H0S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| N1 | C8 | sing | 1.38Å | 1.36Å | |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| C9 | C11 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C11 | sing | 1.36Å | 1.34Å | Aromatic |
| C11 | N4 | doub | 1.33Å | 1.33Å | Aromatic |
| N5 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 121.5° | 120.0° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C3 | C4 | H3 | 119.7° | 120.1° |
| C4 | C3 | H10 | 119.2° | 120.0° |
| C3 | C2 | C1 | 120.1° | 119.9° |
| C3 | C2 | C7 | 117.9° | 120.2° |
| C2 | C3 | H10 | 119.2° | 120.0° |
| C4 | C5 | N1 | 115.2° | 120.1° |
| C4 | C5 | C6 | 118.4° | 119.9° |
| C5 | C4 | H3 | 119.7° | 120.0° |
| C1 | C2 | C7 | 122.0° | 119.9° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C7 | C6 | 121.5° | 120.1° |
| C2 | C7 | H5 | 119.3° | 120.0° |
| N1 | C5 | C6 | 126.2° | 120.1° |
| C5 | N1 | C8 | 131.4° | 120.0° |
| C5 | N1 | H1 | 114.3° | 120.0° |
| C5 | C6 | C7 | 120.1° | 119.9° |
| C5 | C6 | H4 | 119.9° | 120.0° |
| N2 | C10 | C9 | 111.1° | 108.5° |
| C10 | N2 | N3 | 106.6° | 109.7° |
| N2 | C10 | H6 | 124.4° | 125.8° |
| C10 | C9 | C8 | 139.9° | 134.7° |
| C10 | C9 | C11 | 103.7° | 107.0° |
| C9 | C10 | H6 | 124.4° | 125.7° |
| N1 | C8 | C9 | 121.3° | 120.8° |
| N1 | C8 | N5 | 120.1° | 120.8° |
| C8 | N1 | H1 | 114.3° | 120.0° |
| C7 | C6 | H4 | 120.0° | 120.0° |
| C6 | C7 | H5 | 119.3° | 120.0° |
| N2 | N3 | C11 | 111.1° | 108.3° |
| N2 | N3 | H2 | 124.4° | 125.9° |
| C8 | C9 | C11 | 116.5° | 118.3° |
| C9 | C8 | N5 | 118.6° | 118.4° |
| C9 | C11 | N3 | 107.4° | 106.6° |
| C9 | C11 | N4 | 124.7° | 118.8° |
| C8 | N5 | C12 | 118.4° | 121.2° |
| N3 | C11 | N4 | 127.8° | 134.7° |
| C11 | N3 | H2 | 124.5° | 125.8° |
| C11 | N4 | C12 | 112.7° | 120.8° |
| N5 | C12 | N4 | 129.1° | 122.6° |
| N5 | C12 | H11 | 115.4° | 118.7° |
| N4 | C12 | H11 | 115.4° | 118.7° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H10 | 180.0° | 179.4° |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 179.6° | 179.8° |
| C4 | C3 | C2 | C7 | 1.5° | 0.6° |
| C3 | C4 | C5 | N1 | 178.0° | 179.8° |
| C3 | C4 | C5 | C6 | 2.8° | 0.2° |
| C2 | C3 | C4 | C5 | 2.5° | 0.5° |
| C3 | C2 | C1 | C7 | 178.8° | 179.6° |
| C3 | C2 | C7 | C6 | 0.9° | 0.3° |
| C2 | C3 | C4 | H3 | 177.6° | 179.7° |
| C3 | C2 | C7 | H5 | 179.1° | 179.7° |
| C3 | C2 | C1 | H7 | 89.5° | 89.7° |
| C3 | C2 | C1 | H8 | 150.5° | 30.4° |
| C3 | C2 | C1 | H9 | 30.6° | 150.3° |
| C4 | C5 | N1 | C6 | 174.8° | 180.0° |
| C4 | C5 | N1 | C8 | 155.0° | 35.3° |
| C4 | C5 | C6 | C7 | 2.2° | 0.1° |
