A1I8C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S01 | C03 | sing | 1.76Å | 1.81Å | |
| C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| O01 | C08 | doub | 1.22Å | 1.16Å | |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.51Å | |
| C07 | C06 | doub | 1.40Å | 1.37Å | Aromatic |
| C08 | N01 | sing | 1.35Å | 1.45Å | |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | N01 | sing | 1.47Å | 1.45Å | |
| C09 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C01 | sing | 1.53Å | 1.53Å | |
| C01 | C15 | sing | 1.53Å | 1.56Å | |
| C15 | C14 | sing | 1.54Å | 1.55Å | |
| C15 | S02 | sing | 1.84Å | 1.71Å | |
| N03 | C14 | sing | 1.47Å | 1.41Å | |
| N03 | C11 | sing | 1.34Å | 1.50Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| S02 | C12 | sing | 1.85Å | 1.76Å | |
| C11 | O02 | doub | 1.22Å | 1.17Å | |
| C11 | N02 | sing | 1.34Å | 1.52Å | |
| C13 | C12 | sing | 1.54Å | 1.59Å | |
| C13 | N02 | sing | 1.47Å | 1.39Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| S01 | H3 | sing | 1.34Å | 1.30Å | |
| C02 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| N01 | H8 | sing | 0.97Å | 1.00Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| N02 | H13 | sing | 0.97Å | 1.00Å | |
| N03 | H14 | sing | 0.97Å | 1.00Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S01 | C03 | C02 | 119.2° | 120.0° |
| S01 | C03 | C04 | 121.3° | 120.0° |
| C03 | S01 | H3 | 102.0° | 103.0° |
| C02 | C03 | C04 | 119.6° | 120.0° |
| C03 | C02 | C07 | 120.1° | 119.8° |
| C03 | C02 | H4 | 120.0° | 120.1° |
| C03 | C04 | C05 | 119.9° | 120.2° |
| C03 | C04 | H5 | 120.0° | 119.9° |
| C02 | C07 | C08 | 117.2° | 120.1° |
| C02 | C07 | C06 | 120.9° | 119.8° |
| C07 | C02 | H4 | 119.9° | 120.1° |
| O01 | C08 | C07 | 116.6° | 120.0° |
| O01 | C08 | N01 | 119.4° | 120.0° |
| C04 | C05 | C06 | 120.7° | 120.2° |
| C05 | C04 | H5 | 120.1° | 119.9° |
| C04 | C05 | H6 | 119.7° | 119.9° |
| C08 | C07 | C06 | 121.9° | 120.1° |
| C07 | C08 | N01 | 124.0° | 120.0° |
| C07 | C06 | C05 | 118.9° | 120.0° |
| C07 | C06 | H7 | 120.6° | 120.0° |
| C08 | N01 | C09 | 116.4° | 120.0° |
| C08 | N01 | H8 | 121.8° | 120.0° |
| C06 | C05 | H6 | 119.7° | 119.9° |
| C05 | C06 | H7 | 120.6° | 120.0° |
| N01 | C09 | C10 | 111.1° | 109.5° |
| C09 | N01 | H8 | 121.8° | 120.0° |
| N01 | C09 | H9 | 109.0° | 109.5° |
| N01 | C09 | H10 | 109.1° | 109.5° |
