° | 120.0° |
| CAO | CAP | CAK | 119.6° | 120.0° |
| CAP | CAO | H18 | 119.5° | 120.0° |
| CAO | CAP | H19 | 120.2° | 120.0° |
| CAN | CAM | CAL | 119.1° | 120.0° |
| CAN | CAM | H16 | 120.4° | 120.0° |
| CAM | CAN | H17 | 120.3° | 120.1° |
| CAP | CAK | CAL | 119.5° | 120.0° |
| CAP | CAK | CAJ | 123.9° | 120.0° |
| CAK | CAP | H19 | 120.2° | 120.0° |
| CAM | CAL | CAK | 121.6° | 120.0° |
| CAM | CAL | H15 | 119.2° | 120.0° |
| CAL | CAM | H16 | 120.5° | 120.0° |
| CAL | CAK | CAJ | 116.6° | 120.0° |
| CAK | CAL | H15 | 119.2° | 120.0° |
| CAK | CAJ | OAS | 105.1° | 110.4° |
| CAK | CAJ | CAI | 116.4° | 110.4° |
| CAK | CAJ | CAQ | 110.3° | 110.3° |
| OAS | CAJ | CAI | 110.8° | 110.3° |
| OAS | CAJ | CAQ | 110.1° | 110.3° |
| CAJ | OAS | H14 | 109.5° | 114.0° |
| CAI | CAJ | CAQ | 104.2° | 105.1° |
| CAJ | CAI | CAH | 108.6° | 102.4° |
| CAJ | CAI | H12 | 109.7° | 110.9° |
| CAJ | CAI | H13 | 109.7° | 111.0° |
| CAJ | CAQ | CAR | 129.4° | 130.3° |
| CAJ | CAQ | CAG | 109.4° | 109.7° |
| CAI | CAH | CAG | 103.9° | 105.2° |
| CAI | CAH | H10 | 110.8° | 110.3° |
| CAI | CAH | H11 | 110.8° | 110.4° |
| CAH | CAI | H12 | 109.7° | 110.8° |
| CAH | CAI | H13 | 109.7° | 110.8° |
| CAR | CAQ | CAG | 121.3° | 120.0° |
| CAQ | CAR | CAD | 118.0° | 120.1° |
| CAQ | CAR | H7 | 121.0° | 119.9° |
| CAQ | CAG | CAH | 111.9° | 109.7° |
| CAQ | CAG | CAF | 120.6° | 120.0° |
| CAR | CAD | CAC | 121.9° | 120.2° |
| CAR | CAD | CAE | 120.0° | 119.7° |
| CAD | CAR | H7 | 121.0° | 119.9° |
| CAU | CAT | OAV | 118.9° | 126.9° |
| CAU | CAT | CAC | 130.4° | 126.9° |
| CAT | CAU | H1 | 109.5° | 109.5° |
| CAT | CAU | H2 | 109.5° | 109.5° |
| CAT | CAU | H3 | 109.5° | 109.4° |
| CAH | CAG | CAF | 127.4° | 130.3° |
| CAG | CAH | H10 | 110.8° | 110.3° |
| CAG | CAH | H11 | 110.9° | 110.3° |
| CAG | CAF | CAE | 117.6° | 120.4° |
| CAG | CAF | H9 | 121.2° | 119.8° |
| OAV | CAT | CAC | 110.7° | 106.2° |
| CAT | OAV | NAW | 106.4° | 111.9° |
| CAT | CAC | CAD | 126.4° | 128.1° |
| CAT | CAC | CAB | 104.7° | 103.7° |
| CAC | CAD | CAE | 117.9° | 120.2° |
| CAD | CAC | CAB | 128.9° | 128.2° |
| CAD | CAE | CAF | 122.3° | 119.8° |
| CAD | CAE | H8 | 118.9° | 120.0° |
| OAV | NAW | CAB | 107.5° | 111.9° |
| CAC | CAB | NAW | 110.8° | 106.3° |
| CAC | CAB | CAA | 131.2° | 126.9° |
| CAF | CAE | H8 | 118.8° | 120.2° |
