8HE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C81 | trip | 1.14Å | 1.16Å | |
| C81 | C7 | sing | 1.43Å | 1.29Å | |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C1 | sing | 1.48Å | 1.50Å | |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.64Å | |
| N3 | S1 | sing | 1.66Å | 1.60Å | |
| O1 | S1 | doub | 1.42Å | 1.46Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C81 | C7 | 179.0° | 180.0° |
| C81 | C7 | C6 | 119.2° | 120.0° |
| C81 | C7 | C8 | 120.2° | 120.1° |
| C7 | C6 | C5 | 119.9° | 120.0° |
| C6 | C7 | C8 | 120.6° | 119.9° |
| C7 | C6 | H4 | 120.0° | 120.0° |
| C6 | C5 | C4 | 119.9° | 120.0° |
| C6 | C5 | H3 | 120.1° | 120.0° |
| C5 | C6 | H4 | 120.1° | 120.0° |
| C7 | C8 | C9 | 119.3° | 120.0° |
| C7 | C8 | H5 | 120.3° | 120.0° |
| C5 | C4 | C9 | 120.0° | 120.1° |
| C5 | C4 | C1 | 121.9° | 120.0° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C8 | C9 | C4 | 120.2° | 120.0° |
| C9 | C8 | H5 | 120.4° | 120.0° |
| C8 | C9 | H6 | 119.9° | 120.0° |
| C9 | C4 | C1 | 117.9° | 120.0° |
| C4 | C9 | H6 | 119.9° | 119.9° |
| C4 | C1 | C2 | 123.7° | 120.1° |
| C4 | C1 | C12 | 118.0° | 120.1° |
| C2 | C1 | C12 | 118.2° | 119.7° |
| C1 | C2 | C3 | 120.1° | 119.8° |
| C1 | C2 | H1 | 119.9° | 120.0° |
| C1 | C12 | C11 | 121.2° | 119.9° |
| C1 | C12 | H8 | 119.4° | 120.0° |
| C2 | C3 | C10 | 121.5° | 120.2° |
| C3 | C2 | H1 | 120.0° | 120.1° |
| C2 | C3 | H2 | 119.2° | 119.9° |
| C12 | C11 | C10 | 121.7° | 120.1° |
| C12 | C11 | H7 | 119.2° | 120.0° |
| C11 | C12 | H8 | 119.4° | 120.1° |
| C3 | C10 | C11 | 117.3° | 120.3° |
| C3 | C10 | S1 | 122.5° | 119.9° |
| C10 | C3 | H2 | 119.3° | 119.9° |
| C11 | C10 | S1 | 120.1° | 119.9° |
| C10 | C11 | H7 | 119.1° | 119.9° |
| C10 | S1 | N3 | 110.2° | 107.2° |
| C10 | S1 | O1 | 109.9° | 106.4° |
| C10 | S1 | O2 | 103.9° | 106.4° |
| N3 | S1 | O1 | 109.0° | 106.4° |
| N3 | S1 | O2 | 108.6° | 106.5° |
| S1 | N3 | H9 | 109.5° | 120.0° |
| S1 | N3 | H10 | 109.5° | 119.9° |
| O1 | S1 | O2 | 115.2° | 123.2° |
| H9 | N3 | H10 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C81 | C7 | C6 | 25.3° | 89.9° |
| N7 | C81 | C7 | C8 | 154.5° | 90.2° |
| C81 | C7 | C6 | C8 | 179.9° | 180.0° |
| C81 | C7 | C6 | C5 | 179.8° | 180.0° |
| C81 | C7 | C8 | C9 | 179.7° | 180.0° |
| C81 | C7 | C6 | H4 | 0.2° | 0.0° |
| C81 | C7 | C8 | H5 | 0.3° | 0.1° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 2.5° | 0.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C7 | C6 | C5 | H3 | 177.5° | 179.8° |
| C6 | C7 | C8 | H5 | 179.8° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.8° |
| C6 | C5 | C4 | C9 | 4.1° | 0.0° |
