A1I6Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C12 | sing | 1.39Å | 1.36Å | |
| C12 | N1 | doub | 1.33Å | 1.41Å | Aromatic |
| C12 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| N1 | C | sing | 1.32Å | 1.35Å | Aromatic |
| O | C10 | sing | 1.36Å | 1.38Å | |
| O | C9 | sing | 1.44Å | 1.46Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C9 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C20 | N6 | sing | 1.47Å | 1.48Å | |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| C11 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.43Å | |
| C14 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| N6 | C2 | sing | 1.36Å | 1.40Å | Aromatic |
| N6 | N5 | sing | 1.40Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.40Å | Aromatic |
| F | C15 | sing | 1.35Å | 1.33Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| N5 | C19 | doub | 1.31Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.43Å | |
| C7 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.48Å | |
| C6 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.50Å | 1.48Å | |
| C5 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | N4 | sing | 1.29Å | 1.37Å | Aromatic |
| N3 | C18 | sing | 1.46Å | 1.48Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| C | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C12 | N1 | 116.4° | 119.8° |
| N | C12 | C10 | 121.6° | 119.8° |
| C12 | N | H15 | 109.5° | 120.0° |
| C12 | N | H16 | 109.4° | 120.0° |
| N1 | C12 | C10 | 122.0° | 120.4° |
| C12 | N1 | C | 117.0° | 122.1° |
| C12 | C10 | O | 118.2° | 122.2° |
| C12 | C10 | C11 | 118.6° | 119.4° |
| N1 | C | C1 | 123.7° | 120.5° |
| N1 | C | H17 | 118.2° | 119.8° |
| C10 | O | C9 | 123.1° | 115.0° |
| O | C10 | C11 | 123.3° | 118.4° |
| O | C9 | C13 | 112.5° | 109.6° |
| O | C9 | C8 | 115.4° | 108.5° |
| O | C9 | H13 | 105.6° | 109.6° |
| C10 | C11 | C1 | 120.0° | 118.4° |
| C10 | C11 | H14 | 120.0° | 120.7° |
| C | C1 | C11 | 118.8° | 119.1° |
| C | C1 | C2 | 123.7° | 123.0° |
| C1 | C | H17 | 118.1° | 119.7° |
| C13 | C9 | C8 | 112.5° | 109.6° |
| C9 | C13 | H3 | 109.5° | 109.4° |
| C9 | C13 | H4 | 109.5° | 109.5° |
| C9 | C13 | H5 | 109.5° | 109.5° |
| C13 | C9 | H13 | 104.9° | 109.7° |
| C21 | C20 | N6 | 110.7° | 109.5° |
| C21 | C20 | H7 | 109.2° | 109.5° |
| C21 | C20 | H8 | 109.2° | 109.5° |
| C20 | C21 | H9 | 109.5° | 109.5° |
| C20 | C21 | H10 | 109.5° | 109.5° |
