A1IG8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N2 | sing | 1.46Å | 1.46Å | |
| C15 | S2 | sing | 1.86Å | 1.86Å | |
| C15 | C14 | sing | 1.55Å | 1.55Å | |
| C15 | N2 | sing | 1.47Å | 1.47Å | |
| S2 | C16 | sing | 1.81Å | 1.81Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | N1 | sing | 1.48Å | 1.48Å | |
| N2 | FE3 | sing | 2.13Å | 2.13Å | |
| N2 | C17 | sing | 1.48Å | 1.48Å | |
| C13 | S1 | sing | 1.80Å | 1.80Å | |
| FE3 | N1 | sing | 2.05Å | 2.05Å | |
| FE3 | O1 | sing | 2.02Å | 2.02Å | |
| FE3 | O21 | sing | 1.99Å | 1.99Å | |
| N1 | C12 | doub | 1.28Å | 1.28Å | |
| S1 | C12 | sing | 1.76Å | 1.76Å | |
| C16 | C17 | sing | 1.57Å | 1.57Å | |
| C17 | C19 | sing | 1.54Å | 1.54Å | |
| C12 | C6 | sing | 1.47Å | 1.47Å | |
| O1 | C1 | sing | 1.37Å | 1.37Å | |
| C6 | C1 | doub | 1.43Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| O21 | C19 | sing | 1.26Å | 1.26Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | O20 | doub | 1.25Å | 1.25Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C15 | H15 | sing | 1.10Å | 1.10Å | |
| C17 | H17 | sing | 1.10Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H183 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | N2 | C15 | 98.2° | 98.2° |
| C18 | N2 | FE3 | 115.3° | 115.3° |
| C18 | N2 | C17 | 106.9° | 106.9° |
| N2 | C18 | H182 | 109.5° | 109.5° |
| N2 | C18 | H181 | 109.5° | 109.5° |
| N2 | C18 | H183 | 109.5° | 109.5° |
| S2 | C15 | C14 | 116.9° | 116.9° |
| S2 | C15 | N2 | 104.9° | 104.9° |
| C15 | S2 | C16 | 96.2° | 96.2° |
| S2 | C15 | H15 | 104.8° | 104.8° |
| C14 | C15 | N2 | 113.1° | 113.1° |
| C15 | C14 | C13 | 119.5° | 119.5° |
| C15 | C14 | N1 | 111.0° | 111.0° |
| C14 | C15 | H15 | 107.8° | 107.8° |
| C15 | C14 | H14 | 107.1° | 107.1° |
| C15 | N2 | FE3 | 107.2° | 107.2° |
| C15 | N2 | C17 | 116.0° | 116.0° |
| N2 | C15 | H15 | 108.8° | 108.8° |
| S2 | C16 | C17 | 106.9° | 106.9° |
| S2 | C16 | H162 | 110.1° | 110.1° |
| S2 | C16 | H161 | 110.1° | 110.1° |
| C13 | C14 | N1 | 103.5° | 103.5° |
| C14 | C13 | S1 | 103.8° | 103.8° |
| C14 | C13 | H131 | 110.9° | 110.9° |
| C14 | C13 | H132 | 110.9° | 110.9° |
| C13 | C14 | H14 | 107.3° | 107.3° |
| C14 | N1 | FE3 | 106.9° | 106.9° |
| C14 | N1 | C12 | 107.4° | 107.4° |
| N1 | C14 | H14 | 107.9° | 107.9° |
| FE3 | N2 | C17 | 112.7° | 112.7° |
| N2 | FE3 | N1 | 79.1° | 79.1° |
| N2 | FE3 | O1 | 165.1° | 165.1° |
| N2 | FE3 | O21 | 77.3° | 77.3° |
| N2 | C17 | C16 | 110.7° | 110.7° |
| N2 | C17 | C19 | 108.4° | 108.4° |
| N2 | C17 | H17 | 107.8° | 107.8° |
| C13 | S1 | C12 | 88.1° | 88.1° |
| S1 | C13 | H131 | 110.9° | 110.9° |
| S1 | C13 | H132 | 110.8° | 110.8° |
| N1 | FE3 | O1 | 88.1° | 88.1° |
| N1 | FE3 | O21 | 76.7° | 76.7° |
| FE3 | N1 | C12 | 131.2° | 131.2° |
| O1 | FE3 | O21 | 92.3° | 92.3° |