| CAE | CAF | H9 | 121.2° | 119.8° |
| NAW | CAB | CAA | 118.0° | 126.8° |
| CAB | CAA | H4 | 109.5° | 109.4° |
| CAB | CAA | H5 | 109.5° | 109.5° |
| CAB | CAA | H6 | 109.5° | 109.5° |
| H1 | CAU | H2 | 109.4° | 109.5° |
| H1 | CAU | H3 | 109.5° | 109.5° |
| H2 | CAU | H3 | 109.5° | 109.5° |
| H4 | CAA | H5 | 109.4° | 109.4° |
| H4 | CAA | H6 | 109.5° | 109.5° |
| H5 | CAA | H6 | 109.5° | 109.5° |
| H10 | CAH | H11 | 109.5° | 110.3° |
| H12 | CAI | H13 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAN | CAO | CAP | H18 | 180.0° | 179.7° |
| CAO | CAN | CAM | H17 | 180.0° | 180.0° |
| CAN | CAO | CAP | CAK | 0.7° | 0.7° |
| CAO | CAN | CAM | CAL | 1.5° | 0.0° |
| CAO | CAN | CAM | H16 | 178.5° | 179.9° |
| CAN | CAO | CAP | H19 | 179.3° | 180.0° |
| CAP | CAO | CAN | CAM | 0.7° | 0.4° |
| CAO | CAP | CAK | H19 | 180.0° | 179.3° |
| CAO | CAP | CAK | CAL | 1.2° | 0.7° |
| CAO | CAP | CAK | CAJ | 178.2° | 179.7° |
| CAP | CAO | CAN | H17 | 179.3° | 179.7° |
| CAN | CAM | CAL | H16 | 180.0° | 180.0° |
| CAN | CAM | CAL | CAK | 1.0° | 0.1° |
| CAN | CAM | CAL | H15 | 179.0° | 180.0° |
| CAM | CAN | CAO | H18 | 179.3° | 180.0° |
| CAP | CAK | CAL | CAM | 0.4° | 0.4° |
| CAP | CAK | CAL | CAJ | 177.2° | 179.6° |
| CAP | CAK | CAJ | OAS | 2.7° | 149.6° |
| CAP | CAK | CAJ | CAI | 120.3° | 88.2° |
| CAP | CAK | CAJ | CAQ | 121.3° | 27.5° |
| CAP | CAK | CAL | H15 | 179.6° | 179.7° |
| CAK | CAP | CAO | H18 | 179.3° | 179.6° |
| CAM | CAL | CAK | H15 | 180.0° | 179.9° |
| CAM | CAL | CAK | CAJ | 177.6° | 180.0° |
| CAL | CAM | CAN | H17 | 178.5° | 180.0° |
| CAL | CAK | CAJ | OAS | 179.7° | 30.7° |
| CAL | CAK | CAJ | CAI | 56.8° | 91.4° |
| CAL | CAK | CAJ | CAQ | 61.6° | 152.8° |
| CAK | CAL | CAM | H16 | 179.0° | 179.9° |
| CAL | CAK | CAP | H19 | 178.7° | 180.0° |
| CAK | CAJ | OAS | CAI | 126.5° | 122.2° |
| CAK | CAJ | OAS | CAQ | 118.7° | 122.1° |
| CAK | CAJ | CAI | CAQ | 121.6° | 119.0° |
| CAK | CAJ | CAI | CAH | 108.2° | 92.5° |
| CAK | CAJ | CAQ | CAR | 62.6° | 78.3° |
| CAK | CAJ | CAQ | CAG | 118.1° | 101.7° |
| CAK | CAJ | CAI | H12 | 11.6° | 149.2° |
| CAK | CAJ | CAI | H13 | 131.9° | 25.8° |
| CAK | CAJ | OAS | H14 | 180.0° | 60.7° |
| CAJ | CAK | CAL | H15 | 2.4° | 0.1° |
| CAJ | CAK | CAP | H19 | 1.8° | 0.4° |
| OAS | CAJ | CAI | CAQ | 118.4° | 118.8° |
