93O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.36Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | O6 | sing | 1.43Å | 1.40Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| O2 | N1 | doub | 1.22Å | 1.41Å | |
| O3 | N1 | sing | 1.22Å | 1.38Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C19 | sing | 1.48Å | 1.37Å | |
| C19 | C18 | doub | 1.38Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.49Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| O6 | C25 | sing | 1.43Å | 1.39Å | |
| C10 | C9 | doub | 1.33Å | 1.39Å | |
| C24 | C25 | sing | 1.53Å | 1.49Å | |
| C24 | O5 | sing | 1.45Å | 1.42Å | |
| C18 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| O4 | C23 | doub | 1.22Å | 1.16Å | |
| C17 | C3 | sing | 1.48Å | 1.55Å | |
| O5 | C23 | sing | 1.35Å | 1.39Å | |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| C23 | C2 | sing | 1.47Å | 1.47Å | |
| C8 | O1 | sing | 1.45Å | 1.45Å | |
| C3 | C2 | doub | 1.41Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.47Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.50Å | Aromatic |
| O1 | C7 | sing | 1.35Å | 1.48Å | |
| C7 | C4 | sing | 1.48Å | 1.52Å | |
| C7 | O | doub | 1.21Å | 1.23Å | |
| C4 | C5 | doub | 1.39Å | 1.53Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.46Å | |
| C1 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C10 | H24 | sing | 1.08Å | 1.08Å | |
| C13 | H25 | sing | 1.08Å | 1.08Å | |
| C12 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 115.3° | 120.3° |
| C20 | C21 | C22 | 120.4° | 120.1° |
| C21 | C20 | H11 | 122.4° | 119.8° |
| C20 | C21 | H20 | 119.8° | 119.9° |
| C20 | C19 | N1 | 120.9° | 119.9° |
| C20 | C19 | C18 | 123.2° | 120.2° |
| C19 | C20 | H11 | 122.4° | 119.9° |
| C21 | C22 | C17 | 126.0° | 119.8° |
| C21 | C22 | H19 | 117.0° | 120.1° |
| C22 | C21 | H20 | 119.8° | 120.0° |
| C26 | O6 | C25 | 110.2° | 114.0° |
| O6 | C26 | H16 | 109.5° | 109.5° |
| O6 | C26 | H17 | 109.4° | 109.4° |
| O6 | C26 | H18 | 109.5° | 109.5° |
| C16 | C15 | C14 | 120.3° | 120.2° |
| C15 | C16 | C11 | 121.0° | 119.9° |
| C16 | C15 | H8 | 119.8° | 120.0° |
| C15 | C16 | H9 | 119.5° | 120.1° |
| C15 | C14 | C13 | 119.4° | 120.3° |
| C15 | C14 | H7 | 120.3° | 119.9° |
| C14 | C15 | H8 | 119.9° | 119.9° |
| C16 | C11 | C12 | 118.0° | 119.7° |
| C16 | C11 | C10 | 122.1° | 120.2° |
| C11 | C16 | H9 | 119.5° | 120.1° |
| O2 | N1 | O3 | 120.3° | 119.9° |
| O2 | N1 | C19 | 122.3° | 120.0° |
| O3 | N1 | C19 | 117.4° | 120.0° |
| C14 | C13 | C12 | 120.0° | 120.1° |
| C13 | C14 | H7 | 120.3° | 119.9° |
