323
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C25 | doub | 1.21Å | 1.22Å | |
| C25 | C21 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | doub | 1.40Å | 1.43Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.43Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| O3 | C24 | doub | 1.22Å | 1.27Å | |
| C23 | C24 | sing | 1.48Å | 1.51Å | |
| C23 | C18 | doub | 1.40Å | 1.45Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C24 | O2 | sing | 1.22Å | 1.30Å | |
| C18 | C1 | sing | 1.51Å | 1.54Å | |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C2 | sing | 1.38Å | 1.50Å | Aromatic |
| C1 | C2 | doub | 1.50Å | 1.38Å | |
| C1 | C5 | sing | 1.50Å | 1.50Å | |
| C11 | C12 | sing | 1.39Å | 1.50Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.50Å | Aromatic |
| C9 | C5 | doub | 1.38Å | 1.46Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | N1 | sing | 1.47Å | 1.48Å | |
| C12 | N1 | doub | 1.40Å | 1.34Å | |
| C12 | C13 | sing | 1.39Å | 1.56Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | C13 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.42Å | |
| N1 | C16 | sing | 1.47Å | 1.50Å | |
| C4 | O1 | sing | 1.35Å | 1.40Å | |
| C4 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | N2 | sing | 1.40Å | 1.48Å | |
| C15 | N2 | sing | 1.47Å | 1.49Å | |
| N2 | C14 | sing | 1.46Å | 1.47Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H114 | sing | 1.09Å | 1.10Å | |
| C14 | H214 | sing | 1.09Å | 1.10Å | |
| C14 | H314 | sing | 1.09Å | 1.10Å | |
| C15 | H115 | sing | 1.09Å | 1.10Å | |
| C15 | H215 | sing | 1.09Å | 1.10Å | |
| C15 | H315 | sing | 1.09Å | 1.10Å | |
| C16 | H116 | sing | 1.09Å | 1.10Å | |
| C16 | H216 | sing | 1.09Å | 1.10Å | |
| C16 | H316 | sing | 1.09Å | 1.10Å | |
| C17 | H117 | sing | 1.09Å | 1.10Å | |
| C17 | H217 | sing | 1.09Å | 1.10Å | |
| C17 | H317 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C25 | C21 | 118.7° | 120.0° |
| O4 | C25 | H25 | 120.7° | 120.0° |
| C25 | C21 | C22 | 121.6° | 120.1° |
| C25 | C21 | C20 | 119.3° | 120.1° |
| C21 | C25 | H25 | 120.7° | 120.0° |
| C22 | C21 | C20 | 119.1° | 119.8° |
| C21 | C22 | C23 | 121.6° | 119.7° |
| C21 | C22 | H22 | 119.2° | 120.1° |
| C21 | C20 | C19 | 121.3° | 120.1° |
| C21 | C20 | H20 | 119.3° | 119.9° |
| C22 | C23 | C24 | 115.1° | 120.1° |
| C22 | C23 | C18 | 117.3° | 119.8° |
| C23 | C22 | H22 | 119.2° | 120.2° |
| C20 | C19 | C18 | 119.0° | 120.4° |
| C20 | C19 | H19 | 120.5° | 119.8° |
