A1ISQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | N3 | sing | 1.47Å | 1.47Å | |
| C9 | C4 | sing | 1.53Å | 1.52Å | |
| C7 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C6 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | N2 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| N2 | N4 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C3 | sing | 1.36Å | 1.36Å | Aromatic |
| N4 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| N6 | C19 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.48Å | |
| C10 | C2 | sing | 1.46Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | N7 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | N7 | doub | 1.33Å | 1.35Å | Aromatic |
| C1 | N1 | sing | 1.38Å | 1.34Å | |
| C15 | C14 | doub | 1.34Å | 1.36Å | Aromatic |
| N5 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | N3 | 110.9° | 109.5° |
| C8 | C9 | C4 | 110.3° | 109.3° |
| C9 | C8 | H11 | 109.1° | 109.5° |
| C9 | C8 | H12 | 109.1° | 109.4° |
| C8 | C9 | H13 | 109.3° | 109.5° |
| C8 | C9 | H14 | 109.3° | 109.5° |
| C8 | N3 | C7 | 110.7° | 111.0° |
| C8 | N3 | C6 | 112.4° | 111.2° |
| N3 | C8 | H11 | 109.1° | 109.5° |
| N3 | C8 | H12 | 109.1° | 109.5° |
| C9 | C4 | C5 | 112.0° | 109.2° |
| C9 | C4 | N2 | 113.2° | 109.5° |
| C9 | C4 | H1 | 105.9° | 109.5° |
| C4 | C9 | H13 | 109.3° | 109.5° |
| C4 | C9 | H14 | 109.2° | 109.5° |
| C7 | N3 | C6 | 110.6° | 111.0° |
| N3 | C7 | H8 | 109.5° | 109.5° |
| N3 | C7 | H9 | 109.5° | 109.5° |
| N3 | C7 | H10 | 109.5° | 109.5° |
| N3 | C6 | C5 | 113.6° | 109.5° |
| N3 | C6 | H4 | 108.4° | 109.4° |
| N3 | C6 | H5 | 108.4° | 109.5° |
| C5 | C4 | N2 | 112.7° | 109.5° |
| C4 | C5 | C6 | 112.7° | 109.3° |
| C5 | C4 | H1 | 105.9° | 109.6° |
| C4 | C5 | H2 | 108.7° | 109.5° |
| C4 | C5 | H3 | 108.6° | 109.5° |
| C4 | N2 | N4 | 120.7° | 125.3° |
| C4 | N2 | C3 | 130.4° | 125.2° |
| N2 | C4 | H1 | 106.4° | 109.5° |
| C6 | C5 | H2 | 108.6° | 109.5° |
| C6 | C5 | H3 | 108.7° | 109.5° |
| C5 | C6 | H4 | 108.4° | 109.5° |
| C5 | C6 | H5 | 108.4° | 109.5° |
| N4 | N2 | C3 | 108.9° | 109.5° |
| N2 | N4 | C10 | 108.5° | 109.8° |
| N2 | C3 | N6 | 127.8° | 134.5° |
| N2 | C3 | C2 | 107.3° | 106.9° |
| N4 | C10 | C11 | 119.4° | 126.3° |
| N4 | C10 | C2 | 108.6° | 107.4° |
