9XI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C6 | sing | 1.34Å | 1.40Å | |
| O24 | C9 | doub | 1.22Å | 1.18Å | |
| C6 | C1 | sing | 1.50Å | 1.53Å | |
| C6 | C5 | doub | 1.37Å | 1.33Å | |
| C23 | C15 | sing | 1.51Å | 1.53Å | |
| C9 | C5 | sing | 1.47Å | 1.54Å | |
| C9 | C10 | sing | 1.48Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.47Å | 1.53Å | |
| C15 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
| O20 | C16 | doub | 1.22Å | 1.19Å | |
| C10 | C11 | sing | 1.40Å | 1.36Å | Aromatic |
| C4 | O8 | doub | 1.21Å | 1.18Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C16 | C14 | sing | 1.47Å | 1.39Å | |
| C16 | N18 | sing | 1.35Å | 1.35Å | |
| C14 | C13 | doub | 1.41Å | 1.37Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | N18 | sing | 1.40Å | 1.48Å | |
| C25 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| N18 | C19 | sing | 1.34Å | 1.37Å | |
| C13 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | N17 | sing | 1.38Å | 1.35Å | |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | N17 | sing | 1.34Å | 1.38Å | |
| C19 | O21 | doub | 1.22Å | 1.20Å | |
| N17 | C22 | sing | 1.46Å | 1.47Å | |
| C22 | H1 | sing | 1.09Å | 1.10Å | |
| C22 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å | |
| O7 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C6 | C1 | 119.9° | 118.7° |
| O7 | C6 | C5 | 119.9° | 118.8° |
| C6 | O7 | H20 | 109.5° | 117.0° |
| O24 | C9 | C5 | 120.0° | 120.0° |
| O24 | C9 | C10 | 120.0° | 119.9° |
| C1 | C6 | C5 | 120.0° | 122.5° |
| C6 | C1 | C2 | 110.2° | 111.1° |
| C6 | C1 | H6 | 109.3° | 109.2° |
| C6 | C1 | H7 | 109.3° | 109.1° |
| C6 | C5 | C9 | 119.9° | 120.0° |
| C6 | C5 | C4 | 120.0° | 120.1° |
| C23 | C15 | C10 | 115.0° | 120.4° |
| C23 | C15 | C14 | 124.3° | 120.4° |
| C15 | C23 | H14 | 109.5° | 109.5° |
| C15 | C23 | H15 | 109.5° | 109.4° |
| C15 | C23 | H16 | 109.4° | 109.5° |
| C5 | C9 | C10 | 120.1° | 120.0° |
| C9 | C5 | C4 | 119.8° | 120.0° |
| C9 | C10 | C15 | 121.6° | 120.0° |
| C9 | C10 | C11 | 118.0° | 119.9° |
| C1 | C2 | C3 | 110.1° | 109.3° |
| C2 | C1 | H6 | 109.3° | 109.2° |
| C2 | C1 | H7 | 109.3° | 109.1° |
| C1 | C2 | H8 | 109.3° | 109.5° |
| C1 | C2 | H9 | 109.3° | 109.5° |
| C5 | C4 | O8 | 119.9° | 121.1° |
| C5 | C4 | C3 | 120.1° | 117.7° |
| C10 | C15 | C14 | 120.7° | 119.3° |
| C15 | C10 | C11 | 120.4° | 120.1° |
| C15 | C14 | C16 | 123.1° | 121.7° |
| C15 | C14 | C13 | 118.6° | 120.1° |
| O20 | C16 | C14 | 120.1° | 120.9° |
| O20 | C16 | N18 | 118.8° | 120.9° |
| C10 | C11 | C12 | 119.0° | 120.6° |
| C10 | C11 | H12 | 120.5° | 119.7° |
| O8 | C4 | C3 | 119.9° | 121.2° |
| C4 | C3 | C2 | 110.2° | 107.5° |
| C4 | C3 | H10 | 109.3° | 109.8° |
| C4 | C3 | H11 | 109.3° | 109.9° |
| C3 | C2 | H8 | 109.3° | 109.5° |
| C3 | C2 | H9 | 109.3° | 109.5° |
| C2 | C3 | H10 | 109.3° | 109.8° |
| C2 | C3 | H11 | 109.3° | 109.8° |
| C14 | C16 | N18 | 121.1° | 118.2° |
| C16 | C14 | C13 | 118.3° | 118.3° |
