MX1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C7 | sing | 1.35Å | 1.25Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C7 | O3 | doub | 1.21Å | 1.26Å | |
| C7 | C4 | sing | 1.49Å | 1.46Å | |
| C4 | N1 | doub | 1.30Å | 1.26Å | |
| C4 | C5 | sing | 1.48Å | 1.47Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| C5 | C8 | doub | 1.33Å | 1.32Å | |
| C5 | C6 | sing | 1.52Å | 1.51Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å | |
| C8 | H82 | sing | 1.08Å | 1.08Å | |
| C6 | O2 | sing | 1.44Å | 1.43Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O2 | C3 | sing | 1.42Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | O5 | sing | 1.43Å | 1.44Å | |
| C2 | N2 | sing | 1.47Å | 1.47Å | |
| C1 | O32 | sing | 1.34Å | 1.25Å | |
| C1 | O31 | doub | 1.21Å | 1.25Å | |
| O32 | H32 | sing | 0.97Å | 0.95Å | |
| O5 | C9 | sing | 1.43Å | 1.45Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| N2 | C10 | sing | 1.35Å | 1.34Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C10 | O6 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | C13 | sing | 1.51Å | 1.50Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | O8 | sing | 1.34Å | 1.25Å | |
| C12 | O7 | doub | 1.21Å | 1.25Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | O9 | sing | 1.36Å | 1.36Å | |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O4 | HO4 | 109.5° | 117.0° |
| O4 | C7 | O3 | 122.3° | 120.0° |
| O4 | C7 | C4 | 119.5° | 120.0° |
| O3 | C7 | C4 | 118.1° | 120.0° |
| C7 | C4 | N1 | 117.2° | 120.3° |
| C7 | C4 | C5 | 124.0° | 120.3° |
| N1 | C4 | C5 | 118.8° | 119.4° |
| C4 | N1 | C3 | 123.3° | 123.0° |
| C4 | C5 | C8 | 121.1° | 121.7° |
| C4 | C5 | C6 | 119.4° | 116.6° |
| N1 | C3 | O2 | 112.8° | 111.8° |
| N1 | C3 | C2 | 110.2° | 109.0° |
| N1 | C3 | H3 | 108.8° | 109.0° |
| C8 | C5 | C6 | 119.5° | 121.7° |
| C5 | C8 | H81 | 120.0° | 120.0° |
| C5 | C8 | H82 | 120.0° | 120.0° |
| C5 | C6 | O2 | 107.2° | 106.6° |
| C5 | C6 | H61 | 110.3° | 110.0° |
| C5 | C6 | H62 | 110.2° | 110.1° |
| H81 | C8 | H82 | 120.0° | 120.0° |
| O2 | C6 | H61 | 110.3° | 110.0° |
| O2 | C6 | H62 | 110.3° | 110.1° |
| C6 | O2 | C3 | 114.2° | 113.7° |
| H61 | C6 | H62 | 108.7° | 110.1° |
| O2 | C3 | C2 | 115.2° | 108.9° |
| O2 | C3 | H3 | 103.1° | 109.1° |
| C2 | C3 | H3 | 106.1° | 109.0° |
| C3 | C2 | C1 | 113.4° | 109.5° |
| C3 | C2 | O5 | 103.7° | 109.5° |
| C3 | C2 | N2 | 112.4° | 109.5° |
| C1 | C2 | O5 | 108.5° | 109.5° |
| C1 | C2 | N2 | 107.3° | 109.5° |
| C2 | C1 | O32 | 121.0° | 120.0° |
