466
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C14 | sing | 1.48Å | 1.52Å | |
| C14 | N3 | sing | 1.35Å | 1.33Å | |
| C14 | O1 | doub | 1.22Å | 1.21Å | |
| N3 | C5 | sing | 1.40Å | 1.37Å | |
| C5 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.46Å | 1.39Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C7 | sing | 1.37Å | 1.32Å | Aromatic |
| C4 | C3 | sing | 1.36Å | 1.40Å | Aromatic |
| C7 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C11 | sing | 1.48Å | 1.48Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | O2 | sing | 1.36Å | 1.37Å | |
| C13 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | C21 | sing | 1.43Å | 1.42Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C15 | C16 | 119.0° | 120.3° |
| C15 | C20 | C19 | 120.5° | 120.2° |
| C15 | C20 | H13 | 119.7° | 120.0° |
| C20 | C15 | H9 | 120.5° | 119.9° |
| C15 | C16 | C17 | 120.5° | 120.1° |
| C15 | C16 | H10 | 119.8° | 120.0° |
| C16 | C15 | H9 | 120.5° | 119.8° |
| C20 | C19 | C18 | 121.0° | 119.9° |
| C20 | C19 | H12 | 119.5° | 120.1° |
| C19 | C20 | H13 | 119.7° | 119.9° |
| C16 | C17 | C18 | 121.0° | 119.9° |
| C16 | C17 | H11 | 119.5° | 120.0° |
| C17 | C16 | H10 | 119.7° | 119.9° |
| C19 | C18 | C17 | 117.9° | 119.7° |
| C19 | C18 | C14 | 122.4° | 120.2° |
| C18 | C19 | H12 | 119.5° | 120.1° |
| C17 | C18 | C14 | 119.7° | 120.2° |
| C18 | C17 | H11 | 119.5° | 120.1° |
| C18 | C14 | N3 | 120.6° | 120.0° |
| C18 | C14 | O1 | 118.1° | 120.0° |
| N3 | C14 | O1 | 121.3° | 120.0° |
| C14 | N3 | C5 | 128.5° | 120.0° |
| C14 | N3 | HN3 | 115.7° | 120.0° |
| N3 | C5 | N1 | 115.7° | 126.1° |
| N3 | C5 | C6 | 132.4° | 126.2° |
| C5 | N3 | HN3 | 115.8° | 120.0° |
| N1 | C5 | C6 | 111.9° | 107.7° |
| C5 | N1 | N2 | 102.8° | 110.1° |
| C5 | C6 | C4 | 135.6° | 133.8° |
| C5 | C6 | C7 | 105.9° | 106.3° |
| N1 | N2 | C7 | 113.5° | 109.1° |
| N1 | N2 | H4 | 123.3° | 125.4° |
| C4 | C6 | C7 | 118.5° | 119.9° |
| C6 | C4 | C3 | 119.3° | 120.0° |
| C6 | C4 | H3 | 120.4° | 120.0° |
| C6 | C7 | N2 | 106.0° | 106.8° |
| C6 | C7 | C1 | 122.1° | 119.6° |
| N2 | C7 | C1 | 132.0° | 133.6° |
| C7 | N2 | H4 | 123.3° | 125.4° |
| C4 | C3 | C2 | 121.6° | 120.5° |
| C3 | C4 | H3 | 120.4° | 120.1° |
| C4 | C3 | H2 | 119.2° | 119.7° |
| C7 | C1 | C2 | 119.6° | 119.7° |
| C7 | C1 | H1 | 120.2° | 120.2° |
| C3 | C2 | C1 | 118.9° | 120.4° |
| C3 | C2 | C11 | 119.8° | 119.9° |
