92X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.50Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C6 | O7 | sing | 1.34Å | 1.40Å | |
| C6 | C5 | doub | 1.37Å | 1.33Å | |
| C4 | C5 | sing | 1.47Å | 1.54Å | |
| C4 | O9 | doub | 1.21Å | 1.19Å | |
| C31 | C30 | sing | 1.51Å | 1.53Å | |
| C5 | C8 | sing | 1.47Å | 1.54Å | |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.53Å | |
| C30 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| O20 | C18 | doub | 1.22Å | 1.18Å | |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.53Å | |
| C8 | O11 | doub | 1.22Å | 1.18Å | |
| C16 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | C15 | sing | 1.47Å | 1.38Å | |
| C18 | N19 | sing | 1.35Å | 1.32Å | |
| C21 | N19 | sing | 1.40Å | 1.45Å | |
| C21 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.41Å | 1.38Å | Aromatic |
| N19 | C22 | sing | 1.34Å | 1.35Å | |
| C12 | C13 | doub | 1.37Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N24 | sing | 1.38Å | 1.32Å | |
| C22 | N24 | sing | 1.34Å | 1.35Å | |
| C22 | O23 | doub | 1.22Å | 1.19Å | |
| N24 | C25 | sing | 1.46Å | 1.46Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| O7 | H13 | sing | 0.97Å | 0.95Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 110.0° | 111.1° |
| C1 | C2 | C3 | 109.0° | 109.2° |
| C2 | C1 | H7 | 109.4° | 109.2° |
| C2 | C1 | H8 | 109.3° | 109.2° |
| C1 | C2 | H9 | 109.6° | 109.5° |
| C1 | C2 | H10 | 109.6° | 109.5° |
| C1 | C6 | O7 | 117.5° | 118.7° |
| C1 | C6 | C5 | 119.4° | 122.5° |
| C6 | C1 | H7 | 109.3° | 109.2° |
| C6 | C1 | H8 | 109.3° | 109.1° |
| C2 | C3 | C4 | 110.3° | 107.5° |
| C3 | C2 | H9 | 109.6° | 109.5° |
| C3 | C2 | H10 | 109.6° | 109.5° |
| C2 | C3 | H11 | 109.2° | 109.8° |
| C2 | C3 | H12 | 109.3° | 109.8° |
| C3 | C4 | C5 | 120.9° | 117.6° |
| C3 | C4 | O9 | 118.4° | 121.2° |
| C4 | C3 | H11 | 109.3° | 109.8° |
| C4 | C3 | H12 | 109.3° | 109.9° |
| O7 | C6 | C5 | 122.2° | 118.7° |
| C6 | O7 | H13 | 109.5° | 117.0° |
| C6 | C5 | C4 | 118.5° | 120.1° |
| C6 | C5 | C8 | 123.2° | 120.0° |
| C5 | C4 | O9 | 120.7° | 121.2° |
| C4 | C5 | C8 | 118.3° | 119.9° |
| C31 | C30 | C29 | 120.1° | 120.1° |
| C31 | C30 | C21 | 120.1° | 120.0° |
| C30 | C31 | H20 | 109.5° | 109.5° |
| C30 | C31 | H21 | 109.5° | 109.5° |
| C30 | C31 | H22 | 109.4° | 109.5° |
| C5 | C8 | C10 | 124.6° | 120.0° |
| C5 | C8 | O11 | 118.8° | 120.0° |
| C30 | C29 | C28 | 120.2° | 120.1° |
| C29 | C30 | C21 | 119.8° | 119.9° |