| C16 | N18 | C25 | 120.9° | 119.4° |
| C16 | N18 | C19 | 119.8° | 121.2° |
| C14 | C13 | C12 | 118.5° | 119.9° |
| C14 | C13 | N17 | 121.0° | 118.7° |
| C26 | C27 | C28 | 120.0° | 120.1° |
| C27 | C26 | C25 | 120.0° | 120.0° |
| C27 | C26 | H4 | 120.0° | 120.1° |
| C26 | C27 | H17 | 120.0° | 120.0° |
| C27 | C28 | C29 | 120.0° | 120.1° |
| C27 | C28 | H5 | 120.0° | 119.9° |
| C28 | C27 | H17 | 120.0° | 120.0° |
| C11 | C12 | C13 | 122.7° | 120.1° |
| C12 | C11 | H12 | 120.5° | 119.7° |
| C11 | C12 | H13 | 118.6° | 119.9° |
| C26 | C25 | N18 | 120.0° | 120.1° |
| C26 | C25 | C30 | 120.0° | 119.8° |
| C25 | C26 | H4 | 120.0° | 119.9° |
| C28 | C29 | C30 | 120.0° | 120.0° |
| C29 | C28 | H5 | 120.0° | 119.9° |
| C28 | C29 | H18 | 120.0° | 119.9° |
| N18 | C25 | C30 | 120.0° | 120.1° |
| C25 | N18 | C19 | 119.3° | 119.3° |
| C25 | C30 | C29 | 120.0° | 120.0° |
| C25 | C30 | H19 | 120.0° | 120.0° |
| N18 | C19 | N17 | 120.3° | 122.9° |
| N18 | C19 | O21 | 119.6° | 118.6° |
| C12 | C13 | N17 | 120.5° | 121.4° |
| C13 | C12 | H13 | 118.6° | 120.0° |
| C13 | N17 | C19 | 119.6° | 120.7° |
| C13 | N17 | C22 | 121.8° | 119.7° |
| C30 | C29 | H18 | 120.0° | 120.0° |
| C29 | C30 | H19 | 120.0° | 120.0° |
| N17 | C19 | O21 | 120.1° | 118.5° |
| C19 | N17 | C22 | 118.6° | 119.7° |
| N17 | C22 | H1 | 109.5° | 109.5° |
| N17 | C22 | H2 | 109.5° | 109.5° |
| N17 | C22 | H3 | 109.4° | 109.4° |
| H1 | C22 | H2 | 109.5° | 109.5° |
| H1 | C22 | H3 | 109.5° | 109.4° |
| H2 | C22 | H3 | 109.4° | 109.5° |
| H6 | C1 | H7 | 109.4° | 109.1° |
| H8 | C2 | H9 | 109.4° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.8° |
| H14 | C23 | H15 | 109.4° | 109.5° |
| H14 | C23 | H16 | 109.5° | 109.5° |
| H15 | C23 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C6 | C1 | C5 | 174.7° | 179.9° |
| O7 | C6 | C5 | C9 | 8.4° | 0.7° |
| O7 | C6 | C1 | C2 | 148.8° | 157.9° |
| O7 | C6 | C5 | C4 | 177.8° | 179.4° |
| O7 | C6 | C1 | H6 | 91.0° | 37.4° |
| O7 | C6 | C1 | H7 | 28.7° | 81.7° |
| O24 | C9 | C5 | C6 | 21.3° | 66.2° |
| O24 | C9 | C5 | C10 | 179.9° | 180.0° |
| O24 | C9 | C5 | C4 | 164.9° | 113.9° |
| O24 | C9 | C10 | C15 | 83.0° | 5.5° |
| O24 | C9 | C10 | C11 | 97.0° | 174.9° |
| C1 | C6 | C5 | C9 | 176.8° | 179.4° |
| C6 | C1 | C2 | H6 | 120.1° | 120.5° |
| C6 | C1 | C2 | H7 | 120.1° | 120.4° |
| C1 | C6 | C5 | C4 | 3.1° | 0.5° |
| C6 | C1 | C2 | C3 | 61.7° | 53.4° |
| C6 | C1 | H6 | H7 | 119.7° | 119.1° |
| C6 | C1 | C2 | H8 | 178.2° | 173.3° |
| C6 | C1 | C2 | H9 | 58.4° | 66.6° |
| C1 | C6 | O7 | H20 | 174.1° | 178.8° |
| C6 | C5 | C9 | C4 | 173.7° | 179.9° |
| C6 | C5 | C9 | C10 | 158.6° | 113.8° |
| C5 | C6 | C1 | C2 | 36.4° | 22.0° |
| C6 | C5 | C4 | O8 | 174.5° | 168.3° |
| C6 | C5 | C4 | C3 | 5.6° | 11.7° |
| C5 | C6 | C1 | H6 | 83.7° | 142.5° |
| C5 | C6 | C1 | H7 | 156.5° | 98.4° |
| C5 | C6 | O7 | H20 | 0.6° | 1.3° |
| C23 | C15 | C10 | C9 | 0.0° | 0.3° |