| C2 | C3 | H2 | 119.2° | 119.8° |
| C1 | C2 | C11 | 121.3° | 119.8° |
| C2 | C1 | H1 | 120.2° | 120.2° |
| C2 | C11 | C12 | 122.6° | 120.1° |
| C2 | C11 | C10 | 118.4° | 120.2° |
| C12 | C11 | C10 | 119.0° | 119.8° |
| C11 | C12 | C13 | 121.0° | 119.8° |
| C11 | C12 | H7 | 119.5° | 120.0° |
| C11 | C10 | C9 | 120.5° | 120.0° |
| C11 | C10 | H6 | 119.7° | 120.0° |
| C12 | C13 | O2 | 118.2° | 120.0° |
| C12 | C13 | C8 | 119.5° | 120.0° |
| C13 | C12 | H7 | 119.5° | 120.1° |
| C10 | C9 | C8 | 120.1° | 120.2° |
| C9 | C10 | H6 | 119.7° | 120.0° |
| C10 | C9 | H5 | 119.9° | 119.9° |
| O2 | C13 | C8 | 122.3° | 120.0° |
| C13 | O2 | C21 | 122.1° | 117.0° |
| C13 | C8 | C9 | 119.8° | 120.2° |
| C13 | C8 | H14 | 120.1° | 119.9° |
| C8 | C9 | H5 | 120.0° | 119.9° |
| C9 | C8 | H14 | 120.1° | 119.9° |
| O2 | C21 | C22 | 111.3° | 109.5° |
| O2 | C21 | H15 | 109.0° | 109.5° |
| O2 | C21 | H16 | 109.0° | 109.5° |
| C22 | C21 | H15 | 109.0° | 109.5° |
| C22 | C21 | H16 | 109.0° | 109.4° |
| C21 | C22 | H18 | 109.5° | 109.5° |
| C21 | C22 | H17 | 109.5° | 109.5° |
| C21 | C22 | H19 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.5° |
| H18 | C22 | H17 | 109.5° | 109.5° |
| H18 | C22 | H19 | 109.5° | 109.4° |
| H17 | C22 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C15 | C16 | H9 | 180.0° | 179.7° |
| C15 | C20 | C19 | H13 | 180.0° | 180.0° |
| C20 | C15 | C16 | C17 | 0.2° | 0.3° |
| C15 | C20 | C19 | C18 | 0.3° | 0.0° |
| C20 | C15 | C16 | H10 | 179.9° | 179.7° |
| C15 | C20 | C19 | H12 | 179.7° | 180.0° |
| C16 | C15 | C20 | C19 | 0.0° | 0.3° |
| C15 | C16 | C17 | H10 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.1° |
| C15 | C16 | C17 | H11 | 179.4° | 179.9° |
| C16 | C15 | C20 | H13 | 180.0° | 179.7° |
| C20 | C19 | C18 | H12 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.8° | 0.2° |
| C20 | C19 | C18 | C14 | 179.9° | 180.0° |
| C19 | C20 | C15 | H9 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.9° | 0.2° |
| C16 | C17 | C18 | H11 | 180.0° | 180.0° |
| C16 | C17 | C18 | C14 | 179.8° | 180.0° |
| C17 | C16 | C15 | H9 | 179.8° | 180.0° |
| C19 | C18 | C17 | C14 | 179.3° | 179.8° |
| C19 | C18 | C14 | N3 | 11.9° | 0.2° |
| C19 | C18 | C14 | O1 | 166.7° | 179.5° |
| C19 | C18 | C17 | H11 | 179.1° | 179.8° |
| C18 | C19 | C20 | H13 | 179.7° | 180.0° |
| C17 | C18 | C14 | N3 | 167.4° | 180.0° |
