8GE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C41 | C3 | doub | 1.37Å | 1.40Å | Aromatic |
| C41 | C51 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C51 | C91 | sing | 1.46Å | 1.43Å | Aromatic |
| C51 | C61 | doub | 1.41Å | 1.39Å | Aromatic |
| C91 | C81 | doub | 1.36Å | 1.35Å | Aromatic |
| C1 | C61 | sing | 1.39Å | 1.42Å | Aromatic |
| C61 | N7 | sing | 1.38Å | 1.43Å | Aromatic |
| C81 | N7 | sing | 1.38Å | 1.40Å | Aromatic |
| C81 | C7 | sing | 1.48Å | 1.44Å | |
| C7 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.77Å | |
| N3 | S1 | sing | 1.66Å | 1.63Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | O1 | doub | 1.42Å | 1.45Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C41 | H9 | sing | 1.08Å | 1.08Å | |
| C91 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| N7 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C41 | C51 | 118.6° | 119.8° |
| C41 | C3 | C2 | 120.7° | 120.5° |
| C41 | C3 | H7 | 119.6° | 119.8° |
| C3 | C41 | H9 | 120.7° | 120.1° |
| C41 | C51 | C91 | 132.4° | 133.8° |
| C41 | C51 | C61 | 120.6° | 119.9° |
| C51 | C41 | H9 | 120.7° | 120.1° |
| C3 | C2 | C1 | 121.4° | 120.6° |
| C2 | C3 | H7 | 119.7° | 119.7° |
| C3 | C2 | H8 | 119.3° | 119.7° |
| C2 | C1 | C61 | 117.3° | 119.9° |
| C1 | C2 | H8 | 119.3° | 119.7° |
| C2 | C1 | H11 | 121.3° | 120.1° |
| C91 | C51 | C61 | 107.0° | 106.3° |
| C51 | C91 | C81 | 108.7° | 106.9° |
| C51 | C91 | H10 | 125.6° | 126.5° |
| C51 | C61 | C1 | 121.2° | 119.2° |
| C51 | C61 | N7 | 108.0° | 107.5° |
| C91 | C81 | N7 | 109.7° | 109.6° |
| C91 | C81 | C7 | 123.3° | 125.2° |
| C81 | C91 | H10 | 125.7° | 126.6° |
| C1 | C61 | N7 | 130.8° | 133.3° |
| C61 | C1 | H11 | 121.3° | 120.0° |
| C61 | N7 | C81 | 106.6° | 109.8° |
| C61 | N7 | H12 | 126.7° | 125.2° |
| N7 | C81 | C7 | 126.8° | 125.2° |
| C81 | N7 | H12 | 126.7° | 125.0° |
| C81 | C7 | C6 | 123.4° | 120.1° |
| C81 | C7 | C8 | 117.7° | 120.1° |
| C6 | C7 | C8 | 118.9° | 119.7° |
| C7 | C6 | C5 | 121.1° | 119.8° |
| C7 | C6 | H4 | 119.4° | 120.1° |
| C7 | C8 | C9 | 121.4° | 119.8° |
| C7 | C8 | H5 | 119.3° | 120.1° |
| C6 | C5 | C4 | 119.7° | 120.1° |
| C6 | C5 | H3 | 120.1° | 119.9° |
| C5 | C6 | H4 | 119.5° | 120.1° |
| C8 | C9 | C4 | 120.2° | 120.2° |
| C9 | C8 | H5 | 119.3° | 120.1° |
| C8 | C9 | H6 | 119.9° | 119.9° |
| C5 | C4 | C9 | 118.6° | 120.3° |
| C5 | C4 | S1 | 122.1° | 119.9° |
| C4 | C5 | H3 | 120.1° | 119.9° |
| C9 | C4 | S1 | 119.2° | 119.9° |
| C4 | C9 | H6 | 119.9° | 119.9° |
| C4 | S1 | N3 | 108.3° | 107.2° |
| C4 | S1 | O2 | 104.7° | 106.4° |
| C4 | S1 | O1 | 103.6° | 106.4° |
| N3 | S1 | O2 | 109.2° | 106.4° |
| N3 | S1 | O1 | 110.8° | 106.4° |
| S1 | N3 | H1 | 109.5° | 120.0° |
| S1 | N3 | H2 | 109.5° | 120.0° |
| O2 | S1 | O1 | 119.5° | 123.1° |
| H1 | N3 | H2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C41 | C51 | H9 | 180.0° | 180.0° |
| C41 | C3 | C2 | H7 | 180.0° | 179.7° |
| C41 | C3 | C2 | C1 | 2.2° | 0.3° |
| C3 | C41 | C51 | C91 | 179.5° | 179.9° |
| C3 | C41 | C51 | C61 | 1.4° | 0.0° |
| C41 | C3 | C2 | H8 | 177.8° | 179.7° |
| C51 | C41 | C3 | C2 | 3.1° | 0.0° |
| C41 | C51 | C91 | C61 | 179.2° | 179.9° |
| C41 | C51 | C91 | C81 | 180.0° | 179.9° |
| C41 | C51 | C61 | C1 | 1.2° | 0.2° |
| C41 | C51 | C61 | N7 | 179.8° | 180.0° |
| C51 | C41 | C3 | H7 | 176.9° | 179.7° |
| C41 | C51 | C91 | H10 | 0.0° | 0.0° |
| C3 | C2 | C1 | H8 | 180.0° | 179.9° |
