0AI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | O6 | doub | 1.21Å | 1.40Å | |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| C1 | O5 | sing | 1.43Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.47Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O1 | CM | sing | 1.43Å | 1.41Å | |
| CM | HMC1 | sing | 1.09Å | 1.10Å | |
| CM | HMC2 | sing | 1.09Å | 1.10Å | |
| CM | HMC3 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | N2 | sing | 1.46Å | 1.48Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | HA | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | N2 | sing | 1.35Å | 1.41Å | |
| C7 | O7 | doub | 1.21Å | 1.22Å | |
| C8 | H8C1 | sing | 1.09Å | 1.10Å | |
| C8 | H8C2 | sing | 1.09Å | 1.10Å | |
| C8 | H8C3 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.40Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HB | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HC | sing | 0.97Å | 0.95Å | |
| C6 | O71 | sing | 1.34Å | 1.43Å | |
| O71 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 138.2° | 120.0° |
| O6 | C6 | O71 | 96.3° | 120.0° |
| C2 | C1 | O1 | 120.8° | 109.5° |
| C2 | C1 | O5 | 108.4° | 109.4° |
| C2 | C1 | H1 | 102.0° | 109.5° |
| C1 | C2 | C3 | 108.7° | 109.2° |
| C1 | C2 | N2 | 109.2° | 109.6° |
| C1 | C2 | H2 | 110.7° | 109.5° |
| O1 | C1 | O5 | 108.9° | 109.5° |
| O1 | C1 | H1 | 101.4° | 109.5° |
| C1 | O1 | CM | 138.9° | 114.0° |
| O5 | C1 | H1 | 115.6° | 109.5° |
| C1 | O5 | C5 | 115.4° | 114.1° |
| C6 | C5 | O5 | 112.4° | 109.5° |
| C6 | C5 | H5 | 107.4° | 109.4° |
| C6 | C5 | C4 | 109.3° | 109.5° |
| C5 | C6 | O71 | 125.2° | 120.0° |
| O5 | C5 | H5 | 107.9° | 109.5° |
| O5 | C5 | C4 | 108.8° | 109.5° |
| H5 | C5 | C4 | 111.1° | 109.5° |
| O1 | CM | HMC1 | 109.5° | 109.4° |
| O1 | CM | HMC2 | 109.5° | 109.5° |
| O1 | CM | HMC3 | 109.5° | 109.4° |
| HMC1 | CM | HMC2 | 109.4° | 109.5° |
| HMC1 | CM | HMC3 | 109.5° | 109.5° |
| HMC2 | CM | HMC3 | 109.5° | 109.5° |
| C3 | C2 | N2 | 111.1° | 109.5° |
| C3 | C2 | H2 | 108.8° | 109.5° |
| C2 | C3 | C4 | 110.1° | 109.0° |
| C2 | C3 | O3 | 108.3° | 109.6° |
| C2 | C3 | H3 | 110.3° | 109.5° |
| N2 | C2 | H2 | 108.3° | 109.6° |
| C2 | N2 | HA | 122.8° | 120.0° |
| C2 | N2 | C7 | 114.4° | 120.0° |
| HA | N2 | C7 | 122.8° | 120.0° |
| C8 | C7 | N2 | 117.7° | 120.0° |
| C8 | C7 | O7 | 116.5° | 120.0° |
| C7 | C8 | H8C1 | 109.5° | 109.4° |
| C7 | C8 | H8C2 | 109.4° | 109.5° |
| C7 | C8 | H8C3 | 109.5° | 109.4° |