| C14 | C13 | H25 | 120.0° | 119.9° |
| N1 | C19 | C18 | 115.9° | 119.9° |
| C19 | C18 | C17 | 125.1° | 119.8° |
| C19 | C18 | H10 | 117.4° | 120.1° |
| C12 | C11 | C10 | 117.6° | 120.1° |
| C11 | C12 | C13 | 121.2° | 119.9° |
| C11 | C12 | H26 | 119.4° | 120.1° |
| C11 | C10 | C9 | 117.5° | 120.0° |
| C11 | C10 | H24 | 121.2° | 120.1° |
| C12 | C13 | H25 | 120.0° | 120.0° |
| C13 | C12 | H26 | 119.4° | 120.0° |
| C22 | C17 | C18 | 110.0° | 119.7° |
| C22 | C17 | C3 | 127.9° | 120.1° |
| C17 | C22 | H19 | 117.0° | 120.1° |
| O6 | C25 | C24 | 107.8° | 109.4° |
| O6 | C25 | H14 | 109.9° | 109.5° |
| O6 | C25 | H15 | 109.9° | 109.5° |
| C10 | C9 | C8 | 121.7° | 120.0° |
| C10 | C9 | H6 | 119.2° | 120.0° |
| C9 | C10 | H24 | 121.3° | 120.0° |
| C25 | C24 | O5 | 101.7° | 109.5° |
| C25 | C24 | H12 | 111.4° | 109.5° |
| C25 | C24 | H13 | 111.4° | 109.4° |
| C24 | C25 | H14 | 109.9° | 109.5° |
| C24 | C25 | H15 | 109.9° | 109.5° |
| C24 | O5 | C23 | 119.7° | 117.0° |
| O5 | C24 | H12 | 111.4° | 109.5° |
| O5 | C24 | H13 | 111.4° | 109.5° |
| C18 | C17 | C3 | 122.0° | 120.2° |
| C17 | C18 | H10 | 117.4° | 120.0° |
| O4 | C23 | O5 | 111.1° | 120.0° |
| O4 | C23 | C2 | 117.4° | 120.0° |
| C17 | C3 | C2 | 118.0° | 121.0° |
| C17 | C3 | C4 | 118.7° | 121.1° |
| O5 | C23 | C2 | 131.1° | 120.0° |
| C9 | C8 | O1 | 97.1° | 109.5° |
| C9 | C8 | H4 | 112.5° | 109.5° |
| C9 | C8 | H5 | 112.5° | 109.5° |
| C8 | C9 | H6 | 119.2° | 120.0° |
| C23 | C2 | C3 | 110.0° | 120.6° |
| C23 | C2 | C1 | 121.1° | 120.5° |
| C8 | O1 | C7 | 135.3° | 117.0° |
| O1 | C8 | H4 | 112.5° | 109.5° |
| O1 | C8 | H5 | 112.5° | 109.5° |
| C2 | C3 | C4 | 102.5° | 117.9° |
| C3 | C2 | C1 | 128.8° | 118.9° |
| C3 | C4 | C7 | 110.9° | 120.6° |
| C3 | C4 | C5 | 126.2° | 118.8° |
| C2 | C1 | C | 112.2° | 119.5° |
| C2 | C1 | N | 126.0° | 121.0° |
| O1 | C7 | C4 | 118.9° | 120.0° |
| O1 | C7 | O | 115.1° | 120.0° |
| C4 | C7 | O | 126.0° | 120.0° |
| C7 | C4 | C5 | 122.6° | 120.6° |
| C4 | C5 | N | 125.5° | 121.0° |
| C4 | C5 | C6 | 117.2° | 119.5° |
| C | C1 | N | 121.8° | 119.5° |
| C1 | C | H21 | 109.5° | 109.4° |
| C1 | C | H22 | 109.5° | 109.5° |
| C1 | C | H23 | 109.4° | 109.5° |
| C1 | N | C5 | 110.9° | 122.4° |
| N | C5 | C6 | 117.3° | 119.5° |
| C5 | C6 | H1 | 109.5° | 109.4° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| H1 | C6 | H2 | 109.5° | 109.4° |
| H1 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.4° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H12 | C24 | H13 | 109.5° | 109.4° |
| H14 | C25 | H15 | 109.5° | 109.5° |