| C09 | C10 | C16 | 110.4° | 109.5° |
| C10 | C09 | H9 | 109.1° | 109.5° |
| C10 | C09 | H10 | 109.0° | 109.5° |
| C09 | C10 | H11 | 109.2° | 109.5° |
| C09 | C10 | H12 | 109.2° | 109.5° |
| C10 | C16 | C01 | 109.1° | 109.5° |
| C16 | C10 | H11 | 109.3° | 109.4° |
| C16 | C10 | H12 | 109.2° | 109.5° |
| C10 | C16 | H20 | 109.6° | 109.5° |
| C10 | C16 | H21 | 109.6° | 109.4° |
| C16 | C01 | C15 | 109.0° | 109.5° |
| C16 | C01 | H1 | 109.6° | 109.5° |
| C16 | C01 | H2 | 109.6° | 109.5° |
| C01 | C16 | H20 | 109.5° | 109.5° |
| C01 | C16 | H21 | 109.5° | 109.5° |
| C01 | C15 | C14 | 111.0° | 110.8° |
| C01 | C15 | S02 | 108.8° | 110.8° |
| C15 | C01 | H1 | 109.6° | 109.5° |
| C15 | C01 | H2 | 109.6° | 109.5° |
| C01 | C15 | H19 | 110.3° | 110.7° |
| C14 | C15 | S02 | 107.7° | 102.7° |
| C15 | C14 | N03 | 110.0° | 109.2° |
| C15 | C14 | C13 | 108.9° | 112.6° |
| C15 | C14 | H18 | 109.0° | 110.5° |
| C14 | C15 | H19 | 110.5° | 110.7° |
| C15 | S02 | C12 | 94.2° | 94.6° |
| S02 | C15 | H19 | 108.5° | 110.9° |
| C14 | N03 | C11 | 107.2° | 109.0° |
| N03 | C14 | C13 | 108.8° | 104.0° |
| C14 | N03 | H14 | 126.4° | 125.5° |
| N03 | C14 | H18 | 111.0° | 110.2° |
| N03 | C11 | O02 | 125.9° | 123.1° |
| N03 | C11 | N02 | 108.0° | 113.9° |
| C11 | N03 | H14 | 126.4° | 125.5° |
| C14 | C13 | C12 | 108.2° | 112.3° |
| C14 | C13 | N02 | 108.7° | 104.0° |
| C14 | C13 | H17 | 110.1° | 110.7° |
| C13 | C14 | H18 | 109.1° | 110.1° |
| S02 | C12 | C13 | 106.0° | 102.6° |
| S02 | C12 | H15 | 110.3° | 110.8° |
| S02 | C12 | H16 | 110.3° | 110.8° |
| O02 | C11 | N02 | 126.1° | 123.1° |
| C11 | N02 | C13 | 107.3° | 109.1° |
| C11 | N02 | H13 | 126.4° | 125.5° |
| C12 | C13 | N02 | 108.1° | 109.2° |
| C13 | C12 | H15 | 110.3° | 110.6° |
| C13 | C12 | H16 | 110.3° | 111.2° |
| C12 | C13 | H17 | 109.4° | 110.2° |
| C13 | N02 | H13 | 126.3° | 125.5° |
| N02 | C13 | H17 | 112.2° | 110.2° |
| H1 | C01 | H2 | 109.4° | 109.4° |
| H9 | C09 | H10 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.5° | 110.7° |
| H20 | C16 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S01 | C03 | C02 | C04 | 180.0° | 180.0° |
| S01 | C03 | C02 | C07 | 179.9° | 179.9° |
| S01 | C03 | C04 | C05 | 179.9° | 179.9° |
| S01 | C03 | C02 | H4 | 0.1° | 0.3° |
| S01 | C03 | C04 | H5 | 0.1° | 0.0° |
| C03 | C02 | C07 | H4 | 180.0° | 179.8° |