| OAS | CAJ | CAI | CAH | 131.8° | 145.3° |
| OAS | CAJ | CAQ | CAR | 52.9° | 43.9° |
| OAS | CAJ | CAQ | CAG | 126.4° | 136.1° |
| OAS | CAJ | CAI | H12 | 108.3° | 27.0° |
| OAS | CAJ | CAI | H13 | 12.0° | 96.4° |
| CAJ | CAI | CAH | H12 | 119.9° | 118.3° |
| CAJ | CAI | CAH | H13 | 119.9° | 118.4° |
| CAI | CAJ | CAQ | CAR | 171.8° | 162.7° |
| CAI | CAJ | CAQ | CAG | 7.5° | 17.3° |
| CAJ | CAI | CAH | CAG | 13.5° | 26.5° |
| CAJ | CAI | CAH | H10 | 105.6° | 145.3° |
| CAJ | CAI | CAH | H11 | 132.6° | 92.5° |
| CAJ | CAI | H12 | H13 | 120.4° | 123.6° |
| CAI | CAJ | OAS | H14 | 53.6° | 61.5° |
| CAQ | CAJ | CAI | CAH | 13.4° | 26.5° |
| CAJ | CAQ | CAR | CAG | 179.2° | 180.0° |
| CAJ | CAQ | CAR | CAD | 178.7° | 180.0° |
| CAJ | CAQ | CAG | CAH | 0.7° | 0.0° |
| CAJ | CAQ | CAG | CAF | 179.6° | 179.7° |
| CAJ | CAQ | CAR | H7 | 1.3° | 0.1° |
| CAQ | CAJ | CAI | H12 | 133.3° | 91.8° |
| CAQ | CAJ | CAI | H13 | 106.5° | 144.7° |
| CAQ | CAJ | OAS | H14 | 61.3° | 177.2° |
| CAI | CAH | CAG | CAQ | 9.2° | 17.2° |
| CAI | CAH | CAG | H10 | 119.1° | 118.9° |
| CAI | CAH | CAG | H11 | 119.1° | 119.0° |
| CAI | CAH | CAG | CAF | 172.0° | 162.4° |
| CAI | CAH | H10 | H11 | 122.6° | 122.2° |
| CAH | CAI | H12 | H13 | 120.4° | 123.4° |
| CAQ | CAR | CAD | H7 | 180.0° | 179.9° |
| CAR | CAQ | CAG | CAH | 179.9° | 180.0° |
| CAR | CAQ | CAG | CAF | 1.0° | 0.3° |
| CAQ | CAR | CAD | CAC | 178.2° | 180.0° |
| CAQ | CAR | CAD | CAE | 3.2° | 0.2° |
| CAG | CAQ | CAR | CAD | 0.5° | 0.0° |
| CAQ | CAG | CAH | CAF | 178.8° | 179.6° |
| CAQ | CAG | CAF | CAE | 0.2° | 0.3° |
| CAG | CAQ | CAR | H7 | 179.5° | 179.9° |
| CAQ | CAG | CAF | H9 | 179.8° | 179.7° |
| CAQ | CAG | CAH | H10 | 109.9° | 136.1° |
| CAQ | CAG | CAH | H11 | 128.3° | 101.8° |
| CAR | CAD | CAC | CAT | 46.9° | 114.7° |
| CAR | CAD | CAC | CAE | 175.1° | 179.8° |
| CAR | CAD | CAC | CAB | 130.4° | 65.3° |
| CAR | CAD | CAE | CAF | 4.6° | 0.2° |
| CAR | CAD | CAE | H8 | 175.4° | 179.7° |
| CAU | CAT | OAV | CAC | 177.9° | 179.8° |
| CAU | CAT | CAC | CAD | 0.5° | 0.1° |
| CAU | CAT | OAV | NAW | 178.5° | 180.0° |
| CAU | CAT | CAC | CAB | 178.4° | 179.9° |
| CAT | CAU | H1 | H2 | 120.0° | 120.0° |
| CAT | CAU | H1 | H3 | 120.0° | 119.9° |
| CAT | CAU | H2 | H3 | 120.0° | 119.9° |
| CAH | CAG | CAF | CAE | 178.5° | 179.9° |
