A1H0S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAR | CAB | sing | 1.51Å | 1.41Å | |
| CAB | CAA | doub | 1.38Å | 1.42Å | Aromatic |
| CAB | CAC | sing | 1.39Å | 1.41Å | Aromatic |
| CAA | CAE | sing | 1.39Å | 1.36Å | Aromatic |
| CAO | CAC | sing | 1.51Å | 1.42Å | |
| CAC | CAP | doub | 1.38Å | 1.42Å | Aromatic |
| CAE | NAH | sing | 1.39Å | 1.35Å | |
| CAE | CAD | doub | 1.40Å | 1.36Å | Aromatic |
| NAH | CAG | sing | 1.37Å | 1.35Å | |
| CAP | CAD | sing | 1.39Å | 1.37Å | Aromatic |
| CAD | NAF | sing | 1.39Å | 1.36Å | |
| CAG | NAF | sing | 1.37Å | 1.37Å | |
| CAG | NAI | doub | 1.32Å | 1.41Å | |
| NAF | CAL | sing | 1.47Å | 1.50Å | |
| NAI | CAJ | sing | 1.34Å | 1.40Å | |
| CAM | CAL | sing | 1.53Å | 1.53Å | |
| CAL | NAQ | sing | 1.47Å | 1.48Å | |
| CAL | CAN | sing | 1.53Å | 1.51Å | |
| CAJ | NAQ | doub | 1.31Å | 1.41Å | |
| CAJ | NAK | sing | 1.38Å | 1.33Å | |
| CAO | H2 | sing | 1.09Å | 1.10Å | |
| CAO | H3 | sing | 1.09Å | 1.10Å | |
| CAO | H4 | sing | 1.09Å | 1.10Å | |
| CAP | H5 | sing | 1.08Å | 1.08Å | |
| CAM | H6 | sing | 1.09Å | 1.10Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| CAN | H10 | sing | 1.09Å | 1.10Å | |
| CAN | H11 | sing | 1.09Å | 1.10Å | |
| NAK | H13 | sing | 0.97Å | 1.00Å | |
| NAK | H14 | sing | 0.97Å | 1.00Å | |
| NAH | H15 | sing | 0.97Å | 1.00Å | |
| CAA | H16 | sing | 1.08Å | 1.08Å | |
| CAR | H17 | sing | 1.09Å | 1.10Å | |
| CAR | H18 | sing | 1.09Å | 1.10Å | |
| CAR | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAR | CAB | CAA | 119.6° | 119.9° |
| CAR | CAB | CAC | 122.1° | 119.9° |
| CAB | CAR | H17 | 109.5° | 109.5° |
| CAB | CAR | H18 | 109.5° | 109.5° |
| CAB | CAR | H19 | 109.5° | 109.5° |
| CAA | CAB | CAC | 118.3° | 120.3° |
| CAB | CAA | CAE | 121.0° | 119.9° |
| CAB | CAA | H16 | 119.5° | 120.0° |
| CAB | CAC | CAO | 121.5° | 119.8° |
| CAB | CAC | CAP | 117.9° | 120.3° |
| CAA | CAE | NAH | 131.3° | 133.0° |
| CAA | CAE | CAD | 121.3° | 119.8° |
| CAE | CAA | H16 | 119.5° | 120.0° |
| CAO | CAC | CAP | 120.6° | 119.9° |
| CAC | CAO | H2 | 109.5° | 109.5° |
| CAC | CAO | H3 | 109.5° | 109.5° |
| CAC | CAO | H4 | 109.5° | 109.4° |
| CAC | CAP | CAD | 122.0° | 119.9° |
| CAC | CAP | H5 | 119.0° | 120.0° |
| NAH | CAE | CAD | 107.1° | 107.2° |