| C02 | C03 | C04 | C05 | 0.2° | 0.1° |
| C03 | C02 | C07 | C08 | 179.7° | 179.7° |
| C03 | C02 | C07 | C06 | 0.1° | 0.1° |
| C02 | C03 | S01 | H3 | 180.0° | 90.0° |
| C02 | C03 | C04 | H5 | 179.9° | 180.0° |
| C04 | C03 | C02 | C07 | 0.1° | 0.1° |
| C03 | C04 | C05 | H5 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.0° | 0.1° |
| C04 | C03 | S01 | H3 | 0.0° | 90.0° |
| C04 | C03 | C02 | H4 | 179.9° | 179.7° |
| C03 | C04 | C05 | H6 | 180.0° | 180.0° |
| C02 | C07 | C08 | O01 | 8.9° | 0.0° |
| C02 | C07 | C08 | C06 | 179.8° | 179.6° |
| C02 | C07 | C08 | N01 | 169.7° | 180.0° |
| C02 | C07 | C06 | C05 | 0.2° | 0.1° |
| C02 | C07 | C06 | H7 | 179.8° | 180.0° |
| O01 | C08 | C07 | N01 | 178.6° | 180.0° |
| O01 | C08 | C07 | C06 | 171.4° | 179.7° |
| O01 | C08 | N01 | C09 | 0.8° | 0.0° |
| O01 | C08 | N01 | H8 | 179.2° | 180.0° |
| C04 | C05 | C06 | C07 | 0.2° | 0.1° |
| C04 | C05 | C06 | H6 | 180.0° | 179.9° |
| C04 | C05 | C06 | H7 | 179.8° | 180.0° |
| C08 | C07 | C06 | C05 | 179.5° | 179.8° |
| C07 | C08 | N01 | C09 | 179.4° | 180.0° |
| C08 | C07 | C02 | H4 | 0.3° | 0.0° |
| C08 | C07 | C06 | H7 | 0.5° | 0.4° |
| C07 | C08 | N01 | H8 | 0.7° | 0.0° |
| C06 | C07 | C08 | N01 | 10.0° | 0.3° |
| C07 | C06 | C05 | H7 | 180.0° | 179.8° |
| C06 | C07 | C02 | H4 | 180.0° | 179.7° |
| C07 | C06 | C05 | H6 | 179.8° | 180.0° |
| C08 | N01 | C09 | H8 | 180.0° | 180.0° |
| C08 | N01 | C09 | C10 | 79.7° | 180.0° |
| C08 | N01 | C09 | H9 | 40.5° | 60.0° |
| C08 | N01 | C09 | H10 | 160.0° | 59.9° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| N01 | C09 | C10 | H9 | 120.2° | 120.0° |
| N01 | C09 | C10 | H10 | 120.3° | 120.0° |
| N01 | C09 | C10 | C16 | 43.8° | 180.0° |
| N01 | C09 | H9 | H10 | 119.3° | 120.0° |
| N01 | C09 | C10 | H11 | 76.4° | 60.0° |
| N01 | C09 | C10 | H12 | 163.9° | 60.0° |
| C09 | C10 | C16 | H11 | 120.2° | 120.0° |
| C09 | C10 | C16 | H12 | 120.1° | 120.1° |
| C09 | C10 | C16 | C01 | 179.1° | 180.0° |
| C10 | C09 | N01 | H8 | 100.3° | 0.0° |
| C10 | C09 | H9 | H10 | 119.2° | 120.0° |
| C09 | C10 | H11 | H12 | 119.6° | 120.0° |
| C09 | C10 | C16 | H20 | 59.1° | 59.9° |
| C09 | C10 | C16 | H21 | 61.0° | 60.0° |
| C10 | C16 | C01 | H20 | 119.9° | 120.1° |
| C10 | C16 | C01 | H21 | 119.9° | 120.0° |
| C10 | C16 | C01 | C15 | 173.3° | 180.0° |
| C10 | C16 | C01 | H1 | 53.3° | 60.0° |
| C10 | C16 | C01 | H2 | 66.8° | 60.0° |
