A1I4B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.50Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.44Å | |
| C6 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C7 | sing | 1.39Å | 1.41Å | |
| C7 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
| N2 | C8 | sing | 1.34Å | 1.33Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.39Å | Aromatic |
| C9 | S1 | sing | 1.71Å | 1.68Å | Aromatic |
| C8 | C10 | sing | 1.47Å | 1.48Å | |
| C10 | O1 | sing | 1.35Å | 1.28Å | |
| C10 | O2 | doub | 1.22Å | 1.31Å | |
| N1 | C11 | sing | 1.40Å | 1.36Å | |
| C11 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | N4 | doub | 1.28Å | 1.34Å | Aromatic |
| N4 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | N5 | sing | 1.40Å | 1.37Å | |
| N5 | C13 | sing | 1.38Å | 1.37Å | |
| C13 | N6 | doub | 1.29Å | 1.34Å | Aromatic |
| N6 | C14 | sing | 1.35Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.37Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | S2 | sing | 1.76Å | 1.73Å | Aromatic |
| C2 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | S2 | sing | 1.76Å | 1.74Å | Aromatic |
| C3 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C19 | doub | 1.40Å | 1.44Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 122.1° | 121.1° |
| C1 | C2 | C12 | 120.8° | 121.1° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C3 | C4 | 122.0° | 119.9° |
| C3 | C2 | C12 | 116.9° | 117.8° |
| C2 | C3 | C11 | 119.4° | 118.2° |
| C3 | C4 | C5 | 110.5° | 110.4° |
| C4 | C3 | C11 | 118.6° | 121.9° |
| C3 | C4 | H5 | 109.2° | 109.3° |
| C3 | C4 | H4 | 109.2° | 109.3° |
| C4 | C5 | C6 | 112.2° | 108.9° |
| C5 | C4 | H5 | 109.2° | 109.4° |
| C5 | C4 | H4 | 109.2° | 109.3° |
| C4 | C5 | H7 | 108.8° | 109.5° |
| C4 | C5 | H6 | 108.8° | 109.6° |
| C5 | C6 | N1 | 111.4° | 108.0° |
| C6 | C5 | H7 | 108.8° | 109.6° |
| C6 | C5 | H6 | 108.8° | 109.6° |
| C5 | C6 | H9 | 109.0° | 109.7° |
| C5 | C6 | H8 | 109.0° | 109.8° |
| C6 | N1 | C7 | 119.6° | 120.6° |
| C6 | N1 | C11 | 119.4° | 118.9° |
| N1 | C6 | H9 | 109.0° | 109.7° |
| N1 | C6 | H8 | 109.0° | 109.8° |
| N1 | C7 | N2 | 123.4° | 125.3° |
| C7 | N1 | C11 | 120.6° | 120.6° |
| N1 | C7 | S1 | 127.3° | 125.3° |
| C7 | N2 | C8 | 117.6° | 115.6° |
| N2 | C7 | S1 | 109.2° | 109.5° |
| N2 | C8 | C9 | 110.3° | 115.0° |
| N2 | C8 | C10 | 123.4° | 122.5° |
| C8 | C9 | S1 | 112.7° | 109.2° |
| C9 | C8 | C10 | 126.0° | 122.5° |
| C8 | C9 | H10 | 123.7° | 125.4° |
| C9 | S1 | C7 | 90.1° | 90.7° |
| S1 | C9 | H10 | 123.6° | 125.4° |