| C2 | C1 | O31 | 118.2° | 120.0° |
| O5 | C2 | N2 | 111.5° | 109.4° |
| C2 | O5 | C9 | 121.8° | 114.0° |
| C2 | N2 | C10 | 125.5° | 120.0° |
| C2 | N2 | HN2 | 117.3° | 120.0° |
| O32 | C1 | O31 | 120.8° | 120.0° |
| C1 | O32 | H32 | 109.5° | 116.9° |
| O5 | C9 | H91 | 109.5° | 109.5° |
| O5 | C9 | H92 | 109.5° | 109.5° |
| O5 | C9 | H93 | 109.5° | 109.4° |
| H91 | C9 | H92 | 109.4° | 109.5° |
| H91 | C9 | H93 | 109.5° | 109.5° |
| H92 | C9 | H93 | 109.5° | 109.5° |
| C10 | N2 | HN2 | 117.3° | 120.0° |
| N2 | C10 | O6 | 123.1° | 120.0° |
| N2 | C10 | C11 | 117.3° | 120.0° |
| O6 | C10 | C11 | 119.6° | 120.0° |
| C10 | C11 | C12 | 116.6° | 109.5° |
| C10 | C11 | C13 | 111.7° | 109.4° |
| C10 | C11 | H11 | 102.0° | 109.5° |
| C12 | C11 | C13 | 107.2° | 109.5° |
| C12 | C11 | H11 | 107.0° | 109.5° |
| C11 | C12 | O8 | 121.4° | 120.0° |
| C11 | C12 | O7 | 116.4° | 120.0° |
| C13 | C11 | H11 | 112.3° | 109.4° |
| C11 | C13 | C14 | 121.3° | 120.0° |
| C11 | C13 | C18 | 119.9° | 119.9° |
| O8 | C12 | O7 | 122.1° | 120.0° |
| C12 | O8 | HO8 | 109.5° | 117.0° |
| C14 | C13 | C18 | 118.8° | 120.1° |
| C13 | C14 | C15 | 120.7° | 120.0° |
| C13 | C14 | H14 | 119.6° | 120.0° |
| C13 | C18 | C17 | 120.8° | 120.0° |
| C13 | C18 | H18 | 119.6° | 120.0° |
| C15 | C14 | H14 | 119.7° | 120.0° |
| C14 | C15 | C16 | 119.8° | 119.9° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| C18 | C17 | C16 | 119.6° | 120.0° |
| C18 | C17 | H17 | 120.2° | 120.1° |
| C16 | C17 | H17 | 120.2° | 120.0° |
| C17 | C16 | O9 | 120.8° | 120.1° |
| C17 | C16 | C15 | 120.3° | 119.9° |
| O9 | C16 | C15 | 119.0° | 120.1° |
| C16 | O9 | HO9 | 109.5° | 114.0° |
| C16 | C15 | H15 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C7 | O3 | C4 | 178.7° | 180.0° |
| O4 | C7 | C4 | N1 | 177.0° | 6.2° |
| O4 | C7 | C4 | C5 | 4.9° | 173.5° |
| HO4 | O4 | C7 | O3 | 0.0° | 0.0° |
| HO4 | O4 | C7 | C4 | 178.7° | 180.0° |
| O3 | C7 | C4 | N1 | 4.3° | 173.8° |
| O3 | C7 | C4 | C5 | 173.8° | 6.5° |
| C7 | C4 | N1 | C5 | 178.2° | 179.7° |
| C7 | C4 | N1 | C3 | 175.5° | 179.4° |
| C7 | C4 | C5 | C8 | 12.7° | 10.0° |
| C7 | C4 | C5 | C6 | 168.4° | 170.0° |
| N1 | C4 | C5 | C8 | 165.4° | 169.7° |
| N1 | C4 | C5 | C6 | 13.5° | 10.3° |
| C4 | N1 | C3 | O2 | 23.8° | 21.4° |
| C4 | N1 | C3 | C2 | 106.5° | 141.9° |
| C4 | N1 | C3 | H3 | 137.6° | 99.3° |
| C5 | C4 | N1 | C3 | 6.2° | 0.9° |
| C4 | C5 | C8 | C6 | 178.8° | 180.0° |
| C4 | C5 | C8 | H81 | 178.8° | 4.1° |
| C4 | C5 | C8 | H82 | 1.2° | 175.9° |
| C4 | C5 | C6 | O2 | 36.8° | 38.4° |