| C19 | C20 | H20 | 119.4° | 120.0° |
| O3 | C24 | C23 | 117.3° | 120.0° |
| O3 | C24 | O2 | 124.1° | 120.0° |
| C24 | C23 | C18 | 127.6° | 120.1° |
| C23 | C24 | O2 | 118.6° | 120.0° |
| C23 | C18 | C19 | 121.6° | 120.2° |
| C23 | C18 | C1 | 124.1° | 119.9° |
| C19 | C18 | C1 | 114.2° | 119.9° |
| C18 | C19 | H19 | 120.5° | 119.9° |
| C18 | C1 | C2 | 121.2° | 109.3° |
| C18 | C1 | C5 | 121.5° | 109.2° |
| C11 | C10 | C2 | 124.0° | 120.3° |
| C10 | C11 | C12 | 122.0° | 120.0° |
| C11 | C10 | H10 | 118.0° | 119.9° |
| C10 | C11 | H11 | 119.0° | 120.0° |
| C10 | C2 | C1 | 124.2° | 119.3° |
| C10 | C2 | C3 | 114.9° | 119.9° |
| C2 | C10 | H10 | 118.0° | 119.8° |
| C2 | C1 | C5 | 117.3° | 110.5° |
| C1 | C2 | C3 | 120.9° | 120.8° |
| C1 | C5 | C9 | 123.7° | 119.3° |
| C1 | C5 | C4 | 120.3° | 120.7° |
| C11 | C12 | N1 | 123.5° | 120.1° |
| C11 | C12 | C13 | 114.1° | 119.8° |
| C12 | C11 | H11 | 119.0° | 120.0° |
| C2 | C3 | C13 | 122.7° | 119.8° |
| C2 | C3 | O1 | 120.6° | 121.0° |
| C5 | C9 | C8 | 121.6° | 120.3° |
| C9 | C5 | C4 | 116.0° | 120.0° |
| C5 | C9 | H9 | 119.2° | 119.8° |
| C9 | C8 | C7 | 121.8° | 120.0° |
| C9 | C8 | H8 | 119.1° | 120.0° |
| C8 | C9 | H9 | 119.2° | 119.9° |
| C5 | C4 | O1 | 122.3° | 121.0° |
| C5 | C4 | C6 | 121.5° | 119.8° |
| C17 | N1 | C12 | 121.9° | 120.0° |
| C17 | N1 | C16 | 115.1° | 120.0° |
| N1 | C17 | H117 | 109.5° | 109.5° |
| N1 | C17 | H217 | 109.5° | 109.4° |
| N1 | C17 | H317 | 109.5° | 109.5° |
| N1 | C12 | C13 | 122.4° | 120.1° |
| C12 | N1 | C16 | 123.1° | 120.0° |
| C12 | C13 | C3 | 122.4° | 120.1° |
| C12 | C13 | H13 | 118.8° | 120.0° |
| C8 | C7 | C6 | 117.4° | 119.8° |
| C8 | C7 | N2 | 122.3° | 120.1° |
| C7 | C8 | H8 | 119.1° | 120.0° |
| C13 | C3 | O1 | 116.8° | 119.2° |
| C3 | C13 | H13 | 118.8° | 119.9° |
| C3 | O1 | C4 | 118.6° | 120.0° |
| N1 | C16 | H116 | 109.5° | 109.5° |
| N1 | C16 | H216 | 109.5° | 109.4° |
| N1 | C16 | H316 | 109.5° | 109.4° |
| O1 | C4 | C6 | 116.1° | 119.2° |
| C4 | C6 | C7 | 121.7° | 120.1° |
| C4 | C6 | H6 | 119.2° | 119.9° |
| C6 | C7 | N2 | 120.3° | 120.1° |
| C7 | C6 | H6 | 119.1° | 120.0° |
| C7 | N2 | C15 | 120.7° | 120.0° |
| C7 | N2 | C14 | 122.5° | 120.0° |
| C15 | N2 | C14 | 116.8° | 120.0° |
| N2 | C15 | H115 | 109.5° | 109.5° |
| N2 | C15 | H215 | 109.5° | 109.5° |
| N2 | C15 | H315 | 109.5° | 109.5° |
| N2 | C14 | H114 | 109.5° | 109.5° |
| N2 | C14 | H214 | 109.4° | 109.4° |
| N2 | C14 | H314 | 109.5° | 109.5° |
