MMS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C7 | sing | 1.36Å | 1.32Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C1 | O1 | doub | 1.21Å | 1.27Å | |
| C1 | O2 | sing | 1.34Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | HN11 | sing | 1.01Å | 1.00Å | |
| N1 | HN12 | sing | 1.01Å | 1.00Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | HC2 | sing | 1.09Å | 1.10Å | |
| C3 | N2 | sing | 1.46Å | 1.54Å | |
| C3 | HC31 | sing | 1.09Å | 1.10Å | |
| C3 | HC32 | sing | 1.09Å | 1.10Å | |
| N2 | C8 | sing | 1.36Å | 1.41Å | Aromatic |
| N2 | C4 | sing | 1.35Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.35Å | 1.45Å | Aromatic |
| C8 | HC8 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.35Å | 1.39Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | sing | 1.42Å | 1.49Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.58Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.08Å | |
| C6 | O3 | doub | 1.22Å | 1.18Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O4 | HO4 | 109.5° | 106.8° |
| O4 | C7 | C8 | 132.7° | 120.4° |
| O4 | C7 | C6 | 101.1° | 120.4° |
| O1 | C1 | O2 | 100.0° | 120.0° |
| O1 | C1 | C2 | 143.5° | 120.0° |
| O2 | C1 | C2 | 112.0° | 120.0° |
| C1 | O2 | HO2 | 109.5° | 120.0° |
| C1 | C2 | N1 | 131.8° | 109.5° |
| C1 | C2 | C3 | 117.2° | 109.5° |
| C1 | C2 | HC2 | 68.8° | 109.5° |
| C2 | N1 | HN11 | 109.5° | 106.7° |
| C2 | N1 | HN12 | 109.5° | 106.7° |
| N1 | C2 | C3 | 108.4° | 109.5° |
| N1 | C2 | HC2 | 92.8° | 109.4° |
| HN11 | N1 | HN12 | 109.5° | 106.6° |
| C3 | C2 | HC2 | 131.1° | 109.5° |
| C2 | C3 | N2 | 120.7° | 109.5° |
| C2 | C3 | HC31 | 103.2° | 109.5° |
| C2 | C3 | HC32 | 105.9° | 109.5° |
| N2 | C3 | HC31 | 103.3° | 109.5° |
| N2 | C3 | HC32 | 105.9° | 109.5° |
| C3 | N2 | C8 | 112.4° | 119.3° |
| C3 | N2 | C4 | 107.4° | 119.3° |
| HC31 | C3 | HC32 | 118.8° | 109.5° |
| C8 | N2 | C4 | 127.8° | 121.4° |
| N2 | C8 | C7 | 102.8° | 120.6° |
| N2 | C8 | HC8 | 128.6° | 119.7° |
| N2 | C4 | C5 | 121.3° | 120.8° |
| N2 | C4 | HC4 | 119.3° | 119.6° |
| C7 | C8 | HC8 | 128.6° | 119.7° |
| C8 | C7 | C6 | 119.1° | 119.2° |
| C5 | C4 | HC4 | 119.4° | 119.5° |
| C4 | C5 | C6 | 109.0° | 119.3° |
| C4 | C5 | HC5 | 125.5° | 120.4° |
| C7 | C6 | C5 | 107.5° | 118.6° |
| C7 | C6 | O3 | 124.6° | 120.7° |
| C6 | C5 | HC5 | 125.5° | 120.3° |
| C5 | C6 | O3 | 113.6° | 120.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C7 | C8 | N2 | 175.2° | 179.7° |
| O4 | C7 | C8 | C6 | 144.4° | 179.8° |
| O4 | C7 | C8 | HC8 | 4.9° | 0.1° |
| O4 | C7 | C6 | C5 | 139.7° | 180.0° |
| O4 | C7 | C6 | O3 | 3.1° | 0.1° |
| HO4 | O4 | C7 | C8 | 29.5° | 179.8° |