| FE3 | O1 | C1 | 128.0° | 128.0° |
| FE3 | O21 | C19 | 123.2° | 123.2° |
| N1 | C12 | S1 | 116.9° | 116.9° |
| N1 | C12 | C6 | 121.9° | 121.9° |
| S1 | C12 | C6 | 121.2° | 121.2° |
| C16 | C17 | C19 | 115.8° | 115.8° |
| C16 | C17 | H17 | 106.7° | 106.7° |
| C17 | C16 | H162 | 110.1° | 110.1° |
| C17 | C16 | H161 | 110.1° | 110.1° |
| C17 | C19 | O21 | 115.8° | 115.8° |
| C17 | C19 | O20 | 118.0° | 118.0° |
| C19 | C17 | H17 | 107.1° | 107.1° |
| C12 | C6 | C1 | 124.3° | 124.3° |
| C12 | C6 | C5 | 115.7° | 115.7° |
| O1 | C1 | C6 | 124.6° | 124.6° |
| O1 | C1 | C2 | 117.5° | 117.5° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C6 | C1 | C2 | 117.9° | 117.9° |
| C6 | C5 | C4 | 120.5° | 120.5° |
| C6 | C5 | H5 | 119.8° | 119.8° |
| C1 | C2 | C3 | 121.4° | 121.4° |
| C1 | C2 | H2 | 119.3° | 119.3° |
| O21 | C19 | O20 | 126.2° | 126.2° |
| C5 | C4 | C3 | 119.8° | 119.8° |
| C5 | C4 | H4 | 120.1° | 120.1° |
| C4 | C5 | H5 | 119.8° | 119.8° |
| C2 | C3 | C4 | 120.5° | 120.5° |
| C3 | C2 | H2 | 119.3° | 119.3° |
| C2 | C3 | H3 | 119.8° | 119.8° |
| C3 | C4 | H4 | 120.1° | 120.1° |
| C4 | C3 | H3 | 119.8° | 119.8° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.4° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | N2 | C15 | S2 | 88.2° | 88.2° |
| C18 | N2 | C15 | C14 | 143.3° | 143.3° |
| C18 | N2 | C15 | FE3 | 119.8° | 119.8° |
| C18 | N2 | C15 | C17 | 113.3° | 113.3° |
| C18 | N2 | FE3 | C17 | 123.1° | 123.1° |
| C18 | N2 | FE3 | N1 | 144.7° | 144.7° |
| C18 | N2 | FE3 | O1 | 176.3° | 176.3° |
| C18 | N2 | FE3 | O21 | 136.7° | 136.7° |
| C18 | N2 | C17 | C16 | 87.2° | 87.2° |
| C18 | N2 | C17 | C19 | 144.8° | 144.8° |
| C18 | N2 | C15 | H15 | 23.5° | 23.5° |
| C18 | N2 | C17 | H17 | 29.2° | 29.2° |
| N2 | C18 | H182 | H181 | 120.0° | 120.0° |
| N2 | C18 | H182 | H183 | 120.0° | 120.0° |
| N2 | C18 | H181 | H183 | 120.0° | 120.0° |
| S2 | C15 | C14 | N2 | 122.0° | 122.0° |
| S2 | C15 | C14 | H15 | 117.7° | 117.7° |
| S2 | C15 | N2 | H15 | 111.7° | 111.7° |
| S2 | C15 | C14 | C13 | 8.4° | 8.4° |
| S2 | C15 | C14 | N1 | 111.9° | 111.9° |
| S2 | C15 | N2 | FE3 | 152.1° | 152.1° |
| S2 | C15 | N2 | C17 | 25.2° | 25.2° |
| C15 | S2 | C16 | C17 | 7.3° | 7.3° |
| S2 | C15 | C14 | H14 | 130.6° | 130.6° |
| C15 | S2 | C16 | H162 | 126.9° | 126.9° |
| C15 | S2 | C16 | H161 | 112.3° | 112.3° |
| C14 | C15 | N2 | H15 | 119.8° | 119.8° |
| C14 | C15 | S2 | C16 | 108.2° | 108.2° |
| C15 | C14 | C13 | N1 | 124.0° | 124.0° |
| C15 | C14 | C13 | H14 | 122.1° | 122.1° |
| C15 | C14 | N1 | H14 | 117.0° | 117.0° |
| C14 | C15 | N2 | FE3 | 23.6° | 23.6° |
| C14 | C15 | N2 | C17 | 103.3° | 103.3° |
| C15 | C14 | C13 | S1 | 166.9° | 166.9° |
| C15 | C14 | N1 | FE3 | 40.3° | 40.3° |
| C15 | C14 | N1 | C12 | 174.9° | 174.9° |
| C15 | C14 | C13 | H131 | 47.8° | 47.8° |