| H16 | C26 | H17 | 109.5° | 109.4° |
| H16 | C26 | H18 | 109.5° | 109.5° |
| H17 | C26 | H18 | 109.5° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
| H21 | C | H23 | 109.5° | 109.5° |
| H22 | C | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H11 | 180.0° | 179.6° |
| C20 | C21 | C22 | H20 | 180.0° | 179.8° |
| C21 | C20 | C19 | N1 | 179.6° | 180.0° |
| C21 | C20 | C19 | C18 | 1.3° | 0.0° |
| C20 | C21 | C22 | C17 | 2.2° | 0.6° |
| C20 | C21 | C22 | H19 | 177.8° | 179.7° |
| C19 | C20 | C21 | C22 | 0.2° | 0.3° |
| C20 | C19 | N1 | O2 | 95.0° | 0.0° |
| C20 | C19 | N1 | O3 | 82.7° | 180.0° |
| C20 | C19 | N1 | C18 | 179.2° | 180.0° |
| C20 | C19 | C18 | C17 | 1.0° | 0.0° |
| C20 | C19 | C18 | H10 | 179.1° | 180.0° |
| C19 | C20 | C21 | H20 | 179.8° | 179.9° |
| C21 | C22 | C17 | H19 | 180.0° | 179.8° |
| C21 | C22 | C17 | C18 | 2.4° | 0.6° |
| C21 | C22 | C17 | C3 | 179.2° | 179.8° |
| C22 | C21 | C20 | H11 | 179.8° | 179.9° |
| C26 | O6 | C25 | C24 | 59.7° | 180.0° |
| C26 | O6 | C25 | H14 | 179.5° | 60.0° |
| C26 | O6 | C25 | H15 | 60.0° | 60.0° |
| O6 | C26 | H16 | H17 | 120.0° | 119.9° |
| O6 | C26 | H16 | H18 | 120.0° | 120.0° |
| O6 | C26 | H17 | H18 | 120.0° | 120.0° |
| C16 | C15 | C14 | H8 | 180.0° | 179.9° |
| C15 | C16 | C11 | H9 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.7° | 0.1° |
| C15 | C16 | C11 | C12 | 2.7° | 0.1° |
| C15 | C16 | C11 | C10 | 165.1° | 179.7° |
| C16 | C15 | C14 | H7 | 179.3° | 179.7° |
| C14 | C15 | C16 | C11 | 0.4° | 0.1° |
| C15 | C14 | C13 | H7 | 180.0° | 179.6° |
| C15 | C14 | C13 | C12 | 0.7° | 0.4° |
| C14 | C15 | C16 | H9 | 179.6° | 180.0° |
| C15 | C14 | C13 | H25 | 179.3° | 179.9° |
| C16 | C11 | C12 | C10 | 163.2° | 179.7° |
| C16 | C11 | C12 | C13 | 4.1° | 0.2° |
| C16 | C11 | C10 | C9 | 86.8° | 0.2° |
| C11 | C16 | C15 | H8 | 179.6° | 180.0° |
| C16 | C11 | C10 | H24 | 93.3° | 179.7° |
| C16 | C11 | C12 | H26 | 175.9° | 179.8° |
| O2 | N1 | O3 | C19 | 177.7° | 180.0° |
| O2 | N1 | C19 | C18 | 85.8° | 180.0° |
| O3 | N1 | C19 | C18 | 96.5° | 0.0° |
| C14 | C13 | C12 | C11 | 3.1° | 0.5° |
| C14 | C13 | C12 | H25 | 180.0° | 179.5° |
| C13 | C14 | C15 | H8 | 179.3° | 179.7° |
| C14 | C13 | C12 | H26 | 176.9° | 179.5° |
| N1 | C19 | C18 | C17 | 179.8° | 180.0° |
| N1 | C19 | C18 | H10 | 0.1° | 0.0° |
| N1 | C19 | C20 | H11 | 0.5° | 0.3° |
| C19 | C18 | C17 | C22 | 0.8° | 0.3° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C19 | C18 | C17 | C3 | 177.8° | 180.0° |
| C18 | C19 | C20 | H11 | 178.7° | 179.7° |