| CAH | CAG | CAF | H9 | 1.5° | 0.1° |
| CAG | CAH | H10 | H11 | 122.6° | 122.1° |
| CAG | CAH | CAI | H12 | 133.4° | 91.8° |
| CAG | CAH | CAI | H13 | 106.4° | 144.8° |
| CAG | CAF | CAE | CAD | 3.0° | 0.1° |
| CAG | CAF | CAE | H9 | 180.0° | 180.0° |
| CAG | CAF | CAE | H8 | 177.0° | 180.0° |
| CAF | CAG | CAH | H10 | 68.9° | 43.5° |
| CAF | CAG | CAH | H11 | 52.9° | 78.5° |
| OAV | CAT | CAC | CAD | 177.0° | 179.7° |
| OAV | CAT | CAC | CAB | 0.8° | 0.3° |
| CAT | OAV | NAW | CAB | 0.1° | 0.0° |
| OAV | CAT | CAU | H1 | 0.0° | 0.1° |
| OAV | CAT | CAU | H2 | 120.0° | 120.0° |
| OAV | CAT | CAU | H3 | 120.0° | 120.1° |
| CAT | CAC | CAD | CAB | 177.3° | 180.0° |
| CAT | CAC | CAD | CAE | 138.0° | 65.1° |
| CAC | CAT | OAV | NAW | 0.6° | 0.2° |
| CAT | CAC | CAB | NAW | 0.8° | 0.3° |
| CAT | CAC | CAB | CAA | 179.9° | 179.9° |
| CAC | CAT | CAU | H1 | 177.4° | 179.7° |
| CAC | CAT | CAU | H2 | 62.6° | 60.2° |
| CAC | CAT | CAU | H3 | 57.4° | 59.8° |
| CAC | CAD | CAE | CAF | 179.8° | 180.0° |
| CAD | CAC | CAB | NAW | 177.0° | 179.7° |
| CAD | CAC | CAB | CAA | 2.4° | 0.1° |
| CAC | CAD | CAR | H7 | 1.8° | 0.0° |
| CAC | CAD | CAE | H8 | 0.2° | 0.1° |
| CAE | CAD | CAC | CAB | 44.7° | 114.9° |
| CAD | CAE | CAF | H8 | 180.0° | 179.9° |
| CAE | CAD | CAR | H7 | 176.8° | 179.8° |
| CAD | CAE | CAF | H9 | 177.0° | 179.9° |
| OAV | NAW | CAB | CAC | 0.4° | 0.2° |
| OAV | NAW | CAB | CAA | 179.9° | 180.0° |
| CAC | CAB | NAW | CAA | 179.5° | 179.8° |
| CAC | CAB | CAA | H4 | 179.3° | 89.7° |
| CAC | CAB | CAA | H5 | 59.3° | 30.2° |
| CAC | CAB | CAA | H6 | 60.7° | 150.3° |
| NAW | CAB | CAA | H4 | 0.0° | 90.1° |
| NAW | CAB | CAA | H5 | 120.0° | 150.0° |
| NAW | CAB | CAA | H6 | 120.0° | 29.9° |
| CAB | CAA | H4 | H5 | 120.0° | 120.0° |
| CAB | CAA | H4 | H6 | 120.0° | 120.0° |
| CAB | CAA | H5 | H6 | 120.0° | 120.0° |
| H1 | CAU | H2 | H3 | 120.0° | 120.0° |
| H4 | CAA | H5 | H6 | 120.0° | 120.0° |
| H8 | CAE | CAF | H9 | 3.0° | 0.1° |
| H10 | CAH | CAI | H12 | 14.3° | 27.0° |
| H10 | CAH | CAI | H13 | 134.5° | 96.3° |
| H11 | CAH | CAI | H12 | 107.5° | 149.2° |
| H11 | CAH | CAI | H13 | 12.8° | 25.8° |
| H15 | CAL | CAM | H16 | 1.0° | 0.0° |
| H16 | CAM | CAN | H17 | 1.5° | 0.0° |
| H17 | CAN | CAO | H18 | 0.6° | 0.0° |
| H18 | CAO | CAP | H19 | 0.8° | 0.4° |
