188
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C12 | sing | 1.78Å | 1.78Å | |
| S1 | C13 | sing | 1.82Å | 1.82Å | |
| S2 | C15 | sing | 1.83Å | 1.83Å | |
| S2 | C16 | sing | 1.81Å | 1.81Å | |
| O1 | C1 | sing | 1.35Å | 1.35Å | |
| O1 | FE3 | sing | 1.71Å | 1.71Å | |
| N1 | C12 | doub | 1.27Å | 1.27Å | |
| N1 | C14 | sing | 1.46Å | 1.46Å | |
| N1 | FE3 | sing | 2.07Å | 2.07Å | |
| N2 | C15 | sing | 1.47Å | 1.47Å | |
| N2 | C17 | sing | 1.51Å | 1.51Å | |
| N2 | C18 | sing | 1.51Å | 1.51Å | |
| N2 | FE3 | sing | 2.22Å | 2.22Å | |
| C1 | C2 | doub | 1.45Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.47Å | 1.47Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C12 | sing | 1.49Å | 1.49Å | |
| C13 | C14 | sing | 1.50Å | 1.50Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C14 | C15 | sing | 1.55Å | 1.55Å | |
| C14 | H14 | sing | 1.10Å | 1.10Å | |
| C15 | H15 | sing | 1.10Å | 1.10Å | |
| C16 | C17 | sing | 1.52Å | 1.52Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å | |
| C17 | C19 | sing | 1.58Å | 1.58Å | |
| C17 | H17 | sing | 1.10Å | 1.10Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C18 | H183 | sing | 1.10Å | 1.10Å | |
| C19 | O20 | doub | 1.25Å | 1.25Å | |
| C19 | O21 | sing | 1.23Å | 1.23Å | |
| O21 | FE3 | sing | 2.05Å | 2.05Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | S1 | C13 | 91.0° | 91.0° |
| S1 | C12 | N1 | 113.8° | 113.8° |
| S1 | C12 | C6 | 123.5° | 123.5° |
| S1 | C13 | C14 | 103.9° | 103.9° |
| S1 | C13 | H131 | 110.9° | 110.9° |
| S1 | C13 | H132 | 110.9° | 110.9° |
| C15 | S2 | C16 | 88.9° | 88.9° |
| S2 | C15 | N2 | 106.3° | 106.3° |
| S2 | C15 | C14 | 107.3° | 107.3° |
| S2 | C15 | H15 | 108.4° | 108.4° |
| S2 | C16 | C17 | 106.6° | 106.6° |
| S2 | C16 | H161 | 110.2° | 110.2° |
| S2 | C16 | H162 | 110.2° | 110.2° |
| C1 | O1 | FE3 | 136.3° | 136.3° |
| O1 | C1 | C2 | 117.8° | 117.8° |
| O1 | C1 | C6 | 124.0° | 124.0° |
| O1 | FE3 | N1 | 88.8° | 88.8° |
| O1 | FE3 | N2 | 167.7° | 167.7° |
| O1 | FE3 | O21 | 108.5° | 108.5° |
| C12 | N1 | C14 | 115.0° | 115.0° |
| C12 | N1 | FE3 | 128.8° | 128.8° |
| N1 | C12 | C6 | 122.6° | 122.6° |
| C14 | N1 | FE3 | 116.2° | 116.2° |
| N1 | C14 | C13 | 110.8° | 110.8° |
| N1 | C14 | C15 | 109.4° | 109.4° |
| N1 | C14 | H14 | 106.3° | 106.3° |
| N1 | FE3 | N2 | 79.2° | 79.2° |
| N1 | FE3 | O21 | 106.6° | 106.6° |
| C15 | N2 | C17 | 110.9° | 110.9° |
| C15 | N2 | C18 | 109.5° | 109.5° |
| C15 | N2 | FE3 | 109.6° | 109.6° |
| N2 | C15 | C14 | 109.5° | 109.5° |
| N2 | C15 | H15 | 113.1° | 113.2° |
| C17 | N2 | C18 | 109.7° | 109.7° |
| C17 | N2 | FE3 | 109.9° | 109.9° |
| N2 | C17 | C16 | 109.8° | 109.8° |
| N2 | C17 | C19 | 109.8° | 109.8° |
| N2 | C17 | H17 | 110.2° | 110.2° |
| C18 | N2 | FE3 | 107.1° | 107.1° |
| N2 | C18 | H181 | 109.5° | 109.5° |