| C11 | C12 | C13 | H26 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 75.7° | 180.0° |
| C12 | C11 | C16 | H9 | 177.2° | 179.9° |
| C12 | C11 | C10 | H24 | 104.3° | 0.0° |
| C11 | C12 | C13 | H25 | 176.9° | 180.0° |
| C10 | C11 | C12 | C13 | 167.3° | 180.0° |
| C11 | C10 | C9 | H24 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 175.1° | 180.0° |
| C11 | C10 | C9 | H6 | 4.9° | 0.1° |
| C10 | C11 | C16 | H9 | 14.9° | 0.2° |
| C10 | C11 | C12 | H26 | 12.8° | 0.1° |
| C12 | C13 | C14 | H7 | 179.4° | 180.0° |
| C22 | C17 | C18 | C3 | 177.0° | 179.7° |
| C22 | C17 | C3 | C2 | 28.5° | 65.4° |
| C22 | C17 | C3 | C4 | 153.4° | 114.7° |
| C22 | C17 | C18 | H10 | 179.2° | 179.7° |
| C17 | C22 | C21 | H20 | 177.8° | 179.7° |
| O6 | C25 | C24 | H14 | 119.7° | 120.0° |
| O6 | C25 | C24 | H15 | 119.7° | 120.0° |
| O6 | C25 | C24 | O5 | 134.2° | 65.0° |
| O6 | C25 | C24 | H12 | 107.0° | 55.0° |
| O6 | C25 | C24 | H13 | 15.5° | 175.0° |
| O6 | C25 | H14 | H15 | 120.8° | 120.0° |
| C25 | O6 | C26 | H16 | 180.0° | 60.0° |
| C25 | O6 | C26 | H17 | 60.0° | 59.9° |
| C25 | O6 | C26 | H18 | 60.0° | 180.0° |
| C10 | C9 | C8 | H6 | 180.0° | 179.9° |
| C10 | C9 | C8 | O1 | 103.9° | 135.0° |
| C10 | C9 | C8 | H4 | 138.2° | 105.0° |
| C10 | C9 | C8 | H5 | 14.0° | 14.9° |
| C25 | C24 | O5 | H12 | 118.7° | 120.1° |
| C25 | C24 | O5 | H13 | 118.7° | 120.0° |
| C25 | C24 | O5 | C23 | 78.6° | 180.0° |
| C25 | C24 | H12 | H13 | 123.6° | 120.0° |
| C24 | C25 | H14 | H15 | 120.7° | 120.1° |
| C24 | O5 | C23 | O4 | 5.1° | 0.0° |
| C24 | O5 | C23 | C2 | 166.7° | 180.0° |
| O5 | C24 | H12 | H13 | 123.6° | 120.0° |
| O5 | C24 | C25 | H14 | 14.5° | 175.0° |
| O5 | C24 | C25 | H15 | 106.0° | 54.9° |
| C18 | C17 | C3 | C2 | 155.0° | 115.0° |
| C18 | C17 | C3 | C4 | 30.2° | 64.9° |
| C18 | C17 | C22 | H19 | 177.6° | 179.7° |
| O4 | C23 | O5 | C2 | 171.8° | 180.0° |
| O4 | C23 | C2 | C3 | 100.3° | 90.1° |
| O4 | C23 | C2 | C1 | 77.3° | 90.0° |
| C17 | C3 | C2 | C23 | 44.2° | 0.1° |
| C17 | C3 | C2 | C4 | 132.5° | 179.9° |
| C17 | C3 | C2 | C1 | 133.1° | 180.0° |
| C17 | C3 | C4 | C7 | 51.4° | 0.1° |
| C17 | C3 | C4 | C5 | 134.2° | 180.0° |
| C3 | C17 | C18 | H10 | 2.1° | 0.1° |
| C3 | C17 | C22 | H19 | 0.8° | 0.0° |
| O5 | C23 | C2 | C3 | 71.1° | 89.9° |
| O5 | C23 | C2 | C1 | 111.4° | 90.0° |
| C23 | O5 | C24 | H12 | 40.1° | 59.9° |
| C23 | O5 | C24 | H13 | 162.7° | 60.0° |
| C9 | C8 | O1 | H4 | 117.9° | 120.0° |
| C9 | C8 | O1 | H5 | 117.9° | 120.1° |
| C9 | C8 | O1 | C7 | 161.5° | 180.0° |
| C9 | C8 | H4 | H5 | 125.8° | 120.0° |
| C8 | C9 | C10 | H24 | 4.9° | 0.1° |
