HNS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | CAR | doub | 1.22Å | 1.24Å | |
| OAE | CAO | sing | 1.36Å | 1.37Å | |
| CAR | CAO | sing | 1.47Å | 1.42Å | |
| CAR | CAJ | sing | 1.41Å | 1.39Å | |
| CAO | CAQ | doub | 1.37Å | 1.42Å | |
| CAJ | CAN | doub | 1.38Å | 1.40Å | |
| OAB | CAL | doub | 1.22Å | 1.25Å | |
| CAQ | CAL | sing | 1.47Å | 1.41Å | |
| CAQ | NAK | sing | 1.37Å | 1.41Å | |
| CAL | OAD | sing | 1.35Å | 1.26Å | |
| CAA | CAM | sing | 1.51Å | 1.40Å | |
| CAN | NAK | sing | 1.36Å | 1.41Å | |
| CAN | CAP | sing | 1.48Å | 1.40Å | |
| CAM | CAP | doub | 1.40Å | 1.39Å | Aromatic |
| CAM | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAI | sing | 1.40Å | 1.40Å | Aromatic |
| CAH | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| OAD | H1 | sing | 0.97Å | 0.95Å | |
| NAK | H2 | sing | 0.97Å | 1.00Å | |
| OAE | H3 | sing | 0.97Å | 0.95Å | |
| CAJ | H4 | sing | 1.08Å | 1.08Å | |
| CAI | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| CAF | H7 | sing | 1.08Å | 1.08Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAA | H9 | sing | 1.09Å | 1.10Å | |
| CAA | H10 | sing | 1.09Å | 1.10Å | |
| CAA | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | CAR | CAO | 124.0° | 120.8° |
| OAC | CAR | CAJ | 117.6° | 120.8° |
| OAE | CAO | CAR | 118.7° | 120.6° |
| OAE | CAO | CAQ | 119.7° | 120.6° |
| CAO | OAE | H3 | 109.5° | 113.9° |
| CAO | CAR | CAJ | 118.4° | 118.3° |
| CAR | CAO | CAQ | 121.6° | 118.8° |
| CAR | CAJ | CAN | 121.1° | 119.3° |
| CAR | CAJ | H4 | 119.4° | 120.3° |
| CAO | CAQ | CAL | 124.4° | 119.7° |
| CAO | CAQ | NAK | 118.1° | 120.5° |
| CAJ | CAN | NAK | 120.2° | 121.3° |
| CAJ | CAN | CAP | 119.6° | 119.4° |
| CAN | CAJ | H4 | 119.4° | 120.4° |
| OAB | CAL | CAQ | 119.8° | 120.0° |
| OAB | CAL | OAD | 118.3° | 120.0° |
| CAL | CAQ | NAK | 117.5° | 119.8° |
| CAQ | CAL | OAD | 121.9° | 120.0° |
| CAQ | NAK | CAN | 120.5° | 121.8° |
| CAQ | NAK | H2 | 119.8° | 119.1° |
| CAL | OAD | H1 | 109.5° | 117.0° |
| CAA | CAM | CAP | 123.4° | 120.1° |
| CAA | CAM | CAH | 117.6° | 120.1° |
| CAM | CAA | H9 | 109.5° | 109.5° |
| CAM | CAA | H10 | 109.5° | 109.5° |
| CAM | CAA | H11 | 109.5° | 109.5° |
| NAK | CAN | CAP | 120.2° | 119.3° |
| CAN | NAK | H2 | 119.7° | 119.1° |
| CAN | CAP | CAM | 121.1° | 120.2° |
| CAN | CAP | CAI | 119.7° | 120.1° |
| CAP | CAM | CAH | 119.0° | 119.9° |
| CAM | CAP | CAI | 119.3° | 119.7° |
| CAM | CAH | CAF | 122.0° | 120.2° |
| CAM | CAH | H8 | 119.0° | 119.9° |
| CAP | CAI | CAG | 121.3° | 119.8° |
| CAP | CAI | H5 | 119.4° | 120.1° |
| CAH | CAF | CAG | 119.0° | 120.3° |
| CAH | CAF | H7 | 120.5° | 119.9° |
| CAF | CAH | H8 | 119.0° | 119.9° |
| CAI | CAG | CAF | 119.3° | 120.1° |
| CAG | CAI | H5 | 119.3° | 120.1° |
| CAI | CAG | H6 | 120.3° | 119.9° |
| CAF | CAG | H6 | 120.3° | 120.0° |
| CAG | CAF | H7 | 120.5° | 119.8° |
| H9 | CAA | H10 | 109.5° | 109.5° |
| H9 | CAA | H11 | 109.4° | 109.4° |
| H10 | CAA | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CAR | CAO | OAE | 0.4° | 0.0° |
| OAC | CAR | CAO | CAJ | 179.9° | 180.0° |
| OAC | CAR | CAO | CAQ | 180.0° | 180.0° |
| OAC | CAR | CAJ | CAN | 179.7° | 179.8° |
| OAC | CAR | CAJ | H4 | 0.3° | 0.0° |
| OAE | CAO | CAR | CAQ | 179.7° | 180.0° |