| N2 | C18 | H182 | 109.5° | 109.5° |
| N2 | C18 | H183 | 109.5° | 109.5° |
| N2 | FE3 | O21 | 77.8° | 77.8° |
| C2 | C1 | C6 | 118.2° | 118.2° |
| C1 | C2 | C3 | 121.5° | 121.5° |
| C1 | C2 | H2 | 119.3° | 119.3° |
| C1 | C6 | C5 | 119.8° | 119.8° |
| C1 | C6 | C12 | 119.3° | 119.3° |
| C3 | C2 | H2 | 119.2° | 119.2° |
| C2 | C3 | C4 | 119.9° | 119.9° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.1° |
| C3 | C4 | C5 | 121.3° | 121.3° |
| C3 | C4 | H4 | 119.3° | 119.3° |
| C5 | C4 | H4 | 119.3° | 119.3° |
| C4 | C5 | C6 | 119.3° | 119.3° |
| C4 | C5 | H5 | 120.3° | 120.3° |
| C6 | C5 | H5 | 120.4° | 120.4° |
| C5 | C6 | C12 | 120.9° | 120.9° |
| C14 | C13 | H131 | 110.8° | 110.8° |
| C14 | C13 | H132 | 110.8° | 110.8° |
| C13 | C14 | C15 | 118.2° | 118.2° |
| C13 | C14 | H14 | 105.9° | 105.9° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| C15 | C14 | H14 | 105.4° | 105.4° |
| C14 | C15 | H15 | 111.9° | 111.9° |
| C17 | C16 | H161 | 110.2° | 110.2° |
| C17 | C16 | H162 | 110.2° | 110.2° |
| C16 | C17 | C19 | 107.5° | 107.5° |
| C16 | C17 | H17 | 110.1° | 110.1° |
| H161 | C16 | H162 | 109.4° | 109.4° |
| C19 | C17 | H17 | 109.3° | 109.3° |
| C17 | C19 | O20 | 119.4° | 119.4° |
| C17 | C19 | O21 | 115.3° | 115.3° |
| H181 | C18 | H182 | 109.4° | 109.4° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.4° | 109.5° |
| O20 | C19 | O21 | 125.3° | 125.3° |
| C19 | O21 | FE3 | 120.6° | 120.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C12 | N1 | C6 | 177.2° | 177.2° |
| S1 | C12 | N1 | C14 | 2.8° | 2.8° |
| S1 | C12 | N1 | FE3 | 180.0° | 180.0° |
| S1 | C12 | C6 | C1 | 177.1° | 177.1° |
| S1 | C12 | C6 | C5 | 2.2° | 2.2° |
| C12 | S1 | C13 | C14 | 19.2° | 19.2° |
| C12 | S1 | C13 | H131 | 99.9° | 99.9° |
| C12 | S1 | C13 | H132 | 138.3° | 138.3° |
| C13 | S1 | C12 | N1 | 10.6° | 10.6° |
| S1 | C13 | C14 | N1 | 24.3° | 24.3° |
| C13 | S1 | C12 | C6 | 172.2° | 172.2° |
| S1 | C13 | C14 | H131 | 119.1° | 119.1° |
| S1 | C13 | C14 | H132 | 119.1° | 119.1° |
| S1 | C13 | H131 | H132 | 122.6° | 122.6° |
| S1 | C13 | C14 | C15 | 151.7° | 151.7° |
| S1 | C13 | C14 | H14 | 90.6° | 90.6° |
| S2 | C15 | C14 | N1 | 159.5° | 159.5° |
| S2 | C15 | N2 | C14 | 115.5° | 115.5° |
| S2 | C15 | N2 | H15 | 118.9° | 118.9° |
| S2 | C15 | N2 | C17 | 30.6° | 30.6° |
| S2 | C15 | N2 | C18 | 90.7° | 90.7° |
| S2 | C15 | N2 | FE3 | 152.1° | 152.1° |
| S2 | C15 | C14 | C13 | 72.5° | 72.5° |
| S2 | C15 | C14 | H15 | 118.8° | 118.8° |
| S2 | C15 | C14 | H14 | 45.6° | 45.6° |
| C15 | S2 | C16 | C17 | 35.4° | 35.4° |
| C15 | S2 | C16 | H161 | 155.0° | 155.0° |
| C15 | S2 | C16 | H162 | 84.1° | 84.1° |
| C16 | S2 | C15 | N2 | 38.4° | 38.4° |
| S2 | C16 | C17 | N2 | 23.9° | 23.9° |
| C16 | S2 | C15 | C14 | 78.7° | 78.7° |
| C16 | S2 | C15 | H15 | 160.3° | 160.3° |
| S2 | C16 | C17 | H161 | 119.6° | 119.6° |