| C4 | C5 | N1 | H1 | 25.0° | 145.0° |
| C4 | C5 | C6 | H4 | 177.8° | 180.0° |
| C5 | C4 | C3 | H10 | 177.5° | 180.0° |
| C1 | C2 | C7 | C6 | 179.8° | 179.9° |
| C1 | C2 | C7 | H5 | 0.2° | 0.1° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 119.9° |
| C1 | C2 | C3 | H10 | 0.4° | 0.4° |
| C2 | C7 | C6 | C5 | 1.3° | 0.0° |
| C2 | C7 | C6 | H5 | 180.0° | 180.0° |
| C2 | C7 | C6 | H4 | 178.7° | 180.0° |
| C7 | C2 | C1 | H7 | 89.4° | 90.0° |
| C7 | C2 | C1 | H8 | 30.6° | 150.0° |
| C7 | C2 | C1 | H9 | 150.6° | 30.1° |
| C7 | C2 | C3 | H10 | 178.5° | 180.0° |
| C5 | N1 | C8 | H1 | 180.0° | 179.7° |
| N1 | C5 | C6 | C7 | 176.9° | 180.0° |
| C5 | N1 | C8 | C9 | 177.4° | 174.2° |
| C5 | N1 | C8 | N5 | 3.8° | 5.8° |
| N1 | C5 | C4 | H3 | 2.0° | 0.1° |
| N1 | C5 | C6 | H4 | 3.2° | 0.0° |
| C6 | C5 | N1 | C8 | 30.2° | 144.7° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C6 | C5 | N1 | H1 | 149.8° | 35.0° |
| C6 | C5 | C4 | H3 | 177.2° | 180.0° |
| C5 | C6 | C7 | H5 | 178.7° | 180.0° |
| N2 | C10 | C9 | H6 | 180.0° | 179.8° |
| N2 | C10 | C9 | C8 | 179.9° | 179.9° |
| N2 | C10 | C9 | C11 | 0.7° | 0.3° |
| C10 | N2 | N3 | C11 | 0.9° | 0.0° |
| C10 | N2 | N3 | H2 | 179.1° | 179.8° |
| C10 | C9 | C8 | N1 | 0.9° | 0.5° |
| C9 | C10 | N2 | N3 | 1.0° | 0.2° |
| C10 | C9 | C8 | C11 | 179.3° | 179.5° |
| C10 | C9 | C8 | N5 | 179.7° | 179.5° |
| C10 | C9 | C11 | N3 | 0.1° | 0.3° |
| C10 | C9 | C11 | N4 | 179.2° | 179.6° |
| N1 | C8 | C9 | N5 | 178.8° | 180.0° |
| N1 | C8 | C9 | C11 | 179.7° | 179.9° |
| N1 | C8 | N5 | C12 | 179.2° | 179.9° |
| N2 | N3 | C11 | C9 | 0.5° | 0.2° |
| N2 | N3 | C11 | H2 | 180.0° | 179.9° |
| N2 | N3 | C11 | N4 | 179.8° | 179.7° |
| N3 | N2 | C10 | H6 | 179.0° | 179.9° |
| C8 | C9 | C11 | N3 | 179.6° | 180.0° |
| C8 | C9 | C11 | N4 | 0.3° | 0.1° |
| C9 | C8 | N5 | C12 | 2.0° | 0.1° |
| C9 | C8 | N1 | H1 | 2.6° | 6.1° |
| C8 | C9 | C10 | H6 | 0.0° | 0.2° |
| C11 | C9 | C8 | N5 | 0.9° | 0.1° |
| C9 | C11 | N3 | N4 | 179.3° | 179.9° |
| C9 | C11 | N4 | C12 | 0.4° | 0.0° |
| C9 | C11 | N3 | H2 | 179.5° | 179.9° |
| C11 | C9 | C10 | H6 | 179.4° | 179.8° |
| C8 | N5 | C12 | N4 | 2.1° | 0.1° |
| N5 | C8 | N1 | H1 | 176.2° | 173.9° |
| C8 | N5 | C12 | H11 | 177.9° | 180.0° |
| N3 | C11 | N4 | C12 | 179.6° | 180.0° |
| C11 | N4 | C12 | N5 | 0.9° | 0.0° |
| N4 | C11 | N3 | H2 | 0.2° | 0.1° |
| C11 | N4 | C12 | H11 | 179.1° | 179.9° |
| N5 | C12 | N4 | H11 | 180.0° | 179.9° |
| H3 | C4 | C3 | H10 | 2.5° | 0.2° |
| H4 | C6 | C7 | H5 | 1.3° | 0.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
