550
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | doub | 1.21Å | 1.23Å | |
| O2 | N1 | sing | 1.42Å | 1.42Å | |
| O3 | C4 | sing | 1.34Å | 1.34Å | |
| O3 | C7 | sing | 1.45Å | 1.43Å | |
| O4 | C4 | doub | 1.21Å | 1.24Å | |
| O5 | C11 | sing | 1.36Å | 1.38Å | |
| O5 | C14 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C4 | sing | 1.51Å | 1.54Å | |
| C2 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C8 | sing | 1.51Å | 1.52Å | |
| C6 | N1 | sing | 1.35Å | 1.33Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.37Å | 1.42Å | Aromatic |
| C15 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C17 | C24 | sing | 1.51Å | 1.52Å | |
| N2 | C19 | sing | 1.34Å | 1.36Å | Aromatic |
| C18 | C19 | doub | 1.42Å | 1.43Å | Aromatic |
| C18 | C23 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.36Å | 1.41Å | Aromatic |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | C1 | 121.9° | 120.0° |
| O1 | C6 | N1 | 121.0° | 120.0° |
| O2 | N1 | C6 | 109.4° | 120.1° |
| N1 | O2 | HO2 | 109.5° | 114.0° |
| O2 | N1 | HN1 | 125.3° | 120.0° |
| C4 | O3 | C7 | 118.0° | 117.0° |
| O3 | C4 | O4 | 127.0° | 120.0° |
| O3 | C4 | C2 | 112.7° | 120.0° |
| O3 | C7 | H7 | 109.5° | 109.5° |
| O3 | C7 | H7A | 109.5° | 109.4° |
| O3 | C7 | H7B | 109.5° | 109.4° |
| O4 | C4 | C2 | 120.3° | 120.0° |
| C11 | O5 | C14 | 121.2° | 117.0° |
| O5 | C11 | C10 | 117.6° | 120.0° |
| O5 | C11 | C12 | 122.6° | 120.1° |
| O5 | C14 | C15 | 115.0° | 109.5° |
| O5 | C14 | H14 | 107.7° | 109.5° |
| O5 | C14 | H14A | 106.4° | 109.5° |
| C2 | C1 | C3 | 58.8° | 60.0° |
| C2 | C1 | C6 | 113.9° | 117.5° |
| C1 | C2 | C3 | 60.6° | 60.0° |
| C1 | C2 | C4 | 113.0° | 117.5° |
| C1 | C2 | C5 | 124.7° | 117.5° |
| C2 | C1 | H1 | 138.2° | 117.4° |
| C3 | C1 | C6 | 119.9° | 117.5° |
| C1 | C3 | C2 | 60.6° | 60.0° |
| C3 | C1 | H1 | 133.1° | 117.5° |
| C1 | C3 | H3 | 130.5° | 117.5° |
| C1 | C3 | H3A | 135.7° | 117.5° |
| C1 | C6 | N1 | 116.7° | 120.0° |
| C6 | C1 | H1 | 93.7° | 115.6° |
| C3 | C2 | C4 | 115.9° | 117.5° |
| C3 | C2 | C5 | 119.1° | 117.5° |
| C2 | C3 | H3 | 130.5° | 117.4° |
| C2 | C3 | H3A | 135.7° | 117.5° |
| C4 | C2 | C5 | 113.7° | 115.6° |
| C2 | C5 | C8 | 112.7° | 109.5° |
| C2 | C5 | H5 | 108.4° | 109.5° |
| C2 | C5 | H5A | 107.7° | 109.5° |
| C5 | C8 | C9 | 119.9° | 120.0° |
| C5 | C8 | C13 | 118.8° | 120.0° |
| C8 | C5 | H5 | 108.4° | 109.4° |
| C8 | C5 | H5A | 107.7° | 109.5° |
| C6 | N1 | HN1 | 125.3° | 119.9° |
| C9 | C8 | C13 | 121.3° | 120.1° |
| C8 | C9 | C10 | 119.0° | 120.1° |
| C8 | C9 | H9 | 120.5° | 119.9° |
| C8 | C13 | C12 | 119.6° | 120.1° |
| C8 | C13 | H13 | 120.2° | 120.0° |
| C9 | C10 | C11 | 120.2° | 119.9° |
| C10 | C9 | H9 | 120.5° | 120.0° |
| C9 | C10 | H10 | 119.9° | 120.1° |
| C10 | C11 | C12 | 119.7° | 119.9° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | H13 | 120.2° | 120.0° |
