A1E2G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.37Å | Aromatic |
| N2 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| C7 | C4 | sing | 1.51Å | 1.50Å | |
| C7 | C10 | sing | 1.46Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C9 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | N3 | sing | 1.40Å | 1.41Å | |
| N3 | C15 | sing | 1.35Å | 1.35Å | |
| O1 | C15 | doub | 1.22Å | 1.22Å | |
| C15 | C16 | sing | 1.48Å | 1.49Å | |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| C19 | F1 | sing | 1.35Å | 1.36Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| N3 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C8 | C7 | 110.1° | 109.9° |
| C8 | N2 | C9 | 109.1° | 109.9° |
| N2 | C8 | H20 | 124.9° | 125.1° |
| C8 | N2 | H22 | 125.4° | 125.1° |
| C8 | C7 | C4 | 128.6° | 126.4° |
| C8 | C7 | C10 | 106.0° | 107.0° |
| C7 | C8 | H20 | 125.0° | 125.0° |
| N2 | C9 | C14 | 130.6° | 133.4° |
| N2 | C9 | C10 | 107.3° | 107.1° |
| C9 | N2 | H22 | 125.5° | 125.0° |
| C6 | C5 | C4 | 110.0° | 109.3° |
| C5 | C6 | N1 | 111.5° | 109.5° |
| C6 | C5 | H16 | 109.4° | 109.5° |
| C6 | C5 | H17 | 109.3° | 109.5° |
| C5 | C6 | H18 | 109.0° | 109.5° |
| C5 | C6 | H19 | 108.9° | 109.5° |
| C5 | C4 | C7 | 113.5° | 109.6° |
| C5 | C4 | C3 | 108.4° | 109.2° |
| C5 | C4 | H15 | 107.2° | 109.5° |
| C4 | C5 | H16 | 109.3° | 109.5° |
| C4 | C5 | H17 | 109.4° | 109.5° |
| C6 | N1 | C1 | 109.7° | 111.0° |
| C6 | N1 | C2 | 111.6° | 111.2° |
| N1 | C6 | H18 | 108.9° | 109.5° |
| N1 | C6 | H19 | 109.0° | 109.5° |
| C1 | N1 | C2 | 109.8° | 111.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.4° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C2 | C3 | 111.4° | 109.5° |
| N1 | C2 | H9 | 109.0° | 109.5° |
| N1 | C2 | H10 | 109.0° | 109.5° |
| C4 | C7 | C10 | 125.4° | 126.5° |
| C7 | C4 | C3 | 113.0° | 109.5° |
| C7 | C4 | H15 | 107.2° | 109.5° |
| C7 | C10 | C9 | 107.5° | 106.1° |
| C7 | C10 | C11 | 133.1° | 133.9° |
| C4 | C3 | C2 | 109.9° | 109.3° |
| C4 | C3 | H13 | 109.4° | 109.5° |
| C4 | C3 | H14 | 109.4° | 109.5° |
| C3 | C4 | H15 | 107.2° | 109.5° |
| C3 | C2 | H9 | 109.0° | 109.5° |
| C3 | C2 | H10 | 109.0° | 109.4° |
| C2 | C3 | H13 | 109.4° | 109.5° |
| C2 | C3 | H14 | 109.4° | 109.5° |
| C14 | C9 | C10 | 122.0° | 119.5° |
| C9 | C14 | C13 | 117.6° | 120.0° |
| C9 | C14 | H6 | 121.2° | 120.0° |
| C9 | C10 | C11 | 119.4° | 120.0° |
| C14 | C13 | C12 | 120.9° | 120.6° |
| C14 | C13 | H5 | 119.5° | 119.6° |
| C13 | C14 | H6 | 121.2° | 120.0° |
| C10 | C11 | C12 | 118.0° | 119.6° |
| C10 | C11 | H4 | 121.0° | 120.2° |
| C13 | C12 | C11 | 122.1° | 120.2° |
| C13 | C12 | N3 | 122.1° | 119.9° |
| C12 | C13 | H5 | 119.6° | 119.7° |
| C11 | C12 | N3 | 115.7° | 119.9° |