| N6 | C3 | C2 | 124.9° | 118.6° |
| C3 | N6 | C19 | 113.0° | 120.7° |
| C3 | C2 | C10 | 106.6° | 106.4° |
| C3 | C2 | C1 | 116.1° | 118.6° |
| C17 | C18 | C11 | 122.7° | 120.4° |
| C18 | C17 | C16 | 119.0° | 119.9° |
| C18 | C17 | H20 | 120.5° | 120.1° |
| C17 | C18 | H21 | 118.6° | 119.8° |
| C18 | C11 | C10 | 119.7° | 119.8° |
| C18 | C11 | C12 | 118.1° | 120.4° |
| C11 | C18 | H21 | 118.6° | 119.9° |
| N6 | C19 | N7 | 128.6° | 122.6° |
| N6 | C19 | H22 | 115.7° | 118.6° |
| C11 | C10 | C2 | 131.9° | 126.3° |
| C10 | C11 | C12 | 122.2° | 119.8° |
| C10 | C2 | C1 | 137.3° | 135.0° |
| C17 | C16 | C13 | 118.6° | 120.1° |
| C17 | C16 | C15 | 134.6° | 133.8° |
| C16 | C17 | H20 | 120.5° | 120.0° |
| C11 | C12 | C13 | 119.8° | 119.7° |
| C11 | C12 | H15 | 120.1° | 120.2° |
| C2 | C1 | N7 | 119.3° | 118.3° |
| C2 | C1 | N1 | 122.7° | 120.9° |
| C19 | N7 | C1 | 118.1° | 121.1° |
| N7 | C19 | H22 | 115.7° | 118.7° |
| C13 | C16 | C15 | 106.8° | 106.0° |
| C16 | C13 | C12 | 121.7° | 119.5° |
| C16 | C13 | N5 | 107.1° | 107.2° |
| C16 | C15 | C14 | 107.1° | 107.0° |
| C16 | C15 | H17 | 126.5° | 126.5° |
| C12 | C13 | N5 | 131.2° | 133.4° |
| C13 | C12 | H15 | 120.1° | 120.2° |
| C13 | N5 | C14 | 108.9° | 109.9° |
| C13 | N5 | H19 | 125.5° | 125.1° |
| N7 | C1 | N1 | 118.0° | 120.8° |
| C1 | N1 | H6 | 109.5° | 120.0° |
| C1 | N1 | H7 | 109.4° | 120.1° |
| C15 | C14 | N5 | 110.0° | 109.9° |
| C15 | C14 | H16 | 125.0° | 125.1° |
| C14 | C15 | H17 | 126.4° | 126.4° |
| N5 | C14 | H16 | 125.0° | 125.0° |
| C14 | N5 | H19 | 125.5° | 125.1° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | N1 | H7 | 109.5° | 120.0° |
| H8 | C7 | H9 | 109.4° | 109.4° |
| H8 | C7 | H10 | 109.4° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.4° |
| H11 | C8 | H12 | 109.5° | 109.4° |
| H13 | C9 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | N3 | H11 | 120.2° | 120.1° |
| C9 | C8 | N3 | H12 | 120.2° | 120.0° |
| C8 | C9 | C4 | H13 | 120.1° | 120.0° |
| C8 | C9 | C4 | H14 | 120.1° | 119.9° |
| C9 | C8 | N3 | C7 | 177.7° | 174.2° |
| C9 | C8 | N3 | C6 | 53.5° | 61.8° |
| C8 | C9 | C4 | C5 | 13.6° | 57.6° |
| C8 | C9 | C4 | N2 | 142.4° | 177.5° |
| C8 | C9 | C4 | H1 | 101.4° | 62.3° |
| C9 | C8 | H11 | H12 | 119.3° | 119.9° |