| C23 | C15 | C10 | C14 | 180.0° | 180.0° |
| C23 | C15 | C10 | C11 | 180.0° | 180.0° |
| C23 | C15 | C14 | C16 | 0.0° | 0.1° |
| C23 | C15 | C14 | C13 | 180.0° | 180.0° |
| C15 | C23 | H14 | H15 | 120.0° | 120.0° |
| C15 | C23 | H14 | H16 | 120.0° | 120.0° |
| C15 | C23 | H15 | H16 | 120.0° | 120.0° |
| C5 | C9 | C10 | C15 | 97.1° | 174.5° |
| C5 | C9 | C10 | C11 | 82.9° | 5.1° |
| C9 | C5 | C4 | O8 | 11.8° | 11.8° |
| C9 | C5 | C4 | C3 | 168.1° | 168.2° |
| C10 | C9 | C5 | C4 | 15.1° | 66.1° |
| C9 | C10 | C15 | C11 | 180.0° | 179.7° |
| C9 | C10 | C15 | C14 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 180.0° | 179.7° |
| C9 | C10 | C11 | H12 | 0.0° | 0.4° |
| C1 | C2 | C3 | C4 | 52.6° | 63.2° |
| C1 | C2 | C3 | H8 | 120.1° | 119.9° |
| C1 | C2 | C3 | H9 | 120.1° | 119.9° |
| C2 | C1 | H6 | H7 | 119.7° | 119.2° |
| C1 | C2 | H8 | H9 | 119.7° | 120.1° |
| C1 | C2 | C3 | H10 | 172.8° | 56.3° |
| C1 | C2 | C3 | H11 | 67.5° | 177.2° |
| C5 | C4 | O8 | C3 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 20.0° | 42.6° |
| C5 | C4 | C3 | H10 | 140.1° | 76.8° |
| C5 | C4 | C3 | H11 | 100.1° | 162.2° |
| C10 | C15 | C14 | C16 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C10 | C11 | C12 | 0.0° | 0.0° |
| C15 | C10 | C11 | H12 | 180.0° | 180.0° |
| C10 | C15 | C23 | H14 | 90.0° | 86.2° |
| C10 | C15 | C23 | H15 | 150.0° | 153.8° |
| C10 | C15 | C23 | H16 | 30.0° | 33.8° |
| C15 | C14 | C16 | O20 | 0.0° | 0.1° |
| C14 | C15 | C10 | C11 | 0.0° | 0.0° |
| C15 | C14 | C16 | C13 | 180.0° | 179.9° |
| C15 | C14 | C16 | N18 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C15 | C14 | C13 | N17 | 180.0° | 180.0° |
| C14 | C15 | C23 | H14 | 90.0° | 93.8° |
| C14 | C15 | C23 | H15 | 30.0° | 26.2° |
| C14 | C15 | C23 | H16 | 150.0° | 146.2° |
| O20 | C16 | C14 | N18 | 180.0° | 179.9° |
| O20 | C16 | C14 | C13 | 180.0° | 180.0° |
| O20 | C16 | N18 | C25 | 0.0° | 0.0° |
| O20 | C16 | N18 | C19 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| O8 | C4 | C3 | C2 | 159.9° | 137.3° |
| O8 | C4 | C3 | H10 | 39.8° | 103.2° |
| O8 | C4 | C3 | H11 | 80.0° | 17.8° |
| C4 | C3 | C2 | H10 | 120.1° | 119.5° |
| C4 | C3 | C2 | H11 | 120.1° | 119.6° |
| C4 | C3 | C2 | H8 | 172.8° | 176.9° |
| C4 | C3 | C2 | H9 | 67.5° | 56.7° |
| C4 | C3 | H10 | H11 | 119.7° | 121.0° |
| C3 | C2 | C1 | H6 | 58.4° | 173.9° |
| C3 | C2 | C1 | H7 | 178.2° | 67.0° |
| C3 | C2 | H8 | H9 | 119.7° | 120.1° |
| C2 | C3 | H10 | H11 | 119.6° | 120.9° |
| C14 | C16 | N18 | C25 | 180.0° | 180.0° |
| C14 | C16 | N18 | C19 | 0.0° | 0.1° |
| C16 | C14 | C13 | C12 | 180.0° | 179.9° |
| C16 | C14 | C13 | N17 | 0.0° | 0.1° |
| N18 | C16 | C14 | C13 | 0.0° | 0.1° |
| C16 | N18 | C25 | C26 | 92.4° | 68.8° |
| C16 | N18 | C25 | C19 | 180.0° | 179.9° |
| C16 | N18 | C25 | C30 | 87.7° | 111.2° |
| C16 | N18 | C19 | N17 | 0.0° | 0.2° |
| C16 | N18 | C19 | O21 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.1° |