| N2 | C7 | O7 | 125.8° | 120.0° |
| H8C1 | C8 | H8C2 | 109.5° | 109.5° |
| H8C1 | C8 | H8C3 | 109.4° | 109.5° |
| H8C2 | C8 | H8C3 | 109.5° | 109.5° |
| C4 | C3 | O3 | 110.6° | 109.5° |
| C4 | C3 | H3 | 107.9° | 109.5° |
| C3 | C4 | C5 | 108.9° | 109.2° |
| C3 | C4 | O4 | 111.4° | 109.5° |
| C3 | C4 | H4 | 109.7° | 109.5° |
| O3 | C3 | H3 | 109.7° | 109.6° |
| C3 | O3 | HB | 109.5° | 114.0° |
| C5 | C4 | O4 | 112.5° | 109.5° |
| C5 | C4 | H4 | 108.5° | 109.6° |
| O4 | C4 | H4 | 105.8° | 109.6° |
| C4 | O4 | HC | 109.5° | 114.0° |
| C6 | O71 | H15 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | O71 | 171.9° | 179.8° |
| O6 | C6 | C5 | O5 | 38.4° | 5.0° |
| O6 | C6 | C5 | H5 | 156.9° | 125.0° |
| O6 | C6 | C5 | C4 | 82.5° | 115.0° |
| O6 | C6 | O71 | H15 | 0.0° | 0.0° |
| C2 | C1 | O1 | O5 | 126.3° | 120.0° |
| C2 | C1 | O1 | H1 | 111.5° | 120.0° |
| C2 | C1 | O5 | H1 | 113.7° | 120.0° |
| C2 | C1 | O5 | C5 | 58.7° | 61.1° |
| C2 | C1 | O1 | CM | 177.5° | 170.0° |
| C1 | C2 | C3 | N2 | 120.2° | 119.9° |
| C1 | C2 | C3 | H2 | 120.6° | 119.9° |
| C1 | C2 | N2 | H2 | 120.6° | 120.2° |
| C1 | C2 | N2 | HA | 59.7° | 95.0° |
| C1 | C2 | N2 | C7 | 120.3° | 85.0° |
| C1 | C2 | C3 | C4 | 60.4° | 56.9° |
| C1 | C2 | C3 | O3 | 178.6° | 176.8° |
| C1 | C2 | C3 | H3 | 58.5° | 62.9° |
| O1 | C1 | O5 | H1 | 113.2° | 120.0° |
| O1 | C1 | O5 | C5 | 74.4° | 58.8° |
| C1 | O1 | CM | HMC1 | 63.3° | 180.0° |
| C1 | O1 | CM | HMC2 | 56.6° | 60.0° |
| C1 | O1 | CM | HMC3 | 176.7° | 60.0° |
| O1 | C1 | C2 | C3 | 68.8° | 62.4° |
| O1 | C1 | C2 | N2 | 52.6° | 57.5° |
| O1 | C1 | C2 | H2 | 171.8° | 177.8° |
| C1 | O5 | C5 | C6 | 179.7° | 178.9° |
| C1 | O5 | C5 | H5 | 62.2° | 58.9° |
| O5 | C1 | O1 | CM | 51.2° | 70.0° |
| O5 | C1 | C2 | C3 | 57.7° | 57.6° |
| O5 | C1 | C2 | N2 | 179.1° | 177.5° |
| O5 | C1 | C2 | H2 | 61.7° | 62.3° |
| C1 | O5 | C5 | C4 | 58.4° | 61.1° |
| H1 | C1 | O5 | C5 | 172.4° | 178.8° |
| H1 | C1 | O1 | CM | 71.1° | 49.9° |
| H1 | C1 | C2 | C3 | 179.9° | 177.6° |
| H1 | C1 | C2 | N2 | 58.5° | 62.5° |
| H1 | C1 | C2 | H2 | 60.6° | 57.7° |
| C6 | C5 | O5 | H5 | 118.2° | 120.0° |
| C6 | C5 | O5 | C4 | 121.2° | 120.0° |
| C6 | C5 | H5 | C4 | 119.4° | 120.0° |
| C6 | C5 | C4 | C3 | 179.2° | 177.6° |
| C6 | C5 | C4 | O4 | 55.3° | 57.7° |
| C6 | C5 | C4 | H4 | 61.4° | 62.5° |
| C5 | C6 | O71 | H15 | 174.6° | 179.8° |
| O5 | C5 | H5 | C4 | 119.2° | 120.0° |
| O5 | C5 | C4 | C3 | 56.1° | 57.6° |
| O5 | C5 | C4 | O4 | 67.8° | 62.3° |
