97O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O24 | sing | 1.36Å | 1.43Å | |
| C2 | C3 | doub | 1.39Å | 1.06Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.19Å | Aromatic |
| O24 | C25 | sing | 1.43Å | 1.41Å | |
| C3 | O26 | sing | 1.36Å | 1.41Å | |
| C3 | C4 | sing | 1.39Å | 1.18Å | Aromatic |
| O26 | C27 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | doub | 1.39Å | 1.48Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.37Å | |
| C5 | C6 | sing | 1.40Å | 1.56Å | Aromatic |
| C10 | C11 | doub | 1.37Å | 1.44Å | Aromatic |
| C10 | C9 | sing | 1.42Å | 1.58Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.55Å | |
| C11 | N12 | sing | 1.37Å | 1.41Å | Aromatic |
| C14 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | O20 | sing | 1.36Å | 1.42Å | |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| O20 | C21 | sing | 1.43Å | 1.39Å | |
| C16 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.34Å | Aromatic |
| N13 | C9 | doub | 1.29Å | 1.31Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.58Å | |
| C7 | C6 | sing | 1.50Å | 1.38Å | |
| C6 | C1 | doub | 1.39Å | 1.54Å | Aromatic |
| C1 | O22 | sing | 1.36Å | 1.44Å | |
| O22 | C23 | sing | 1.43Å | 1.44Å | |
| C25 | H1 | sing | 1.09Å | 1.10Å | |
| C25 | H2 | sing | 1.09Å | 1.10Å | |
| C25 | H3 | sing | 1.09Å | 1.10Å | |
| C27 | H4 | sing | 1.09Å | 1.10Å | |
| C27 | H5 | sing | 1.09Å | 1.10Å | |
| C27 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| N12 | H15 | sing | 0.97Å | 1.00Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.70Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C2 | C3 | 117.2° | 119.8° |
| O24 | C2 | C1 | 116.8° | 119.7° |
| C2 | O24 | C25 | 120.2° | 117.0° |
| C3 | C2 | C1 | 126.0° | 120.4° |
| C2 | C3 | O26 | 118.8° | 120.1° |
| C2 | C3 | C4 | 128.8° | 119.7° |
| C2 | C1 | C6 | 124.3° | 120.2° |
| C2 | C1 | O22 | 118.3° | 119.9° |
| O24 | C25 | H1 | 109.5° | 109.4° |
| O24 | C25 | H2 | 109.5° | 109.5° |
| O24 | C25 | H3 | 109.5° | 109.5° |
| O26 | C3 | C4 | 112.4° | 120.2° |
| C3 | O26 | C27 | 112.2° | 117.0° |
| C3 | C4 | C5 | 124.8° | 119.8° |
| C3 | C4 | H7 | 117.6° | 120.1° |
| O26 | C27 | H4 | 109.5° | 109.5° |
| O26 | C27 | H5 | 109.5° | 109.5° |
| O26 | C27 | H6 | 109.5° | 109.5° |
| C4 | C5 | C10 | 135.6° | 122.0° |
| C4 | C5 | C6 | 109.3° | 120.9° |
| C5 | C4 | H7 | 117.6° | 120.1° |
| C10 | C5 | C6 | 115.0° | 117.1° |
| C5 | C10 | C11 | 146.5° | 132.1° |
| C5 | C10 | C9 | 116.8° | 120.2° |
| C5 | C6 | C7 | 130.0° | 121.2° |
| C5 | C6 | C1 | 106.8° | 119.0° |
| C11 | C10 | C9 | 96.6° | 107.7° |
| C10 | C11 | C14 | 125.5° | 126.6° |
| C10 | C11 | N12 | 111.7° | 106.7° |
| C10 | C9 | N13 | 112.4° | 108.3° |
| C10 | C9 | C8 | 115.8° | 121.1° |
| C14 | C11 | N12 | 122.8° | 126.7° |
| C11 | C14 | C19 | 118.7° | 120.1° |