| C8 | C10 | O1 | 119.9° | 120.0° |
| C8 | C10 | O2 | 117.8° | 120.0° |
| O1 | C10 | O2 | 121.8° | 119.9° |
| C10 | O1 | H11 | 109.5° | 117.0° |
| N1 | C11 | N3 | 118.1° | 119.7° |
| N1 | C11 | C3 | 122.6° | 120.5° |
| C11 | N3 | N4 | 122.9° | 122.1° |
| N3 | C11 | C3 | 119.3° | 119.8° |
| N3 | N4 | C12 | 120.3° | 122.2° |
| N4 | C12 | N5 | 119.3° | 120.1° |
| N4 | C12 | C2 | 121.0° | 119.8° |
| C12 | N5 | C13 | 123.9° | 120.0° |
| N5 | C12 | C2 | 119.7° | 120.1° |
| C12 | N5 | H12 | 118.1° | 120.0° |
| N5 | C13 | N6 | 120.4° | 124.8° |
| N5 | C13 | S2 | 127.5° | 124.8° |
| C13 | N5 | H12 | 118.0° | 120.0° |
| C13 | N6 | C14 | 114.5° | 118.0° |
| N6 | C13 | S2 | 112.1° | 110.3° |
| N6 | C14 | C15 | 128.1° | 128.8° |
| N6 | C14 | C19 | 112.6° | 112.8° |
| C14 | C15 | C16 | 120.0° | 120.5° |
| C15 | C14 | C19 | 119.2° | 118.4° |
| C14 | C15 | H13 | 120.0° | 119.8° |
| C15 | C16 | C17 | 120.6° | 120.6° |
| C16 | C15 | H13 | 120.0° | 119.7° |
| C15 | C16 | H14 | 119.7° | 119.7° |
| C16 | C17 | C18 | 120.8° | 120.0° |
| C17 | C16 | H14 | 119.7° | 119.7° |
| C16 | C17 | H15 | 119.6° | 120.0° |
| C17 | C18 | C19 | 119.7° | 120.2° |
| C18 | C17 | H15 | 119.6° | 120.0° |
| C17 | C18 | H16 | 120.1° | 119.9° |
| C18 | C19 | S2 | 131.2° | 131.2° |
| C18 | C19 | C14 | 119.8° | 120.4° |
| C19 | C18 | H16 | 120.2° | 119.9° |
| C19 | S2 | C13 | 91.8° | 90.5° |
| S2 | C19 | C14 | 109.0° | 108.4° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H5 | C4 | H4 | 109.5° | 109.2° |
| H7 | C5 | H6 | 109.5° | 109.7° |
| H9 | C6 | H8 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C12 | 175.0° | 179.7° |
| C1 | C2 | C3 | C4 | 3.2° | 0.2° |
| C1 | C2 | C12 | N4 | 176.9° | 179.7° |
| C1 | C2 | C12 | N5 | 5.3° | 0.0° |
| C1 | C2 | C3 | C11 | 177.1° | 179.9° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C3 | C4 | C11 | 179.7° | 179.9° |
| C2 | C3 | C4 | C5 | 158.6° | 159.9° |
| C2 | C3 | C11 | N1 | 175.8° | 179.8° |
| C2 | C3 | C11 | N3 | 3.5° | 0.1° |
| C3 | C2 | C12 | N4 | 1.8° | 0.6° |
| C3 | C2 | C12 | N5 | 179.5° | 179.7° |
| C3 | C2 | C1 | H3 | 87.4° | 90.0° |
| C3 | C2 | C1 | H2 | 152.6° | 150.0° |
| C3 | C2 | C1 | H1 | 32.6° | 29.9° |
| C2 | C3 | C4 | H5 | 38.5° | 79.7° |
| C2 | C3 | C4 | H4 | 81.2° | 39.7° |
| C3 | C4 | C5 | H5 | 120.2° | 120.3° |
| C3 | C4 | C5 | H4 | 120.2° | 120.2° |
| C3 | C4 | C5 | C6 | 52.2° | 50.8° |
| C4 | C3 | C11 | N1 | 3.9° | 0.4° |
| C4 | C3 | C11 | N3 | 176.8° | 179.7° |
| C4 | C3 | C2 | C12 | 178.3° | 179.9° |
| C3 | C4 | H5 | H4 | 119.6° | 119.5° |