| C17 | C18 | C14 | O1 | 14.0° | 0.3° |
| C18 | C17 | C16 | H10 | 179.4° | 180.0° |
| C17 | C18 | C19 | H12 | 179.2° | 179.7° |
| C18 | C14 | N3 | O1 | 178.6° | 179.7° |
| C18 | C14 | N3 | C5 | 175.8° | 179.7° |
| C14 | C18 | C17 | H11 | 0.2° | 0.0° |
| C14 | C18 | C19 | H12 | 0.1° | 0.1° |
| C18 | C14 | N3 | HN3 | 4.2° | 0.3° |
| C14 | N3 | C5 | HN3 | 180.0° | 179.9° |
| C14 | N3 | C5 | N1 | 177.6° | 0.1° |
| C14 | N3 | C5 | C6 | 4.5° | 179.8° |
| O1 | C14 | N3 | C5 | 5.6° | 0.0° |
| O1 | C14 | N3 | HN3 | 174.4° | 180.0° |
| N3 | C5 | N1 | C6 | 178.4° | 179.7° |
| N3 | C5 | N1 | N2 | 179.5° | 179.9° |
| N3 | C5 | C6 | C4 | 2.3° | 0.0° |
| N3 | C5 | C6 | C7 | 179.6° | 179.9° |
| N1 | C5 | C6 | C4 | 179.7° | 179.8° |
| N1 | C5 | C6 | C7 | 1.6° | 0.2° |
| C5 | N1 | N2 | C7 | 0.3° | 0.4° |
| N1 | C5 | N3 | HN3 | 2.4° | 180.0° |
| C5 | N1 | N2 | H4 | 179.7° | 179.8° |
| C6 | C5 | N1 | N2 | 1.1° | 0.3° |
| C5 | C6 | C4 | C7 | 178.0° | 179.9° |
| C5 | C6 | C7 | N2 | 1.3° | 0.0° |
| C5 | C6 | C4 | C3 | 179.2° | 180.0° |
| C5 | C6 | C7 | C1 | 179.5° | 180.0° |
| C6 | C5 | N3 | HN3 | 175.5° | 0.3° |
| C5 | C6 | C4 | H3 | 0.8° | 0.1° |
| N1 | N2 | C7 | C6 | 0.7° | 0.2° |
| N1 | N2 | C7 | H4 | 180.0° | 179.9° |
| N1 | N2 | C7 | C1 | 179.8° | 179.8° |
| C4 | C6 | C7 | N2 | 179.8° | 180.0° |
| C6 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C6 | C7 | C1 | 0.9° | 0.0° |
| C6 | C4 | C3 | C2 | 1.3° | 0.0° |
| C6 | C4 | C3 | H2 | 178.7° | 180.0° |
| C6 | C7 | N2 | C1 | 179.1° | 180.0° |
| C7 | C6 | C4 | C3 | 1.2° | 0.0° |
| C6 | C7 | C1 | C2 | 0.6° | 0.0° |
| C6 | C7 | N2 | H4 | 179.3° | 179.9° |
| C6 | C7 | C1 | H1 | 179.4° | 179.9° |
| C7 | C6 | C4 | H3 | 178.8° | 180.0° |
| N2 | C7 | C1 | C2 | 179.6° | 180.0° |
| N2 | C7 | C1 | H1 | 0.4° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.9° | 0.0° |
| C4 | C3 | C2 | C11 | 179.3° | 180.0° |
| C7 | C1 | C2 | C3 | 0.6° | 0.0° |
| C7 | C1 | C2 | H1 | 180.0° | 180.0° |
| C7 | C1 | C2 | C11 | 178.9° | 180.0° |
| C1 | C7 | N2 | H4 | 0.2° | 0.0° |
| C3 | C2 | C1 | C11 | 178.3° | 179.9° |
| C3 | C2 | C11 | C12 | 138.7° | 0.1° |
| C3 | C2 | C11 | C10 | 42.7° | 179.7° |
| C3 | C2 | C1 | H1 | 179.4° | 179.9° |
| C2 | C3 | C4 | H3 | 178.7° | 180.0° |
| C1 | C2 | C11 | C12 | 42.9° | 180.0° |
| C1 | C2 | C11 | C10 | 135.6° | 0.2° |
| C1 | C2 | C3 | H2 | 179.1° | 180.0° |
| C2 | C11 | C12 | C10 | 178.5° | 179.8° |