| OAE | CAO | CAR | CAJ | 179.5° | 180.0° |
| OAE | CAO | CAQ | CAL | 0.5° | 0.0° |
| OAE | CAO | CAQ | NAK | 179.6° | 179.8° |
| CAO | CAR | CAJ | CAN | 0.2° | 0.3° |
| CAR | CAO | CAQ | CAL | 179.9° | 180.0° |
| CAR | CAO | CAQ | NAK | 0.1° | 0.2° |
| CAR | CAO | OAE | H3 | 176.9° | 0.1° |
| CAO | CAR | CAJ | H4 | 179.8° | 180.0° |
| CAJ | CAR | CAO | CAQ | 0.1° | 0.0° |
| CAR | CAJ | CAN | H4 | 180.0° | 179.7° |
| CAR | CAJ | CAN | NAK | 0.7° | 0.2° |
| CAR | CAJ | CAN | CAP | 179.5° | 179.9° |
| CAO | CAQ | CAL | OAB | 7.0° | 179.7° |
| CAO | CAQ | CAL | NAK | 179.9° | 179.8° |
| CAO | CAQ | CAL | OAD | 172.8° | 0.5° |
| CAO | CAQ | NAK | CAN | 0.4° | 0.2° |
| CAO | CAQ | NAK | H2 | 179.6° | 179.8° |
| CAQ | CAO | OAE | H3 | 3.4° | 179.9° |
| CAJ | CAN | NAK | CAQ | 0.8° | 0.0° |
| CAJ | CAN | NAK | CAP | 179.8° | 179.7° |
| CAJ | CAN | CAP | CAM | 67.5° | 122.8° |
| CAJ | CAN | CAP | CAI | 112.2° | 56.9° |
| CAJ | CAN | NAK | H2 | 179.2° | 180.0° |
| OAB | CAL | CAQ | OAD | 179.9° | 179.8° |
| OAB | CAL | CAQ | NAK | 172.9° | 0.0° |
| OAB | CAL | OAD | H1 | 0.0° | 0.0° |
| CAL | CAQ | NAK | CAN | 179.7° | 180.0° |
| CAQ | CAL | OAD | H1 | 179.9° | 179.7° |
| CAL | CAQ | NAK | H2 | 0.3° | 0.0° |
| NAK | CAQ | CAL | OAD | 7.2° | 179.7° |
| CAQ | NAK | CAN | H2 | 180.0° | 179.9° |
| CAQ | NAK | CAN | CAP | 179.4° | 179.7° |
| CAA | CAM | CAP | CAN | 0.2° | 0.0° |
| CAA | CAM | CAP | CAH | 179.8° | 179.7° |
| CAA | CAM | CAP | CAI | 179.9° | 179.7° |
| CAA | CAM | CAH | CAF | 179.4° | 179.7° |
| CAA | CAM | CAH | H8 | 0.6° | 0.0° |
| CAM | CAA | H9 | H10 | 120.0° | 120.1° |
| CAM | CAA | H9 | H11 | 120.0° | 120.0° |
| CAM | CAA | H10 | H11 | 120.0° | 120.1° |
| NAK | CAN | CAP | CAM | 112.7° | 56.9° |
| NAK | CAN | CAP | CAI | 67.6° | 123.4° |
| NAK | CAN | CAJ | H4 | 179.3° | 180.0° |
| CAN | CAP | CAM | CAI | 179.7° | 179.7° |
| CAN | CAP | CAM | CAH | 179.9° | 179.7° |
| CAN | CAP | CAI | CAG | 179.2° | 180.0° |
| CAP | CAN | NAK | H2 | 0.6° | 0.2° |
| CAP | CAN | CAJ | H4 | 0.5° | 0.3° |
| CAN | CAP | CAI | H5 | 0.8° | 0.1° |
| CAP | CAM | CAH | CAF | 0.8° | 0.6° |
| CAM | CAP | CAI | CAG | 0.5° | 0.3° |
| CAM | CAP | CAI | H5 | 179.5° | 179.8° |
| CAP | CAM | CAH | H8 | 179.2° | 179.7° |
| CAP | CAM | CAA | H9 | 89.9° | 94.4° |
| CAP | CAM | CAA | H10 | 150.1° | 145.5° |
| CAP | CAM | CAA | H11 | 30.1° | 25.5° |
| CAH | CAM | CAP | CAI | 0.3° | 0.6° |
| CAM | CAH | CAF | H8 | 180.0° | 179.7° |
| CAM | CAH | CAF | CAG | 0.4° | 0.3° |
| CAM | CAH | CAF | H7 | 179.6° | 179.7° |
| CAH | CAM | CAA | H9 | 89.9° | 85.2° |
| CAH | CAM | CAA | H10 | 30.1° | 34.8° |
| CAH | CAM | CAA | H11 | 150.1° | 154.9° |
| CAP | CAI | CAG | H5 | 180.0° | 179.9° |
| CAP | CAI | CAG | CAF | 0.8° | 0.0° |
| CAP | CAI | CAG | H6 | 179.2° | 179.9° |
| CAH | CAF | CAG | CAI | 0.4° | 0.0° |
| CAH | CAF | CAG | H7 | 180.0° | 180.0° |
| CAH | CAF | CAG | H6 | 179.7° | 180.0° |
| CAI | CAG | CAF | H6 | 180.0° | 179.9° |
| CAI | CAG | CAF | H7 | 179.6° | 180.0° |
| CAF | CAG | CAI | H5 | 179.2° | 179.9° |
| CAG | CAF | CAH | H8 | 179.6° | 180.0° |
| H5 | CAI | CAG | H6 | 0.8° | 0.1° |
| H6 | CAG | CAF | H7 | 0.4° | 0.0° |
| H7 | CAF | CAH | H8 | 0.4° | 0.0° |
| H9 | CAA | H10 | H11 | 120.0° | 119.9° |