| C14 | C15 | C16 | 117.8° | 120.9° |
| C14 | C15 | C18 | 124.2° | 121.0° |
| C15 | C14 | H14 | 107.6° | 109.5° |
| C15 | C14 | H14A | 106.4° | 109.5° |
| C16 | C15 | C18 | 118.1° | 118.1° |
| C15 | C16 | C17 | 119.9° | 119.9° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C15 | C18 | C19 | 117.8° | 119.1° |
| C15 | C18 | C23 | 121.3° | 121.3° |
| C16 | C17 | N2 | 123.1° | 121.8° |
| C16 | C17 | C24 | 118.8° | 119.1° |
| C17 | C16 | H16 | 120.1° | 120.1° |
| N2 | C17 | C24 | 118.1° | 119.1° |
| C17 | N2 | C19 | 118.1° | 121.3° |
| C17 | C24 | H24 | 109.5° | 109.5° |
| C17 | C24 | H24A | 109.4° | 109.5° |
| C17 | C24 | H24B | 109.4° | 109.5° |
| N2 | C19 | C18 | 122.9° | 119.8° |
| N2 | C19 | C20 | 118.9° | 121.1° |
| C19 | C18 | C23 | 120.9° | 119.6° |
| C18 | C19 | C20 | 118.2° | 119.1° |
| C18 | C23 | C22 | 118.9° | 119.6° |
| C18 | C23 | H23 | 120.5° | 120.3° |
| C19 | C20 | C21 | 121.8° | 119.8° |
| C19 | C20 | H20 | 119.1° | 120.2° |
| C20 | C21 | C22 | 119.5° | 121.0° |
| C21 | C20 | H20 | 119.1° | 120.1° |
| C20 | C21 | H21 | 120.3° | 119.5° |
| C21 | C22 | C23 | 120.6° | 120.9° |
| C22 | C21 | H21 | 120.2° | 119.5° |
| C21 | C22 | H22 | 119.7° | 119.6° |
| C23 | C22 | H22 | 119.7° | 119.5° |
| C22 | C23 | H23 | 120.5° | 120.1° |
| H3 | C3 | H3A | 75.2° | 115.6° |
| H5 | C5 | H5A | 112.0° | 109.5° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| H14 | C14 | H14A | 113.9° | 109.4° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.4° |
| H24A | C24 | H24B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | N1 | O2 | 5.2° | 0.0° |
| O1 | C6 | C1 | C2 | 46.7° | 0.0° |
| O1 | C6 | C1 | C3 | 19.7° | 68.6° |
| O1 | C6 | C1 | N1 | 174.2° | 180.0° |
| O1 | C6 | C1 | H1 | 165.5° | 145.7° |
| O1 | C6 | N1 | HN1 | 174.8° | 180.0° |
| O2 | N1 | C6 | C1 | 179.4° | 180.0° |
| O2 | N1 | C6 | HN1 | 180.0° | 180.0° |
| O3 | C4 | O4 | C2 | 178.6° | 179.9° |
| O3 | C4 | C2 | C1 | 178.0° | 180.0° |
| O3 | C4 | C2 | C3 | 110.8° | 111.4° |
| O3 | C4 | C2 | C5 | 32.5° | 34.3° |
| C4 | O3 | C7 | H7 | 109.8° | 60.0° |
| C4 | O3 | C7 | H7A | 10.2° | 60.0° |
| C4 | O3 | C7 | H7B | 130.2° | 180.0° |
| C7 | O3 | C4 | O4 | 0.4° | 0.0° |
| C7 | O3 | C4 | C2 | 179.1° | 180.0° |
| O3 | C7 | H7 | H7A | 120.0° | 120.0° |
| O3 | C7 | H7 | H7B | 120.0° | 120.0° |
| O3 | C7 | H7A | H7B | 120.0° | 119.9° |
| O4 | C4 | C2 | C1 | 0.7° | 0.0° |
| O4 | C4 | C2 | C3 | 68.0° | 68.7° |
| O4 | C4 | C2 | C5 | 148.7° | 145.7° |
| O5 | C11 | C10 | C9 | 177.9° | 180.0° |
| O5 | C11 | C10 | C12 | 180.0° | 179.9° |
| O5 | C11 | C12 | C13 | 180.0° | 179.8° |
| C11 | O5 | C14 | C15 | 78.9° | 180.0° |
| O5 | C11 | C10 | H10 | 2.1° | 0.1° |
| O5 | C11 | C12 | H12 | 0.0° | 0.0° |
| C11 | O5 | C14 | H14 | 41.1° | 60.0° |
| C11 | O5 | C14 | H14A | 163.6° | 60.0° |
| C14 | O5 | C11 | C10 | 11.4° | 180.0° |
| C14 | O5 | C11 | C12 | 168.5° | 0.0° |