| S2 | C16 | C17 | H162 | 119.6° | 119.6° |
| S2 | C16 | H161 | H162 | 121.3° | 121.3° |
| S2 | C16 | C17 | C19 | 143.3° | 143.3° |
| S2 | C16 | C17 | H17 | 97.7° | 97.7° |
| C1 | O1 | FE3 | N1 | 3.3° | 3.3° |
| C1 | O1 | FE3 | N2 | 9.0° | 9.0° |
| O1 | C1 | C2 | C6 | 179.5° | 179.5° |
| O1 | C1 | C2 | C3 | 179.7° | 179.7° |
| O1 | C1 | C2 | H2 | 0.3° | 0.3° |
| O1 | C1 | C6 | C5 | 179.9° | 179.9° |
| O1 | C1 | C6 | C12 | 0.5° | 0.5° |
| C1 | O1 | FE3 | O21 | 110.4° | 110.4° |
| O1 | FE3 | N1 | C12 | 3.7° | 3.7° |
| O1 | FE3 | N1 | C14 | 173.5° | 173.5° |
| O1 | FE3 | N1 | N2 | 177.3° | 177.3° |
| O1 | FE3 | N1 | O21 | 109.0° | 109.0° |
| O1 | FE3 | N2 | C15 | 3.5° | 3.5° |
| O1 | FE3 | N2 | C17 | 118.6° | 118.6° |
| O1 | FE3 | N2 | C18 | 122.3° | 122.3° |
| O1 | FE3 | N2 | O21 | 122.3° | 122.3° |
| FE3 | O1 | C1 | C2 | 178.6° | 178.6° |
| FE3 | O1 | C1 | C6 | 2.0° | 2.0° |
| O1 | FE3 | O21 | C19 | 149.0° | 149.0° |
| C12 | N1 | C14 | FE3 | 177.6° | 177.6° |
| C12 | N1 | FE3 | N2 | 173.6° | 173.6° |
| N1 | C12 | C6 | C1 | 0.2° | 0.2° |
| N1 | C12 | C6 | C5 | 179.1° | 179.1° |
| C12 | N1 | C14 | C13 | 18.8° | 18.8° |
| C12 | N1 | C14 | C15 | 150.9° | 150.9° |
| C12 | N1 | C14 | H14 | 95.8° | 95.8° |
| C12 | N1 | FE3 | O21 | 112.7° | 112.7° |
| N1 | C14 | C15 | N2 | 44.6° | 44.6° |
| C14 | N1 | FE3 | N2 | 9.2° | 9.2° |
| C14 | N1 | C12 | C6 | 174.4° | 174.4° |
| N1 | C14 | C13 | C15 | 127.4° | 127.4° |
| N1 | C14 | C13 | H14 | 114.9° | 114.9° |
| N1 | C14 | C13 | H131 | 94.8° | 94.8° |
| N1 | C14 | C13 | H132 | 143.4° | 143.4° |
| N1 | C14 | C15 | H14 | 113.9° | 113.9° |
| N1 | C14 | C15 | H15 | 81.7° | 81.7° |
| C14 | N1 | FE3 | O21 | 64.5° | 64.5° |
| N1 | FE3 | N2 | C15 | 16.1° | 16.1° |
| N1 | FE3 | N2 | C17 | 106.0° | 106.0° |
| N1 | FE3 | N2 | C18 | 134.8° | 134.8° |
| N1 | FE3 | N2 | O21 | 109.8° | 109.8° |
| FE3 | N1 | C12 | C6 | 2.8° | 2.8° |
| FE3 | N1 | C14 | C13 | 163.6° | 163.6° |
| FE3 | N1 | C14 | C15 | 31.5° | 31.5° |
| FE3 | N1 | C14 | H14 | 81.8° | 81.8° |
| N1 | FE3 | O21 | C19 | 54.6° | 54.6° |
| C15 | N2 | C17 | C18 | 121.1° | 121.1° |
| C15 | N2 | C17 | FE3 | 121.3° | 121.3° |
| C15 | N2 | C18 | FE3 | 118.7° | 118.7° |
| N2 | C15 | C14 | C13 | 172.6° | 172.6° |
| N2 | C15 | C14 | H15 | 126.3° | 126.3° |
| N2 | C15 | C14 | H14 | 69.4° | 69.4° |
| C15 | N2 | C17 | C16 | 4.5° | 4.5° |
| C15 | N2 | C17 | C19 | 113.5° | 113.5° |
| C15 | N2 | C17 | H17 | 126.0° | 126.0° |
| C15 | N2 | C18 | H181 | 180.0° | 180.0° |
| C15 | N2 | C18 | H182 | 60.0° | 60.0° |
| C15 | N2 | C18 | H183 | 60.0° | 60.0° |
| C15 | N2 | FE3 | O21 | 125.9° | 125.9° |
| C17 | N2 | C18 | FE3 | 119.3° | 119.3° |
| C17 | N2 | C15 | C14 | 85.0° | 85.0° |
| C17 | N2 | C15 | H15 | 149.4° | 149.5° |
| N2 | C17 | C16 | C19 | 119.4° | 119.4° |
| N2 | C17 | C16 | H17 | 121.6° | 121.6° |
