53K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C22 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| O1 | C7 | sing | 1.36Å | 1.37Å | |
| O1 | C8 | sing | 1.36Å | 1.38Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C13 | sing | 1.35Å | 1.34Å | Aromatic |
| N1 | N3 | sing | 1.29Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.37Å | 1.40Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.40Å | |
| C14 | N2 | sing | 1.34Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C22 | C21 | 120.0° | 120.1° |
| O2 | C22 | C8 | 119.1° | 120.1° |
| C22 | O2 | H9 | 109.5° | 114.0° |
| C1 | C2 | C3 | 121.3° | 120.0° |
| C1 | C2 | C7 | 118.2° | 120.1° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C2 | C1 | H13 | 109.4° | 109.5° |
| C3 | C2 | C7 | 120.4° | 119.9° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C2 | C3 | H10 | 120.0° | 120.0° |
| C2 | C7 | O1 | 117.2° | 120.0° |
| C2 | C7 | C6 | 120.5° | 119.9° |
| C3 | C4 | C5 | 119.2° | 120.1° |
| C3 | C4 | H1 | 120.4° | 120.0° |
| C4 | C3 | H10 | 120.0° | 119.9° |
| C21 | C22 | C8 | 120.9° | 119.8° |
| C22 | C21 | C11 | 119.9° | 120.0° |
| C22 | C21 | H8 | 120.0° | 120.0° |
| C22 | C8 | O1 | 118.6° | 120.1° |
| C22 | C8 | C9 | 119.5° | 119.8° |
| C7 | O1 | C8 | 123.8° | 118.0° |
| O1 | C7 | C6 | 122.3° | 120.1° |
| O1 | C8 | C9 | 121.9° | 120.1° |
| C7 | C6 | C5 | 119.3° | 120.0° |
| C7 | C6 | H3 | 120.4° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C5 | C4 | H1 | 120.4° | 119.9° |
| C4 | C5 | H2 | 119.6° | 120.0° |
| C21 | C11 | C12 | 119.6° | 119.9° |
| C21 | C11 | C10 | 119.5° | 120.2° |
| C11 | C21 | H8 | 120.1° | 120.0° |
| C8 | C9 | C10 | 119.6° | 120.0° |
| C8 | C9 | H14 | 120.2° | 120.0° |
| C6 | C5 | H2 | 119.7° | 120.0° |
| C5 | C6 | H3 | 120.4° | 120.0° |
| C12 | C11 | C10 | 120.9° | 119.9° |
| C11 | C12 | N1 | 110.0° | 109.4° |
| C11 | C12 | H15 | 109.3° | 109.5° |
| C11 | C12 | H16 | 109.3° | 109.5° |
| C11 | C10 | C9 | 120.5° | 120.2° |
| C11 | C10 | H4 | 119.7° | 119.9° |
| C9 | C10 | H4 | 119.8° | 119.9° |
| C10 | C9 | H14 | 120.2° | 120.0° |
| C12 | N1 | C13 | 132.9° | 125.7° |
| C12 | N1 | N3 | 116.1° | 125.8° |
| N1 | C12 | H15 | 109.3° | 109.4° |
| N1 | C12 | H16 | 109.3° | 109.5° |
| C13 | N1 | N3 | 111.0° | 108.5° |
| N1 | C13 | C14 | 107.1° | 106.1° |
| N1 | C13 | H5 | 126.5° | 127.0° |
| N1 | N3 | N2 | 104.8° | 110.5° |
| C13 | C14 | C15 | 122.3° | 126.9° |
| C13 | C14 | N2 | 108.8° | 106.2° |
| C14 | C13 | H5 | 126.4° | 127.0° |
| N3 | N2 | C14 | 108.3° | 108.7° |
| C17 | C16 | C15 | 119.2° | 119.9° |
| C16 | C17 | C18 | 120.6° | 120.1° |
| C16 | C17 | H6 | 119.7° | 120.0° |
| C17 | C16 | H19 | 120.4° | 120.0° |
| C16 | C15 | C14 | 119.7° | 120.1° |
| C16 | C15 | C20 | 120.0° | 119.7° |
| C15 | C16 | H19 | 120.4° | 120.1° |
| C15 | C14 | N2 | 124.1° | 126.9° |
| C14 | C15 | C20 | 120.4° | 120.1° |
| C17 | C18 | C19 | 120.0° | 120.2° |
| C18 | C17 | H6 | 119.7° | 119.9° |