| C4 | C5 | C6 | H61 | 83.2° | 157.6° |
| C4 | C5 | C6 | H62 | 156.8° | 80.9° |
| N1 | C3 | O2 | C6 | 50.1° | 53.8° |
| N1 | C3 | O2 | C2 | 127.7° | 120.6° |
| N1 | C3 | O2 | H3 | 117.2° | 120.6° |
| N1 | C3 | C2 | H3 | 117.7° | 118.8° |
| N1 | C3 | C2 | C1 | 30.0° | 176.3° |
| N1 | C3 | C2 | O5 | 87.5° | 63.6° |
| N1 | C3 | C2 | N2 | 152.0° | 56.3° |
| C5 | C8 | H81 | H82 | 180.0° | 179.9° |
| C8 | C5 | C6 | O2 | 142.1° | 141.6° |
| C8 | C5 | C6 | H61 | 97.9° | 22.4° |
| C8 | C5 | C6 | H62 | 22.1° | 99.0° |
| C6 | C5 | C8 | H81 | 0.0° | 175.8° |
| C6 | C5 | C8 | H82 | 180.0° | 4.1° |
| C5 | C6 | O2 | H61 | 120.0° | 119.2° |
| C5 | C6 | O2 | H62 | 120.0° | 119.3° |
| C5 | C6 | H61 | H62 | 120.9° | 121.4° |
| C5 | C6 | O2 | C3 | 54.6° | 61.0° |
| O2 | C6 | H61 | H62 | 120.9° | 121.4° |
| C6 | O2 | C3 | C2 | 77.7° | 174.3° |
| C6 | O2 | C3 | H3 | 167.3° | 66.9° |
| H61 | C6 | O2 | C3 | 65.4° | 179.8° |
| H62 | C6 | O2 | C3 | 174.6° | 58.4° |
| O2 | C3 | C2 | H3 | 113.3° | 118.9° |
| O2 | C3 | C2 | C1 | 99.0° | 61.4° |
| O2 | C3 | C2 | O5 | 143.5° | 58.6° |
| O2 | C3 | C2 | N2 | 22.9° | 178.6° |
| C3 | C2 | C1 | O5 | 114.6° | 120.1° |
| C3 | C2 | C1 | N2 | 124.8° | 120.0° |
| C3 | C2 | O5 | N2 | 121.2° | 120.0° |
| C3 | C2 | C1 | O32 | 91.1° | 64.9° |
| C3 | C2 | C1 | O31 | 89.7° | 115.0° |
| C3 | C2 | O5 | C9 | 175.8° | 173.7° |
| C3 | C2 | N2 | C10 | 57.9° | 60.0° |
| C3 | C2 | N2 | HN2 | 122.1° | 120.0° |
| H3 | C3 | C2 | C1 | 147.6° | 57.5° |
| H3 | C3 | C2 | O5 | 30.2° | 177.5° |
| H3 | C3 | C2 | N2 | 90.4° | 62.5° |
| C1 | C2 | O5 | N2 | 118.0° | 120.0° |
| C2 | C1 | O32 | O31 | 179.1° | 180.0° |
| C2 | C1 | O32 | H32 | 179.1° | 180.0° |
| C1 | C2 | O5 | C9 | 63.4° | 66.3° |
| C1 | C2 | N2 | C10 | 176.7° | 60.0° |
| C1 | C2 | N2 | HN2 | 3.3° | 120.0° |
| O5 | C2 | C1 | O32 | 23.5° | 175.0° |
| O5 | C2 | C1 | O31 | 155.7° | 5.0° |
| C2 | O5 | C9 | H91 | 180.0° | 55.1° |
| C2 | O5 | C9 | H92 | 60.0° | 64.9° |
| C2 | O5 | C9 | H93 | 60.0° | 175.1° |
| O5 | C2 | N2 | C10 | 58.0° | 180.0° |
| O5 | C2 | N2 | HN2 | 122.0° | 0.0° |
| N2 | C2 | C1 | O32 | 144.1° | 55.0° |
| N2 | C2 | C1 | O31 | 35.1° | 125.0° |
| N2 | C2 | O5 | C9 | 54.6° | 53.7° |
| C2 | N2 | C10 | HN2 | 180.0° | 179.9° |
| C2 | N2 | C10 | O6 | 0.3° | 0.0° |
| C2 | N2 | C10 | C11 | 179.1° | 180.0° |
| O31 | C1 | O32 | H32 | 0.0° | 0.0° |
| O5 | C9 | H91 | H92 | 120.0° | 120.0° |
| O5 | C9 | H91 | H93 | 120.0° | 119.9° |
| O5 | C9 | H92 | H93 | 120.0° | 120.0° |
| H91 | C9 | H92 | H93 | 120.0° | 120.0° |