| C30 | C29 | H19 | 119.9° | 120.0° |
| C29 | C28 | C27 | 119.9° | 120.2° |
| C29 | C28 | H6 | 120.1° | 119.9° |
| C28 | C29 | H19 | 119.9° | 120.0° |
| C17 | C16 | C10 | 114.8° | 120.4° |
| C17 | C16 | C15 | 125.0° | 120.4° |
| C16 | C17 | H2 | 109.5° | 109.5° |
| C16 | C17 | H3 | 109.5° | 109.5° |
| C16 | C17 | H4 | 109.5° | 109.5° |
| C30 | C21 | N19 | 120.8° | 120.1° |
| C30 | C21 | C26 | 119.9° | 119.8° |
| O20 | C18 | C15 | 124.3° | 120.9° |
| O20 | C18 | N19 | 115.1° | 120.9° |
| C28 | C27 | C26 | 120.0° | 120.1° |
| C27 | C28 | H6 | 120.0° | 119.9° |
| C28 | C27 | H18 | 120.0° | 120.0° |
| C10 | C8 | O11 | 116.5° | 120.0° |
| C8 | C10 | C16 | 119.7° | 120.0° |
| C8 | C10 | C12 | 119.3° | 120.0° |
| C10 | C16 | C15 | 120.2° | 119.3° |
| C16 | C10 | C12 | 120.9° | 120.1° |
| C16 | C15 | C18 | 124.8° | 121.7° |
| C16 | C15 | C14 | 117.8° | 120.1° |
| C15 | C18 | N19 | 120.6° | 118.2° |
| C18 | C15 | C14 | 117.3° | 118.3° |
| C18 | N19 | C21 | 119.0° | 119.4° |
| C18 | N19 | C22 | 120.9° | 121.2° |
| N19 | C21 | C26 | 119.2° | 120.1° |
| C21 | N19 | C22 | 120.1° | 119.4° |
| C21 | C26 | C27 | 120.1° | 119.9° |
| C21 | C26 | H5 | 119.9° | 120.0° |
| C27 | C26 | H5 | 120.0° | 120.1° |
| C26 | C27 | H18 | 120.0° | 119.9° |
| C10 | C12 | C13 | 119.3° | 120.7° |
| C10 | C12 | H14 | 120.3° | 119.7° |
| C15 | C14 | C13 | 121.1° | 119.9° |
| C15 | C14 | N24 | 121.2° | 118.7° |
| N19 | C22 | N24 | 119.6° | 122.9° |
| N19 | C22 | O23 | 120.2° | 118.5° |
| C12 | C13 | C14 | 120.6° | 120.1° |
| C12 | C13 | H1 | 119.7° | 120.0° |
| C13 | C12 | H14 | 120.4° | 119.7° |
| C13 | C14 | N24 | 117.6° | 121.5° |
| C14 | C13 | H1 | 119.7° | 119.9° |
| C14 | N24 | C22 | 120.3° | 120.7° |
| C14 | N24 | C25 | 120.3° | 119.6° |
| N24 | C22 | O23 | 120.2° | 118.5° |
| C22 | N24 | C25 | 119.4° | 119.6° |
| N24 | C25 | H15 | 109.5° | 109.5° |
| N24 | C25 | H16 | 109.4° | 109.5° |
| N24 | C25 | H17 | 109.5° | 109.4° |
| H2 | C17 | H3 | 109.4° | 109.5° |
| H2 | C17 | H4 | 109.5° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.1° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.9° |
| H15 | C25 | H16 | 109.4° | 109.5° |
| H15 | C25 | H17 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.4° |
| H20 | C31 | H21 | 109.4° | 109.5° |
| H20 | C31 | H22 | 109.4° | 109.5° |
| H21 | C31 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H7 | 120.1° | 120.4° |
| C2 | C1 | C6 | H8 | 120.1° | 120.4° |
| C1 | C2 | C3 | H9 | 119.9° | 120.0° |
| C1 | C2 | C3 | H10 | 119.9° | 119.9° |