| C2 | C11 | C12 | C13 | 179.7° | 180.0° |
| C2 | C11 | C10 | C9 | 179.4° | 180.0° |
| C11 | C2 | C1 | H1 | 1.1° | 0.0° |
| C11 | C2 | C3 | H2 | 0.7° | 0.0° |
| C2 | C11 | C10 | H6 | 0.6° | 0.0° |
| C2 | C11 | C12 | H7 | 0.3° | 0.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.8° | 0.2° |
| C11 | C12 | C13 | O2 | 179.5° | 180.0° |
| C11 | C12 | C13 | C8 | 1.0° | 0.0° |
| C12 | C11 | C10 | H6 | 179.2° | 179.7° |
| C10 | C11 | C12 | C13 | 1.2° | 0.2° |
| C11 | C10 | C9 | H6 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.2° | 0.1° |
| C11 | C10 | C9 | H5 | 179.7° | 180.0° |
| C10 | C11 | C12 | H7 | 178.9° | 179.8° |
| C12 | C13 | O2 | C8 | 179.5° | 180.0° |
| C12 | C13 | C8 | C9 | 0.4° | 0.3° |
| C12 | C13 | O2 | C21 | 177.6° | 180.0° |
| C12 | C13 | C8 | H14 | 179.6° | 180.0° |
| C10 | C9 | C8 | C13 | 0.1° | 0.3° |
| C10 | C9 | C8 | H5 | 180.0° | 179.9° |
| C10 | C9 | C8 | H14 | 179.9° | 179.9° |
| O2 | C13 | C8 | C9 | 179.9° | 179.7° |
| C13 | O2 | C21 | C22 | 179.6° | 180.0° |
| O2 | C13 | C12 | H7 | 0.4° | 0.0° |
| O2 | C13 | C8 | H14 | 0.1° | 0.0° |
| C13 | O2 | C21 | H15 | 59.3° | 60.0° |
| C13 | O2 | C21 | H16 | 60.1° | 60.0° |
| C13 | C8 | C9 | H14 | 180.0° | 179.7° |
| C8 | C13 | O2 | C21 | 1.9° | 0.0° |
| C13 | C8 | C9 | H5 | 179.9° | 179.7° |
| C8 | C13 | C12 | H7 | 179.0° | 180.0° |
| C8 | C9 | C10 | H6 | 179.7° | 180.0° |
| O2 | C21 | C22 | H15 | 120.3° | 120.0° |
| O2 | C21 | C22 | H16 | 120.3° | 120.0° |
| O2 | C21 | H15 | H16 | 119.1° | 120.0° |
| O2 | C21 | C22 | H18 | 180.0° | 60.0° |
| O2 | C21 | C22 | H17 | 60.0° | 60.0° |
| O2 | C21 | C22 | H19 | 60.0° | 180.0° |
| C22 | C21 | H15 | H16 | 119.2° | 119.9° |
| C21 | C22 | H18 | H17 | 120.0° | 120.0° |
| C21 | C22 | H18 | H19 | 120.0° | 120.0° |
| C21 | C22 | H17 | H19 | 119.9° | 120.1° |
| H11 | C17 | C16 | H10 | 0.6° | 0.0° |
| H10 | C16 | C15 | H9 | 0.2° | 0.0° |
| H12 | C19 | C20 | H13 | 0.3° | 0.0° |
| H13 | C20 | C15 | H9 | 0.0° | 0.0° |
| H3 | C4 | C3 | H2 | 1.3° | 0.0° |
| H6 | C10 | C9 | H5 | 0.3° | 0.1° |
| H5 | C9 | C8 | H14 | 0.1° | 0.0° |
| H15 | C21 | C22 | H18 | 59.7° | 180.0° |
| H15 | C21 | C22 | H17 | 179.7° | 60.1° |
| H15 | C21 | C22 | H19 | 60.3° | 60.0° |
| H16 | C21 | C22 | H18 | 59.7° | 60.0° |
| H16 | C21 | C22 | H17 | 60.3° | 180.0° |
| H16 | C21 | C22 | H19 | 179.7° | 60.0° |
| H18 | C22 | H17 | H19 | 120.0° | 119.9° |