| C6 | C5 | C4 | C1 | 178.3° | 179.7° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 1.4° | 0.1° |
| C8 | C7 | C6 | H4 | 179.6° | 180.0° |
| C7 | C8 | C9 | H6 | 178.6° | 180.0° |
| C5 | C4 | C9 | C8 | 3.6° | 0.0° |
| C5 | C4 | C9 | C1 | 174.4° | 179.7° |
| C5 | C4 | C1 | C2 | 136.5° | 180.0° |
| C5 | C4 | C1 | C12 | 45.9° | 0.2° |
| C4 | C5 | C6 | H4 | 177.5° | 179.9° |
| C5 | C4 | C9 | H6 | 176.4° | 179.9° |
| C8 | C9 | C4 | H6 | 180.0° | 179.9° |
| C8 | C9 | C4 | C1 | 178.0° | 179.7° |
| C9 | C4 | C1 | C2 | 49.2° | 0.3° |
| C9 | C4 | C1 | C12 | 128.4° | 179.5° |
| C9 | C4 | C5 | H3 | 175.9° | 179.8° |
| C4 | C9 | C8 | H5 | 178.6° | 179.9° |
| C4 | C1 | C2 | C12 | 177.6° | 179.8° |
| C4 | C1 | C2 | C3 | 177.8° | 179.8° |
| C4 | C1 | C12 | C11 | 178.0° | 179.8° |
| C4 | C1 | C2 | H1 | 2.2° | 0.2° |
| C1 | C4 | C5 | H3 | 1.7° | 0.1° |
| C1 | C4 | C9 | H6 | 2.0° | 0.3° |
| C4 | C1 | C12 | H8 | 2.0° | 0.2° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | C12 | C11 | 0.3° | 0.0° |
| C1 | C2 | C3 | C10 | 0.3° | 0.0° |
| C1 | C2 | C3 | H2 | 179.7° | 179.9° |
| C2 | C1 | C12 | H8 | 179.7° | 180.0° |
| C12 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C12 | C11 | H8 | 180.0° | 180.0° |
| C1 | C12 | C11 | C10 | 0.1° | 0.1° |
| C12 | C1 | C2 | H1 | 179.9° | 180.0° |
| C1 | C12 | C11 | H7 | 179.9° | 180.0° |
| C2 | C3 | C10 | H2 | 180.0° | 180.0° |
| C2 | C3 | C10 | C11 | 0.7° | 0.0° |
| C2 | C3 | C10 | S1 | 178.3° | 180.0° |
| C12 | C11 | C10 | C3 | 0.5° | 0.0° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | S1 | 178.2° | 180.0° |
| C3 | C10 | C11 | S1 | 177.7° | 180.0° |
| C3 | C10 | S1 | N3 | 137.3° | 90.0° |
| C3 | C10 | S1 | O1 | 17.2° | 156.5° |
| C3 | C10 | S1 | O2 | 106.6° | 23.6° |
| C10 | C3 | C2 | H1 | 179.7° | 180.0° |
| C3 | C10 | C11 | H7 | 179.5° | 180.0° |
| C11 | C10 | S1 | N3 | 45.1° | 90.0° |
| C11 | C10 | S1 | O1 | 165.3° | 23.5° |
| C11 | C10 | S1 | O2 | 71.0° | 156.4° |
| C11 | C10 | C3 | H2 | 179.4° | 180.0° |
| C10 | C11 | C12 | H8 | 179.9° | 180.0° |
| C10 | S1 | N3 | O1 | 120.7° | 113.5° |
| C10 | S1 | N3 | O2 | 113.1° | 113.5° |
| C10 | S1 | O1 | O2 | 116.9° | 122.9° |
| S1 | C10 | C3 | H2 | 1.8° | 0.0° |
| S1 | C10 | C11 | H7 | 1.8° | 0.0° |
| C10 | S1 | N3 | H9 | 180.0° | 0.0° |
| C10 | S1 | N3 | H10 | 60.0° | 180.0° |
| N3 | S1 | O1 | O2 | 122.3° | 123.0° |
| S1 | N3 | H9 | H10 | 120.0° | 179.9° |
| O1 | S1 | N3 | H9 | 59.4° | 113.5° |
| O1 | S1 | N3 | H10 | 60.6° | 66.5° |
| O2 | S1 | N3 | H9 | 66.8° | 113.5° |
| O2 | S1 | N3 | H10 | 173.2° | 66.4° |
| H1 | C2 | C3 | H2 | 0.3° | 0.0° |
| H3 | C5 | C6 | H4 | 2.5° | 0.3° |
| H5 | C8 | C9 | H6 | 1.4° | 0.1° |
| H7 | C11 | C12 | H8 | 0.1° | 0.0° |