| C11 | C14 | C15 | 121.3° | 120.1° |
| C11 | N12 | N13 | 110.4° | 108.2° |
| C11 | N12 | H15 | 124.8° | 125.9° |
| C19 | C14 | C15 | 119.9° | 119.8° |
| C14 | C19 | C18 | 120.5° | 119.9° |
| C14 | C19 | H8 | 119.7° | 120.0° |
| C14 | C15 | C16 | 119.7° | 119.9° |
| C14 | C15 | H14 | 120.1° | 120.1° |
| C19 | C18 | C17 | 120.1° | 120.1° |
| C18 | C19 | H8 | 119.7° | 120.0° |
| C19 | C18 | H9 | 119.9° | 119.9° |
| C18 | C17 | O20 | 118.7° | 119.9° |
| C18 | C17 | C16 | 119.5° | 120.2° |
| C17 | C18 | H9 | 119.9° | 120.0° |
| O20 | C17 | C16 | 121.8° | 119.9° |
| C17 | O20 | C21 | 116.2° | 117.0° |
| C17 | C16 | C15 | 120.2° | 120.1° |
| C17 | C16 | H13 | 119.9° | 119.9° |
| O20 | C21 | H10 | 109.5° | 109.5° |
| O20 | C21 | H11 | 109.5° | 109.5° |
| O20 | C21 | H12 | 109.4° | 109.5° |
| C15 | C16 | H13 | 119.9° | 120.0° |
| C16 | C15 | H14 | 120.2° | 120.0° |
| N12 | N13 | C9 | 108.9° | 109.0° |
| N13 | N12 | H15 | 124.8° | 125.9° |
| N13 | C9 | C8 | 131.8° | 130.6° |
| C8 | C7 | C6 | 103.0° | 113.1° |
| C7 | C8 | H17 | 110.0° | 109.4° |
| C7 | C8 | H18 | 110.0° | 109.5° |
| C8 | C7 | H20 | 111.1° | 108.8° |
| C8 | C7 | H21 | 111.1° | 108.7° |
| C7 | C8 | C9 | 107.2° | 109.6° |
| C7 | C6 | C1 | 123.2° | 119.8° |
| C6 | C7 | H20 | 111.1° | 108.8° |
| C6 | C7 | H21 | 111.1° | 108.8° |
| C6 | C1 | O22 | 117.4° | 119.9° |
| C1 | O22 | C23 | 118.8° | 117.0° |
| O22 | C23 | H22 | 109.5° | 109.4° |
| O22 | C23 | H23 | 109.5° | 109.4° |
| O22 | C23 | H24 | 109.5° | 109.5° |
| H1 | C25 | H2 | 109.5° | 109.4° |
| H1 | C25 | H3 | 109.5° | 109.5° |
| H2 | C25 | H3 | 109.5° | 109.5° |
| H4 | C27 | H5 | 109.5° | 109.5° |
| H4 | C27 | H6 | 109.4° | 109.4° |
| H5 | C27 | H6 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H10 | C21 | H12 | 109.4° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.4° |
| H17 | C8 | H18 | 109.5° | 109.4° |
| H17 | C8 | C9 | 110.0° | 109.4° |
| H18 | C8 | C9 | 110.0° | 109.5° |
| H20 | C7 | H21 | 109.5° | 108.6° |
| H22 | C23 | H23 | 109.5° | 109.5° |
| H22 | C23 | H24 | 109.4° | 109.5° |
| H23 | C23 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C2 | C3 | C1 | 177.0° | 179.7° |
| O24 | C2 | C3 | O26 | 2.2° | 0.5° |
| O24 | C2 | C3 | C4 | 178.8° | 179.5° |
| O24 | C2 | C1 | C6 | 178.5° | 179.9° |
| O24 | C2 | C1 | O22 | 1.5° | 0.2° |
| C2 | O24 | C25 | H1 | 180.0° | 55.0° |
| C2 | O24 | C25 | H2 | 60.0° | 64.9° |
| C2 | O24 | C25 | H3 | 60.0° | 175.1° |
| C3 | C2 | O24 | C25 | 93.1° | 94.9° |
| C2 | C3 | O26 | C4 | 179.2° | 179.9° |
| C2 | C3 | O26 | C27 | 135.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.3° |
| C3 | C2 | C1 | C6 | 1.5° | 0.4° |
| C3 | C2 | C1 | O22 | 178.5° | 179.9° |
| C2 | C3 | C4 | H7 | 179.5° | 179.7° |
| C1 | C2 | O24 | C25 | 89.6° | 84.9° |
| C1 | C2 | C3 | O26 | 179.3° | 179.2° |