| C23 | C2 | C3 | C1 | 177.3° | 179.9° |
| C23 | C2 | C3 | C4 | 176.7° | 180.0° |
| C23 | C2 | C1 | C | 2.0° | 0.3° |
| C23 | C2 | C1 | N | 177.4° | 179.9° |
| C8 | O1 | C7 | C4 | 8.1° | 180.0° |
| C8 | O1 | C7 | O | 170.8° | 0.1° |
| O1 | C8 | H4 | H5 | 125.8° | 120.0° |
| O1 | C8 | C9 | H6 | 76.1° | 44.9° |
| C2 | C3 | C4 | C7 | 176.5° | 180.0° |
| C2 | C3 | C4 | C5 | 2.1° | 0.1° |
| C3 | C2 | C1 | C | 179.0° | 179.8° |
| C3 | C2 | C1 | N | 0.4° | 0.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.1° |
| C3 | C4 | C7 | O1 | 32.8° | 90.0° |
| C3 | C4 | C7 | C5 | 174.6° | 179.9° |
| C3 | C4 | C7 | O | 146.0° | 90.1° |
| C3 | C4 | C5 | N | 3.2° | 0.1° |
| C3 | C4 | C5 | C6 | 178.9° | 180.0° |
| C2 | C1 | C | N | 179.5° | 179.8° |
| C2 | C1 | N | C5 | 0.2° | 0.1° |
| C2 | C1 | C | H21 | 179.5° | 89.8° |
| C2 | C1 | C | H22 | 60.5° | 30.2° |
| C2 | C1 | C | H23 | 59.4° | 150.2° |
| O1 | C7 | C4 | O | 178.8° | 180.0° |
| O1 | C7 | C4 | C5 | 141.8° | 89.9° |
| C7 | O1 | C8 | H4 | 80.6° | 60.0° |
| C7 | O1 | C8 | H5 | 43.6° | 59.9° |
| C7 | C4 | C5 | N | 176.9° | 180.0° |
| C7 | C4 | C5 | C6 | 5.2° | 0.1° |
| O | C7 | C4 | C5 | 39.4° | 90.0° |
| C4 | C5 | N | C1 | 1.8° | 0.0° |
| C4 | C5 | N | C6 | 177.9° | 180.0° |
| C4 | C5 | C6 | H1 | 178.1° | 90.0° |
| C4 | C5 | C6 | H2 | 58.0° | 150.1° |
| C4 | C5 | C6 | H3 | 61.9° | 30.0° |
| C | C1 | N | C5 | 179.6° | 179.8° |
| C1 | C | H21 | H22 | 120.0° | 120.0° |
| C1 | C | H21 | H23 | 120.0° | 120.0° |
| C1 | C | H22 | H23 | 119.9° | 120.0° |
| C1 | N | C5 | C6 | 179.7° | 180.0° |
| N | C1 | C | H21 | 0.0° | 90.0° |
| N | C1 | C | H22 | 120.0° | 150.0° |
| N | C1 | C | H23 | 120.0° | 30.0° |
| N | C5 | C6 | H1 | 0.0° | 90.0° |
| N | C5 | C6 | H2 | 120.0° | 30.0° |
| N | C5 | C6 | H3 | 120.0° | 150.0° |
| C5 | C6 | H1 | H2 | 120.0° | 120.0° |
| C5 | C6 | H1 | H3 | 120.0° | 120.0° |
| C5 | C6 | H2 | H3 | 120.0° | 120.0° |
| H1 | C6 | H2 | H3 | 120.0° | 120.0° |
| H4 | C8 | C9 | H6 | 41.8° | 75.1° |
| H5 | C8 | C9 | H6 | 166.0° | 165.0° |
| H6 | C9 | C10 | H24 | 175.1° | 180.0° |
| H7 | C14 | C15 | H8 | 0.7° | 0.1° |
| H7 | C14 | C13 | H25 | 0.6° | 0.4° |
| H8 | C15 | C16 | H9 | 0.4° | 0.1° |
| H11 | C20 | C21 | H20 | 0.2° | 0.3° |
| H12 | C24 | C25 | H14 | 133.2° | 64.9° |
| H12 | C24 | C25 | H15 | 12.7° | 175.0° |
| H13 | C24 | C25 | H14 | 104.2° | 55.0° |
| H13 | C24 | C25 | H15 | 135.2° | 65.0° |
| H16 | C26 | H17 | H18 | 120.0° | 120.0° |
| H19 | C22 | C21 | H20 | 2.2° | 0.1° |
| H21 | C | H22 | H23 | 120.0° | 120.0° |
| H25 | C13 | C12 | H26 | 3.1° | 0.0° |
