A1H7I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N1 | sing | 1.46Å | 1.47Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| N1 | N4 | sing | 1.29Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.35Å | Aromatic |
| C9 | C8 | doub | 1.34Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
| N4 | N5 | doub | 1.29Å | 1.32Å | Aromatic |
| C8 | S1 | sing | 1.71Å | 1.85Å | Aromatic |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| N5 | C5 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C2 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.37Å | 1.41Å | Aromatic |
| S1 | C11 | sing | 1.76Å | 1.83Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.47Å | 1.47Å | |
| O1 | C12 | doub | 1.22Å | 1.19Å | |
| C12 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | N3 | sing | 1.40Å | 1.40Å | |
| N3 | C13 | sing | 1.35Å | 1.35Å | |
| C13 | O2 | doub | 1.21Å | 1.22Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | F1 | sing | 1.40Å | 1.35Å | |
| C14 | F2 | sing | 1.40Å | 1.35Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C7 | C8 | 110.8° | 109.5° |
| C7 | N1 | N4 | 120.0° | 125.9° |
| C7 | N1 | C6 | 130.4° | 125.9° |
| N1 | C7 | H11 | 109.2° | 109.5° |
| N1 | C7 | H12 | 109.1° | 109.5° |
| C7 | C8 | C9 | 128.5° | 124.5° |
| C7 | C8 | S1 | 120.2° | 124.5° |
| C8 | C7 | H11 | 109.1° | 109.5° |
| C8 | C7 | H12 | 109.2° | 109.5° |
| N4 | N1 | C6 | 109.5° | 108.3° |
| N1 | N4 | N5 | 107.5° | 110.2° |
| N1 | C6 | C5 | 105.6° | 106.2° |
| N1 | C6 | H10 | 127.2° | 126.9° |
| C8 | C9 | C10 | 112.3° | 115.1° |
| C9 | C8 | S1 | 111.2° | 111.0° |
| C8 | C9 | H13 | 123.8° | 122.4° |
| C9 | C10 | C11 | 117.2° | 113.3° |
| C10 | C9 | H13 | 123.9° | 122.5° |
| C9 | C10 | H14 | 121.4° | 123.3° |
| N4 | N5 | C5 | 109.0° | 108.9° |
| C8 | S1 | C11 | 90.5° | 91.5° |
| C4 | C2 | C5 | 109.8° | 109.4° |
| C4 | C2 | C3 | 108.6° | 109.5° |
| C4 | C2 | C1 | 109.6° | 109.5° |
| C2 | C4 | H9 | 109.5° | 109.4° |
| C2 | C4 | H7 | 109.5° | 109.5° |
| C2 | C4 | H8 | 109.5° | 109.5° |
| C6 | C5 | N5 | 108.4° | 106.5° |
| C6 | C5 | C2 | 131.5° | 126.8° |
| C5 | C6 | H10 | 127.2° | 126.9° |
| N5 | C5 | C2 | 120.1° | 126.7° |
| C5 | C2 | C3 | 110.0° | 109.5° |
| C5 | C2 | C1 | 109.7° | 109.5° |
| C10 | C11 | S1 | 108.5° | 109.1° |
| C10 | C11 | C12 | 132.1° | 125.4° |
| C11 | C10 | H14 | 121.4° | 123.4° |
| S1 | C11 | C12 | 118.8° | 125.5° |
| C3 | C2 | C1 | 109.1° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C11 | C12 | O1 | 117.1° | 120.0° |
| C11 | C12 | N2 | 123.9° | 120.0° |
| O1 | C12 | N2 | 118.8° | 120.0° |
| C12 | N2 | N3 | 119.3° | 120.0° |
| C12 | N2 | H15 | 120.3° | 120.0° |
| N2 | N3 | C13 | 123.3° | 120.0° |
| N3 | N2 | H15 | 120.4° | 120.0° |
| N2 | N3 | H16 | 118.4° | 120.0° |
| N3 | C13 | O2 | 123.4° | 120.0° |