| C20 | C21 | H11 | 109.5° | 109.5° |
| C20 | N6 | C2 | 130.5° | 126.1° |
| C20 | N6 | N5 | 118.2° | 126.1° |
| N6 | C20 | H7 | 109.2° | 109.4° |
| N6 | C20 | H8 | 109.1° | 109.5° |
| C9 | C8 | C14 | 113.8° | 119.5° |
| C9 | C8 | C7 | 128.0° | 120.7° |
| C8 | C9 | H13 | 104.8° | 109.8° |
| C11 | C1 | C2 | 117.5° | 117.9° |
| C1 | C11 | H14 | 120.0° | 120.8° |
| C1 | C2 | N6 | 125.7° | 128.6° |
| C1 | C2 | C3 | 128.5° | 123.9° |
| C8 | C14 | C15 | 120.6° | 120.6° |
| C14 | C8 | C7 | 118.2° | 119.7° |
| C8 | C14 | H12 | 119.7° | 119.7° |
| C14 | C15 | F | 119.6° | 120.1° |
| C14 | C15 | C16 | 121.4° | 119.7° |
| C15 | C14 | H12 | 119.7° | 119.7° |
| C2 | N6 | N5 | 111.2° | 107.9° |
| N6 | C2 | C3 | 105.7° | 107.5° |
| N6 | N5 | C19 | 106.5° | 108.3° |
| C8 | C7 | C6 | 126.7° | 117.9° |
| C8 | C7 | C17 | 120.7° | 119.4° |
| C2 | C3 | C19 | 106.1° | 107.8° |
| C2 | C3 | C4 | 130.1° | 126.5° |
| F | C15 | C16 | 119.0° | 120.1° |
| C15 | C16 | C17 | 118.0° | 120.0° |
| C15 | C16 | H18 | 121.0° | 120.0° |
| N5 | C19 | C3 | 110.4° | 108.5° |
| N5 | C19 | H22 | 124.8° | 125.7° |
| C6 | C7 | C17 | 112.5° | 122.7° |
| C7 | C6 | N2 | 125.1° | 128.1° |
| C7 | C6 | C5 | 125.9° | 126.5° |
| C7 | C17 | C16 | 121.2° | 120.5° |
| C7 | C17 | H6 | 119.4° | 119.8° |
| C19 | C3 | C4 | 123.8° | 125.8° |
| C3 | C19 | H22 | 124.8° | 125.8° |
| C3 | C4 | C5 | 112.5° | 110.8° |
| C3 | C4 | H1 | 108.7° | 109.2° |
| C3 | C4 | H2 | 108.7° | 109.2° |
| N2 | C6 | C5 | 109.0° | 105.4° |
| C6 | N2 | N3 | 103.5° | 109.3° |
| C6 | C5 | C4 | 128.2° | 127.5° |
| C6 | C5 | N4 | 108.2° | 105.5° |
| N2 | N3 | N4 | 115.4° | 110.5° |
| N2 | N3 | C18 | 121.9° | 124.8° |
| C4 | C5 | N4 | 123.6° | 127.0° |
| C5 | C4 | H1 | 108.7° | 109.2° |
| C5 | C4 | H2 | 108.7° | 109.2° |
| C5 | N4 | N3 | 104.0° | 109.2° |
| C16 | C17 | H6 | 119.4° | 119.7° |
| C17 | C16 | H18 | 121.0° | 120.0° |
| N4 | N3 | C18 | 122.7° | 124.8° |
| N3 | C18 | H19 | 109.5° | 109.5° |
| N3 | C18 | H20 | 109.5° | 109.5° |
| N3 | C18 | H21 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.2° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.4° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H9 | C21 | H11 | 109.4° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.4° |
| H15 | N | H16 | 109.5° | 120.0° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H19 | C18 | H21 | 109.4° | 109.4° |
| H20 | C18 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C12 | N1 | C10 | 179.5° | 180.0° |