| C1 | C2 | C3 | C4 | 1.7° | 0.7° |
| C2 | C1 | C6 | C5 | 0.2° | 0.3° |
| C2 | C1 | C6 | C7 | 178.6° | 178.7° |
| C2 | C1 | C6 | O22 | 180.0° | 179.7° |
| C2 | C1 | O22 | C23 | 103.0° | 84.9° |
| O24 | C25 | H1 | H2 | 120.0° | 119.9° |
| O24 | C25 | H1 | H3 | 120.0° | 120.0° |
| O24 | C25 | H2 | H3 | 120.0° | 120.0° |
| O26 | C3 | C4 | C5 | 179.5° | 179.6° |
| C3 | O26 | C27 | H4 | 180.0° | 60.0° |
| C3 | O26 | C27 | H5 | 60.0° | 60.0° |
| C3 | O26 | C27 | H6 | 60.0° | 180.0° |
| O26 | C3 | C4 | H7 | 0.4° | 0.4° |
| C4 | C3 | O26 | C27 | 45.1° | 0.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | C10 | 177.6° | 178.7° |
| C3 | C4 | C5 | C6 | 0.8° | 0.4° |
| O26 | C27 | H4 | H5 | 120.1° | 120.1° |
| O26 | C27 | H4 | H6 | 120.0° | 120.0° |
| O26 | C27 | H5 | H6 | 120.0° | 120.0° |
| C4 | C5 | C10 | C6 | 176.7° | 179.1° |
| C4 | C5 | C10 | C11 | 23.2° | 17.0° |
| C4 | C5 | C10 | C9 | 151.1° | 163.0° |
| C4 | C5 | C6 | C7 | 177.6° | 178.3° |
| C4 | C5 | C6 | C1 | 0.7° | 0.7° |
| C5 | C10 | C11 | C9 | 174.9° | 180.0° |
| C5 | C10 | C11 | C14 | 4.0° | 0.0° |
| C5 | C10 | C11 | N12 | 175.7° | 180.0° |
| C5 | C10 | C9 | N13 | 177.9° | 180.0° |
| C10 | C5 | C6 | C7 | 0.0° | 2.7° |
| C10 | C5 | C6 | C1 | 178.2° | 178.4° |
| C10 | C5 | C4 | H7 | 2.5° | 1.3° |
| C5 | C10 | C9 | C8 | 3.8° | 0.0° |
| C6 | C5 | C10 | C11 | 160.2° | 164.0° |
| C6 | C5 | C10 | C9 | 25.5° | 16.1° |
| C5 | C6 | C7 | C8 | 45.5° | 35.6° |
| C5 | C6 | C7 | C1 | 178.0° | 179.0° |
| C5 | C6 | C1 | O22 | 179.8° | 179.4° |
| C6 | C5 | C4 | H7 | 179.3° | 179.6° |
| C5 | C6 | C7 | H20 | 164.4° | 156.5° |
| C5 | C6 | C7 | H21 | 73.5° | 85.4° |
| C10 | C11 | C14 | N12 | 179.7° | 180.0° |
| C10 | C11 | C14 | C19 | 153.7° | 49.2° |
| C10 | C11 | C14 | C15 | 25.7° | 131.2° |
| C10 | C11 | N12 | N13 | 0.5° | 0.0° |
| C11 | C10 | C9 | N13 | 1.0° | 0.0° |
| C10 | C11 | N12 | H15 | 179.5° | 180.0° |
| C11 | C10 | C9 | C8 | 179.4° | 180.0° |
| C9 | C10 | C11 | C14 | 178.9° | 180.0° |
| C9 | C10 | C11 | N12 | 0.8° | 0.0° |
| C10 | C9 | N13 | N12 | 0.8° | 0.1° |
| C10 | C9 | N13 | C8 | 178.0° | 180.0° |
| C10 | C9 | C8 | C7 | 41.0° | 31.7° |
| C10 | C9 | C8 | H17 | 160.7° | 88.3° |
| C10 | C9 | C8 | H18 | 78.6° | 151.7° |
| C11 | C14 | C19 | C15 | 179.4° | 179.6° |
| C11 | C14 | C19 | C18 | 179.2° | 179.9° |
| C11 | C14 | C15 | C16 | 179.5° | 179.7° |
| C14 | C11 | N12 | N13 | 179.3° | 180.0° |
| C11 | C14 | C19 | H8 | 0.8° | 0.1° |
| C11 | C14 | C15 | H14 | 0.5° | 0.1° |
| C14 | C11 | N12 | H15 | 0.7° | 0.1° |
| N12 | C11 | C14 | C19 | 26.1° | 130.9° |
| N12 | C11 | C14 | C15 | 154.5° | 48.8° |
| C11 | N12 | N13 | H15 | 180.0° | 180.0° |
| C11 | N12 | N13 | C9 | 0.2° | 0.1° |
| C14 | C19 | C18 | H8 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 0.7° | 0.0° |
| C19 | C14 | C15 | C16 | 0.1° | 0.6° |