| N3 | C13 | C14 | 116.6° | 120.0° |
| C13 | N3 | H16 | 118.4° | 120.0° |
| O2 | C13 | C14 | 117.5° | 120.0° |
| C13 | C14 | F1 | 108.5° | 109.5° |
| C13 | C14 | F2 | 107.1° | 109.5° |
| C13 | C14 | H17 | 110.4° | 109.4° |
| F1 | C14 | F2 | 104.8° | 109.5° |
| F1 | C14 | H17 | 112.8° | 109.5° |
| F2 | C14 | H17 | 112.9° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.4° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H9 | C4 | H7 | 109.5° | 109.5° |
| H9 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | C8 | H11 | 120.2° | 120.0° |
| N1 | C7 | C8 | H12 | 120.2° | 120.0° |
| C7 | N1 | N4 | C6 | 178.2° | 179.8° |
| N1 | C7 | C8 | C9 | 81.7° | 90.3° |
| C7 | N1 | N4 | N5 | 178.3° | 179.9° |
| N1 | C7 | C8 | S1 | 96.7° | 90.0° |
| C7 | N1 | C6 | C5 | 178.2° | 179.8° |
| C7 | N1 | C6 | H10 | 1.7° | 0.3° |
| N1 | C7 | H11 | H12 | 119.4° | 120.0° |
| C8 | C7 | N1 | N4 | 56.9° | 54.9° |
| C8 | C7 | N1 | C6 | 120.9° | 125.4° |
| C7 | C8 | C9 | S1 | 178.4° | 179.7° |
| C7 | C8 | C9 | C10 | 178.9° | 180.0° |
| C7 | C8 | S1 | C11 | 176.4° | 180.0° |
| C8 | C7 | H11 | H12 | 119.4° | 120.0° |
| C7 | C8 | C9 | H13 | 1.1° | 0.1° |
| N4 | N1 | C6 | C5 | 0.3° | 0.0° |
| N1 | N4 | N5 | C5 | 0.0° | 0.5° |
| N4 | N1 | C6 | H10 | 179.7° | 180.0° |
| N4 | N1 | C7 | H11 | 177.1° | 65.1° |
| N4 | N1 | C7 | H12 | 63.4° | 174.9° |
| C6 | N1 | N4 | N5 | 0.2° | 0.3° |
| N1 | C6 | C5 | H10 | 180.0° | 180.0° |
| N1 | C6 | C5 | N5 | 0.3° | 0.3° |
| N1 | C6 | C5 | C2 | 178.6° | 180.0° |
| C6 | N1 | C7 | H11 | 0.7° | 114.6° |
| C6 | N1 | C7 | H12 | 118.9° | 5.3° |
| C8 | C9 | C10 | H13 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 4.1° | 0.0° |
| C9 | C8 | S1 | C11 | 2.2° | 0.3° |
| C9 | C8 | C7 | H11 | 158.1° | 29.7° |
| C9 | C8 | C7 | H12 | 38.5° | 149.7° |
| C8 | C9 | C10 | H14 | 175.9° | 179.9° |
| C10 | C9 | C8 | S1 | 0.5° | 0.3° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | S1 | 5.6° | 0.2° |
| C9 | C10 | C11 | C12 | 176.2° | 180.0° |
| N4 | N5 | C5 | C6 | 0.2° | 0.4° |
| N4 | N5 | C5 | C2 | 178.8° | 179.8° |
| C8 | S1 | C11 | C10 | 4.2° | 0.3° |
| C8 | S1 | C11 | C12 | 176.3° | 179.9° |
| S1 | C8 | C7 | H11 | 23.6° | 150.0° |
| S1 | C8 | C7 | H12 | 143.1° | 30.0° |
| S1 | C8 | C9 | H13 | 179.6° | 179.8° |
| C4 | C2 | C5 | C6 | 76.7° | 45.0° |
| C4 | C2 | C5 | N5 | 102.0° | 134.7° |
| C4 | C2 | C5 | C3 | 119.5° | 120.0° |
| C4 | C2 | C5 | C1 | 120.5° | 120.0° |
| C4 | C2 | C3 | C1 | 119.5° | 120.0° |
| C4 | C2 | C1 | H2 | 180.0° | 180.0° |
| C4 | C2 | C1 | H3 | 60.0° | 60.0° |
| C4 | C2 | C1 | H1 | 60.0° | 60.0° |
| C4 | C2 | C3 | H4 | 180.0° | 60.0° |
| C4 | C2 | C3 | H5 | 60.0° | 60.0° |
| C4 | C2 | C3 | H6 | 60.0° | 180.0° |
| C2 | C4 | H9 | H7 | 120.0° | 120.0° |
| C2 | C4 | H9 | H8 | 120.0° | 120.0° |
| C2 | C4 | H7 | H8 | 120.0° | 120.0° |