| C8 | C9 | H13 | H14 | 119.7° | 120.1° |
| N3 | C8 | C9 | C4 | 63.0° | 59.2° |
| C8 | N3 | C7 | C6 | 125.2° | 124.2° |
| C8 | N3 | C6 | C5 | 3.4° | 61.7° |
| C8 | N3 | C6 | H4 | 124.0° | 178.2° |
| C8 | N3 | C6 | H5 | 117.1° | 58.2° |
| C8 | N3 | C7 | H8 | 180.0° | 60.0° |
| C8 | N3 | C7 | H9 | 60.0° | 180.0° |
| C8 | N3 | C7 | H10 | 60.0° | 60.0° |
| N3 | C8 | H11 | H12 | 119.3° | 120.0° |
| N3 | C8 | C9 | H13 | 57.1° | 179.2° |
| N3 | C8 | C9 | H14 | 176.9° | 60.7° |
| C9 | C4 | C5 | N2 | 129.1° | 119.9° |
| C9 | C4 | C5 | H1 | 115.0° | 120.0° |
| C9 | C4 | N2 | H1 | 116.0° | 120.2° |
| C9 | C4 | C5 | C6 | 40.9° | 57.7° |
| C9 | C4 | N2 | N4 | 125.5° | 59.7° |
| C9 | C4 | N2 | C3 | 55.6° | 120.3° |
| C9 | C4 | C5 | H2 | 161.4° | 62.3° |
| C9 | C4 | C5 | H3 | 79.6° | 177.6° |
| C4 | C9 | C8 | H11 | 57.3° | 60.9° |
| C4 | C9 | C8 | H12 | 176.8° | 179.2° |
| C4 | C9 | H13 | H14 | 119.6° | 120.1° |
| C7 | N3 | C6 | C5 | 120.8° | 174.2° |
| C7 | N3 | C6 | H4 | 0.2° | 54.2° |
| C7 | N3 | C6 | H5 | 118.6° | 65.8° |
| N3 | C7 | H8 | H9 | 120.0° | 120.0° |
| N3 | C7 | H8 | H10 | 120.0° | 120.1° |
| N3 | C7 | H9 | H10 | 120.0° | 120.0° |
| C7 | N3 | C8 | H11 | 57.5° | 65.8° |
| C7 | N3 | C8 | H12 | 62.1° | 54.2° |
| N3 | C6 | C5 | C4 | 51.7° | 59.2° |
| N3 | C6 | C5 | H4 | 120.6° | 120.0° |
| N3 | C6 | C5 | H5 | 120.6° | 120.0° |
| N3 | C6 | C5 | H2 | 172.2° | 60.8° |
| N3 | C6 | C5 | H3 | 68.8° | 179.1° |
| N3 | C6 | H4 | H5 | 118.1° | 120.0° |
| C6 | N3 | C7 | H8 | 54.8° | 175.8° |
| C6 | N3 | C7 | H9 | 65.2° | 55.8° |
| C6 | N3 | C7 | H10 | 174.8° | 64.2° |
| C6 | N3 | C8 | H11 | 66.7° | 58.3° |
| C6 | N3 | C8 | H12 | 173.7° | 178.3° |
| C5 | C4 | N2 | H1 | 115.6° | 120.2° |
| C4 | C5 | C6 | H2 | 120.5° | 120.0° |
| C4 | C5 | C6 | H3 | 120.5° | 119.9° |
| C5 | C4 | N2 | N4 | 106.1° | 59.9° |
| C5 | C4 | N2 | C3 | 72.9° | 120.0° |
| C4 | C5 | H2 | H3 | 118.5° | 120.1° |
| C4 | C5 | C6 | H4 | 172.3° | 179.2° |
| C4 | C5 | C6 | H5 | 68.9° | 60.8° |
| C5 | C4 | C9 | H13 | 106.5° | 177.6° |
| C5 | C4 | C9 | H14 | 133.7° | 62.3° |
| N2 | C4 | C5 | C6 | 88.2° | 177.6° |
| C4 | N2 | N4 | C3 | 179.2° | 180.0° |
| C4 | N2 | N4 | C10 | 179.7° | 179.8° |
| C4 | N2 | C3 | N6 | 0.5° | 0.0° |