| HO4 | O4 | C7 | C6 | 178.3° | 0.1° |
| O1 | C1 | O2 | C2 | 162.1° | 180.0° |
| O1 | C1 | O2 | HO2 | 0.0° | 0.0° |
| O1 | C1 | C2 | N1 | 91.0° | 20.0° |
| O1 | C1 | C2 | C3 | 109.3° | 100.0° |
| O1 | C1 | C2 | HC2 | 17.1° | 140.0° |
| O2 | C1 | C2 | N1 | 58.5° | 160.0° |
| O2 | C1 | C2 | C3 | 101.3° | 80.0° |
| O2 | C1 | C2 | HC2 | 132.4° | 40.0° |
| C2 | C1 | O2 | HO2 | 162.1° | 180.0° |
| C1 | C2 | N1 | C3 | 161.0° | 120.0° |
| C1 | C2 | N1 | HC2 | 63.8° | 120.0° |
| C1 | C2 | N1 | HN11 | 38.6° | 53.7° |
| C1 | C2 | N1 | HN12 | 81.4° | 60.0° |
| C1 | C2 | C3 | HC2 | 84.8° | 120.0° |
| C1 | C2 | C3 | N2 | 146.5° | 175.0° |
| C1 | C2 | C3 | HC31 | 32.1° | 55.0° |
| C1 | C2 | C3 | HC32 | 93.5° | 65.0° |
| C2 | N1 | HN11 | HN12 | 120.0° | 113.8° |
| N1 | C2 | C3 | HC2 | 111.0° | 119.9° |
| N1 | C2 | C3 | N2 | 49.3° | 54.9° |
| N1 | C2 | C3 | HC31 | 163.7° | 65.1° |
| N1 | C2 | C3 | HC32 | 70.7° | 174.9° |
| HN11 | N1 | C2 | C3 | 122.4° | 173.8° |
| HN11 | N1 | C2 | HC2 | 102.4° | 66.3° |
| HN12 | N1 | C2 | C3 | 117.5° | 60.0° |
| HN12 | N1 | C2 | HC2 | 17.6° | 180.0° |
| C2 | C3 | N2 | HC31 | 114.4° | 120.0° |
| C2 | C3 | N2 | HC32 | 120.0° | 120.0° |
| C2 | C3 | HC31 | HC32 | 116.7° | 120.0° |
| C2 | C3 | N2 | C8 | 84.5° | 90.3° |
| C2 | C3 | N2 | C4 | 130.0° | 90.0° |
| HC2 | C2 | C3 | N2 | 61.7° | 65.0° |
| HC2 | C2 | C3 | HC31 | 52.7° | 175.0° |
| HC2 | C2 | C3 | HC32 | 178.3° | 55.0° |
| N2 | C3 | HC31 | HC32 | 116.8° | 120.0° |
| C3 | N2 | C8 | C4 | 136.9° | 179.8° |
| C3 | N2 | C8 | C7 | 147.3° | 179.7° |
| C3 | N2 | C8 | HC8 | 32.7° | 0.2° |
| C3 | N2 | C4 | C5 | 173.5° | 180.0° |
| C3 | N2 | C4 | HC4 | 6.5° | 0.0° |
| HC31 | C3 | N2 | C8 | 30.0° | 149.7° |
| HC31 | C3 | N2 | C4 | 115.5° | 30.1° |
| HC32 | C3 | N2 | C8 | 155.5° | 29.8° |
| HC32 | C3 | N2 | C4 | 10.0° | 150.0° |
| N2 | C8 | C7 | HC8 | 180.0° | 179.6° |
| C8 | N2 | C4 | C5 | 35.0° | 0.2° |
| C8 | N2 | C4 | HC4 | 145.0° | 179.7° |
| N2 | C8 | C7 | C6 | 40.4° | 0.5° |
| C4 | N2 | C8 | C7 | 10.4° | 0.5° |
| C4 | N2 | C8 | HC8 | 169.6° | 180.0° |
| N2 | C4 | C5 | HC4 | 180.0° | 180.0° |
| N2 | C4 | C5 | C6 | 5.7° | 0.0° |
| N2 | C4 | C5 | HC5 | 174.2° | 180.0° |
| C8 | C7 | C6 | C5 | 66.2° | 0.2° |
| C8 | C7 | C6 | O3 | 157.3° | 179.7° |
| HC8 | C8 | C7 | C6 | 139.5° | 180.0° |
| C4 | C5 | C6 | C7 | 36.3° | 0.0° |
| C4 | C5 | C6 | HC5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O3 | 178.1° | 180.0° |
| HC4 | C4 | C5 | C6 | 174.3° | 180.0° |
| HC4 | C4 | C5 | HC5 | 5.8° | 0.0° |
| C7 | C6 | C5 | O3 | 141.8° | 179.9° |
| C7 | C6 | C5 | HC5 | 143.8° | 180.0° |
| HC5 | C5 | C6 | O3 | 1.9° | 0.1° |