| C16 | C10 | C09 | H9 | 164.0° | 60.0° |
| C16 | C10 | C09 | H10 | 76.5° | 59.9° |
| C16 | C10 | H11 | H12 | 119.6° | 120.0° |
| C10 | C16 | H20 | H21 | 120.2° | 119.9° |
| C16 | C01 | C15 | H1 | 119.9° | 120.0° |
| C16 | C01 | C15 | H2 | 119.9° | 120.0° |
| C16 | C01 | C15 | C14 | 171.5° | 175.0° |
| C16 | C01 | C15 | S02 | 70.1° | 71.7° |
| C16 | C01 | H1 | H2 | 120.2° | 120.0° |
| C01 | C16 | C10 | H11 | 60.8° | 60.0° |
| C01 | C16 | C10 | H12 | 58.9° | 59.9° |
| C16 | C01 | C15 | H19 | 48.7° | 51.8° |
| C01 | C16 | H20 | H21 | 120.2° | 120.0° |
| C01 | C15 | C14 | S02 | 119.0° | 118.3° |
| C01 | C15 | C14 | H19 | 122.7° | 123.2° |
| C01 | C15 | S02 | H19 | 120.0° | 123.4° |
| C01 | C15 | C14 | N03 | 27.8° | 28.0° |
| C01 | C15 | C14 | C13 | 147.0° | 143.1° |
| C01 | C15 | S02 | C12 | 157.2° | 153.1° |
| C15 | C01 | H1 | H2 | 120.2° | 120.0° |
| C01 | C15 | C14 | H18 | 94.1° | 93.4° |
| C15 | C01 | C16 | H20 | 66.8° | 60.0° |
| C15 | C01 | C16 | H21 | 53.3° | 60.0° |
| C14 | C15 | S02 | H19 | 119.6° | 118.3° |
| C15 | C14 | N03 | C13 | 119.3° | 120.5° |
| C15 | C14 | N03 | H18 | 120.7° | 121.6° |
| C15 | C14 | N03 | C11 | 119.9° | 120.2° |
| C15 | C14 | C13 | H18 | 118.9° | 123.8° |
| C14 | C15 | S02 | C12 | 36.7° | 34.8° |
| C15 | C14 | C13 | C12 | 3.6° | 0.2° |
| C15 | C14 | C13 | N02 | 120.8° | 117.7° |
| C14 | C15 | C01 | H1 | 51.6° | 65.0° |
| C14 | C15 | C01 | H2 | 68.5° | 55.0° |
| C15 | C14 | N03 | H14 | 60.2° | 59.5° |
| C15 | C14 | C13 | H17 | 115.9° | 123.9° |
| S02 | C15 | C14 | N03 | 91.2° | 90.3° |
| S02 | C15 | C14 | C13 | 28.0° | 24.7° |
| C15 | S02 | C12 | C13 | 33.9° | 35.0° |
| S02 | C15 | C01 | H1 | 169.9° | 48.3° |
| S02 | C15 | C01 | H2 | 49.8° | 168.2° |
| C15 | S02 | C12 | H15 | 153.3° | 153.0° |
| C15 | S02 | C12 | H16 | 85.6° | 83.8° |
| S02 | C15 | C14 | H18 | 146.9° | 148.3° |
| C14 | N03 | C11 | H14 | 180.0° | 179.6° |
| N03 | C14 | C13 | H18 | 121.2° | 118.1° |
| C14 | N03 | C11 | O02 | 179.8° | 180.0° |
| C14 | N03 | C11 | N02 | 0.1° | 0.1° |
| N03 | C14 | C13 | C12 | 116.3° | 118.4° |
| N03 | C14 | C13 | N02 | 0.9° | 0.4° |
| N03 | C14 | C13 | H17 | 124.2° | 118.0° |
| N03 | C14 | C15 | H19 | 150.5° | 151.2° |
| C11 | N03 | C14 | C13 | 0.6° | 0.3° |
| N03 | C11 | O02 | N02 | 180.0° | 179.9° |
| N03 | C11 | N02 | C13 | 0.4° | 0.2° |
| N03 | C11 | N02 | H13 | 179.6° | 180.0° |