| C4 | N2 | C3 | C2 | 179.8° | 179.7° |
| N2 | C4 | C5 | H2 | 32.3° | 57.5° |
| N2 | C4 | C5 | H3 | 151.3° | 62.5° |
| N2 | C4 | C9 | H13 | 22.3° | 62.5° |
| N2 | C4 | C9 | H14 | 97.5° | 57.6° |
| C6 | C5 | C4 | H1 | 155.9° | 62.3° |
| C6 | C5 | H2 | H3 | 118.5° | 120.1° |
| C5 | C6 | H4 | H5 | 118.1° | 120.0° |
| N4 | N2 | C3 | N6 | 179.6° | 180.0° |
| N4 | N2 | C3 | C2 | 0.8° | 0.3° |
| N2 | N4 | C10 | C11 | 179.7° | 179.9° |
| N2 | N4 | C10 | C2 | 1.1° | 0.1° |
| N4 | N2 | C4 | H1 | 9.5° | 179.9° |
| C3 | N2 | N4 | C10 | 1.2° | 0.2° |
| N2 | C3 | N6 | C2 | 179.6° | 179.7° |
| N2 | C3 | N6 | C19 | 179.9° | 179.7° |
| N2 | C3 | C2 | C10 | 0.1° | 0.2° |
| N2 | C3 | C2 | C1 | 179.6° | 179.8° |
| C3 | N2 | C4 | H1 | 171.5° | 0.2° |
| N4 | C10 | C2 | C3 | 0.6° | 0.1° |
| N4 | C10 | C11 | C18 | 16.6° | 44.5° |
| N4 | C10 | C11 | C2 | 178.2° | 179.9° |
| N4 | C10 | C11 | C12 | 165.1° | 135.3° |
| N4 | C10 | C2 | C1 | 178.7° | 179.9° |
| N6 | C3 | C2 | C10 | 179.8° | 180.0° |
| N6 | C3 | C2 | C1 | 0.7° | 0.0° |
| C3 | N6 | C19 | N7 | 0.3° | 0.0° |
| C3 | N6 | C19 | H22 | 179.7° | 180.0° |
| C2 | C3 | N6 | C19 | 0.5° | 0.0° |
| C3 | C2 | C10 | C11 | 179.0° | 180.0° |
| C3 | C2 | C10 | C1 | 179.4° | 180.0° |
| C3 | C2 | C1 | N7 | 0.6° | 0.0° |
| C3 | C2 | C1 | N1 | 180.0° | 180.0° |
| C17 | C18 | C11 | H21 | 180.0° | 179.5° |
| C17 | C18 | C11 | C10 | 178.1° | 179.8° |
| C18 | C17 | C16 | H20 | 180.0° | 179.8° |
| C17 | C18 | C11 | C12 | 0.3° | 0.5° |
| C18 | C17 | C16 | C13 | 1.0° | 0.3° |
| C18 | C17 | C16 | C15 | 178.9° | 179.8° |
| C18 | C11 | C10 | C12 | 178.3° | 179.7° |
| C18 | C11 | C10 | C2 | 161.6° | 135.6° |
| C11 | C18 | C17 | C16 | 1.4° | 0.5° |
| C18 | C11 | C12 | C13 | 1.2° | 0.2° |
| C18 | C11 | C12 | H15 | 178.8° | 179.8° |
| C11 | C18 | C17 | H20 | 178.6° | 179.7° |
| N6 | C19 | N7 | H22 | 180.0° | 180.0° |
| N6 | C19 | N7 | C1 | 0.2° | 0.0° |
| C11 | C10 | C2 | C1 | 0.4° | 0.1° |
| C10 | C11 | C12 | C13 | 179.5° | 179.9° |
| C10 | C11 | C12 | H15 | 0.5° | 0.1° |
| C10 | C11 | C18 | H21 | 1.9° | 0.3° |
| C2 | C10 | C11 | C12 | 16.7° | 44.7° |
| C10 | C2 | C1 | N7 | 179.9° | 180.0° |
| C10 | C2 | C1 | N1 | 0.7° | 0.0° |
| C17 | C16 | C13 | C15 | 179.9° | 180.0° |
| C17 | C16 | C13 | C12 | 0.5° | 0.0° |