| O5 | C14 | C15 | H14 | 120.0° | 120.0° |
| O5 | C14 | C15 | H14A | 117.5° | 120.0° |
| O5 | C14 | C15 | C16 | 142.3° | 0.0° |
| O5 | C14 | C15 | C18 | 39.7° | 179.7° |
| O5 | C14 | H14 | H14A | 117.7° | 120.0° |
| C2 | C1 | C3 | C6 | 101.4° | 107.5° |
| C2 | C1 | C3 | H1 | 128.8° | 107.4° |
| C2 | C1 | C6 | H1 | 147.7° | 145.7° |
| C1 | C2 | C3 | C4 | 103.0° | 107.5° |
| C1 | C2 | C3 | C5 | 115.7° | 107.5° |
| C1 | C2 | C4 | C5 | 149.4° | 145.7° |
| C1 | C2 | C5 | C8 | 88.2° | 180.0° |
| C2 | C1 | C6 | N1 | 127.4° | 180.0° |
| C2 | C1 | C3 | H3 | 120.0° | 107.4° |
| C2 | C1 | C3 | H3A | 126.7° | 107.5° |
| C1 | C2 | C5 | H5 | 151.8° | 60.0° |
| C1 | C2 | C5 | H5A | 30.4° | 60.0° |
| C3 | C1 | C6 | H1 | 145.8° | 145.7° |
| C3 | C1 | C6 | N1 | 166.1° | 111.4° |
| C1 | C3 | H3 | H3A | 138.4° | 145.8° |
| C6 | C1 | C2 | C4 | 140.6° | 145.0° |
| C6 | C1 | C2 | C5 | 4.9° | 0.0° |
| C6 | C1 | C3 | H3 | 138.6° | 145.0° |
| C6 | C1 | C3 | H3A | 25.3° | 0.0° |
| C1 | C6 | N1 | HN1 | 0.6° | 0.1° |
| C3 | C2 | C4 | C5 | 143.3° | 145.7° |
| C3 | C2 | C5 | C8 | 160.8° | 111.4° |
| C2 | C3 | H3 | H3A | 138.4° | 145.7° |
| C3 | C2 | C5 | H5 | 79.2° | 8.6° |
| C3 | C2 | C5 | H5A | 42.2° | 128.6° |
| C4 | C2 | C5 | C8 | 57.1° | 34.3° |
| C4 | C2 | C1 | H1 | 13.6° | 0.0° |
| C4 | C2 | C3 | H3 | 17.0° | 0.1° |
| C4 | C2 | C3 | H3A | 130.3° | 144.9° |
| C4 | C2 | C5 | H5 | 62.9° | 154.3° |
| C4 | C2 | C5 | H5A | 175.7° | 85.7° |
| C2 | C5 | C8 | H5 | 120.0° | 120.0° |
| C2 | C5 | C8 | H5A | 118.6° | 120.0° |
| C2 | C5 | C8 | C9 | 165.0° | 90.0° |
| C2 | C5 | C8 | C13 | 15.7° | 90.3° |
| C5 | C2 | C1 | H1 | 131.9° | 145.0° |
| C5 | C2 | C3 | H3 | 124.3° | 145.0° |
| C5 | C2 | C3 | H3A | 11.0° | 0.0° |
| C2 | C5 | H5 | H5A | 118.7° | 120.1° |
| C5 | C8 | C9 | C13 | 179.3° | 179.8° |
| C5 | C8 | C9 | C10 | 178.0° | 180.0° |
| C5 | C8 | C13 | C12 | 179.9° | 179.7° |
| C8 | C5 | H5 | H5A | 118.7° | 120.0° |
| C5 | C8 | C9 | H9 | 2.0° | 0.0° |
| C5 | C8 | C13 | H13 | 0.1° | 0.1° |
| C6 | N1 | O2 | HO2 | 54.2° | 179.9° |
| N1 | C6 | C1 | H1 | 20.3° | 34.3° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 3.4° | 0.0° |
| C9 | C8 | C13 | C12 | 0.6° | 0.5° |
| C9 | C8 | C5 | H5 | 45.0° | 30.0° |
| C9 | C8 | C5 | H5A | 76.4° | 150.0° |
| C8 | C9 | C10 | H10 | 176.6° | 180.0° |
| C9 | C8 | C13 | H13 | 179.4° | 179.7° |
| C13 | C8 | C9 | C10 | 2.7° | 0.3° |
| C8 | C13 | C12 | C11 | 0.8° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.8° |
| C13 | C8 | C5 | H5 | 135.7° | 149.8° |
| C13 | C8 | C5 | H5A | 102.9° | 29.8° |
| C13 | C8 | C9 | H9 | 177.3° | 179.8° |
| C8 | C13 | C12 | H12 | 179.2° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 2.1° | 0.1° |
| C10 | C11 | C12 | C13 | 0.0° | 0.3° |
| C11 | C10 | C9 | H9 | 176.6° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C12 | C11 | C10 | H10 | 177.9° | 180.0° |