| O5 | C5 | C4 | H4 | 175.5° | 177.5° |
| O5 | C5 | C6 | O71 | 149.6° | 175.2° |
| H5 | C5 | C4 | C3 | 62.5° | 62.5° |
| H5 | C5 | C4 | O4 | 173.6° | 177.7° |
| H5 | C5 | C4 | H4 | 56.9° | 57.5° |
| H5 | C5 | C6 | O71 | 31.2° | 55.2° |
| O1 | CM | HMC1 | HMC2 | 120.0° | 120.0° |
| O1 | CM | HMC1 | HMC3 | 120.0° | 120.0° |
| O1 | CM | HMC2 | HMC3 | 120.0° | 120.0° |
| HMC1 | CM | HMC2 | HMC3 | 120.0° | 120.1° |
| C3 | C2 | N2 | H2 | 119.5° | 120.1° |
| C3 | C2 | N2 | HA | 60.2° | 24.7° |
| C3 | C2 | N2 | C7 | 119.8° | 155.3° |
| C2 | C3 | C4 | O3 | 119.6° | 119.9° |
| C2 | C3 | C4 | H3 | 120.4° | 119.8° |
| C2 | C3 | O3 | H3 | 120.4° | 120.2° |
| C2 | C3 | O3 | HB | 45.1° | 180.0° |
| C2 | C3 | C4 | C5 | 60.0° | 56.9° |
| C2 | C3 | C4 | O4 | 64.6° | 63.0° |
| C2 | C3 | C4 | H4 | 178.6° | 176.9° |
| C2 | N2 | HA | C7 | 180.0° | 180.0° |
| C2 | N2 | C7 | C8 | 177.1° | 180.0° |
| C2 | N2 | C7 | O7 | 2.1° | 0.0° |
| N2 | C2 | C3 | C4 | 179.4° | 176.9° |
| N2 | C2 | C3 | O3 | 58.4° | 63.2° |
| N2 | C2 | C3 | H3 | 61.7° | 57.1° |
| H2 | C2 | N2 | HA | 179.7° | 144.8° |
| H2 | C2 | N2 | C7 | 0.4° | 35.2° |
| H2 | C2 | C3 | C4 | 60.2° | 62.9° |
| H2 | C2 | C3 | O3 | 60.8° | 56.9° |
| H2 | C2 | C3 | H3 | 179.2° | 177.2° |
| HA | N2 | C7 | C8 | 2.8° | 0.0° |
| HA | N2 | C7 | O7 | 177.9° | 180.0° |
| C8 | C7 | N2 | O7 | 179.3° | 180.0° |
| C7 | C8 | H8C1 | H8C2 | 120.0° | 120.0° |
| C7 | C8 | H8C1 | H8C3 | 120.0° | 119.9° |
| C7 | C8 | H8C2 | H8C3 | 120.0° | 120.0° |
| N2 | C7 | C8 | H8C1 | 61.3° | 90.0° |
| N2 | C7 | C8 | H8C2 | 178.6° | 150.0° |
| N2 | C7 | C8 | H8C3 | 58.6° | 30.0° |
| O7 | C7 | C8 | H8C1 | 118.0° | 90.0° |
| O7 | C7 | C8 | H8C2 | 2.0° | 30.0° |
| O7 | C7 | C8 | H8C3 | 122.1° | 150.0° |
| H8C1 | C8 | H8C2 | H8C3 | 120.0° | 120.0° |
| C4 | C3 | O3 | H3 | 118.9° | 120.2° |
| C4 | C3 | O3 | HB | 165.8° | 60.4° |
| C3 | C4 | C5 | O4 | 123.9° | 119.9° |
| C3 | C4 | C5 | H4 | 119.3° | 119.9° |
| C3 | C4 | O4 | H4 | 119.1° | 120.1° |
| C3 | C4 | O4 | HC | 144.9° | 180.0° |
| O3 | C3 | C4 | C5 | 179.6° | 176.8° |
| O3 | C3 | C4 | O4 | 55.0° | 57.0° |
| O3 | C3 | C4 | H4 | 61.8° | 63.2° |
| H3 | C3 | O3 | HB | 75.3° | 59.7° |
| H3 | C3 | C4 | C5 | 60.4° | 62.9° |
| H3 | C3 | C4 | O4 | 175.0° | 177.2° |
| H3 | C3 | C4 | H4 | 58.2° | 57.0° |
| C5 | C4 | O4 | H4 | 118.3° | 120.2° |
| C5 | C4 | O4 | HC | 22.3° | 60.3° |
| C4 | C5 | C6 | O71 | 89.4° | 64.8° |
| H4 | C4 | O4 | HC | 96.0° | 59.9° |