| C15 | C14 | C13 | H132 | 74.0° | 74.0° |
| N2 | C15 | S2 | C16 | 18.0° | 18.0° |
| N2 | C15 | C14 | C13 | 130.4° | 130.4° |
| N2 | C15 | C14 | N1 | 10.1° | 10.1° |
| C15 | N2 | FE3 | C17 | 128.8° | 128.8° |
| C15 | N2 | FE3 | N1 | 36.6° | 36.6° |
| C15 | N2 | FE3 | O1 | 68.2° | 68.2° |
| C15 | N2 | FE3 | O21 | 115.2° | 115.2° |
| C15 | N2 | C17 | C16 | 21.0° | 21.0° |
| C15 | N2 | C17 | C19 | 107.0° | 107.0° |
| C15 | N2 | C17 | H17 | 137.4° | 137.4° |
| N2 | C15 | C14 | H14 | 107.4° | 107.4° |
| C15 | N2 | C18 | H182 | 180.0° | 180.0° |
| C15 | N2 | C18 | H181 | 60.0° | 60.0° |
| C15 | N2 | C18 | H183 | 60.0° | 60.0° |
| S2 | C16 | C17 | N2 | 5.6° | 5.6° |
| S2 | C16 | C17 | H162 | 119.6° | 119.6° |
| S2 | C16 | C17 | H161 | 119.6° | 119.6° |
| S2 | C16 | C17 | C19 | 118.2° | 118.2° |
| C16 | S2 | C15 | H15 | 132.5° | 132.5° |
| S2 | C16 | C17 | H17 | 122.7° | 122.7° |
| S2 | C16 | H162 | H161 | 121.2° | 121.2° |
| C13 | C14 | N1 | H14 | 113.5° | 113.5° |
| C14 | C13 | S1 | H131 | 119.1° | 119.1° |
| C14 | C13 | S1 | H132 | 119.1° | 119.1° |
| C13 | C14 | N1 | FE3 | 169.7° | 169.7° |
| C13 | C14 | N1 | C12 | 45.4° | 45.4° |
| C14 | C13 | S1 | C12 | 24.8° | 24.8° |
| C14 | C13 | H131 | H132 | 122.6° | 122.6° |
| C13 | C14 | C15 | H15 | 109.3° | 109.3° |
| C14 | N1 | FE3 | N2 | 42.3° | 42.3° |
| N1 | C14 | C13 | S1 | 43.0° | 43.0° |
| C14 | N1 | FE3 | C12 | 133.1° | 133.1° |
| C14 | N1 | FE3 | O1 | 145.5° | 145.5° |
| C14 | N1 | FE3 | O21 | 121.7° | 121.7° |
| C14 | N1 | C12 | S1 | 28.0° | 28.0° |
| C14 | N1 | C12 | C6 | 151.4° | 151.4° |
| N1 | C14 | C13 | H131 | 76.1° | 76.1° |
| N1 | C14 | C13 | H132 | 162.0° | 162.0° |
| N1 | C14 | C15 | H15 | 130.5° | 130.5° |
| N2 | FE3 | N1 | O1 | 172.2° | 172.2° |
| N2 | FE3 | N1 | O21 | 79.4° | 79.4° |
| N2 | FE3 | O1 | O21 | 45.5° | 45.5° |
| N2 | FE3 | N1 | C12 | 175.4° | 175.4° |
| FE3 | N2 | C17 | C16 | 145.1° | 145.1° |
| FE3 | N2 | C17 | C19 | 17.1° | 17.1° |
| N2 | FE3 | O1 | C1 | 31.9° | 31.9° |
| N2 | FE3 | O21 | C19 | 7.5° | 7.5° |
| FE3 | N2 | C15 | H15 | 96.2° | 96.2° |
| FE3 | N2 | C17 | H17 | 98.5° | 98.5° |
| FE3 | N2 | C18 | H182 | 66.5° | 66.5° |
| FE3 | N2 | C18 | H181 | 53.4° | 53.4° |
| FE3 | N2 | C18 | H183 | 173.4° | 173.4° |
| C17 | N2 | FE3 | N1 | 92.2° | 92.2° |
| C17 | N2 | FE3 | O1 | 60.6° | 60.6° |
| C17 | N2 | FE3 | O21 | 13.7° | 13.7° |
| N2 | C17 | C16 | C19 | 123.9° | 123.9° |
| N2 | C17 | C16 | H17 | 117.1° | 117.1° |
| N2 | C17 | C19 | H17 | 116.1° | 116.1° |
| N2 | C17 | C19 | O21 | 12.0° | 12.0° |
| N2 | C17 | C19 | O20 | 170.8° | 170.8° |
| C17 | N2 | C15 | H15 | 136.9° | 136.9° |
| N2 | C17 | C16 | H162 | 114.0° | 114.0° |
| N2 | C17 | C16 | H161 | 125.2° | 125.2° |
| C17 | N2 | C18 | H182 | 59.6° | 59.6° |
| C17 | N2 | C18 | H181 | 179.6° | 179.6° |
