BIP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | O2 | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | I | sing | 2.16Å | 1.42Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C | C1' | sing | 1.51Å | 1.51Å | |
| C | H1 | sing | 1.09Å | 1.11Å | |
| C | H2A | sing | 1.09Å | 1.11Å | |
| C1' | C2' | doub | 1.38Å | 1.39Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.40Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.40Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | doub | 1.38Å | 1.39Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C4' | C5' | sing | 1.38Å | 1.40Å | Aromatic |
| C4' | H4' | sing | 1.08Å | 1.10Å | |
| C5' | C6' | doub | 1.38Å | 1.39Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 122.2° | 120.1° |
| O1 | C1 | C2 | 116.5° | 120.0° |
| O2 | C1 | C2 | 121.1° | 119.9° |
| C1 | O2 | HO2 | 122.2° | 120.0° |
| C1 | C2 | C3 | 111.6° | 109.5° |
| C1 | C2 | C | 110.2° | 109.5° |
| C1 | C2 | H2 | 109.2° | 109.5° |
| C3 | C2 | C | 113.9° | 109.5° |
| C3 | C2 | H2 | 105.0° | 109.5° |
| C2 | C3 | I | 113.3° | 109.5° |
| C2 | C3 | H31 | 110.9° | 109.6° |
| C2 | C3 | H32 | 110.8° | 109.5° |
| C | C2 | H2 | 106.6° | 109.4° |
| C2 | C | C1' | 114.4° | 109.5° |
| C2 | C | H1 | 110.4° | 109.5° |
| C2 | C | H2A | 110.4° | 109.4° |
| I | C3 | H31 | 110.8° | 109.4° |
| I | C3 | H32 | 110.8° | 109.4° |
| H31 | C3 | H32 | 99.5° | 109.5° |
| C1' | C | H1 | 110.4° | 109.5° |
| C1' | C | H2A | 110.4° | 109.5° |
| C | C1' | C2' | 120.4° | 120.0° |
| C | C1' | C6' | 120.9° | 120.0° |
| H1 | C | H2A | 99.9° | 109.5° |
| C2' | C1' | C6' | 118.7° | 120.0° |
| C1' | C2' | C3' | 120.9° | 120.0° |
| C1' | C2' | H2' | 119.0° | 120.0° |
| C1' | C6' | C5' | 121.0° | 120.0° |
| C1' | C6' | H6' | 119.7° | 120.0° |
| C3' | C2' | H2' | 120.1° | 120.0° |
| C2' | C3' | C4' | 119.9° | 120.0° |
| C2' | C3' | H3' | 120.5° | 120.0° |
| C4' | C3' | H3' | 119.5° | 120.0° |
| C3' | C4' | C5' | 119.7° | 120.0° |
| C3' | C4' | H4' | 120.0° | 120.0° |
| C5' | C4' | H4' | 120.3° | 120.0° |
| C4' | C5' | C6' | 119.9° | 119.9° |
| C4' | C5' | H5' | 120.1° | 120.0° |
| C6' | C5' | H5' | 120.0° | 120.0° |
| C5' | C6' | H6' | 119.3° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 175.1° | 179.9° |
| O1 | C1 | O2 | HO2 | 180.0° | 0.2° |
| O1 | C1 | C2 | C3 | 150.9° | 120.0° |
| O1 | C1 | C2 | C | 81.5° | 0.0° |
| O1 | C1 | C2 | H2 | 35.3° | 119.9° |
| O2 | C1 | C2 | C3 | 24.4° | 60.0° |
| O2 | C1 | C2 | C | 103.2° | 179.9° |
| O2 | C1 | C2 | H2 | 140.0° | 60.0° |
| C2 | C1 | O2 | HO2 | 4.9° | 179.9° |
| C1 | C2 | C3 | C | 125.6° | 120.0° |
| C1 | C2 | C3 | H2 | 118.2° | 120.1° |