| C3 | C2 | C1 | C61 | 0.5° | 0.6° |
| C2 | C3 | C41 | H9 | 176.9° | 180.0° |
| C3 | C2 | C1 | H11 | 179.5° | 180.0° |
| C2 | C1 | C61 | C51 | 2.1° | 0.5° |
| C2 | C1 | C61 | H11 | 180.0° | 179.4° |
| C2 | C1 | C61 | N7 | 179.6° | 179.8° |
| C1 | C2 | C3 | H7 | 177.8° | 180.0° |
| C51 | C91 | C81 | H10 | 180.0° | 179.9° |
| C91 | C51 | C61 | C1 | 178.1° | 179.7° |
| C91 | C51 | C61 | N7 | 0.5° | 0.0° |
| C51 | C91 | C81 | N7 | 0.8° | 0.0° |
| C51 | C91 | C81 | C7 | 175.0° | 179.9° |
| C91 | C51 | C41 | H9 | 0.5° | 0.0° |
| C61 | C51 | C91 | C81 | 0.8° | 0.0° |
| C51 | C61 | C1 | N7 | 178.2° | 179.7° |
| C51 | C61 | N7 | C81 | 0.1° | 0.1° |
| C61 | C51 | C41 | H9 | 178.6° | 180.0° |
| C61 | C51 | C91 | H10 | 179.2° | 179.9° |
| C51 | C61 | C1 | H11 | 177.8° | 180.0° |
| C51 | C61 | N7 | H12 | 179.9° | 180.0° |
| C91 | C81 | N7 | C61 | 0.4° | 0.1° |
| C91 | C81 | N7 | C7 | 175.6° | 179.9° |
| C91 | C81 | C7 | C6 | 152.5° | 180.0° |
| C91 | C81 | C7 | C8 | 30.3° | 0.1° |
| C91 | C81 | N7 | H12 | 179.6° | 180.0° |
| C1 | C61 | N7 | C81 | 178.4° | 179.6° |
| C61 | C1 | C2 | H8 | 179.6° | 179.5° |
| C1 | C61 | N7 | H12 | 1.6° | 0.3° |
| C61 | N7 | C81 | H12 | 180.0° | 179.9° |
| C61 | N7 | C81 | C7 | 175.2° | 180.0° |
| N7 | C61 | C1 | H11 | 0.4° | 0.4° |
| N7 | C81 | C7 | C6 | 32.5° | 0.1° |
| N7 | C81 | C7 | C8 | 144.8° | 180.0° |
| N7 | C81 | C91 | H10 | 179.3° | 180.0° |
| C81 | C7 | C6 | C8 | 177.2° | 180.0° |
| C81 | C7 | C6 | C5 | 174.0° | 180.0° |
| C81 | C7 | C8 | C9 | 172.4° | 179.8° |
| C81 | C7 | C6 | H4 | 6.0° | 0.0° |
| C81 | C7 | C8 | H5 | 7.6° | 0.0° |
| C7 | C81 | C91 | H10 | 5.0° | 0.1° |
| C7 | C81 | N7 | H12 | 4.8° | 0.1° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 5.0° | 0.2° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H3 | 179.9° | 179.9° |
| C6 | C7 | C8 | H5 | 175.0° | 180.0° |
| C8 | C7 | C6 | C5 | 3.2° | 0.0° |
| C7 | C8 | C9 | H5 | 180.0° | 179.8° |
| C7 | C8 | C9 | C4 | 3.6° | 0.5° |
| C8 | C7 | C6 | H4 | 176.8° | 180.0° |
| C7 | C8 | C9 | H6 | 176.4° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C9 | 1.3° | 0.3° |
| C6 | C5 | C4 | S1 | 173.7° | 180.0° |
| C8 | C9 | C4 | C5 | 0.4° | 0.5° |
| C8 | C9 | C4 | H6 | 180.0° | 179.6° |
| C8 | C9 | C4 | S1 | 175.6° | 179.8° |
| C5 | C4 | C9 | S1 | 175.2° | 179.7° |
| C5 | C4 | S1 | N3 | 134.6° | 90.0° |
| C5 | C4 | S1 | O2 | 18.3° | 156.4° |
| C5 | C4 | S1 | O1 | 107.7° | 23.5° |
| C4 | C5 | C6 | H4 | 179.9° | 180.0° |
| C5 | C4 | C9 | H6 | 179.6° | 179.9° |
| C9 | C4 | S1 | N3 | 50.4° | 90.3° |
| C9 | C4 | S1 | O2 | 166.7° | 23.3° |
| C9 | C4 | S1 | O1 | 67.3° | 156.2° |
| C9 | C4 | C5 | H3 | 178.7° | 179.8° |
| C4 | C9 | C8 | H5 | 176.4° | 179.7° |
| C4 | S1 | N3 | O2 | 113.4° | 113.6° |
| C4 | S1 | N3 | O1 | 113.0° | 113.6° |
| C4 | S1 | O2 | O1 | 115.3° | 123.0° |
| C4 | S1 | N3 | H1 | 180.0° | 0.0° |
| C4 | S1 | N3 | H2 | 60.0° | 180.0° |
| S1 | C4 | C5 | H3 | 6.3° | 0.1° |
| S1 | C4 | C9 | H6 | 4.4° | 0.2° |
| N3 | S1 | O2 | O1 | 128.9° | 122.9° |
| S1 | N3 | H1 | H2 | 120.0° | 180.0° |
| O2 | S1 | N3 | H1 | 66.6° | 113.6° |
| O2 | S1 | N3 | H2 | 53.4° | 66.4° |
| O1 | S1 | N3 | H1 | 67.0° | 113.6° |
| O1 | S1 | N3 | H2 | 173.0° | 66.4° |
| H3 | C5 | C6 | H4 | 0.1° | 0.0° |
| H5 | C8 | C9 | H6 | 3.6° | 0.2° |
| H7 | C3 | C2 | H8 | 2.2° | 0.1° |
| H7 | C3 | C41 | H9 | 3.1° | 0.3° |
| H8 | C2 | C1 | H11 | 0.5° | 0.0° |