| C12 | C11 | H4 | 121.0° | 120.2° |
| C12 | N3 | C15 | 129.7° | 120.0° |
| C12 | N3 | H23 | 115.2° | 120.0° |
| N3 | C15 | O1 | 123.8° | 120.0° |
| N3 | C15 | C16 | 115.3° | 120.0° |
| C15 | N3 | H23 | 115.2° | 120.0° |
| O1 | C15 | C16 | 120.8° | 120.0° |
| C15 | C16 | C17 | 120.8° | 120.1° |
| C15 | C16 | C21 | 120.2° | 120.1° |
| C17 | C16 | C21 | 119.1° | 119.8° |
| C16 | C17 | C18 | 120.6° | 119.9° |
| C16 | C17 | H7 | 119.7° | 120.0° |
| C16 | C21 | C20 | 120.7° | 119.9° |
| C16 | C21 | H12 | 119.7° | 120.1° |
| C17 | C18 | C19 | 118.3° | 120.1° |
| C18 | C17 | H7 | 119.7° | 120.0° |
| C17 | C18 | H8 | 120.9° | 119.9° |
| C21 | C20 | C19 | 118.2° | 120.1° |
| C21 | C20 | H11 | 120.9° | 119.9° |
| C20 | C21 | H12 | 119.6° | 120.1° |
| C18 | C19 | C20 | 123.1° | 120.3° |
| C18 | C19 | F1 | 118.5° | 119.8° |
| C19 | C18 | H8 | 120.9° | 120.0° |
| C20 | C19 | F1 | 118.4° | 119.9° |
| C19 | C20 | H11 | 120.9° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H16 | C5 | H17 | 109.5° | 109.5° |
| H18 | C6 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | C7 | H20 | 180.0° | 179.7° |
| C8 | N2 | C9 | H22 | 180.0° | 179.8° |
| N2 | C8 | C7 | C4 | 179.8° | 179.9° |
| N2 | C8 | C7 | C10 | 0.0° | 0.0° |
| C8 | N2 | C9 | C14 | 179.8° | 179.5° |
| C8 | N2 | C9 | C10 | 0.1° | 0.4° |
| C7 | C8 | N2 | C9 | 0.1° | 0.3° |
| C8 | C7 | C4 | C5 | 11.9° | 59.7° |
| C8 | C7 | C4 | C10 | 179.8° | 179.9° |
| C8 | C7 | C4 | C3 | 112.0° | 60.1° |
| C8 | C7 | C10 | C9 | 0.0° | 0.2° |
| C8 | C7 | C10 | C11 | 179.9° | 180.0° |
| C8 | C7 | C4 | H15 | 130.2° | 179.8° |
| C7 | C8 | N2 | H22 | 179.9° | 180.0° |
| N2 | C9 | C10 | C7 | 0.1° | 0.4° |
| N2 | C9 | C14 | C10 | 179.9° | 179.0° |
| N2 | C9 | C14 | C13 | 179.9° | 179.6° |
| N2 | C9 | C10 | C11 | 180.0° | 179.8° |
| N2 | C9 | C14 | H6 | 0.1° | 0.7° |
| C9 | N2 | C8 | H20 | 179.9° | 180.0° |
| C6 | C5 | C4 | H16 | 120.1° | 119.9° |
| C6 | C5 | C4 | H17 | 120.1° | 120.0° |
| C5 | C6 | N1 | H18 | 120.3° | 120.1° |
| C5 | C6 | N1 | H19 | 120.3° | 120.0° |
| C5 | C6 | N1 | C1 | 176.6° | 174.2° |
| C5 | C6 | N1 | C2 | 54.7° | 61.8° |
| C6 | C5 | C4 | C7 | 174.0° | 177.6° |
| C6 | C5 | C4 | C3 | 59.6° | 57.6° |
| C6 | C5 | C4 | H15 | 55.7° | 62.3° |
| C6 | C5 | H16 | H17 | 119.8° | 120.1° |
| C5 | C6 | H18 | H19 | 119.1° | 119.9° |
| C4 | C5 | C6 | N1 | 57.5° | 59.2° |
| C5 | C4 | C7 | C3 | 123.9° | 119.8° |
| C5 | C4 | C7 | H15 | 118.2° | 120.2° |
| C5 | C4 | C7 | C10 | 167.9° | 120.3° |
| C5 | C4 | C3 | H15 | 115.4° | 119.9° |
| C5 | C4 | C3 | C2 | 59.8° | 57.6° |
| C5 | C4 | C3 | H13 | 60.2° | 177.6° |
| C5 | C4 | C3 | H14 | 179.8° | 62.3° |
| C4 | C5 | H16 | H17 | 119.8° | 120.1° |
| C4 | C5 | C6 | H18 | 62.7° | 60.9° |