| C11 | N03 | C14 | H18 | 119.4° | 118.3° |
| C14 | C13 | C12 | S02 | 21.1° | 24.9° |
| C14 | C13 | N02 | C11 | 0.8° | 0.4° |
| C14 | C13 | C12 | N02 | 117.6° | 114.8° |
| C14 | C13 | C12 | H17 | 119.9° | 123.9° |
| C14 | C13 | N02 | H17 | 122.0° | 118.7° |
| C14 | C13 | N02 | H13 | 179.2° | 179.8° |
| C13 | C14 | N03 | H14 | 179.4° | 179.9° |
| C14 | C13 | C12 | H15 | 140.5° | 143.1° |
| C14 | C13 | C12 | H16 | 98.4° | 93.6° |
| C13 | C14 | C15 | H19 | 90.3° | 93.7° |
| S02 | C12 | C13 | H15 | 119.4° | 118.2° |
| S02 | C12 | C13 | H16 | 119.4° | 118.5° |
| S02 | C12 | C13 | N02 | 96.5° | 89.9° |
| S02 | C12 | H15 | H16 | 121.6° | 123.3° |
| S02 | C12 | C13 | H17 | 141.0° | 148.9° |
| C12 | S02 | C15 | H19 | 82.8° | 83.5° |
| O02 | C11 | N02 | C13 | 179.6° | 179.7° |
| O02 | C11 | N02 | H13 | 0.4° | 0.1° |
| O02 | C11 | N03 | H14 | 0.2° | 0.4° |
| C11 | N02 | C13 | C12 | 116.5° | 120.4° |
| C11 | N02 | C13 | H13 | 180.0° | 179.8° |
| N02 | C11 | N03 | H14 | 179.9° | 179.7° |
| C11 | N02 | C13 | H17 | 122.8° | 118.3° |
| C12 | C13 | N02 | H17 | 120.7° | 121.2° |
| C12 | C13 | N02 | H13 | 63.5° | 59.8° |
| C13 | C12 | H15 | H16 | 121.6° | 123.7° |
| C12 | C13 | C14 | H18 | 122.5° | 123.5° |
| N02 | C13 | C12 | H15 | 23.0° | 28.2° |
| N02 | C13 | C12 | H16 | 144.1° | 151.6° |
| N02 | C13 | C14 | H18 | 120.3° | 118.5° |
| H1 | C01 | C15 | H19 | 71.2° | 171.8° |
| H1 | C01 | C16 | H20 | 173.3° | 180.0° |
| H1 | C01 | C16 | H21 | 66.6° | 60.0° |
| H2 | C01 | C15 | H19 | 168.7° | 68.3° |
| H2 | C01 | C16 | H20 | 53.1° | 60.1° |
| H2 | C01 | C16 | H21 | 173.3° | 180.0° |
| H5 | C04 | C05 | H6 | 0.1° | 0.1° |
| H6 | C05 | C06 | H7 | 0.2° | 0.1° |
| H8 | N01 | C09 | H9 | 139.5° | 120.0° |
| H8 | N01 | C09 | H10 | 19.9° | 120.0° |
| H9 | C09 | C10 | H11 | 43.9° | 180.0° |
| H9 | C09 | C10 | H12 | 75.9° | 60.0° |
| H10 | C09 | C10 | H11 | 163.4° | 60.0° |
| H10 | C09 | C10 | H12 | 43.7° | 180.0° |
| H11 | C10 | C16 | H20 | 179.3° | 60.1° |
| H11 | C10 | C16 | H21 | 59.1° | 180.0° |
| H12 | C10 | C16 | H20 | 61.0° | 180.0° |
| H12 | C10 | C16 | H21 | 178.9° | 60.1° |
| H13 | N02 | C13 | H17 | 57.2° | 61.4° |
| H14 | N03 | C14 | H18 | 60.6° | 62.1° |
| H15 | C12 | C13 | H17 | 99.5° | 93.0° |
| H16 | C12 | C13 | H17 | 21.6° | 30.4° |
| H17 | C13 | C14 | H18 | 3.0° | 0.1° |
| H18 | C14 | C15 | H19 | 28.6° | 29.8° |