| C11 | C12 | C13 | H13 | 179.2° | 179.7° |
| C14 | C15 | C16 | C18 | 178.1° | 179.7° |
| C14 | C15 | C16 | C17 | 178.5° | 180.0° |
| C14 | C15 | C18 | C19 | 178.1° | 179.7° |
| C14 | C15 | C18 | C23 | 0.8° | 0.0° |
| C15 | C14 | H14 | H14A | 117.7° | 120.0° |
| C14 | C15 | C16 | H16 | 1.5° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | N2 | 0.6° | 0.0° |
| C15 | C16 | C17 | C24 | 179.6° | 180.0° |
| C16 | C15 | C18 | C19 | 0.1° | 0.6° |
| C16 | C15 | C18 | C23 | 178.8° | 179.7° |
| C16 | C15 | C14 | H14 | 22.3° | 120.0° |
| C16 | C15 | C14 | H14A | 100.2° | 120.0° |
| C18 | C15 | C16 | C17 | 0.4° | 0.3° |
| C15 | C18 | C19 | N2 | 1.2° | 0.6° |
| C15 | C18 | C19 | C23 | 178.9° | 179.7° |
| C15 | C18 | C19 | C20 | 179.7° | 179.7° |
| C15 | C18 | C23 | C22 | 179.9° | 179.1° |
| C18 | C15 | C14 | H14 | 159.7° | 59.7° |
| C18 | C15 | C14 | H14A | 77.8° | 60.3° |
| C18 | C15 | C16 | H16 | 179.6° | 179.7° |
| C15 | C18 | C23 | H23 | 0.0° | 0.0° |
| C16 | C17 | N2 | C24 | 179.8° | 180.0° |
| C16 | C17 | N2 | C19 | 1.9° | 0.1° |
| C16 | C17 | C24 | H24 | 79.5° | 90.0° |
| C16 | C17 | C24 | H24A | 40.5° | 150.0° |
| C16 | C17 | C24 | H24B | 160.5° | 30.0° |
| C17 | N2 | C19 | C18 | 2.2° | 0.4° |
| C17 | N2 | C19 | C20 | 178.7° | 180.0° |
| N2 | C17 | C16 | H16 | 179.4° | 180.0° |
| N2 | C17 | C24 | H24 | 100.3° | 90.0° |
| N2 | C17 | C24 | H24A | 139.7° | 30.0° |
| N2 | C17 | C24 | H24B | 19.6° | 150.0° |
| C24 | C17 | N2 | C19 | 178.3° | 179.9° |
| C24 | C17 | C16 | H16 | 0.4° | 0.0° |
| C17 | C24 | H24 | H24A | 120.0° | 120.0° |
| C17 | C24 | H24 | H24B | 120.0° | 120.0° |
| C17 | C24 | H24A | H24B | 120.0° | 120.0° |
| N2 | C19 | C18 | C20 | 179.1° | 179.6° |
| N2 | C19 | C18 | C23 | 179.9° | 179.7° |
| N2 | C19 | C20 | C21 | 179.2° | 180.0° |
| N2 | C19 | C20 | H20 | 0.8° | 0.1° |
| C18 | C19 | C20 | C21 | 0.0° | 0.4° |
| C19 | C18 | C23 | C22 | 1.2° | 0.6° |
| C18 | C19 | C20 | H20 | 180.0° | 179.7° |
| C19 | C18 | C23 | H23 | 178.8° | 179.7° |
| C23 | C18 | C19 | C20 | 0.8° | 0.0° |
| C18 | C23 | C22 | C21 | 0.9° | 0.9° |
| C18 | C23 | C22 | H23 | 180.0° | 179.1° |
| C18 | C23 | C22 | H22 | 179.1° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.3° | 0.1° |
| C19 | C20 | C21 | H21 | 179.7° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.6° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.4° |
| C22 | C21 | C20 | H20 | 179.7° | 180.0° |
| C21 | C22 | C23 | H23 | 179.2° | 179.9° |
| C23 | C22 | C21 | H21 | 179.8° | 179.4° |
| HO2 | O2 | N1 | HN1 | 125.8° | 0.0° |
| H1 | C1 | C3 | H3 | 8.8° | 0.0° |
| H1 | C1 | C3 | H3A | 104.5° | 145.1° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 3.4° | 0.1° |
| H12 | C12 | C13 | H13 | 0.8° | 0.1° |
| H20 | C20 | C21 | H21 | 0.2° | 0.1° |
| H21 | C21 | C22 | H22 | 0.2° | 0.0° |
| H22 | C22 | C23 | H23 | 0.8° | 0.6° |
| H24 | C24 | H24A | H24B | 120.0° | 119.9° |