| N | C12 | N1 | C | 179.8° | 178.5° |
| N | C12 | C10 | O | 0.1° | 1.8° |
| N | C12 | C10 | C11 | 179.7° | 179.1° |
| C12 | N | H15 | H16 | 120.0° | 180.0° |
| N1 | C12 | C10 | O | 179.6° | 178.1° |
| N1 | C12 | C10 | C11 | 0.8° | 0.9° |
| C12 | N1 | C | C1 | 0.2° | 1.6° |
| N1 | C12 | N | H15 | 0.0° | 0.0° |
| N1 | C12 | N | H16 | 120.0° | 180.0° |
| C12 | N1 | C | H17 | 179.8° | 178.5° |
| C10 | C12 | N1 | C | 0.3° | 1.4° |
| C12 | C10 | O | C11 | 179.6° | 179.1° |
| C12 | C10 | O | C9 | 162.5° | 157.1° |
| C12 | C10 | C11 | C1 | 0.8° | 3.0° |
| C12 | C10 | C11 | H14 | 179.2° | 177.0° |
| C10 | C12 | N | H15 | 179.5° | 180.0° |
| C10 | C12 | N | H16 | 60.4° | 0.1° |
| N1 | C | C1 | H17 | 180.0° | 180.0° |
| N1 | C | C1 | C11 | 0.2° | 0.6° |
| N1 | C | C1 | C2 | 179.1° | 179.6° |
| C10 | O | C9 | C13 | 168.9° | 133.5° |
| C10 | O | C9 | C8 | 60.1° | 106.8° |
| O | C10 | C11 | C1 | 179.6° | 176.1° |
| C10 | O | C9 | H13 | 55.0° | 13.0° |
| O | C10 | C11 | H14 | 0.4° | 3.9° |
| C9 | O | C10 | C11 | 17.9° | 22.0° |
| O | C9 | C13 | C8 | 132.4° | 119.0° |
| O | C9 | C13 | H13 | 114.3° | 120.4° |
| O | C9 | C8 | H13 | 115.6° | 119.8° |
| O | C9 | C8 | C14 | 66.4° | 45.3° |
| O | C9 | C8 | C7 | 115.5° | 135.6° |
| O | C9 | C13 | H3 | 180.0° | 59.0° |
| O | C9 | C13 | H4 | 60.0° | 61.0° |
| O | C9 | C13 | H5 | 60.0° | 179.1° |
| C10 | C11 | C1 | C | 0.3° | 2.9° |
| C10 | C11 | C1 | H14 | 180.0° | 179.9° |
| C10 | C11 | C1 | C2 | 179.7° | 178.1° |
| C | C1 | C11 | C2 | 179.3° | 179.0° |
| C | C1 | C2 | N6 | 43.8° | 20.2° |
| C | C1 | C2 | C3 | 137.5° | 159.1° |
| C | C1 | C11 | H14 | 179.6° | 177.2° |
| C13 | C9 | C8 | H13 | 113.4° | 120.5° |
| C13 | C9 | C8 | C14 | 64.5° | 74.4° |
| C13 | C9 | C8 | C7 | 113.5° | 104.7° |
| C9 | C13 | H3 | H4 | 120.0° | 120.0° |
| C9 | C13 | H3 | H5 | 120.0° | 120.0° |
| C9 | C13 | H4 | H5 | 120.0° | 120.0° |
| C21 | C20 | N6 | H7 | 120.2° | 120.0° |
| C21 | C20 | N6 | H8 | 120.2° | 120.1° |
| C21 | C20 | N6 | C2 | 99.7° | 90.0° |
| C21 | C20 | N6 | N5 | 81.2° | 90.0° |
| C21 | C20 | H7 | H8 | 119.4° | 120.1° |
| C20 | C21 | H9 | H10 | 120.0° | 120.0° |
| C20 | C21 | H9 | H11 | 120.0° | 120.0° |
| C20 | C21 | H10 | H11 | 120.0° | 119.9° |
| C20 | N6 | C2 | C1 | 0.4° | 0.2° |
| C20 | N6 | C2 | N5 | 179.2° | 180.0° |
| C20 | N6 | C2 | C3 | 179.3° | 179.6° |
| C20 | N6 | N5 | C19 | 179.9° | 179.8° |