| N2 | C17 | C16 | H161 | 143.4° | 143.4° |
| N2 | C17 | C16 | H162 | 95.7° | 95.7° |
| N2 | C17 | C19 | H17 | 121.1° | 121.1° |
| C17 | N2 | C18 | H181 | 58.1° | 58.1° |
| C17 | N2 | C18 | H182 | 178.0° | 178.0° |
| C17 | N2 | C18 | H183 | 62.0° | 61.9° |
| N2 | C17 | C19 | O20 | 155.8° | 155.8° |
| N2 | C17 | C19 | O21 | 24.1° | 24.1° |
| C17 | N2 | FE3 | O21 | 3.8° | 3.8° |
| C18 | N2 | C15 | C14 | 153.8° | 153.8° |
| C18 | N2 | C15 | H15 | 28.2° | 28.2° |
| C18 | N2 | C17 | C16 | 116.6° | 116.6° |
| C18 | N2 | C17 | C19 | 125.4° | 125.4° |
| C18 | N2 | C17 | H17 | 4.9° | 4.9° |
| N2 | C18 | H181 | H182 | 120.0° | 120.0° |
| N2 | C18 | H181 | H183 | 120.1° | 120.0° |
| N2 | C18 | H182 | H183 | 120.0° | 120.0° |
| C18 | N2 | FE3 | O21 | 115.4° | 115.4° |
| FE3 | N2 | C15 | C14 | 36.6° | 36.6° |
| FE3 | N2 | C15 | H15 | 89.0° | 89.0° |
| FE3 | N2 | C17 | C16 | 125.8° | 125.8° |
| FE3 | N2 | C17 | C19 | 7.8° | 7.8° |
| FE3 | N2 | C17 | H17 | 112.7° | 112.7° |
| FE3 | N2 | C18 | H181 | 61.2° | 61.2° |
| FE3 | N2 | C18 | H182 | 58.7° | 58.7° |
| FE3 | N2 | C18 | H183 | 178.7° | 178.8° |
| N2 | FE3 | O21 | C19 | 20.0° | 20.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.4° | 0.4° |
| C2 | C1 | C6 | C12 | 178.9° | 178.9° |
| C6 | C1 | C2 | C3 | 0.2° | 0.2° |
| C6 | C1 | C2 | H2 | 179.8° | 179.8° |
| C1 | C6 | C5 | C4 | 0.2° | 0.2° |
| C1 | C6 | C5 | C12 | 179.3° | 179.3° |
| C1 | C6 | C5 | H5 | 179.7° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.3° |
| C2 | C3 | C4 | H4 | 179.7° | 179.7° |
| H2 | C2 | C3 | C4 | 179.9° | 179.9° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| H3 | C3 | C4 | C5 | 179.7° | 179.7° |
| H3 | C3 | C4 | H4 | 0.3° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C12 | 179.1° | 179.1° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | C12 | 0.9° | 0.9° |
| C14 | C13 | H131 | H132 | 122.6° | 122.6° |
| C13 | C14 | C15 | H14 | 118.0° | 118.0° |
| C13 | C14 | C15 | H15 | 46.3° | 46.3° |
| H131 | C13 | C14 | C15 | 32.6° | 32.6° |
| H131 | C13 | C14 | H14 | 150.3° | 150.3° |
| H132 | C13 | C14 | C15 | 89.2° | 89.2° |
| H132 | C13 | C14 | H14 | 28.5° | 28.5° |
| H14 | C14 | C15 | H15 | 164.3° | 164.3° |
| C17 | C16 | H161 | H162 | 121.3° | 121.3° |
| C16 | C17 | C19 | H17 | 119.5° | 119.5° |
| C16 | C17 | C19 | O20 | 36.4° | 36.4° |
| C16 | C17 | C19 | O21 | 143.5° | 143.5° |
| H161 | C16 | C17 | C19 | 97.1° | 97.1° |
| H161 | C16 | C17 | H17 | 21.9° | 21.9° |
| H162 | C16 | C17 | C19 | 23.7° | 23.7° |
| H162 | C16 | C17 | H17 | 142.8° | 142.8° |
| C17 | C19 | O20 | O21 | 179.9° | 179.9° |
| C17 | C19 | O21 | FE3 | 30.6° | 30.6° |
| H17 | C17 | C19 | O20 | 83.1° | 83.1° |
| H17 | C17 | C19 | O21 | 97.0° | 97.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| O20 | C19 | O21 | FE3 | 149.3° | 149.3° |