| CAE | NAH | CAG | 108.3° | 108.5° |
| CAE | NAH | H15 | 125.8° | 125.8° |
| CAE | CAD | CAP | 119.4° | 119.8° |
| CAE | CAD | NAF | 107.8° | 107.1° |
| NAH | CAG | NAF | 107.0° | 108.4° |
| NAH | CAG | NAI | 129.3° | 131.3° |
| CAG | NAH | H15 | 125.9° | 125.7° |
| CAP | CAD | NAF | 132.6° | 133.1° |
| CAD | CAP | H5 | 119.0° | 120.0° |
| CAD | NAF | CAG | 106.0° | 108.8° |
| CAD | NAF | CAL | 128.1° | 132.9° |
| NAF | CAG | NAI | 122.3° | 120.3° |
| CAG | NAF | CAL | 121.7° | 118.3° |
| CAG | NAI | CAJ | 119.7° | 124.0° |
| NAF | CAL | CAM | 114.6° | 108.0° |
| NAF | CAL | NAQ | 111.3° | 116.6° |
| NAF | CAL | CAN | 111.1° | 108.1° |
| NAI | CAJ | NAQ | 118.8° | 122.6° |
| NAI | CAJ | NAK | 121.6° | 118.6° |
| CAM | CAL | NAQ | 109.2° | 108.0° |
| CAM | CAL | CAN | 101.8° | 107.8° |
| CAL | CAM | H6 | 109.5° | 109.4° |
| CAL | CAM | H7 | 109.5° | 109.5° |
| CAL | CAM | H8 | 109.5° | 109.4° |
| NAQ | CAL | CAN | 108.3° | 108.0° |
| CAL | NAQ | CAJ | 124.7° | 118.2° |
| CAL | CAN | H9 | 109.5° | 109.4° |
| CAL | CAN | H10 | 109.5° | 109.5° |
| CAL | CAN | H11 | 109.5° | 109.5° |
| NAQ | CAJ | NAK | 119.5° | 118.7° |
| CAJ | NAK | H13 | 120.0° | 119.9° |
| CAJ | NAK | H14 | 120.0° | 120.1° |
| H2 | CAO | H3 | 109.4° | 109.5° |
| H2 | CAO | H4 | 109.5° | 109.5° |
| H3 | CAO | H4 | 109.4° | 109.5° |
| H6 | CAM | H7 | 109.5° | 109.5° |
| H6 | CAM | H8 | 109.4° | 109.5° |
| H7 | CAM | H8 | 109.5° | 109.5° |
| H9 | CAN | H10 | 109.4° | 109.5° |
| H9 | CAN | H11 | 109.5° | 109.5° |
| H10 | CAN | H11 | 109.5° | 109.5° |
| H13 | NAK | H14 | 120.0° | 120.0° |
| H17 | CAR | H18 | 109.4° | 109.5° |
| H17 | CAR | H19 | 109.5° | 109.4° |
| H18 | CAR | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAR | CAB | CAA | CAC | 179.2° | 179.4° |
| CAR | CAB | CAA | CAE | 179.5° | 179.9° |
| CAR | CAB | CAC | CAO | 0.2° | 0.3° |
| CAR | CAB | CAC | CAP | 180.0° | 179.4° |
| CAR | CAB | CAA | H16 | 0.5° | 0.2° |
| CAB | CAR | H17 | H18 | 120.0° | 120.0° |
| CAB | CAR | H17 | H19 | 120.0° | 120.0° |
| CAB | CAR | H18 | H19 | 120.0° | 120.0° |
| CAB | CAA | CAE | H16 | 180.0° | 179.9° |
| CAA | CAB | CAC | CAO | 179.4° | 179.8° |
| CAA | CAB | CAC | CAP | 0.8° | 0.0° |
| CAB | CAA | CAE | NAH | 176.2° | 179.9° |
| CAB | CAA | CAE | CAD | 3.2° | 0.8° |
