7PI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S2 | doub | 1.42Å | 1.65Å | |
| C3 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.35Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | S2 | sing | 1.76Å | 1.81Å | |
| C4 | S1 | sing | 1.76Å | 1.69Å | Aromatic |
| S2 | N1 | sing | 1.66Å | 1.71Å | |
| S2 | O2 | doub | 1.42Å | 1.65Å | |
| C1 | C5 | sing | 1.48Å | 1.52Å | |
| C1 | S1 | sing | 1.76Å | 1.68Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | N1 | sing | 1.35Å | 1.31Å | Aromatic |
| C11 | C12 | doub | 1.35Å | 1.41Å | Aromatic |
| C5 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C13 | doub | 1.31Å | 1.31Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S2 | C4 | 111.0° | 106.4° |
| O1 | S2 | N1 | 110.5° | 106.4° |
| O1 | S2 | O2 | 109.7° | 123.1° |
| C2 | C3 | C4 | 113.0° | 115.1° |
| C3 | C2 | C1 | 115.0° | 114.7° |
| C3 | C2 | H5 | 122.5° | 122.6° |
| C2 | C3 | H6 | 123.5° | 122.4° |
| C3 | C4 | S2 | 128.6° | 125.1° |
| C3 | C4 | S1 | 106.6° | 109.8° |
| C4 | C3 | H6 | 123.5° | 122.5° |
| C2 | C1 | C5 | 128.6° | 125.3° |
| C2 | C1 | S1 | 105.5° | 109.5° |
| C1 | C2 | H5 | 122.5° | 122.7° |
| C7 | C6 | C5 | 119.5° | 119.9° |
| C6 | C7 | C8 | 120.3° | 120.1° |
| C7 | C6 | H7 | 120.3° | 120.1° |
| C6 | C7 | H8 | 119.9° | 120.0° |
| C6 | C5 | C1 | 120.9° | 120.1° |
| C6 | C5 | C10 | 120.2° | 119.7° |
| C5 | C6 | H7 | 120.3° | 120.1° |
| S2 | C4 | S1 | 124.8° | 125.1° |
| C4 | S2 | N1 | 108.6° | 107.3° |
| C4 | S2 | O2 | 108.2° | 106.4° |
| C4 | S1 | C1 | 99.8° | 91.0° |
| N1 | S2 | O2 | 108.8° | 106.4° |
| S2 | N1 | C11 | 125.0° | 126.0° |
| S2 | N1 | N2 | 124.6° | 126.1° |
| C5 | C1 | S1 | 125.9° | 125.3° |
| C1 | C5 | C10 | 118.9° | 120.2° |
| C7 | C8 | C9 | 120.1° | 120.3° |
| C8 | C7 | H8 | 119.9° | 119.9° |
| C7 | C8 | H9 | 119.9° | 119.8° |
| N1 | C11 | C12 | 107.5° | 107.7° |
| C11 | N1 | N2 | 110.3° | 107.9° |
| N1 | C11 | H2 | 126.3° | 126.1° |
| C11 | C12 | C13 | 104.5° | 107.9° |
| C12 | C11 | H2 | 126.3° | 126.1° |
| C11 | C12 | H3 | 127.8° | 126.0° |
| C5 | C10 | C9 | 120.2° | 119.9° |
| C5 | C10 | H1 | 119.9° | 120.1° |
| N1 | N2 | C13 | 110.1° | 108.2° |
| C12 | C13 | N2 | 107.6° | 108.2° |
| C13 | C12 | H3 | 127.8° | 126.1° |
| C12 | C13 | H4 | 126.2° | 125.8° |
| C8 | C9 | C10 | 119.7° | 120.1° |
| C9 | C8 | H9 | 119.9° | 119.8° |
| C8 | C9 | H10 | 120.2° | 119.9° |
| C9 | C10 | H1 | 119.9° | 120.0° |
| C10 | C9 | H10 | 120.2° | 120.0° |
| N2 | C13 | H4 | 126.2° | 125.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S2 | C4 | C3 | 29.4° | 156.5° |
| O1 | S2 | C4 | N1 | 121.6° | 113.6° |
| O1 | S2 | C4 | O2 | 120.4° | 132.9° |
| O1 | S2 | C4 | S1 | 150.7° | 23.3° |
| O1 | S2 | N1 | O2 | 120.4° | 132.9° |
| O1 | S2 | N1 | C11 | 36.0° | 23.6° |
| O1 | S2 | N1 | N2 | 144.8° | 156.4° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C3 | C2 | C1 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | S2 | 179.7° | 180.0° |
| C2 | C3 | C4 | S1 | 0.2° | 0.2° |
| C3 | C2 | C1 | C5 | 179.9° | 180.0° |