| C17 | C18 | H18 | 120.0° | 119.9° |
| C15 | C20 | C19 | 120.7° | 119.9° |
| C15 | C20 | H7 | 119.7° | 120.1° |
| C18 | C19 | C20 | 119.5° | 120.1° |
| C18 | C19 | H17 | 120.2° | 120.0° |
| C19 | C18 | H18 | 120.0° | 119.9° |
| C19 | C20 | H7 | 119.7° | 120.0° |
| C20 | C19 | H17 | 120.3° | 119.9° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C22 | C21 | C8 | 179.0° | 179.9° |
| O2 | C22 | C8 | O1 | 1.6° | 0.2° |
| O2 | C22 | C21 | C11 | 179.6° | 180.0° |
| O2 | C22 | C8 | C9 | 179.6° | 180.0° |
| O2 | C22 | C21 | H8 | 0.4° | 0.0° |
| C1 | C2 | C3 | C7 | 179.9° | 179.6° |
| C1 | C2 | C3 | C4 | 179.9° | 179.9° |
| C1 | C2 | C7 | O1 | 0.3° | 0.2° |
| C1 | C2 | C7 | C6 | 180.0° | 179.8° |
| C1 | C2 | C3 | H10 | 0.1° | 0.4° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.1° |
| C2 | C1 | H12 | H13 | 119.9° | 120.0° |
| C2 | C3 | C4 | H10 | 180.0° | 179.5° |
| C3 | C2 | C7 | O1 | 179.9° | 179.8° |
| C3 | C2 | C7 | C6 | 0.1° | 0.2° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C2 | C3 | C4 | H1 | 180.0° | 179.8° |
| C3 | C2 | C1 | H11 | 89.9° | 90.0° |
| C3 | C2 | C1 | H12 | 150.1° | 150.0° |
| C3 | C2 | C1 | H13 | 30.1° | 30.0° |
| C7 | C2 | C3 | C4 | 0.0° | 0.5° |
| C2 | C7 | O1 | C6 | 179.7° | 180.0° |
| C2 | C7 | O1 | C8 | 173.6° | 174.6° |
| C2 | C7 | C6 | C5 | 0.1° | 0.1° |
| C2 | C7 | C6 | H3 | 179.9° | 180.0° |
| C7 | C2 | C3 | H10 | 179.9° | 180.0° |
| C7 | C2 | C1 | H11 | 89.9° | 90.4° |
| C7 | C2 | C1 | H12 | 30.1° | 29.5° |
| C7 | C2 | C1 | H13 | 150.0° | 149.5° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H2 | 179.9° | 179.8° |
| C21 | C22 | C8 | O1 | 179.4° | 179.7° |
| C22 | C21 | C11 | H8 | 180.0° | 180.0° |
| C21 | C22 | C8 | C9 | 1.4° | 0.0° |
| C22 | C21 | C11 | C12 | 179.2° | 180.0° |
| C22 | C21 | C11 | C10 | 0.4° | 0.0° |
| C21 | C22 | O2 | H9 | 180.0° | 90.0° |
| C22 | C8 | O1 | C7 | 100.0° | 85.4° |
| C22 | C8 | O1 | C9 | 177.9° | 179.8° |
| C8 | C22 | C21 | C11 | 0.6° | 0.0° |
| C22 | C8 | C9 | C10 | 1.2° | 0.0° |
| C8 | C22 | C21 | H8 | 179.4° | 179.9° |
| C8 | C22 | O2 | H9 | 1.0° | 89.9° |
| C22 | C8 | C9 | H14 | 178.8° | 179.9° |
| C7 | O1 | C8 | C9 | 82.2° | 94.3° |
| O1 | C7 | C6 | C5 | 179.8° | 180.0° |
| O1 | C7 | C6 | H3 | 0.1° | 0.0° |
| C8 | O1 | C7 | C6 | 6.1° | 5.3° |
| O1 | C8 | C9 | C10 | 179.1° | 179.8° |
| O1 | C8 | C9 | H14 | 0.9° | 0.3° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H10 | 180.0° | 180.0° |
| C21 | C11 | C12 | C10 | 178.8° | 180.0° |
| C21 | C11 | C10 | C9 | 0.5° | 0.0° |
| C21 | C11 | C12 | N1 | 125.7° | 90.0° |
| C21 | C11 | C10 | H4 | 179.5° | 180.0° |
| C21 | C11 | C12 | H15 | 5.6° | 29.9° |
| C21 | C11 | C12 | H16 | 114.3° | 150.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | H14 | 180.0° | 179.9° |
| C8 | C9 | C10 | H4 | 179.7° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 179.3° | 179.9° |
| C11 | C12 | N1 | H15 | 120.1° | 119.9° |