| C3 | C4 | C5 | H7 | 68.2° | 170.6° |
| C3 | C4 | C5 | H6 | 172.6° | 69.0° |
| C4 | C5 | C6 | H7 | 120.4° | 119.8° |
| C4 | C5 | C6 | H6 | 120.4° | 119.8° |
| C4 | C5 | C6 | N1 | 56.5° | 63.2° |
| C5 | C4 | C3 | C11 | 21.6° | 20.2° |
| C5 | C4 | H5 | H4 | 119.5° | 119.6° |
| C4 | C5 | H7 | H6 | 118.8° | 120.3° |
| C4 | C5 | C6 | H9 | 176.8° | 56.4° |
| C4 | C5 | C6 | H8 | 63.8° | 177.1° |
| C5 | C6 | N1 | H9 | 120.3° | 119.6° |
| C5 | C6 | N1 | H8 | 120.3° | 119.7° |
| C5 | C6 | N1 | C7 | 156.3° | 134.9° |
| C5 | C6 | N1 | C11 | 30.4° | 45.0° |
| C6 | C5 | C4 | H5 | 172.3° | 69.5° |
| C6 | C5 | C4 | H4 | 68.0° | 171.0° |
| C6 | C5 | H7 | H6 | 118.7° | 120.3° |
| C5 | C6 | H9 | H8 | 119.1° | 120.7° |
| C6 | N1 | C7 | C11 | 173.2° | 179.9° |
| C6 | N1 | C7 | N2 | 0.3° | 180.0° |
| C6 | N1 | C11 | N3 | 179.5° | 166.4° |
| C6 | N1 | C11 | C3 | 0.2° | 13.8° |
| C6 | N1 | C7 | S1 | 176.6° | 0.3° |
| N1 | C6 | C5 | H7 | 63.9° | 177.0° |
| N1 | C6 | C5 | H6 | 177.0° | 56.6° |
| N1 | C6 | H9 | H8 | 119.1° | 120.8° |
| N1 | C7 | N2 | S1 | 177.4° | 179.7° |
| N1 | C7 | N2 | C8 | 179.1° | 179.9° |
| N1 | C7 | S1 | C9 | 177.2° | 180.0° |
| C7 | N1 | C11 | N3 | 6.2° | 13.7° |
| C7 | N1 | C11 | C3 | 173.1° | 166.2° |
| C7 | N1 | C6 | H9 | 36.0° | 105.5° |
| C7 | N1 | C6 | H8 | 83.4° | 15.3° |
| C7 | N2 | C8 | C9 | 3.0° | 0.0° |
| N2 | C7 | S1 | C9 | 0.0° | 0.3° |
| C7 | N2 | C8 | C10 | 178.4° | 180.0° |
| N2 | C7 | N1 | C11 | 172.9° | 0.0° |
| N2 | C8 | C9 | C10 | 175.3° | 180.0° |
| N2 | C8 | C9 | S1 | 2.9° | 0.2° |
| N2 | C8 | C10 | O1 | 176.1° | 0.0° |
| N2 | C8 | C10 | O2 | 11.9° | 180.0° |
| C8 | N2 | C7 | S1 | 1.7° | 0.2° |
| N2 | C8 | C9 | H10 | 177.1° | 179.9° |
| C8 | C9 | S1 | H10 | 180.0° | 179.9° |
| C9 | C8 | C10 | O1 | 9.2° | 180.0° |
| C9 | C8 | C10 | O2 | 162.8° | 0.0° |
| C8 | C9 | S1 | C7 | 1.7° | 0.3° |
| S1 | C9 | C8 | C10 | 178.2° | 179.8° |
| C8 | C10 | O1 | O2 | 171.7° | 180.0° |
| C10 | C8 | C9 | H10 | 1.8° | 0.0° |
| C8 | C10 | O1 | H11 | 171.7° | 180.0° |
| O2 | C10 | O1 | H11 | 0.0° | 0.0° |
| N1 | C11 | N3 | C3 | 179.3° | 179.9° |
| N1 | C11 | N3 | N4 | 174.5° | 179.8° |
| C11 | N1 | C7 | S1 | 10.2° | 179.7° |
| C11 | N1 | C6 | H9 | 150.7° | 74.6° |
| C11 | N1 | C6 | H8 | 89.9° | 164.7° |
| C11 | N3 | N4 | C12 | 4.6° | 0.3° |
| N3 | N4 | C12 | N5 | 179.3° | 179.6° |
| N3 | N4 | C12 | C2 | 3.0° | 0.6° |
| N4 | N3 | C11 | C3 | 4.8° | 0.1° |
| N4 | C12 | N5 | C2 | 177.8° | 179.8° |
| N4 | C12 | N5 | C13 | 18.4° | 0.3° |
| N4 | C12 | N5 | H12 | 161.6° | 179.8° |