| C1 | C2 | C3 | C4 | 49.6° | 63.2° |
| C2 | C1 | C6 | O7 | 148.5° | 158.0° |
| C2 | C1 | C6 | C5 | 42.1° | 22.1° |
| C2 | C1 | H7 | H8 | 119.7° | 119.2° |
| C1 | C2 | H9 | H10 | 120.2° | 120.1° |
| C1 | C2 | C3 | H11 | 169.8° | 56.3° |
| C1 | C2 | C3 | H12 | 70.5° | 177.2° |
| C6 | C1 | C2 | C3 | 65.3° | 53.4° |
| C1 | C6 | O7 | C5 | 169.0° | 179.9° |
| C1 | C6 | C5 | C4 | 4.1° | 0.6° |
| C1 | C6 | C5 | C8 | 175.3° | 179.4° |
| C6 | C1 | H7 | H8 | 119.7° | 119.2° |
| C6 | C1 | C2 | H9 | 54.7° | 173.4° |
| C6 | C1 | C2 | H10 | 174.8° | 66.5° |
| C1 | C6 | O7 | H13 | 180.0° | 178.8° |
| C2 | C3 | C4 | H11 | 120.1° | 119.5° |
| C2 | C3 | C4 | H12 | 120.1° | 119.5° |
| C2 | C3 | C4 | C5 | 13.2° | 42.7° |
| C2 | C3 | C4 | O9 | 167.1° | 137.3° |
| C3 | C2 | C1 | H7 | 54.8° | 173.8° |
| C3 | C2 | C1 | H8 | 174.7° | 67.0° |
| C3 | C2 | H9 | H10 | 120.2° | 120.1° |
| C2 | C3 | H11 | H12 | 119.6° | 120.9° |
| C3 | C4 | C5 | C6 | 10.9° | 11.8° |
| C3 | C4 | C5 | O9 | 179.7° | 180.0° |
| C3 | C4 | C5 | C8 | 169.6° | 168.2° |
| C4 | C3 | C2 | H9 | 70.3° | 176.8° |
| C4 | C3 | C2 | H10 | 169.6° | 56.7° |
| C4 | C3 | H11 | H12 | 119.6° | 121.0° |
| O7 | C6 | C5 | C4 | 172.9° | 179.4° |
| O7 | C6 | C5 | C8 | 6.5° | 0.5° |
| O7 | C6 | C1 | H7 | 91.4° | 37.6° |
| O7 | C6 | C1 | H8 | 28.5° | 81.6° |
| C6 | C5 | C4 | C8 | 179.5° | 180.0° |
| C6 | C5 | C4 | O9 | 168.8° | 168.1° |
| C6 | C5 | C8 | C10 | 5.5° | 113.9° |
| C6 | C5 | C8 | O11 | 174.4° | 66.1° |
| C5 | C6 | C1 | H7 | 78.0° | 142.5° |
| C5 | C6 | C1 | H8 | 162.2° | 98.3° |
| C5 | C6 | O7 | H13 | 11.0° | 1.1° |
| C4 | C5 | C8 | C10 | 175.0° | 66.2° |
| C4 | C5 | C8 | O11 | 5.0° | 113.9° |
| C5 | C4 | C3 | H11 | 133.3° | 76.8° |
| C5 | C4 | C3 | H12 | 106.9° | 162.2° |
| O9 | C4 | C5 | C8 | 10.7° | 11.8° |
| O9 | C4 | C3 | H11 | 47.0° | 103.2° |
| O9 | C4 | C3 | H12 | 72.7° | 17.8° |
| C31 | C30 | C29 | C21 | 179.9° | 180.0° |
| C31 | C30 | C29 | C28 | 180.0° | 180.0° |
| C31 | C30 | C21 | N19 | 0.2° | 0.0° |
| C31 | C30 | C21 | C26 | 180.0° | 179.8° |
| C31 | C30 | C29 | H19 | 0.0° | 0.1° |
| C30 | C31 | H20 | H21 | 120.0° | 120.0° |
| C30 | C31 | H20 | H22 | 120.0° | 120.0° |
| C30 | C31 | H21 | H22 | 120.0° | 120.0° |
| C5 | C8 | C10 | O11 | 180.0° | 179.9° |
| C5 | C8 | C10 | C16 | 85.9° | 174.6° |
| C5 | C8 | C10 | C12 | 95.6° | 5.1° |
| C30 | C29 | C28 | H19 | 180.0° | 180.0° |
| C30 | C29 | C28 | C27 | 0.0° | 0.2° |
| C29 | C30 | C21 | N19 | 179.9° | 180.0° |