| H114 | C14 | H214 | 109.5° | 109.5° |
| H114 | C14 | H314 | 109.4° | 109.5° |
| H214 | C14 | H314 | 109.5° | 109.4° |
| H115 | C15 | H215 | 109.5° | 109.5° |
| H115 | C15 | H315 | 109.5° | 109.4° |
| H215 | C15 | H315 | 109.5° | 109.5° |
| H116 | C16 | H216 | 109.4° | 109.5° |
| H116 | C16 | H316 | 109.5° | 109.5° |
| H216 | C16 | H316 | 109.5° | 109.5° |
| H117 | C17 | H217 | 109.5° | 109.4° |
| H117 | C17 | H317 | 109.4° | 109.5° |
| H217 | C17 | H317 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C25 | C21 | H25 | 180.0° | 180.0° |
| O4 | C25 | C21 | C22 | 37.3° | 0.0° |
| O4 | C25 | C21 | C20 | 142.5° | 179.7° |
| C25 | C21 | C22 | C20 | 179.8° | 179.8° |
| C25 | C21 | C22 | C23 | 179.9° | 180.0° |
| C25 | C21 | C20 | C19 | 179.6° | 179.8° |
| C25 | C21 | C20 | H20 | 0.4° | 0.2° |
| C25 | C21 | C22 | H22 | 0.1° | 0.2° |
| C21 | C22 | C23 | H22 | 180.0° | 179.8° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C22 | C23 | C24 | 179.9° | 180.0° |
| C21 | C22 | C23 | C18 | 0.2° | 0.5° |
| C22 | C21 | C20 | H20 | 179.8° | 180.0° |
| C22 | C21 | C25 | H25 | 142.7° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.2° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C21 | C20 | C19 | H19 | 179.7° | 180.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C20 | C21 | C25 | H25 | 37.5° | 0.2° |
| C22 | C23 | C24 | O3 | 13.3° | 87.1° |
| C22 | C23 | C24 | C18 | 179.9° | 179.5° |
| C22 | C23 | C18 | C19 | 0.1° | 0.5° |
| C22 | C23 | C24 | O2 | 166.6° | 92.9° |
| C22 | C23 | C18 | C1 | 179.8° | 179.8° |
| C20 | C19 | C18 | C23 | 0.1° | 0.3° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C20 | C19 | C18 | C1 | 179.9° | 180.0° |
| O3 | C24 | C23 | O2 | 179.8° | 180.0° |
| O3 | C24 | C23 | C18 | 166.9° | 92.5° |
| C24 | C23 | C18 | C19 | 180.0° | 179.9° |
| C24 | C23 | C18 | C1 | 0.1° | 0.3° |
| C24 | C23 | C22 | H22 | 0.1° | 0.2° |
| C23 | C18 | C19 | C1 | 179.9° | 179.6° |
| C18 | C23 | C24 | O2 | 13.3° | 87.6° |
| C23 | C18 | C1 | C2 | 105.3° | 119.8° |
| C23 | C18 | C1 | C5 | 74.7° | 119.1° |
| C23 | C18 | C19 | H19 | 179.9° | 179.8° |
| C18 | C23 | C22 | H22 | 179.8° | 179.7° |
| C19 | C18 | C1 | C2 | 74.8° | 59.8° |
| C19 | C18 | C1 | C5 | 105.2° | 61.2° |
| C18 | C19 | C20 | H20 | 179.7° | 179.9° |
| C18 | C1 | C2 | C10 | 0.2° | 77.9° |
| C18 | C1 | C2 | C5 | 180.0° | 120.2° |
| C18 | C1 | C2 | C3 | 179.7° | 102.2° |
| C18 | C1 | C5 | C9 | 0.1° | 77.8° |
| C18 | C1 | C5 | C4 | 179.9° | 102.3° |