| C17 | N2 | C18 | H183 | 60.4° | 60.4° |
| C13 | S1 | C12 | N1 | 1.1° | 1.1° |
| C13 | S1 | C12 | C6 | 178.3° | 178.3° |
| S1 | C13 | H131 | H132 | 122.6° | 122.6° |
| S1 | C13 | C14 | H14 | 71.0° | 71.0° |
| N1 | FE3 | O1 | O21 | 76.6° | 76.6° |
| FE3 | N1 | C12 | S1 | 161.0° | 161.0° |
| FE3 | N1 | C12 | C6 | 18.5° | 18.5° |
| N1 | FE3 | O1 | C1 | 0.8° | 0.8° |
| N1 | FE3 | O21 | C19 | 89.2° | 89.2° |
| FE3 | N1 | C14 | H14 | 76.8° | 76.8° |
| O1 | FE3 | N1 | C12 | 12.3° | 12.3° |
| FE3 | O1 | C1 | C6 | 3.7° | 3.7° |
| FE3 | O1 | C1 | C2 | 176.7° | 176.7° |
| O1 | FE3 | O21 | C19 | 176.7° | 176.7° |
| O21 | FE3 | N1 | C12 | 105.2° | 105.2° |
| FE3 | O21 | C19 | C17 | 0.4° | 0.4° |
| O21 | FE3 | O1 | C1 | 77.4° | 77.4° |
| FE3 | O21 | C19 | O20 | 177.4° | 177.4° |
| N1 | C12 | S1 | C6 | 179.5° | 179.5° |
| N1 | C12 | C6 | C1 | 11.1° | 11.1° |
| N1 | C12 | C6 | C5 | 168.4° | 168.4° |
| C12 | N1 | C14 | H14 | 68.1° | 68.1° |
| S1 | C12 | C6 | C1 | 168.3° | 168.3° |
| S1 | C12 | C6 | C5 | 12.1° | 12.1° |
| C12 | S1 | C13 | H131 | 94.3° | 94.3° |
| C12 | S1 | C13 | H132 | 143.9° | 143.9° |
| C16 | C17 | C19 | H17 | 118.8° | 118.8° |
| C16 | C17 | C19 | O21 | 137.1° | 137.1° |
| C16 | C17 | C19 | O20 | 45.7° | 45.7° |
| C17 | C16 | H162 | H161 | 121.2° | 121.2° |
| C17 | C19 | O21 | O20 | 176.9° | 176.9° |
| C19 | C17 | C16 | H162 | 122.2° | 122.2° |
| C19 | C17 | C16 | H161 | 1.4° | 1.4° |
| C12 | C6 | C1 | O1 | 0.0° | 0.0° |
| C12 | C6 | C1 | C5 | 179.5° | 179.5° |
| C12 | C6 | C1 | C2 | 179.7° | 179.7° |
| C12 | C6 | C5 | C4 | 179.4° | 179.4° |
| C12 | C6 | C5 | H5 | 0.6° | 0.6° |
| O1 | C1 | C6 | C2 | 179.6° | 179.6° |
| O1 | C1 | C6 | C5 | 179.6° | 179.6° |
| O1 | C1 | C2 | C3 | 178.3° | 178.3° |
| O1 | C1 | C2 | H2 | 1.7° | 1.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.2° |
| C6 | C1 | C2 | C3 | 2.0° | 2.0° |
| C1 | C6 | C5 | H5 | 179.8° | 179.8° |
| C6 | C1 | C2 | H2 | 178.0° | 178.0° |
| C5 | C6 | C1 | C2 | 0.8° | 0.8° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.2° | 2.2° |
| C1 | C2 | C3 | H3 | 177.8° | 177.8° |
| O21 | C19 | C17 | H17 | 104.1° | 104.1° |
| C5 | C4 | C3 | C2 | 1.1° | 1.1° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 178.9° | 178.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 178.9° | 178.9° |
| O20 | C19 | C17 | H17 | 73.1° | 73.1° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C4 | C3 | C2 | H2 | 177.8° | 177.8° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H4 | C4 | C3 | H3 | 1.1° | 1.1° |
| H131 | C13 | C14 | H14 | 169.9° | 169.9° |
| H132 | C13 | C14 | H14 | 48.1° | 48.1° |
| H15 | C15 | C14 | H14 | 12.9° | 12.9° |
| H17 | C17 | C16 | H162 | 3.1° | 3.1° |
| H17 | C17 | C16 | H161 | 117.7° | 117.7° |
| H2 | C2 | C3 | H3 | 2.2° | 2.2° |
| H182 | C18 | H181 | H183 | 120.0° | 120.0° |