| CAA | CAB | CAR | H17 | 90.4° | 90.0° |
| CAA | CAB | CAR | H18 | 149.6° | 150.0° |
| CAA | CAB | CAR | H19 | 29.6° | 30.0° |
| CAC | CAB | CAA | CAE | 1.3° | 0.5° |
| CAB | CAC | CAO | CAP | 179.8° | 179.8° |
| CAB | CAC | CAP | CAD | 2.1° | 0.3° |
| CAB | CAC | CAO | H2 | 89.9° | 90.3° |
| CAB | CAC | CAO | H3 | 150.1° | 29.8° |
| CAB | CAC | CAO | H4 | 30.1° | 149.8° |
| CAB | CAC | CAP | H5 | 177.8° | 179.8° |
| CAC | CAB | CAA | H16 | 178.7° | 179.6° |
| CAC | CAB | CAR | H17 | 90.4° | 89.4° |
| CAC | CAB | CAR | H18 | 29.5° | 30.6° |
| CAC | CAB | CAR | H19 | 149.5° | 150.6° |
| CAA | CAE | NAH | CAD | 173.7° | 179.4° |
| CAA | CAE | NAH | CAG | 166.9° | 179.4° |
| CAA | CAE | CAD | CAP | 4.5° | 0.5° |
| CAA | CAE | CAD | NAF | 179.8° | 179.5° |
| CAA | CAE | NAH | H15 | 13.0° | 0.7° |
| CAO | CAC | CAP | CAD | 178.1° | 180.0° |
| CAC | CAO | H2 | H3 | 120.0° | 120.1° |
| CAC | CAO | H2 | H4 | 120.0° | 119.9° |
| CAC | CAO | H3 | H4 | 120.0° | 120.0° |
| CAO | CAC | CAP | H5 | 1.9° | 0.0° |
| CAC | CAP | CAD | CAE | 4.0° | 0.0° |
| CAC | CAP | CAD | H5 | 180.0° | 179.9° |
| CAC | CAP | CAD | NAF | 178.0° | 180.0° |
| CAP | CAC | CAO | H2 | 89.9° | 90.0° |
| CAP | CAC | CAO | H3 | 30.1° | 150.0° |
| CAP | CAC | CAO | H4 | 150.1° | 30.0° |
| CAE | NAH | CAG | H15 | 180.0° | 179.9° |
| NAH | CAE | CAD | CAP | 178.9° | 180.0° |
| NAH | CAE | CAD | NAF | 5.7° | 0.0° |
| CAE | NAH | CAG | NAF | 16.5° | 0.0° |
| CAE | NAH | CAG | NAI | 177.0° | 180.0° |
| NAH | CAE | CAA | H16 | 3.9° | 0.0° |
| CAD | CAE | NAH | CAG | 6.7° | 0.0° |
| CAE | CAD | CAP | NAF | 174.0° | 180.0° |
| CAE | CAD | NAF | CAG | 15.6° | 0.0° |
| CAE | CAD | NAF | CAL | 172.4° | 179.9° |
| CAE | CAD | CAP | H5 | 176.0° | 180.0° |
| CAD | CAE | NAH | H15 | 173.3° | 179.9° |
| CAD | CAE | CAA | H16 | 176.8° | 179.4° |
| NAH | CAG | NAF | CAD | 19.7° | 0.0° |
| NAH | CAG | NAF | NAI | 167.6° | 180.0° |
| NAH | CAG | NAF | CAL | 178.4° | 179.9° |
| NAH | CAG | NAI | CAJ | 174.1° | 179.9° |
| CAP | CAD | NAF | CAG | 169.8° | 180.0° |
| CAP | CAD | NAF | CAL | 13.0° | 0.1° |
| CAD | NAF | CAG | CAL | 158.6° | 179.9° |
| CAD | NAF | CAG | NAI | 172.6° | 180.0° |
| CAD | NAF | CAL | CAM | 41.3° | 58.3° |
| CAD | NAF | CAL | NAQ | 165.8° | 179.9° |