| C17 | C16 | C13 | N5 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 179.7° | 180.0° |
| C17 | C16 | C15 | H17 | 0.3° | 0.0° |
| C16 | C17 | C18 | H21 | 178.6° | 180.0° |
| C11 | C12 | C13 | C16 | 1.6° | 0.0° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | N5 | 178.9° | 180.0° |
| C12 | C11 | C18 | H21 | 179.7° | 180.0° |
| C2 | C1 | N7 | C19 | 0.4° | 0.0° |
| C2 | C1 | N7 | N1 | 179.5° | 180.0° |
| C2 | C1 | N1 | H6 | 179.5° | 16.7° |
| C2 | C1 | N1 | H7 | 59.4° | 163.4° |
| C19 | N7 | C1 | N1 | 179.8° | 180.0° |
| C16 | C13 | C12 | N5 | 179.5° | 180.0° |
| C13 | C16 | C15 | C14 | 0.2° | 0.0° |
| C16 | C13 | N5 | C14 | 0.2° | 0.0° |
| C16 | C13 | C12 | H15 | 178.4° | 180.0° |
| C13 | C16 | C15 | H17 | 179.8° | 179.9° |
| C16 | C13 | N5 | H19 | 179.8° | 180.0° |
| C13 | C16 | C17 | H20 | 179.0° | 179.9° |
| C15 | C16 | C13 | C12 | 179.6° | 180.0° |
| C15 | C16 | C13 | N5 | 0.0° | 0.0° |
| C16 | C15 | C14 | H17 | 180.0° | 180.0° |
| C16 | C15 | C14 | N5 | 0.3° | 0.0° |
| C16 | C15 | C14 | H16 | 179.7° | 180.0° |
| C15 | C16 | C17 | H20 | 1.2° | 0.0° |
| C12 | C13 | N5 | C14 | 179.7° | 180.0° |
| C12 | C13 | N5 | H19 | 0.2° | 0.1° |
| C13 | N5 | C14 | C15 | 0.3° | 0.0° |
| C13 | N5 | C14 | H19 | 180.0° | 180.0° |
| N5 | C13 | C12 | H15 | 1.1° | 0.0° |
| C13 | N5 | C14 | H16 | 179.7° | 179.9° |
| N7 | C1 | N1 | H6 | 0.0° | 163.3° |
| N7 | C1 | N1 | H7 | 120.0° | 16.6° |
| C1 | N7 | C19 | H22 | 179.8° | 180.0° |
| C1 | N1 | H6 | H7 | 120.0° | 179.9° |
| C15 | C14 | N5 | H16 | 180.0° | 180.0° |
| C15 | C14 | N5 | H19 | 179.7° | 180.0° |
| N5 | C14 | C15 | H17 | 179.7° | 180.0° |
| H1 | C4 | C5 | H2 | 83.6° | 177.7° |
| H1 | C4 | C5 | H3 | 35.4° | 57.6° |
| H1 | C4 | C9 | H13 | 138.5° | 57.6° |
| H1 | C4 | C9 | H14 | 18.7° | 177.8° |
| H2 | C5 | C6 | H4 | 67.2° | 59.2° |
| H2 | C5 | C6 | H5 | 51.6° | 179.2° |
| H3 | C5 | C6 | H4 | 51.8° | 60.9° |
| H3 | C5 | C6 | H5 | 170.6° | 59.1° |
| H8 | C7 | H9 | H10 | 120.0° | 120.0° |
| H11 | C8 | C9 | H13 | 177.4° | 59.1° |
| H11 | C8 | C9 | H14 | 62.8° | 179.2° |
| H12 | C8 | C9 | H13 | 63.1° | 60.8° |
| H12 | C8 | C9 | H14 | 56.7° | 59.3° |
| H16 | C14 | C15 | H17 | 0.3° | 0.0° |
| H16 | C14 | N5 | H19 | 0.3° | 0.0° |
| H20 | C17 | C18 | H21 | 1.4° | 0.2° |