| N6 | C20 | H7 | H8 | 119.4° | 119.9° |
| N6 | C20 | C21 | H9 | 180.0° | 60.0° |
| N6 | C20 | C21 | H10 | 60.0° | 60.1° |
| N6 | C20 | C21 | H11 | 60.0° | 180.0° |
| C9 | C8 | C14 | C7 | 178.3° | 179.1° |
| C9 | C8 | C14 | C15 | 178.9° | 179.8° |
| C9 | C8 | C7 | C6 | 0.4° | 1.4° |
| C9 | C8 | C7 | C17 | 178.7° | 179.0° |
| C8 | C9 | C13 | H3 | 47.6° | 60.0° |
| C8 | C9 | C13 | H4 | 72.4° | 180.0° |
| C8 | C9 | C13 | H5 | 167.6° | 60.0° |
| C9 | C8 | C14 | H12 | 1.1° | 0.3° |
| C11 | C1 | C2 | N6 | 135.5° | 160.8° |
| C11 | C1 | C2 | C3 | 43.2° | 19.9° |
| C11 | C1 | C | H17 | 179.8° | 179.3° |
| C1 | C2 | N6 | C3 | 178.9° | 179.4° |
| C1 | C2 | N6 | N5 | 178.8° | 179.8° |
| C1 | C2 | C3 | C19 | 179.3° | 179.9° |
| C1 | C2 | C3 | C4 | 1.7° | 1.1° |
| C2 | C1 | C11 | H14 | 0.3° | 1.8° |
| C2 | C1 | C | H17 | 0.9° | 0.4° |
| C8 | C14 | C15 | H12 | 180.0° | 179.9° |
| C8 | C14 | C15 | F | 179.0° | 178.9° |
| C8 | C14 | C15 | C16 | 0.2° | 1.1° |
| C14 | C8 | C7 | C6 | 178.3° | 179.5° |
| C14 | C8 | C7 | C17 | 0.7° | 0.1° |
| C14 | C8 | C9 | H13 | 177.9° | 165.1° |
| C15 | C14 | C8 | C7 | 0.6° | 0.7° |
| C14 | C15 | F | C16 | 179.2° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.8° |
| C14 | C15 | C16 | H18 | 179.8° | 179.2° |
| C2 | N6 | N5 | C19 | 0.6° | 0.2° |
| N6 | C2 | C3 | C19 | 0.4° | 0.4° |
| N6 | C2 | C3 | C4 | 179.4° | 178.4° |
| C2 | N6 | C20 | H7 | 20.5° | 30.0° |
| C2 | N6 | C20 | H8 | 140.1° | 149.9° |
| N5 | N6 | C2 | C3 | 0.1° | 0.4° |
| N6 | N5 | C19 | C3 | 0.8° | 0.1° |
| N5 | N6 | C20 | H7 | 158.6° | 150.0° |
| N5 | N6 | C20 | H8 | 39.0° | 30.1° |
| N6 | N5 | C19 | H22 | 179.2° | 180.0° |
| C8 | C7 | C6 | C17 | 179.1° | 179.6° |
| C8 | C7 | C6 | N2 | 71.5° | 88.3° |
| C8 | C7 | C6 | C5 | 108.5° | 93.4° |
| C8 | C7 | C17 | C16 | 0.3° | 0.5° |
| C8 | C7 | C17 | H6 | 179.6° | 179.5° |
| C7 | C8 | C14 | H12 | 179.4° | 179.4° |
| C7 | C8 | C9 | H13 | 0.1° | 15.8° |
| C2 | C3 | C19 | N5 | 0.7° | 0.3° |
| C2 | C3 | C19 | C4 | 179.1° | 178.9° |
| C2 | C3 | C4 | C5 | 91.4° | 97.0° |
| C2 | C3 | C4 | H1 | 148.1° | 23.4° |
| C2 | C3 | C4 | H2 | 29.0° | 142.7° |
| C2 | C3 | C19 | H22 | 179.2° | 179.7° |
| F | C15 | C16 | C17 | 179.4° | 179.3° |
| F | C15 | C14 | H12 | 1.0° | 1.0° |
| F | C15 | C16 | H18 | 0.6° | 0.7° |
| C15 | C16 | C17 | C7 | 0.1° | 0.0° |
| C15 | C16 | C17 | H18 | 180.0° | 180.0° |
| C15 | C16 | C17 | H6 | 179.9° | 180.0° |