| C14 | C13 | C12 | N17 | 180.0° | 179.9° |
| C14 | C13 | N17 | C19 | 0.0° | 0.1° |
| C14 | C13 | N17 | C22 | 180.0° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C26 | C27 | C28 | H17 | 180.0° | 180.0° |
| C27 | C26 | C25 | H4 | 180.0° | 179.8° |
| C26 | C27 | C28 | C29 | 0.0° | 0.5° |
| C27 | C26 | C25 | N18 | 180.0° | 179.8° |
| C27 | C26 | C25 | C30 | 0.0° | 0.2° |
| C26 | C27 | C28 | H5 | 180.0° | 179.8° |
| C28 | C27 | C26 | C25 | 0.0° | 0.0° |
| C27 | C28 | C29 | H5 | 180.0° | 179.3° |
| C27 | C28 | C29 | C30 | 0.0° | 0.8° |
| C28 | C27 | C26 | H4 | 180.0° | 179.7° |
| C27 | C28 | C29 | H18 | 180.0° | 179.3° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C11 | C12 | C13 | N17 | 180.0° | 180.0° |
| C26 | C25 | N18 | C30 | 180.0° | 179.9° |
| C26 | C25 | N18 | C19 | 87.6° | 111.3° |
| C26 | C25 | C30 | C29 | 0.0° | 0.1° |
| C25 | C26 | C27 | H17 | 180.0° | 180.0° |
| C26 | C25 | C30 | H19 | 180.0° | 180.0° |
| C28 | C29 | C30 | C25 | 0.0° | 0.5° |
| C28 | C29 | C30 | H18 | 180.0° | 180.0° |
| C29 | C28 | C27 | H17 | 180.0° | 179.5° |
| C28 | C29 | C30 | H19 | 180.0° | 179.6° |
| N18 | C25 | C30 | C29 | 180.0° | 180.0° |
| C25 | N18 | C19 | N17 | 180.0° | 179.9° |
| C25 | N18 | C19 | O21 | 0.0° | 0.1° |
| N18 | C25 | C26 | H4 | 0.0° | 0.0° |
| N18 | C25 | C30 | H19 | 0.0° | 0.1° |
| C30 | C25 | N18 | C19 | 92.3° | 68.8° |
| C25 | C30 | C29 | H19 | 180.0° | 179.9° |
| C30 | C25 | C26 | H4 | 180.0° | 180.0° |
| C25 | C30 | C29 | H18 | 180.0° | 179.5° |
| N18 | C19 | N17 | C13 | 0.0° | 0.2° |
| N18 | C19 | N17 | O21 | 180.0° | 179.8° |
| N18 | C19 | N17 | C22 | 179.9° | 180.0° |
| C12 | C13 | N17 | C19 | 180.0° | 179.8° |
| C12 | C13 | N17 | C22 | 0.0° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | N17 | C19 | C22 | 179.9° | 179.9° |
| C13 | N17 | C19 | O21 | 180.0° | 180.0° |
| C13 | N17 | C22 | H1 | 180.0° | 90.0° |
| C13 | N17 | C22 | H2 | 60.0° | 150.0° |
| C13 | N17 | C22 | H3 | 60.0° | 30.0° |
| N17 | C13 | C12 | H13 | 0.0° | 0.1° |
| C30 | C29 | C28 | H5 | 180.0° | 179.9° |
| C19 | N17 | C22 | H1 | 0.1° | 89.9° |
| C19 | N17 | C22 | H2 | 120.1° | 30.1° |
| C19 | N17 | C22 | H3 | 120.0° | 150.2° |
| O21 | C19 | N17 | C22 | 0.1° | 0.2° |
| N17 | C22 | H1 | H2 | 120.0° | 120.0° |
| N17 | C22 | H1 | H3 | 120.0° | 119.9° |
| N17 | C22 | H2 | H3 | 119.9° | 120.0° |
| H1 | C22 | H2 | H3 | 120.0° | 120.0° |
| H4 | C26 | C27 | H17 | 0.0° | 0.2° |
| H5 | C28 | C27 | H17 | 0.0° | 0.2° |
| H5 | C28 | C29 | H18 | 0.0° | 0.0° |
| H6 | C1 | C2 | H8 | 61.7° | 66.2° |
| H6 | C1 | C2 | H9 | 178.5° | 53.9° |
| H7 | C1 | C2 | H8 | 58.1° | 53.0° |
| H7 | C1 | C2 | H9 | 61.7° | 173.1° |
| H8 | C2 | C3 | H10 | 67.1° | 63.7° |
| H8 | C2 | C3 | H11 | 52.6° | 57.3° |
| H9 | C2 | C3 | H10 | 52.7° | 176.2° |
| H9 | C2 | C3 | H11 | 172.4° | 62.9° |
| H12 | C11 | C12 | H13 | 0.0° | 0.0° |
| H14 | C23 | H15 | H16 | 120.0° | 120.0° |
| H18 | C29 | C30 | H19 | 0.0° | 0.4° |