| C4 | C5 | C6 | H19 | 177.8° | 179.2° |
| C6 | N1 | C1 | C2 | 123.0° | 124.2° |
| C6 | N1 | C2 | C3 | 54.9° | 61.7° |
| C6 | N1 | C1 | H1 | 180.0° | 60.0° |
| C6 | N1 | C1 | H2 | 60.0° | 180.0° |
| C6 | N1 | C1 | H3 | 60.0° | 60.0° |
| C6 | N1 | C2 | H9 | 65.4° | 178.3° |
| C6 | N1 | C2 | H10 | 175.2° | 58.2° |
| N1 | C6 | C5 | H16 | 62.5° | 179.2° |
| N1 | C6 | C5 | H17 | 177.6° | 60.8° |
| N1 | C6 | H18 | H19 | 119.1° | 120.0° |
| C1 | N1 | C2 | C3 | 176.8° | 174.2° |
| N1 | C1 | H1 | H2 | 120.0° | 119.9° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H9 | 56.5° | 54.2° |
| C1 | N1 | C2 | H10 | 62.9° | 65.8° |
| C1 | N1 | C6 | H18 | 56.3° | 65.8° |
| C1 | N1 | C6 | H19 | 63.1° | 54.1° |
| N1 | C2 | C3 | C4 | 57.9° | 59.1° |
| N1 | C2 | C3 | H9 | 120.3° | 120.0° |
| N1 | C2 | C3 | H10 | 120.3° | 120.0° |
| C2 | N1 | C1 | H1 | 57.0° | 175.8° |
| C2 | N1 | C1 | H2 | 63.0° | 55.8° |
| C2 | N1 | C1 | H3 | 177.0° | 64.2° |
| N1 | C2 | H9 | H10 | 119.1° | 120.0° |
| N1 | C2 | C3 | H13 | 62.2° | 179.1° |
| N1 | C2 | C3 | H14 | 177.9° | 60.8° |
| C2 | N1 | C6 | H18 | 65.6° | 58.3° |
| C2 | N1 | C6 | H19 | 175.0° | 178.2° |
| C7 | C4 | C3 | H15 | 117.9° | 120.1° |
| C7 | C4 | C3 | C2 | 173.5° | 177.6° |
| C4 | C7 | C10 | C9 | 179.9° | 179.7° |
| C4 | C7 | C10 | C11 | 0.2° | 0.0° |
| C7 | C4 | C3 | H13 | 66.5° | 62.4° |
| C7 | C4 | C3 | H14 | 53.4° | 57.7° |
| C7 | C4 | C5 | H16 | 66.0° | 62.5° |
| C7 | C4 | C5 | H17 | 53.9° | 57.6° |
| C4 | C7 | C8 | H20 | 0.2° | 0.4° |
| C10 | C7 | C4 | C3 | 68.2° | 120.0° |
| C7 | C10 | C9 | C14 | 179.8° | 179.6° |
| C7 | C10 | C9 | C11 | 179.9° | 179.8° |
| C7 | C10 | C11 | C12 | 179.9° | 180.0° |
| C7 | C10 | C11 | H4 | 0.1° | 0.0° |
| C10 | C7 | C4 | H15 | 49.7° | 0.1° |
| C10 | C7 | C8 | H20 | 180.0° | 179.7° |
| C4 | C3 | C2 | H13 | 120.0° | 120.0° |
| C4 | C3 | C2 | H14 | 120.0° | 119.9° |
| C4 | C3 | C2 | H9 | 62.4° | 179.2° |
| C4 | C3 | C2 | H10 | 178.2° | 60.8° |
| C4 | C3 | H13 | H14 | 119.8° | 120.1° |
| C3 | C4 | C5 | H16 | 60.5° | 177.5° |
| C3 | C4 | C5 | H17 | 179.7° | 62.3° |
| C3 | C2 | H9 | H10 | 119.1° | 119.9° |
| C2 | C3 | H13 | H14 | 119.8° | 120.0° |
| C2 | C3 | C4 | H15 | 55.6° | 62.3° |
| C9 | C14 | C13 | H6 | 180.0° | 179.7° |
| C14 | C9 | C10 | C11 | 0.0° | 0.6° |
| C9 | C14 | C13 | C12 | 0.1° | 0.3° |
| C9 | C14 | C13 | H5 | 179.9° | 179.6° |
| C14 | C9 | N2 | H22 | 0.2° | 0.7° |
| C10 | C9 | C14 | C13 | 0.0° | 0.6° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C9 | C10 | C11 | H4 | 179.9° | 179.7° |
| C10 | C9 | C14 | H6 | 179.9° | 179.8° |
| C10 | C9 | N2 | H22 | 179.9° | 179.8° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C14 | C13 | C12 | N3 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | N3 | 179.8° | 180.0° |