| C16 | C15 | C14 | H12 | 179.8° | 179.0° |
| N5 | C19 | C3 | H22 | 180.0° | 180.0° |
| N5 | C19 | C3 | C4 | 179.9° | 178.5° |
| C7 | C6 | N2 | C5 | 180.0° | 178.6° |
| C7 | C6 | N2 | N3 | 179.9° | 174.7° |
| C7 | C6 | C5 | C4 | 1.0° | 4.9° |
| C7 | C6 | C5 | N4 | 179.7° | 173.9° |
| C6 | C7 | C17 | C16 | 178.8° | 179.1° |
| C6 | C7 | C17 | H6 | 1.2° | 0.8° |
| C17 | C7 | C6 | N2 | 107.6° | 92.1° |
| C17 | C7 | C6 | C5 | 72.4° | 86.3° |
| C7 | C17 | C16 | H6 | 180.0° | 180.0° |
| C7 | C17 | C16 | H18 | 179.8° | 180.0° |
| C19 | C3 | C4 | C5 | 89.7° | 84.4° |
| C19 | C3 | C4 | H1 | 30.8° | 155.3° |
| C19 | C3 | C4 | H2 | 149.9° | 35.9° |
| C3 | C4 | C5 | C6 | 131.0° | 150.5° |
| C3 | C4 | C5 | H1 | 120.4° | 120.3° |
| C3 | C4 | C5 | H2 | 120.4° | 120.3° |
| C3 | C4 | C5 | N4 | 47.5° | 30.9° |
| C3 | C4 | H1 | H2 | 118.6° | 119.3° |
| C4 | C3 | C19 | H22 | 0.1° | 1.4° |
| N2 | C6 | C5 | C4 | 179.0° | 176.4° |
| N2 | C6 | C5 | N4 | 0.3° | 4.7° |
| C6 | N2 | N3 | N4 | 0.2° | 1.6° |
| C6 | N2 | N3 | C18 | 179.5° | 178.4° |
| C5 | C6 | N2 | N3 | 0.1° | 3.9° |
| C6 | C5 | C4 | N4 | 178.5° | 178.6° |
| C6 | C5 | N4 | N3 | 0.4° | 3.9° |
| C6 | C5 | C4 | H1 | 108.5° | 30.1° |
| C6 | C5 | C4 | H2 | 10.6° | 89.2° |
| N2 | N3 | N4 | C5 | 0.4° | 1.6° |
| N2 | N3 | N4 | C18 | 179.7° | 180.0° |
| N2 | N3 | C18 | H19 | 0.0° | 90.0° |
| N2 | N3 | C18 | H20 | 120.0° | 30.0° |
| N2 | N3 | C18 | H21 | 120.0° | 150.1° |
| C4 | C5 | N4 | N3 | 179.2° | 177.3° |
| C5 | C4 | H1 | H2 | 118.6° | 119.4° |
| C5 | N4 | N3 | C18 | 179.3° | 178.4° |
| N4 | C5 | C4 | H1 | 72.9° | 151.2° |
| N4 | C5 | C4 | H2 | 167.9° | 89.4° |
| N4 | N3 | C18 | H19 | 179.7° | 90.0° |
| N4 | N3 | C18 | H20 | 60.3° | 150.0° |
| N4 | N3 | C18 | H21 | 59.7° | 29.9° |
| N3 | C18 | H19 | H20 | 120.0° | 120.1° |
| N3 | C18 | H19 | H21 | 120.0° | 119.9° |
| N3 | C18 | H20 | H21 | 120.0° | 120.0° |
| H3 | C13 | H4 | H5 | 120.0° | 120.1° |
| H3 | C13 | C9 | H13 | 65.7° | 179.4° |
| H4 | C13 | C9 | H13 | 174.3° | 59.4° |
| H5 | C13 | C9 | H13 | 54.3° | 60.5° |
| H6 | C17 | C16 | H18 | 0.1° | 0.0° |
| H7 | C20 | C21 | H9 | 59.8° | 60.0° |
| H7 | C20 | C21 | H10 | 60.2° | 180.0° |
| H7 | C20 | C21 | H11 | 179.8° | 60.1° |
| H8 | C20 | C21 | H9 | 59.8° | 180.0° |
| H8 | C20 | C21 | H10 | 179.8° | 60.0° |
| H8 | C20 | C21 | H11 | 60.2° | 59.9° |
| H9 | C21 | H10 | H11 | 120.0° | 120.0° |
| H19 | C18 | H20 | H21 | 119.9° | 119.9° |