| C1 | C2 | C | H2 | 118.4° | 120.0° |
| C1 | C2 | C3 | I | 176.6° | 60.0° |
| C1 | C2 | C3 | H31 | 51.4° | 180.0° |
| C1 | C2 | C3 | H32 | 58.1° | 60.0° |
| C1 | C2 | C | C1' | 55.0° | 180.0° |
| C1 | C2 | C | H1 | 179.8° | 59.9° |
| C1 | C2 | C | H2A | 70.3° | 60.0° |
| C3 | C2 | C | H2 | 115.3° | 120.0° |
| C2 | C3 | I | H31 | 125.3° | 120.1° |
| C2 | C3 | I | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 116.7° | 120.1° |
| C3 | C2 | C | C1' | 71.4° | 59.9° |
| C3 | C2 | C | H1 | 53.9° | 180.0° |
| C3 | C2 | C | H2A | 163.4° | 60.0° |
| C | C2 | C3 | I | 51.1° | 180.0° |
| C | C2 | C3 | H31 | 74.2° | 60.0° |
| C | C2 | C3 | H32 | 176.3° | 60.1° |
| C2 | C | C1' | H1 | 125.2° | 120.1° |
| C2 | C | C1' | H2A | 125.3° | 119.9° |
| C2 | C | H1 | H2A | 116.3° | 119.9° |
| C2 | C | C1' | C2' | 93.6° | 90.1° |
| C2 | C | C1' | C6' | 86.1° | 90.3° |
| H2 | C2 | C3 | I | 65.2° | 60.1° |
| H2 | C2 | C3 | H31 | 169.5° | 59.9° |
| H2 | C2 | C3 | H32 | 60.1° | 180.0° |
| H2 | C2 | C | C1' | 173.3° | 60.0° |
| H2 | C2 | C | H1 | 61.4° | 60.0° |
| H2 | C2 | C | H2A | 48.1° | NaN° |
| I | C3 | H31 | H32 | 116.7° | 119.9° |
| C1' | C | H1 | H2A | 116.2° | 120.0° |
| C | C1' | C2' | C6' | 179.7° | 179.6° |
| C | C1' | C2' | C3' | 179.4° | 180.0° |
| C | C1' | C2' | H2' | 0.7° | 0.1° |
| C | C1' | C6' | C5' | 179.4° | 179.8° |
| C | C1' | C6' | H6' | 0.6° | 0.3° |
| H1 | C | C1' | C2' | 141.2° | 30.0° |
| H1 | C | C1' | C6' | 39.1° | 149.6° |
| H2A | C | C1' | C2' | 31.7° | 150.0° |
| H2A | C | C1' | C6' | 148.6° | 29.7° |
| C1' | C2' | C3' | H2' | 180.0° | 179.9° |
| C1' | C2' | C3' | C4' | 0.1° | 0.1° |
| C1' | C2' | C3' | H3' | 179.9° | 179.9° |
| C2' | C1' | C6' | C5' | 0.3° | 0.6° |
| C2' | C1' | C6' | H6' | 179.7° | 179.9° |
| C6' | C1' | C2' | C3' | 0.3° | 0.3° |
| C6' | C1' | C2' | H2' | 179.6° | 179.7° |
| C1' | C6' | C5' | C4' | 0.0° | 0.5° |
| C1' | C6' | C5' | H6' | 180.0° | 179.5° |
| C1' | C6' | C5' | H5' | 180.0° | 179.7° |
| C2' | C3' | C4' | H3' | 180.0° | 179.9° |
| C2' | C3' | C4' | C5' | 0.2° | 0.0° |
| C2' | C3' | C4' | H4' | 179.8° | 179.9° |
| H2' | C2' | C3' | C4' | 179.9° | 180.0° |
| H2' | C2' | C3' | H3' | 0.1° | 0.0° |
| C3' | C4' | C5' | H4' | 180.0° | 179.9° |
| C3' | C4' | C5' | C6' | 0.3° | 0.2° |
| C3' | C4' | C5' | H5' | 179.7° | 179.9° |
| H3' | C3' | C4' | C5' | 179.8° | 179.9° |
| H3' | C3' | C4' | H4' | 0.2° | 0.0° |
| C4' | C5' | C6' | H5' | 180.0° | 179.8° |
| C4' | C5' | C6' | H6' | 180.0° | 180.0° |
| H4' | C4' | C5' | C6' | 179.7° | 179.9° |
| H4' | C4' | C5' | H5' | 0.3° | 0.0° |
| H5' | C5' | C6' | H6' | 0.0° | 0.2° |