| CAD | NAF | CAL | CAN | 73.4° | 58.1° |
| NAF | CAD | CAP | H5 | 2.0° | 0.1° |
| NAF | CAG | NAI | CAJ | 9.5° | 0.1° |
| CAG | NAF | CAL | CAM | 112.2° | 121.8° |
| CAG | NAF | CAL | NAQ | 12.2° | 0.1° |
| CAG | NAF | CAL | CAN | 133.1° | 121.8° |
| NAF | CAG | NAH | H15 | 163.5° | 179.9° |
| NAI | CAG | NAF | CAL | 14.0° | 0.1° |
| CAG | NAI | CAJ | NAQ | 4.3° | 0.0° |
| CAG | NAI | CAJ | NAK | 176.3° | 179.9° |
| NAI | CAG | NAH | H15 | 3.0° | 0.1° |
| NAF | CAL | CAM | NAQ | 125.6° | 126.9° |
| NAF | CAL | CAM | CAN | 120.0° | 116.6° |
| NAF | CAL | NAQ | CAN | 122.5° | 121.9° |
| NAF | CAL | NAQ | CAJ | 7.5° | 0.0° |
| NAF | CAL | CAM | H6 | 180.0° | 60.0° |
| NAF | CAL | CAM | H7 | 60.0° | 180.0° |
| NAF | CAL | CAM | H8 | 60.0° | 60.0° |
| NAF | CAL | CAN | H9 | 180.0° | 60.0° |
| NAF | CAL | CAN | H10 | 60.0° | 180.0° |
| NAF | CAL | CAN | H11 | 60.0° | 60.0° |
| NAI | CAJ | NAQ | CAL | 4.1° | 0.0° |
| NAI | CAJ | NAQ | NAK | 179.5° | 180.0° |
| NAI | CAJ | NAK | H13 | 0.0° | 180.0° |
| NAI | CAJ | NAK | H14 | 180.0° | 0.1° |
| CAM | CAL | NAQ | CAN | 110.0° | 116.4° |
| CAM | CAL | NAQ | CAJ | 119.9° | 121.8° |
| CAL | CAM | H6 | H7 | 120.0° | 120.0° |
| CAL | CAM | H6 | H8 | 120.0° | 120.0° |
| CAL | CAM | H7 | H8 | 120.0° | 120.0° |
| CAM | CAL | CAN | H9 | 57.6° | 176.5° |
| CAM | CAL | CAN | H10 | 62.4° | 63.5° |
| CAM | CAL | CAN | H11 | 177.6° | 56.5° |
| CAL | NAQ | CAJ | NAK | 176.5° | 179.9° |
| NAQ | CAL | CAM | H6 | 54.4° | 173.0° |
| NAQ | CAL | CAM | H7 | 65.6° | 53.0° |
| NAQ | CAL | CAM | H8 | 174.4° | 66.9° |
| NAQ | CAL | CAN | H9 | 57.4° | 67.0° |
| NAQ | CAL | CAN | H10 | 177.4° | 53.0° |
| NAQ | CAL | CAN | H11 | 62.6° | 173.0° |
| CAN | CAL | NAQ | CAJ | 130.0° | 121.8° |
| CAN | CAL | CAM | H6 | 59.9° | 56.5° |
| CAN | CAL | CAM | H7 | 180.0° | 63.5° |
| CAN | CAL | CAM | H8 | 60.0° | 176.6° |
| CAL | CAN | H9 | H10 | 120.0° | 120.0° |
| CAL | CAN | H9 | H11 | 120.0° | 120.0° |
| CAL | CAN | H10 | H11 | 120.0° | 120.0° |
| NAQ | CAJ | NAK | H13 | 179.4° | 0.1° |
| NAQ | CAJ | NAK | H14 | 0.6° | 180.0° |
| CAJ | NAK | H13 | H14 | 180.0° | 179.9° |
| H2 | CAO | H3 | H4 | 120.0° | 120.0° |
| H6 | CAM | H7 | H8 | 120.0° | 120.1° |
| H9 | CAN | H10 | H11 | 120.0° | 120.0° |
| H17 | CAR | H18 | H19 | 120.0° | 119.9° |