| C29 | C30 | C21 | C26 | 0.1° | 0.2° |
| C30 | C29 | C28 | H6 | 180.0° | 180.0° |
| C29 | C30 | C31 | H20 | 90.0° | 90.0° |
| C29 | C30 | C31 | H21 | 149.9° | 150.0° |
| C29 | C30 | C31 | H22 | 29.9° | 30.0° |
| C28 | C29 | C30 | C21 | 0.1° | 0.0° |
| C29 | C28 | C27 | H6 | 180.0° | 179.8° |
| C29 | C28 | C27 | C26 | 0.0° | 0.2° |
| C29 | C28 | C27 | H18 | 180.0° | 179.7° |
| C17 | C16 | C10 | C8 | 1.0° | 0.3° |
| C17 | C16 | C10 | C15 | 179.8° | 180.0° |
| C17 | C16 | C15 | C18 | 0.1° | 0.3° |
| C17 | C16 | C10 | C12 | 179.5° | 180.0° |
| C17 | C16 | C15 | C14 | 179.9° | 179.4° |
| C16 | C17 | H2 | H3 | 120.0° | 120.0° |
| C16 | C17 | H2 | H4 | 120.0° | 120.0° |
| C16 | C17 | H3 | H4 | 120.0° | 120.0° |
| C30 | C21 | N19 | C18 | 91.1° | 89.7° |
| C30 | C21 | N19 | C26 | 179.7° | 179.8° |
| C30 | C21 | C26 | C27 | 0.1° | 0.2° |
| C30 | C21 | N19 | C22 | 89.5° | 90.3° |
| C30 | C21 | C26 | H5 | 179.9° | 179.7° |
| C21 | C30 | C29 | H19 | 179.9° | 180.0° |
| C21 | C30 | C31 | H20 | 90.1° | 90.0° |
| C21 | C30 | C31 | H21 | 30.0° | 30.0° |
| C21 | C30 | C31 | H22 | 150.0° | 150.1° |
| O20 | C18 | C15 | C16 | 0.0° | 0.9° |
| O20 | C18 | C15 | N19 | 179.8° | 180.0° |
| O20 | C18 | N19 | C21 | 0.5° | 0.0° |
| O20 | C18 | C15 | C14 | 180.0° | 180.0° |
| O20 | C18 | N19 | C22 | 179.9° | 180.0° |
| C28 | C27 | C26 | C21 | 0.0° | 0.0° |
| C28 | C27 | C26 | H18 | 180.0° | 179.9° |
| C28 | C27 | C26 | H5 | 180.0° | 179.9° |
| C27 | C28 | C29 | H19 | 180.0° | 179.8° |
| C8 | C10 | C16 | C12 | 178.5° | 179.7° |
| C8 | C10 | C16 | C15 | 179.1° | 179.7° |
| C8 | C10 | C12 | C13 | 179.3° | 180.0° |
| C8 | C10 | C12 | H14 | 0.7° | 0.0° |
| O11 | C8 | C10 | C16 | 94.1° | 5.5° |
| O11 | C8 | C10 | C12 | 84.4° | 174.8° |
| C10 | C16 | C15 | C18 | 179.7° | 179.7° |
| C10 | C16 | C15 | C14 | 0.3° | 0.6° |
| C16 | C10 | C12 | C13 | 0.8° | 0.3° |
| C10 | C16 | C17 | H2 | 89.9° | 86.3° |
| C10 | C16 | C17 | H3 | 150.1° | 153.7° |
| C10 | C16 | C17 | H4 | 30.1° | 33.8° |
| C16 | C10 | C12 | H14 | 179.2° | 179.7° |
| C16 | C15 | C18 | C14 | 180.0° | 179.1° |
| C16 | C15 | C18 | N19 | 179.7° | 179.1° |
| C15 | C16 | C10 | C12 | 0.7° | 0.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.9° |
| C16 | C15 | C14 | N24 | 179.9° | 180.0° |
| C15 | C16 | C17 | H2 | 89.9° | 93.7° |
| C15 | C16 | C17 | H3 | 30.1° | 26.2° |
| C15 | C16 | C17 | H4 | 150.1° | 146.2° |
| C15 | C18 | N19 | C21 | 179.7° | 180.0° |
| C15 | C18 | N19 | C22 | 0.3° | 0.0° |
