QOS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAI | CAF | doub | 1.22Å | 1.18Å | |
| NAA | CAF | sing | 1.35Å | 1.45Å | |
| NAA | CAB | sing | 1.36Å | 1.45Å | |
| CAF | CAE | sing | 1.41Å | 1.52Å | |
| CAB | CAC | doub | 1.36Å | 1.53Å | |
| CAE | CAH | sing | 1.51Å | 1.52Å | |
| CAE | NAD | doub | 1.31Å | 1.45Å | |
| CAC | NAD | sing | 1.33Å | 1.45Å | |
| CAC | CAG | sing | 1.51Å | 1.52Å | |
| CAB | H1 | sing | 1.08Å | 1.08Å | |
| CAG | H2 | sing | 1.09Å | 1.10Å | |
| CAG | H3 | sing | 1.09Å | 1.10Å | |
| CAG | H4 | sing | 1.09Å | 1.10Å | |
| CAH | H5 | sing | 1.09Å | 1.10Å | |
| CAH | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| NAA | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAI | CAF | NAA | 120.5° | 120.5° |
| OAI | CAF | CAE | 119.5° | 120.5° |
| CAF | NAA | CAB | 119.7° | 119.2° |
| NAA | CAF | CAE | 120.0° | 119.1° |
| CAF | NAA | H8 | 120.1° | 120.4° |
| NAA | CAB | CAC | 120.0° | 120.1° |
| NAA | CAB | H1 | 120.0° | 120.0° |
| CAB | NAA | H8 | 120.2° | 120.4° |
| CAF | CAE | CAH | 119.9° | 120.1° |
| CAF | CAE | NAD | 120.5° | 119.9° |
| CAB | CAC | NAD | 120.4° | 121.0° |
| CAB | CAC | CAG | 120.3° | 119.5° |
| CAC | CAB | H1 | 120.0° | 119.9° |
| CAH | CAE | NAD | 119.6° | 120.0° |
| CAE | CAH | H5 | 109.5° | 109.5° |
| CAE | CAH | H6 | 109.5° | 109.4° |
| CAE | CAH | H7 | 109.5° | 109.4° |
| CAE | NAD | CAC | 119.5° | 120.8° |
| NAD | CAC | CAG | 119.3° | 119.5° |
| CAC | CAG | H2 | 109.5° | 109.5° |
| CAC | CAG | H3 | 109.5° | 109.5° |
| CAC | CAG | H4 | 109.4° | 109.5° |
| H2 | CAG | H3 | 109.5° | 109.5° |
| H2 | CAG | H4 | 109.5° | 109.4° |
| H3 | CAG | H4 | 109.4° | 109.5° |
| H5 | CAH | H6 | 109.5° | 109.5° |
| H5 | CAH | H7 | 109.5° | 109.5° |
| H6 | CAH | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAI | CAF | NAA | CAE | 179.8° | 179.7° |
| OAI | CAF | NAA | CAB | 179.9° | 179.8° |
| OAI | CAF | CAE | CAH | 0.3° | 0.1° |
| OAI | CAF | CAE | NAD | 179.9° | 179.5° |
| OAI | CAF | NAA | H8 | 0.0° | 0.2° |
| CAF | NAA | CAB | H8 | 180.0° | 180.0° |
| CAF | NAA | CAB | CAC | 0.2° | 0.0° |
| NAA | CAF | CAE | CAH | 179.9° | 179.8° |
| NAA | CAF | CAE | NAD | 0.0° | 0.8° |
| CAF | NAA | CAB | H1 | 179.8° | 179.7° |
| CAB | NAA | CAF | CAE | 0.1° | 0.5° |
| NAA | CAB | CAC | H1 | 180.0° | 179.7° |
| NAA | CAB | CAC | NAD | 0.2° | 0.2° |
| NAA | CAB | CAC | CAG | 179.9° | 179.7° |
| CAF | CAE | CAH | NAD | 179.8° | 179.4° |
| CAF | CAE | NAD | CAC | 0.0° | 0.6° |
| CAF | CAE | CAH | H5 | 179.8° | 179.5° |
| CAF | CAE | CAH | H6 | 60.2° | 59.4° |
| CAF | CAE | CAH | H7 | 59.8° | 60.5° |
| CAE | CAF | NAA | H8 | 179.9° | 179.5° |
| CAB | CAC | NAD | CAE | 0.1° | 0.1° |
| CAB | CAC | NAD | CAG | 180.0° | 180.0° |
| CAB | CAC | CAG | H2 | 180.0° | 90.0° |
| CAB | CAC | CAG | H3 | 59.9° | 150.0° |
| CAB | CAC | CAG | H4 | 60.0° | 30.0° |
| CAC | CAB | NAA | H8 | 179.8° | 180.0° |
| CAH | CAE | NAD | CAC | 179.9° | 180.0° |
| CAE | CAH | H5 | H6 | 120.0° | 120.0° |
| CAE | CAH | H5 | H7 | 120.0° | 120.0° |
| CAE | CAH | H6 | H7 | 120.0° | 119.9° |
| CAE | NAD | CAC | CAG | 179.9° | 180.0° |
| NAD | CAE | CAH | H5 | 0.0° | 0.1° |
| NAD | CAE | CAH | H6 | 120.0° | 120.0° |
| NAD | CAE | CAH | H7 | 120.0° | 120.1° |
| NAD | CAC | CAB | H1 | 179.8° | 180.0° |
| NAD | CAC | CAG | H2 | 0.0° | 90.0° |
| NAD | CAC | CAG | H3 | 120.0° | 30.0° |
| NAD | CAC | CAG | H4 | 120.0° | 150.1° |
| CAG | CAC | CAB | H1 | 0.1° | 0.0° |
| CAC | CAG | H2 | H3 | 120.0° | 120.0° |
| CAC | CAG | H2 | H4 | 120.0° | 120.0° |
| CAC | CAG | H3 | H4 | 119.9° | 120.0° |
| H1 | CAB | NAA | H8 | 0.2° | 0.3° |
| H2 | CAG | H3 | H4 | 120.0° | 120.0° |
| H5 | CAH | H6 | H7 | 120.0° | 120.0° |