| C12 | N5 | C13 | H12 | 180.0° | 180.0° |
| C12 | N5 | C13 | N6 | 175.1° | 180.0° |
| C12 | N5 | C13 | S2 | 2.3° | 0.3° |
| N5 | C13 | N6 | S2 | 177.8° | 179.7° |
| N5 | C13 | N6 | C14 | 177.0° | 179.9° |
| N5 | C13 | S2 | C19 | 176.4° | 180.0° |
| C13 | N5 | C12 | C2 | 163.8° | 180.0° |
| C13 | N6 | C14 | C15 | 179.7° | 180.0° |
| N6 | C13 | S2 | C19 | 1.3° | 0.3° |
| C13 | N6 | C14 | C19 | 0.1° | 0.0° |
| N6 | C13 | N5 | H12 | 4.9° | 0.0° |
| N6 | C14 | C15 | C19 | 179.8° | 180.0° |
| N6 | C14 | C15 | C16 | 179.7° | 179.9° |
| N6 | C14 | C19 | C18 | 179.7° | 180.0° |
| N6 | C14 | C19 | S2 | 1.0° | 0.3° |
| C14 | N6 | C13 | S2 | 0.9° | 0.2° |
| N6 | C14 | C15 | H13 | 0.4° | 0.0° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.5° | 0.1° |
| C15 | C14 | C19 | C18 | 0.1° | 0.0° |
| C15 | C14 | C19 | S2 | 178.8° | 179.7° |
| C14 | C15 | C16 | H14 | 179.5° | 180.0° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.2° | 0.1° |
| C16 | C15 | C14 | C19 | 0.1° | 0.0° |
| C15 | C16 | C17 | H15 | 178.8° | 180.0° |
| C16 | C17 | C18 | H15 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.3° | 0.0° |
| C17 | C16 | C15 | H13 | 179.5° | 180.0° |
| C16 | C17 | C18 | H16 | 178.8° | 179.9° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | S2 | 177.8° | 179.7° |
| C17 | C18 | C19 | C14 | 0.6° | 0.0° |
| C18 | C17 | C16 | H14 | 178.8° | 180.0° |
| C18 | C19 | S2 | C14 | 178.5° | 179.7° |
| C18 | C19 | S2 | C13 | 179.8° | 180.0° |
| C19 | C18 | C17 | H15 | 178.7° | 179.9° |
| S2 | C19 | C18 | H16 | 2.2° | 0.3° |
| C12 | C2 | C3 | C11 | 2.0° | 0.2° |
| C12 | C2 | C1 | H3 | 87.5° | 90.3° |
| C12 | C2 | C1 | H2 | 32.5° | 29.7° |
| C12 | C2 | C1 | H1 | 152.5° | 149.7° |
| C2 | C12 | N5 | H12 | 16.2° | 0.0° |
| C13 | S2 | C19 | C14 | 1.3° | 0.3° |
| S2 | C13 | N5 | H12 | 177.6° | 179.7° |
| C11 | C3 | C4 | H5 | 141.8° | 100.1° |
| C11 | C3 | C4 | H4 | 98.5° | 140.5° |
| C19 | C14 | C15 | H13 | 179.9° | 180.0° |
| C14 | C19 | C18 | H16 | 179.4° | 180.0° |
| C7 | S1 | C9 | H10 | 178.3° | 179.9° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H5 | C4 | C5 | H7 | 51.9° | 50.3° |
| H5 | C4 | C5 | H6 | 67.2° | 170.7° |
| H4 | C4 | C5 | H7 | 171.6° | 69.1° |
| H4 | C4 | C5 | H6 | 52.4° | 51.2° |
| H7 | C5 | C6 | H9 | 56.4° | 63.4° |
| H7 | C5 | C6 | H8 | 175.8° | 57.3° |
| H6 | C5 | C6 | H9 | 62.7° | 176.2° |
| H6 | C5 | C6 | H8 | 56.7° | 63.0° |
| H13 | C15 | C16 | H14 | 0.5° | 0.0° |
| H14 | C16 | C17 | H15 | 1.2° | 0.1° |
| H15 | C17 | C18 | H16 | 1.3° | 0.0° |