| C6 | C5 | N5 | C2 | 179.0° | 179.7° |
| C6 | C5 | C2 | C3 | 163.8° | 74.9° |
| C6 | C5 | C2 | C1 | 43.7° | 165.0° |
| N5 | C5 | C2 | C3 | 17.5° | 105.4° |
| N5 | C5 | C2 | C1 | 137.5° | 14.7° |
| N5 | C5 | C6 | H10 | 179.7° | 179.7° |
| C5 | C2 | C3 | C1 | 120.4° | 120.0° |
| C5 | C2 | C1 | H2 | 59.4° | 60.0° |
| C5 | C2 | C1 | H3 | 179.4° | 60.0° |
| C5 | C2 | C1 | H1 | 60.6° | 179.9° |
| C5 | C2 | C3 | H4 | 59.9° | 180.0° |
| C5 | C2 | C3 | H5 | 60.1° | 60.0° |
| C5 | C2 | C3 | H6 | 179.9° | 60.1° |
| C5 | C2 | C4 | H9 | 180.0° | 180.0° |
| C5 | C2 | C4 | H7 | 60.0° | 60.0° |
| C5 | C2 | C4 | H8 | 60.0° | 60.0° |
| C2 | C5 | C6 | H10 | 1.5° | 0.0° |
| C10 | C11 | S1 | C12 | 172.0° | 179.8° |
| C10 | C11 | C12 | O1 | 35.2° | 0.0° |
| C10 | C11 | C12 | N2 | 139.2° | 180.0° |
| C11 | C10 | C9 | H13 | 175.9° | 179.9° |
| S1 | C11 | C12 | O1 | 134.6° | 179.7° |
| S1 | C11 | C12 | N2 | 51.0° | 0.3° |
| S1 | C11 | C10 | H14 | 174.4° | 179.8° |
| C3 | C2 | C1 | H2 | 61.2° | 60.0° |
| C3 | C2 | C1 | H3 | 58.9° | 180.0° |
| C3 | C2 | C1 | H1 | 178.9° | 60.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C2 | C4 | H9 | 59.7° | 60.0° |
| C3 | C2 | C4 | H7 | 60.3° | 180.0° |
| C3 | C2 | C4 | H8 | 179.7° | 60.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.1° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 60.5° | 60.0° |
| C1 | C2 | C3 | H5 | 179.5° | 180.0° |
| C1 | C2 | C3 | H6 | 59.5° | 60.0° |
| C1 | C2 | C4 | H9 | 59.5° | 60.0° |
| C1 | C2 | C4 | H7 | 179.5° | 60.0° |
| C1 | C2 | C4 | H8 | 60.5° | 180.0° |
| C11 | C12 | O1 | N2 | 174.7° | 180.0° |
| C11 | C12 | N2 | N3 | 168.1° | 180.0° |
| C12 | C11 | C10 | H14 | 3.8° | 0.0° |
| C11 | C12 | N2 | H15 | 11.9° | 0.0° |
| O1 | C12 | N2 | N3 | 6.2° | 0.0° |
| O1 | C12 | N2 | H15 | 173.8° | 180.0° |
| C12 | N2 | N3 | H15 | 180.0° | 180.0° |
| C12 | N2 | N3 | C13 | 25.2° | 180.0° |
| C12 | N2 | N3 | H16 | 154.8° | 0.0° |
| N2 | N3 | C13 | H16 | 180.0° | 180.0° |
| N2 | N3 | C13 | O2 | 133.5° | 0.0° |
| N2 | N3 | C13 | C14 | 65.1° | 180.0° |
| N3 | C13 | O2 | C14 | 161.2° | 180.0° |
| N3 | C13 | C14 | F1 | 178.3° | 175.0° |
| N3 | C13 | C14 | F2 | 65.6° | 55.0° |
| C13 | N3 | N2 | H15 | 154.8° | 0.0° |
| N3 | C13 | C14 | H17 | 57.6° | 65.0° |
| O2 | C13 | C14 | F1 | 15.7° | 5.0° |
| O2 | C13 | C14 | F2 | 96.9° | 125.0° |
| O2 | C13 | N3 | H16 | 46.5° | 180.0° |
| O2 | C13 | C14 | H17 | 139.9° | 115.0° |
| C13 | C14 | F1 | F2 | 114.1° | 120.0° |
| C13 | C14 | F1 | H17 | 122.6° | 120.0° |
| C13 | C14 | F2 | H17 | 121.7° | 120.0° |
| C14 | C13 | N3 | H16 | 114.9° | 0.0° |
| F1 | C14 | F2 | H17 | 123.2° | 120.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H9 | C4 | H7 | H8 | 120.0° | 120.0° |
| H13 | C9 | C10 | H14 | 4.1° | 0.1° |
| H15 | N2 | N3 | H16 | 25.2° | 180.0° |