| C18 | C15 | C14 | C13 | 180.0° | 180.0° |
| C18 | C15 | C14 | N24 | 0.1° | 0.9° |
| C18 | N19 | C21 | C22 | 179.4° | 179.9° |
| C18 | N19 | C21 | C26 | 88.6° | 90.0° |
| N19 | C18 | C15 | C14 | 0.2° | 0.0° |
| C18 | N19 | C22 | N24 | 0.3° | 1.1° |
| C18 | N19 | C22 | O23 | 179.9° | 179.1° |
| N19 | C21 | C26 | C27 | 179.8° | 180.0° |
| C21 | N19 | C22 | N24 | 179.7° | 179.0° |
| C21 | N19 | C22 | O23 | 0.5° | 1.0° |
| N19 | C21 | C26 | H5 | 0.2° | 0.1° |
| C21 | C26 | C27 | H5 | 180.0° | 180.0° |
| C26 | C21 | N19 | C22 | 90.8° | 89.9° |
| C21 | C26 | C27 | H18 | 180.0° | 180.0° |
| C26 | C27 | C28 | H6 | 180.0° | 179.9° |
| C10 | C12 | C13 | H14 | 180.0° | 180.0° |
| C10 | C12 | C13 | C14 | 0.5° | 0.1° |
| C10 | C12 | C13 | H1 | 179.5° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.6° |
| C15 | C14 | C13 | N24 | 179.9° | 179.0° |
| C15 | C14 | N24 | C22 | 0.1° | 1.9° |
| C15 | C14 | N24 | C25 | 180.0° | 179.9° |
| C15 | C14 | C13 | H1 | 179.9° | 179.5° |
| N19 | C22 | N24 | C14 | 0.2° | 2.0° |
| N19 | C22 | N24 | O23 | 179.8° | 178.0° |
| N19 | C22 | N24 | C25 | 179.9° | 180.0° |
| C12 | C13 | C14 | H1 | 180.0° | 179.9° |
| C12 | C13 | C14 | N24 | 180.0° | 179.7° |
| C13 | C14 | N24 | C22 | 180.0° | 179.1° |
| C13 | C14 | N24 | C25 | 0.0° | 1.1° |
| C14 | C13 | C12 | H14 | 179.5° | 180.0° |
| C14 | N24 | C22 | C25 | 180.0° | 178.0° |
| C14 | N24 | C22 | O23 | 180.0° | 180.0° |
| N24 | C14 | C13 | H1 | 0.0° | 0.5° |
| C14 | N24 | C25 | H15 | 180.0° | 178.1° |
| C14 | N24 | C25 | H16 | 60.0° | 58.1° |
| C14 | N24 | C25 | H17 | 60.0° | 61.9° |
| C22 | N24 | C25 | H15 | 0.0° | 0.1° |
| C22 | N24 | C25 | H16 | 120.0° | 120.0° |
| C22 | N24 | C25 | H17 | 120.0° | 120.1° |
| O23 | C22 | N24 | C25 | 0.0° | 2.0° |
| N24 | C25 | H15 | H16 | 120.0° | 120.1° |
| N24 | C25 | H15 | H17 | 120.0° | 120.0° |
| N24 | C25 | H16 | H17 | 120.0° | 120.0° |
| H1 | C13 | C12 | H14 | 0.5° | 0.1° |
| H2 | C17 | H3 | H4 | 120.0° | 120.0° |
| H5 | C26 | C27 | H18 | 0.0° | 0.0° |
| H6 | C28 | C27 | H18 | 0.0° | 0.0° |
| H6 | C28 | C29 | H19 | 0.0° | 0.0° |
| H7 | C1 | C2 | H9 | 174.8° | 66.2° |
| H7 | C1 | C2 | H10 | 65.1° | 53.9° |
| H8 | C1 | C2 | H9 | 65.4° | 53.0° |
| H8 | C1 | C2 | H10 | 54.8° | 173.1° |
| H9 | C2 | C3 | H11 | 49.8° | 63.7° |
| H9 | C2 | C3 | H12 | 169.6° | 57.3° |
| H10 | C2 | C3 | H11 | 70.3° | 176.2° |
| H10 | C2 | C3 | H12 | 49.4° | 62.9° |
| H15 | C25 | H16 | H17 | 120.0° | 120.0° |
| H20 | C31 | H21 | H22 | 120.0° | 120.0° |