| C11 | C12 | N1 | H16 | 120.1° | 120.0° |
| C11 | C12 | N1 | C13 | 66.6° | 125.0° |
| C11 | C12 | N1 | N3 | 114.3° | 54.7° |
| C12 | C11 | C10 | H4 | 0.7° | 0.1° |
| C12 | C11 | C21 | H8 | 0.8° | 0.0° |
| C11 | C12 | H15 | H16 | 119.7° | 120.0° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | N1 | 55.5° | 90.0° |
| C10 | C11 | C21 | H8 | 179.6° | 180.0° |
| C11 | C10 | C9 | H14 | 179.7° | 180.0° |
| C10 | C11 | C12 | H15 | 175.6° | 150.0° |
| C10 | C11 | C12 | H16 | 64.5° | 30.0° |
| C12 | N1 | C13 | N3 | 179.2° | 179.8° |
| C12 | N1 | C13 | C14 | 179.1° | 179.8° |
| C12 | N1 | N3 | N2 | 180.0° | 179.8° |
| C12 | N1 | C13 | H5 | 0.9° | 0.3° |
| N1 | C12 | H15 | H16 | 119.7° | 120.0° |
| N1 | C13 | C14 | H5 | 180.0° | 180.0° |
| C13 | N1 | N3 | N2 | 0.6° | 0.0° |
| N1 | C13 | C14 | C15 | 155.7° | 180.0° |
| N1 | C13 | C14 | N2 | 0.7° | 0.0° |
| C13 | N1 | C12 | H15 | 53.6° | 115.0° |
| C13 | N1 | C12 | H16 | 173.4° | 5.0° |
| N3 | N1 | C13 | C14 | 0.0° | 0.0° |
| N1 | N3 | N2 | C14 | 1.1° | 0.0° |
| N3 | N1 | C13 | H5 | 179.9° | 179.9° |
| N3 | N1 | C12 | H15 | 125.6° | 65.2° |
| N3 | N1 | C12 | H16 | 5.8° | 174.7° |
| C13 | C14 | N2 | N3 | 1.1° | 0.0° |
| C13 | C14 | C15 | C16 | 59.9° | 0.4° |
| C13 | C14 | C15 | N2 | 152.7° | 180.0° |
| C13 | C14 | C15 | C20 | 119.8° | 180.0° |
| N3 | N2 | C14 | C15 | 154.7° | 180.0° |
| C17 | C16 | C15 | H19 | 180.0° | 179.4° |
| C17 | C16 | C15 | C14 | 179.6° | 179.8° |
| C16 | C17 | C18 | H6 | 180.0° | 179.7° |
| C17 | C16 | C15 | C20 | 0.1° | 0.6° |
| C16 | C17 | C18 | C19 | 0.1° | 0.2° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C16 | C15 | C14 | C20 | 179.7° | 179.6° |
| C16 | C15 | C14 | N2 | 92.8° | 179.7° |
| C15 | C16 | C17 | C18 | 0.2° | 0.6° |
| C16 | C15 | C20 | C19 | 0.1° | 0.4° |
| C15 | C16 | C17 | H6 | 179.8° | 179.7° |
| C16 | C15 | C20 | H7 | 179.9° | 179.7° |
| C14 | C15 | C20 | C19 | 179.8° | 180.0° |
| C15 | C14 | C13 | H5 | 24.3° | 0.1° |
| C14 | C15 | C20 | H7 | 0.2° | 0.1° |
| C14 | C15 | C16 | H19 | 0.3° | 0.4° |
| N2 | C14 | C15 | C20 | 87.4° | 0.1° |
| N2 | C14 | C13 | H5 | 179.3° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | H17 | 179.8° | 180.0° |
| C18 | C17 | C16 | H19 | 179.9° | 179.9° |
| C15 | C20 | C19 | C18 | 0.2° | 0.0° |
| C15 | C20 | C19 | H7 | 180.0° | 180.0° |
| C15 | C20 | C19 | H17 | 179.7° | 179.9° |
| C20 | C15 | C16 | H19 | 179.9° | 180.0° |
| C18 | C19 | C20 | H17 | 180.0° | 179.9° |
| C19 | C18 | C17 | H6 | 179.9° | 179.9° |
| C18 | C19 | C20 | H7 | 179.8° | 180.0° |
| C20 | C19 | C18 | H18 | 179.9° | 179.7° |
| H1 | C4 | C5 | H2 | 0.1° | 0.0° |
| H1 | C4 | C3 | H10 | 0.0° | 0.3° |
| H2 | C5 | C6 | H3 | 0.0° | 0.0° |
| H4 | C10 | C9 | H14 | 0.3° | 0.1° |
| H6 | C17 | C18 | H18 | 0.1° | 0.2° |
| H6 | C17 | C16 | H19 | 0.2° | 0.3° |
| H7 | C20 | C19 | H17 | 0.2° | 0.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H17 | C19 | C18 | H18 | 0.2° | 0.2° |