| C3 | C2 | C1 | S1 | 0.2° | 0.2° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | S2 | S1 | 179.9° | 179.8° |
| C3 | C4 | S2 | N1 | 92.2° | 89.9° |
| C3 | C4 | S2 | O2 | 149.8° | 23.6° |
| C3 | C4 | S1 | C1 | 0.1° | 0.3° |
| C4 | C3 | C2 | H5 | 179.7° | 179.9° |
| C2 | C1 | C5 | C6 | 28.3° | 0.3° |
| C2 | C1 | S1 | C4 | 0.1° | 0.3° |
| C2 | C1 | C5 | S1 | 179.8° | 179.7° |
| C2 | C1 | C5 | C10 | 152.1° | 179.7° |
| C1 | C2 | C3 | H6 | 179.7° | 179.9° |
| C7 | C6 | C5 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | C1 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 0.4° | 0.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H9 | 179.8° | 180.0° |
| C6 | C5 | C1 | C10 | 179.6° | 180.0° |
| C6 | C5 | C1 | S1 | 151.8° | 180.0° |
| C5 | C6 | C7 | C8 | 0.5° | 0.0° |
| C6 | C5 | C10 | C9 | 0.1° | 0.0° |
| C6 | C5 | C10 | H1 | 179.9° | 179.7° |
| C5 | C6 | C7 | H8 | 179.6° | 180.0° |
| C4 | S2 | N1 | O2 | 117.6° | 113.5° |
| S2 | C4 | S1 | C1 | 179.8° | 179.9° |
| C4 | S2 | N1 | C11 | 86.0° | 90.0° |
| C4 | S2 | N1 | N2 | 93.2° | 90.0° |
| S2 | C4 | C3 | H6 | 0.3° | 0.1° |
| S1 | C4 | S2 | N1 | 87.7° | 90.3° |
| S1 | C4 | S2 | O2 | 30.3° | 156.2° |
| C4 | S1 | C1 | C5 | 179.9° | 180.0° |
| S1 | C4 | C3 | H6 | 179.8° | 179.7° |
| S2 | N1 | C11 | N2 | 179.3° | 180.0° |
| S2 | N1 | C11 | C12 | 179.9° | 180.0° |
| S2 | N1 | N2 | C13 | 179.8° | 180.0° |
| S2 | N1 | C11 | H2 | 0.1° | 0.2° |
| O2 | S2 | N1 | C11 | 156.4° | 156.5° |
| O2 | S2 | N1 | N2 | 24.4° | 23.5° |
| C1 | C5 | C10 | C9 | 179.7° | 180.0° |
| C1 | C5 | C10 | H1 | 0.3° | 0.3° |
| C5 | C1 | C2 | H5 | 0.1° | 0.1° |
| C1 | C5 | C6 | H7 | 0.0° | 0.0° |
| S1 | C1 | C5 | C10 | 27.8° | 0.0° |
| S1 | C1 | C2 | H5 | 179.8° | 179.7° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C6 | H7 | 179.5° | 180.0° |
| C7 | C8 | C9 | H10 | 179.9° | 179.7° |
| N1 | C11 | C12 | H2 | 180.0° | 179.8° |
| N1 | C11 | C12 | C13 | 0.4° | 0.1° |
| C11 | N1 | N2 | C13 | 0.5° | 0.0° |
| N1 | C11 | C12 | H3 | 179.5° | 179.9° |
| C12 | C11 | N1 | N2 | 0.6° | 0.0° |
| C11 | C12 | C13 | H3 | 180.0° | 179.9° |
| C11 | C12 | C13 | N2 | 0.2° | 0.1° |
| C11 | C12 | C13 | H4 | 179.8° | 180.0° |
| C5 | C10 | C9 | C8 | 0.2° | 0.0° |
| C5 | C10 | C9 | H1 | 180.0° | 179.7° |
| C10 | C5 | C6 | H7 | 179.6° | 180.0° |
| C5 | C10 | C9 | H10 | 179.8° | 179.7° |
| N1 | N2 | C13 | C12 | 0.2° | 0.1° |
| N2 | N1 | C11 | H2 | 179.4° | 179.8° |
| N1 | N2 | C13 | H4 | 179.8° | 179.9° |
| C12 | C13 | N2 | H4 | 180.0° | 179.9° |
| C13 | C12 | C11 | H2 | 179.5° | 179.8° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C8 | C9 | C10 | H1 | 179.8° | 179.7° |
| C9 | C8 | C7 | H8 | 179.8° | 180.0° |
| C10 | C9 | C8 | H9 | 179.9° | 180.0° |
| N2 | C13 | C12 | H3 | 179.8° | 180.0° |
| H1 | C10 | C9 | H10 | 0.2° | 0.0° |
| H2 | C11 | C12 | H3 | 0.5° | 0.1° |
| H3 | C12 | C13 | H4 | 0.2° | 0.1° |
| H5 | C2 | C3 | H6 | 0.3° | 0.0° |
| H7 | C6 | C7 | H8 | 0.4° | 0.0° |
| H8 | C7 | C8 | H9 | 0.2° | 0.0° |
| H9 | C8 | C9 | H10 | 0.1° | 0.4° |