| C1 | C18 | C19 | H19 | 0.1° | 0.1° |
| C11 | C10 | C2 | H10 | 180.0° | 180.0° |
| C11 | C10 | C2 | C1 | 179.6° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C2 | C3 | 0.3° | 0.1° |
| C10 | C11 | C12 | N1 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C2 | C1 | C3 | 179.9° | 179.9° |
| C10 | C2 | C1 | C5 | 179.9° | 161.9° |
| C2 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C2 | C3 | C13 | 0.4° | 0.1° |
| C10 | C2 | C3 | O1 | 179.7° | 179.9° |
| C2 | C10 | C11 | H11 | 179.9° | 179.9° |
| C2 | C1 | C5 | C9 | 180.0° | 162.0° |
| C2 | C1 | C5 | C4 | 0.1° | 18.0° |
| C1 | C2 | C3 | C13 | 179.5° | 180.0° |
| C1 | C2 | C3 | O1 | 0.4° | 0.0° |
| C1 | C2 | C10 | H10 | 0.4° | 0.0° |
| C5 | C1 | C2 | C3 | 0.2° | 18.0° |
| C1 | C5 | C9 | C4 | 179.9° | 180.0° |
| C1 | C5 | C9 | C8 | 179.7° | 179.9° |
| C1 | C5 | C4 | O1 | 0.3° | 0.1° |
| C1 | C5 | C4 | C6 | 179.8° | 180.0° |
| C1 | C5 | C9 | H9 | 0.2° | 0.0° |
| C11 | C12 | N1 | C17 | 0.2° | 180.0° |
| C11 | C12 | N1 | C13 | 179.9° | 180.0° |
| C11 | C12 | C13 | C3 | 0.2° | 0.1° |
| C11 | C12 | N1 | C16 | 179.8° | 0.0° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C2 | C3 | C13 | C12 | 0.2° | 0.1° |
| C2 | C3 | C13 | O1 | 179.9° | 180.0° |
| C2 | C3 | O1 | C4 | 0.2° | 20.8° |
| C3 | C2 | C10 | H10 | 179.7° | 180.0° |
| C2 | C3 | C13 | H13 | 179.8° | 180.0° |
| C5 | C9 | C8 | H9 | 180.0° | 180.0° |
| C5 | C9 | C8 | C7 | 0.0° | 0.1° |
| C9 | C5 | C4 | O1 | 179.9° | 179.9° |
| C9 | C5 | C4 | C6 | 0.1° | 0.0° |
| C5 | C9 | C8 | H8 | 180.0° | 179.9° |
| C8 | C9 | C5 | C4 | 0.1° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.2° | 0.2° |
| C9 | C8 | C7 | N2 | 179.8° | 180.0° |
| C5 | C4 | O1 | C3 | 0.1° | 20.8° |
| C5 | C4 | O1 | C6 | 179.9° | 179.9° |
| C5 | C4 | C6 | C7 | 0.1° | 0.2° |
| C5 | C4 | C6 | H6 | 179.9° | 180.0° |
| C4 | C5 | C9 | H9 | 179.9° | 180.0° |
| C17 | N1 | C12 | C16 | 180.0° | 180.0° |
| C17 | N1 | C12 | C13 | 179.9° | 0.0° |
| C17 | N1 | C16 | H116 | 37.9° | 90.0° |
| C17 | N1 | C16 | H216 | 157.9° | 30.0° |
| C17 | N1 | C16 | H316 | 82.1° | 150.0° |
| N1 | C17 | H117 | H217 | 120.0° | 119.9° |
| N1 | C17 | H117 | H317 | 120.0° | 120.0° |
| N1 | C17 | H217 | H317 | 120.0° | 120.0° |
| N1 | C12 | C13 | C3 | 179.7° | 179.9° |
| N1 | C12 | C11 | H11 | 0.4° | 0.0° |
| N1 | C12 | C13 | H13 | 0.3° | 0.0° |
| C12 | N1 | C16 | H116 | 142.1° | 90.0° |
| C12 | N1 | C16 | H216 | 22.2° | 150.0° |