| N2 | C10 | O6 | C11 | 178.8° | 180.0° |
| N2 | C10 | C11 | C12 | 33.5° | 60.0° |
| N2 | C10 | C11 | C13 | 90.2° | 180.0° |
| N2 | C10 | C11 | H11 | 149.6° | 60.0° |
| HN2 | N2 | C10 | O6 | 179.7° | 180.0° |
| HN2 | N2 | C10 | C11 | 0.9° | 0.0° |
| O6 | C10 | C11 | C12 | 147.7° | 120.0° |
| O6 | C10 | C11 | C13 | 88.7° | 0.0° |
| O6 | C10 | C11 | H11 | 31.5° | 120.0° |
| C10 | C11 | C12 | C13 | 125.9° | 120.0° |
| C10 | C11 | C12 | H11 | 113.4° | 120.0° |
| C10 | C11 | C13 | H11 | 113.9° | 120.0° |
| C10 | C11 | C12 | O8 | 36.9° | 180.0° |
| C10 | C11 | C12 | O7 | 145.2° | 0.0° |
| C10 | C11 | C13 | C14 | 65.9° | 120.0° |
| C10 | C11 | C13 | C18 | 115.3° | 59.7° |
| C12 | C11 | C13 | H11 | 117.3° | 120.0° |
| C11 | C12 | O8 | O7 | 177.7° | 180.0° |
| C11 | C12 | O8 | HO8 | 177.7° | 180.0° |
| C12 | C11 | C13 | C14 | 62.9° | 120.0° |
| C12 | C11 | C13 | C18 | 115.9° | 60.3° |
| C13 | C11 | C12 | O8 | 89.0° | 60.0° |
| C13 | C11 | C12 | O7 | 88.9° | 120.0° |
| C11 | C13 | C14 | C18 | 178.8° | 179.7° |
| C11 | C13 | C14 | C15 | 179.9° | 180.0° |
| C11 | C13 | C14 | H14 | 0.1° | 0.1° |
| C11 | C13 | C18 | C17 | 179.8° | 180.0° |
| C11 | C13 | C18 | H18 | 0.2° | 0.0° |
| H11 | C11 | C12 | O8 | 150.3° | 60.0° |
| H11 | C11 | C12 | O7 | 31.9° | 120.0° |
| H11 | C11 | C13 | C14 | 179.9° | 0.0° |
| H11 | C11 | C13 | C18 | 1.3° | 179.7° |
| O7 | C12 | O8 | HO8 | 0.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C14 | C13 | C18 | C17 | 0.9° | 0.2° |
| C14 | C13 | C18 | H18 | 179.1° | 179.7° |
| C13 | C14 | C15 | C16 | 1.0° | 0.0° |
| C13 | C14 | C15 | H15 | 179.0° | 180.0° |
| C18 | C13 | C14 | C15 | 1.2° | 0.3° |
| C18 | C13 | C14 | H14 | 178.8° | 179.8° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 0.4° | 0.1° |
| C13 | C18 | C17 | H17 | 179.6° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.3° |
| C14 | C15 | C16 | O9 | 179.5° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| H14 | C14 | C15 | C16 | 179.0° | 179.9° |
| H14 | C14 | C15 | H15 | 1.0° | 0.1° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | O9 | 179.8° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.3° |
| H18 | C18 | C17 | C16 | 179.6° | 180.0° |
| H18 | C18 | C17 | H17 | 0.4° | 0.0° |
| C17 | C16 | O9 | C15 | 179.9° | 179.7° |
| C17 | C16 | O9 | HO9 | 180.0° | 90.1° |
| C17 | C16 | C15 | H15 | 179.6° | 179.7° |
| H17 | C17 | C16 | O9 | 0.2° | 0.0° |
| H17 | C17 | C16 | C15 | 179.9° | 179.7° |
| O9 | C16 | C15 | H15 | 0.5° | 0.0° |
| C15 | C16 | O9 | HO9 | 0.1° | 90.2° |
