ODV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | PAH | sing | 1.61Å | 1.49Å | |
| PAH | OAE | doub | 1.48Å | 1.50Å | |
| PAH | OAB | sing | 1.61Å | 1.49Å | |
| PAH | CAG | sing | 1.82Å | 1.82Å | |
| CAG | OAC | sing | 1.43Å | 1.38Å | |
| CAG | CAF | sing | 1.53Å | 1.49Å | |
| CAF | NAA | sing | 1.47Å | 1.44Å | |
| OAD | H1 | sing | 0.97Å | 0.95Å | |
| OAB | H3 | sing | 0.97Å | 0.95Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| OAC | HAC | sing | 0.97Å | 0.95Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAH | sing | 1.09Å | 1.10Å | |
| NAA | HAI | sing | 1.01Å | 1.00Å | |
| NAA | HAJ | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | PAH | OAE | 103.7° | 109.5° |
| OAD | PAH | OAB | 104.4° | 109.5° |
| OAD | PAH | CAG | 115.6° | 109.5° |
| PAH | OAD | H1 | 109.5° | 114.0° |
| OAE | PAH | OAB | 107.5° | 109.4° |
| OAE | PAH | CAG | 113.6° | 109.5° |
| OAB | PAH | CAG | 111.2° | 109.5° |
| PAH | OAB | H3 | 109.5° | 114.0° |
| PAH | CAG | OAC | 108.9° | 109.5° |
| PAH | CAG | CAF | 107.9° | 109.4° |
| PAH | CAG | HAG | 106.0° | 109.5° |
| OAC | CAG | CAF | 112.9° | 109.5° |
| OAC | CAG | HAG | 111.3° | 109.5° |
| CAG | OAC | HAC | 109.5° | 114.0° |
| CAG | CAF | NAA | 110.6° | 109.5° |
| CAF | CAG | HAG | 109.6° | 109.5° |
| CAG | CAF | HAF | 109.2° | 109.5° |
| CAG | CAF | HAH | 109.2° | 109.5° |
| NAA | CAF | HAF | 109.2° | 109.5° |
| NAA | CAF | HAH | 109.2° | 109.5° |
| CAF | NAA | HAI | 109.5° | 111.0° |
| CAF | NAA | HAJ | 109.5° | 111.0° |
| HAF | CAF | HAH | 109.5° | 109.4° |
| HAI | NAA | HAJ | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | PAH | OAE | OAB | 110.2° | 120.0° |
| OAD | PAH | OAE | CAG | 126.3° | 120.0° |
| OAD | PAH | OAB | CAG | 125.3° | 120.0° |
| OAD | PAH | CAG | OAC | 82.2° | 60.0° |
| OAD | PAH | CAG | CAF | 40.7° | 180.0° |
| OAD | PAH | OAB | H3 | 109.7° | 60.0° |
| OAD | PAH | CAG | HAG | 158.0° | 60.0° |
| OAE | PAH | OAB | CAG | 125.0° | 120.0° |
| OAE | PAH | CAG | OAC | 37.6° | 60.0° |
| OAE | PAH | CAG | CAF | 160.4° | 60.0° |
| OAE | PAH | OAD | H1 | 0.0° | 60.0° |
| OAE | PAH | OAB | H3 | 0.0° | 179.9° |
| OAE | PAH | CAG | HAG | 82.2° | 180.0° |
| OAB | PAH | CAG | OAC | 159.0° | 180.0° |
| OAB | PAH | CAG | CAF | 78.1° | 60.0° |
| OAB | PAH | OAD | H1 | 112.4° | 60.0° |
| OAB | PAH | CAG | HAG | 39.2° | 60.0° |
| PAH | CAG | OAC | CAF | 119.8° | 120.0° |
| PAH | CAG | OAC | HAG | 116.5° | 120.0° |
| PAH | CAG | CAF | HAG | 115.0° | 120.0° |
| PAH | CAG | CAF | NAA | 174.2° | 60.0° |
| CAG | PAH | OAD | H1 | 125.0° | 180.0° |
| CAG | PAH | OAB | H3 | 125.0° | 60.0° |
| PAH | CAG | OAC | HAC | 17.6° | 60.0° |
| PAH | CAG | CAF | HAF | 65.6° | 60.0° |
| PAH | CAG | CAF | HAH | 54.0° | 180.0° |
| OAC | CAG | CAF | HAG | 124.6° | 120.0° |
| OAC | CAG | CAF | NAA | 65.4° | 59.9° |
| OAC | CAG | CAF | HAF | 54.8° | 180.0° |
| OAC | CAG | CAF | HAH | 174.5° | 60.1° |
| CAG | CAF | NAA | HAF | 120.2° | 120.0° |
| CAG | CAF | NAA | HAH | 120.2° | 120.0° |
| CAF | CAG | OAC | HAC | 137.5° | 60.0° |
| CAG | CAF | HAF | HAH | 119.5° | 120.0° |
| CAG | CAF | NAA | HAI | 180.0° | 56.1° |
| CAG | CAF | NAA | HAJ | 60.0° | 180.0° |
| NAA | CAF | CAG | HAG | 59.2° | 180.0° |
| NAA | CAF | HAF | HAH | 119.4° | 120.0° |
| CAF | NAA | HAI | HAJ | 120.0° | 124.0° |
| HAG | CAG | OAC | HAC | 98.9° | 180.0° |
| HAG | CAG | CAF | HAF | 179.4° | 60.0° |
| HAG | CAG | CAF | HAH | 60.9° | 60.0° |
| HAF | CAF | NAA | HAI | 59.8° | 63.9° |
| HAF | CAF | NAA | HAJ | 179.8° | 60.0° |
| HAH | CAF | NAA | HAI | 59.8° | 176.1° |
| HAH | CAF | NAA | HAJ | 60.2° | 60.0° |