| C14 | C19 | C18 | H9 | 179.3° | 180.0° |
| C19 | C14 | C15 | H14 | 179.9° | 179.8° |
| C15 | C14 | C19 | C18 | 0.2° | 0.3° |
| C14 | C15 | C16 | C17 | 0.1° | 0.6° |
| C14 | C15 | C16 | H14 | 180.0° | 179.6° |
| C15 | C14 | C19 | H8 | 179.7° | 179.7° |
| C14 | C15 | C16 | H13 | 179.9° | 179.6° |
| C19 | C18 | C17 | H9 | 180.0° | 180.0° |
| C19 | C18 | C17 | O20 | 179.8° | 180.0° |
| C19 | C18 | C17 | C16 | 0.9° | 0.0° |
| C18 | C17 | O20 | C16 | 179.2° | 180.0° |
| C18 | C17 | O20 | C21 | 163.5° | 180.0° |
| C18 | C17 | C16 | C15 | 0.6° | 0.3° |
| C17 | C18 | C19 | H8 | 179.2° | 180.0° |
| C18 | C17 | C16 | H13 | 179.4° | 179.9° |
| O20 | C17 | C16 | C15 | 179.8° | 179.7° |
| O20 | C17 | C18 | H9 | 0.1° | 0.0° |
| C17 | O20 | C21 | H10 | 180.0° | 60.0° |
| C17 | O20 | C21 | H11 | 60.0° | 60.0° |
| C17 | O20 | C21 | H12 | 60.0° | 180.0° |
| O20 | C17 | C16 | H13 | 0.2° | 0.1° |
| C16 | C17 | O20 | C21 | 17.3° | 0.0° |
| C17 | C16 | C15 | H13 | 180.0° | 179.8° |
| C16 | C17 | C18 | H9 | 179.1° | 180.0° |
| C17 | C16 | C15 | H14 | 179.9° | 179.8° |
| O20 | C21 | H10 | H11 | 120.0° | 120.0° |
| O20 | C21 | H10 | H12 | 120.0° | 120.0° |
| O20 | C21 | H11 | H12 | 120.0° | 120.0° |
| N12 | N13 | C9 | C8 | 178.9° | 180.0° |
| N13 | C9 | C8 | C7 | 137.0° | 148.3° |
| C9 | N13 | N12 | H15 | 179.8° | 180.0° |
| N13 | C9 | C8 | H17 | 17.3° | 91.7° |
| N13 | C9 | C8 | H18 | 103.4° | 28.2° |
| C8 | C7 | C6 | H20 | 118.9° | 121.0° |
| C8 | C7 | C6 | H21 | 118.9° | 120.9° |
| C8 | C7 | C6 | C1 | 132.6° | 145.5° |
| C7 | C8 | H17 | H18 | 121.0° | 120.0° |
| C7 | C8 | H17 | C9 | 117.9° | 120.1° |
| C7 | C8 | H18 | C9 | 117.9° | 120.1° |
| C8 | C7 | H20 | H21 | 123.0° | 118.2° |
| C7 | C6 | C1 | O22 | 1.4° | 1.6° |
| C6 | C7 | C8 | H17 | 178.5° | 72.6° |
| C6 | C7 | C8 | H18 | 60.8° | 167.5° |
| C6 | C7 | H20 | H21 | 123.1° | 118.2° |
| C6 | C7 | C8 | C9 | 58.9° | 47.4° |
| C6 | C1 | O22 | C23 | 77.0° | 94.8° |
| C1 | C6 | C7 | H20 | 13.6° | 24.5° |
| C1 | C6 | C7 | H21 | 108.5° | 93.6° |
| C1 | O22 | C23 | H22 | 180.0° | 175.0° |
| C1 | O22 | C23 | H23 | 60.0° | 55.0° |
| C1 | O22 | C23 | H24 | 60.0° | 65.0° |
| O22 | C23 | H22 | H23 | 120.0° | 119.9° |
| O22 | C23 | H22 | H24 | 120.0° | 120.0° |
| O22 | C23 | H23 | H24 | 120.0° | 120.0° |
| H1 | C25 | H2 | H3 | 120.0° | 120.1° |
| H4 | C27 | H5 | H6 | 119.9° | 120.0° |
| H8 | C19 | C18 | H9 | 0.7° | 0.0° |
| H10 | C21 | H11 | H12 | 120.0° | 120.0° |
| H13 | C16 | C15 | H14 | 0.1° | 0.0° |
| H17 | C8 | H18 | C9 | 121.0° | 119.9° |
| H17 | C8 | C7 | H20 | 62.6° | 48.4° |
| H17 | C8 | C7 | H21 | 59.5° | 166.5° |
| H18 | C8 | C7 | H20 | 58.2° | 71.5° |
| H18 | C8 | C7 | H21 | 179.7° | 46.6° |
| H20 | C7 | C8 | C9 | 177.8° | 168.4° |
| H21 | C7 | C8 | C9 | 60.1° | 73.5° |
| H22 | C23 | H23 | H24 | 120.0° | 120.1° |