| C13 | C12 | C11 | N3 | 179.6° | 180.0° |
| C13 | C12 | N3 | C15 | 4.9° | 146.5° |
| C13 | C12 | C11 | H4 | 179.8° | 180.0° |
| C12 | C13 | C14 | H6 | 179.8° | 179.9° |
| C13 | C12 | N3 | H23 | 175.1° | 33.4° |
| C11 | C12 | N3 | C15 | 175.6° | 33.4° |
| C11 | C12 | C13 | H5 | 179.8° | 179.9° |
| C11 | C12 | N3 | H23 | 4.4° | 146.6° |
| C12 | N3 | C15 | H23 | 180.0° | 180.0° |
| C12 | N3 | C15 | O1 | 1.7° | 5.3° |
| C12 | N3 | C15 | C16 | 177.5° | 174.7° |
| N3 | C12 | C11 | H4 | 0.2° | 0.0° |
| N3 | C12 | C13 | H5 | 0.2° | 0.1° |
| N3 | C15 | O1 | C16 | 179.1° | 180.0° |
| N3 | C15 | C16 | C17 | 17.7° | 180.0° |
| N3 | C15 | C16 | C21 | 160.7° | 0.3° |
| O1 | C15 | C16 | C17 | 161.5° | 0.1° |
| O1 | C15 | C16 | C21 | 20.1° | 179.7° |
| O1 | C15 | N3 | H23 | 178.3° | 174.7° |
| C15 | C16 | C17 | C21 | 178.4° | 179.7° |
| C15 | C16 | C17 | C18 | 179.7° | 180.0° |
| C15 | C16 | C21 | C20 | 179.1° | 179.7° |
| C15 | C16 | C17 | H7 | 0.3° | 0.1° |
| C15 | C16 | C21 | H12 | 0.9° | 0.1° |
| C16 | C15 | N3 | H23 | 2.5° | 5.3° |
| C16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C17 | C16 | C21 | C20 | 0.7° | 0.6° |
| C16 | C17 | C18 | C19 | 0.7° | 0.0° |
| C16 | C17 | C18 | H8 | 179.3° | 179.9° |
| C17 | C16 | C21 | H12 | 179.3° | 179.7° |
| C21 | C16 | C17 | C18 | 1.3° | 0.3° |
| C16 | C21 | C20 | H12 | 180.0° | 179.7° |
| C16 | C21 | C20 | C19 | 0.5° | 0.6° |
| C21 | C16 | C17 | H7 | 178.7° | 179.7° |
| C16 | C21 | C20 | H11 | 179.5° | 179.7° |
| C17 | C18 | C19 | H8 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C17 | C18 | C19 | F1 | 179.4° | 180.0° |
| C21 | C20 | C19 | C18 | 1.1° | 0.3° |
| C21 | C20 | C19 | H11 | 180.0° | 179.7° |
| C21 | C20 | C19 | F1 | 180.0° | 179.7° |
| C18 | C19 | C20 | F1 | 178.9° | 180.0° |
| C19 | C18 | C17 | H7 | 179.3° | 180.0° |
| C18 | C19 | C20 | H11 | 178.9° | 180.0° |
| C20 | C19 | C18 | H8 | 179.4° | 179.9° |
| C19 | C20 | C21 | H12 | 179.5° | 179.7° |
| F1 | C19 | C18 | H8 | 0.5° | 0.1° |
| F1 | C19 | C20 | H11 | 0.0° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H5 | C13 | C14 | H6 | 0.2° | 0.0° |
| H7 | C17 | C18 | H8 | 0.7° | 0.0° |
| H9 | C2 | C3 | H13 | 177.5° | 60.8° |
| H9 | C2 | C3 | H14 | 57.6° | 59.2° |
| H10 | C2 | C3 | H13 | 58.1° | 59.2° |
| H10 | C2 | C3 | H14 | 61.8° | 179.2° |
| H11 | C20 | C21 | H12 | 0.5° | 0.1° |
| H13 | C3 | C4 | H15 | 175.6° | 57.7° |
| H14 | C3 | C4 | H15 | 64.4° | 177.8° |
| H15 | C4 | C5 | H16 | 175.8° | 57.7° |
| H15 | C4 | C5 | H17 | 64.3° | 177.8° |
| H16 | C5 | C6 | H18 | 177.2° | 59.1° |
| H16 | C5 | C6 | H19 | 57.8° | 60.8° |
| H17 | C5 | C6 | H18 | 57.3° | 179.2° |
| H17 | C5 | C6 | H19 | 62.1° | 59.3° |
| H20 | C8 | N2 | H22 | 0.1° | 0.3° |