| C12 | N1 | C16 | H316 | 97.9° | 30.0° |
| C12 | N1 | C17 | H117 | 23.0° | 90.0° |
| C12 | N1 | C17 | H217 | 97.0° | 30.0° |
| C12 | N1 | C17 | H317 | 143.0° | 150.0° |
| C12 | C13 | C3 | H13 | 180.0° | 179.9° |
| C12 | C13 | C3 | O1 | 179.9° | 179.9° |
| C13 | C12 | N1 | C16 | 0.2° | 180.0° |
| C13 | C12 | C11 | H11 | 179.6° | 179.9° |
| C8 | C7 | C6 | C4 | 0.2° | 0.2° |
| C8 | C7 | C6 | N2 | 180.0° | 179.8° |
| C8 | C7 | N2 | C15 | 0.3° | 179.9° |
| C8 | C7 | N2 | C14 | 179.9° | 0.2° |
| C8 | C7 | C6 | H6 | 179.8° | 179.9° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C13 | C3 | O1 | C4 | 179.7° | 159.3° |
| C3 | O1 | C4 | C6 | 180.0° | 159.3° |
| O1 | C3 | C13 | H13 | 0.1° | 0.0° |
| N1 | C16 | H116 | H216 | 120.0° | 120.0° |
| N1 | C16 | H116 | H316 | 120.0° | 120.0° |
| N1 | C16 | H216 | H316 | 120.0° | 120.0° |
| C16 | N1 | C17 | H117 | 157.0° | 90.0° |
| C16 | N1 | C17 | H217 | 83.0° | 150.1° |
| C16 | N1 | C17 | H317 | 37.0° | 30.0° |
| O1 | C4 | C6 | C7 | 180.0° | 180.0° |
| O1 | C4 | C6 | H6 | 0.1° | 0.1° |
| C4 | C6 | C7 | H6 | 180.0° | 179.9° |
| C4 | C6 | C7 | N2 | 179.8° | 180.0° |
| C6 | C7 | N2 | C15 | 179.7° | 0.1° |
| C6 | C7 | N2 | C14 | 0.1° | 180.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C7 | N2 | C15 | C14 | 179.8° | 180.0° |
| C7 | N2 | C14 | H114 | 37.7° | 180.0° |
| C7 | N2 | C14 | H214 | 157.8° | 60.0° |
| C7 | N2 | C14 | H314 | 82.2° | 59.9° |
| C7 | N2 | C15 | H115 | 166.0° | 90.0° |
| C7 | N2 | C15 | H215 | 74.0° | 30.0° |
| C7 | N2 | C15 | H315 | 46.0° | 150.1° |
| N2 | C7 | C6 | H6 | 0.3° | 0.1° |
| N2 | C7 | C8 | H8 | 0.2° | 0.2° |
| C15 | N2 | C14 | H114 | 142.1° | 0.0° |
| C15 | N2 | C14 | H214 | 22.0° | 120.0° |
| C15 | N2 | C14 | H314 | 98.0° | 120.0° |
| N2 | C15 | H115 | H215 | 120.0° | 120.0° |
| N2 | C15 | H115 | H315 | 120.0° | 119.9° |
| N2 | C15 | H215 | H315 | 120.0° | 120.0° |
| N2 | C14 | H114 | H214 | 120.0° | 120.0° |
| N2 | C14 | H114 | H314 | 120.0° | 120.0° |
| N2 | C14 | H214 | H314 | 120.0° | 119.9° |
| C14 | N2 | C15 | H115 | 14.2° | 90.0° |
| C14 | N2 | C15 | H215 | 105.8° | 150.0° |
| C14 | N2 | C15 | H315 | 134.2° | 30.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H114 | C14 | H214 | H314 | 120.0° | 120.1° |
| H115 | C15 | H215 | H315 | 120.0° | 120.0° |
| H116 | C16 | H216 | H316 | 120.0° | 120.0° |
| H117 | C17 | H217 | H317 | 119.9° | 120.0° |
| H19 | C19 | C20 | H20 | 0.3° | 0.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
