S9H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | C16 | sing | 1.50Å | 1.54Å | |
| O1 | C19 | doub | 1.21Å | 1.23Å | |
| C18 | C19 | sing | 1.49Å | 1.51Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C19 | N2 | sing | 1.30Å | 1.35Å | |
| C16 | C15 | sing | 1.49Å | 1.51Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C14 | sing | 1.37Å | 1.41Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.42Å | |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.49Å | |
| N3 | C10 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C7 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| N | C7 | sing | 1.39Å | 1.37Å | |
| C7 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.6° | 117.0° |
| O | C | H18 | 109.5° | 109.5° |
| O | C | H19 | 109.5° | 109.5° |
| O | C | H20 | 109.5° | 109.5° |
| C18 | C17 | C16 | 113.1° | 113.4° |
| C17 | C18 | C19 | 113.8° | 111.9° |
| C17 | C18 | H7 | 108.4° | 109.0° |
| C17 | C18 | H8 | 108.4° | 108.9° |
| C18 | C17 | H9 | 108.6° | 108.7° |
| C18 | C17 | H10 | 108.6° | 108.7° |
| C17 | C16 | C15 | 116.1° | 115.9° |
| C16 | C17 | H9 | 108.6° | 108.6° |
| C16 | C17 | H10 | 108.5° | 108.7° |
| C17 | C16 | H11 | 107.8° | 108.2° |
| C17 | C16 | H12 | 107.8° | 108.2° |
| O1 | C19 | C18 | 121.5° | 116.4° |
| O1 | C19 | N2 | 121.2° | 116.5° |
| C18 | C19 | N2 | 117.3° | 127.1° |
| C19 | C18 | H7 | 108.4° | 109.0° |
| C19 | C18 | H8 | 108.3° | 109.0° |
| O | C1 | C2 | 124.8° | 120.0° |
| O | C1 | C6 | 115.1° | 120.0° |
| C19 | N2 | C14 | 126.8° | 136.4° |
| C19 | N2 | H3 | 116.6° | 111.8° |
| C16 | C15 | C14 | 121.2° | 125.2° |
| C16 | C15 | C20 | 119.7° | 115.3° |
| C15 | C16 | H11 | 107.8° | 108.0° |
| C15 | C16 | H12 | 107.8° | 108.3° |
| C2 | C1 | C6 | 120.1° | 120.0° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C1 | C6 | C5 | 119.8° | 120.0° |
| C1 | C6 | H4 | 120.1° | 120.0° |
| N2 | C14 | C15 | 121.1° | 126.4° |
| N2 | C14 | C13 | 118.8° | 114.7° |
| C14 | N2 | H3 | 116.6° | 111.8° |
| C2 | C3 | C4 | 120.5° | 119.9° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | H16 | 119.8° | 120.0° |
| C14 | C15 | C20 | 118.8° | 119.4° |
| C15 | C14 | C13 | 120.0° | 118.9° |
| C15 | C20 | C11 | 121.8° | 121.5° |
| C15 | C20 | H13 | 119.1° | 119.3° |
| C14 | C13 | C12 | 120.0° | 121.7° |
| C14 | C13 | H5 | 120.0° | 119.2° |
| C6 | C5 | C4 | 120.4° | 119.9° |
| C5 | C6 | H4 | 120.1° | 120.0° |
| C6 | C5 | H17 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.2° | 120.0° |
| C3 | C4 | N | 120.5° | 120.0° |
| C4 | C3 | H16 | 119.7° | 120.1° |
| C20 | C11 | C12 | 118.1° | 119.2° |
| C20 | C11 | C10 | 120.5° | 120.5° |
| C11 | C20 | H13 | 119.1° | 119.2° |
| C13 | C12 | C11 | 121.3° | 119.4° |
| C12 | C13 | H5 | 120.0° | 119.2° |
| C13 | C12 | H6 | 119.3° | 120.3° |
| C5 | C4 | N | 120.3° | 120.0° |
| C4 | C5 | H17 | 119.8° | 120.1° |
| C4 | N | C7 | 131.6° | 120.0° |
| C4 | N | H15 | 114.2° | 120.0° |
| C12 | C11 | C10 | 121.4° | 120.4° |
| C11 | C12 | H6 | 119.4° | 120.3° |
| C11 | C10 | N3 | 116.2° | 120.5° |
| C11 | C10 | C9 | 122.2° | 120.5° |
| C10 | N3 | C7 | 116.5° | 120.6° |
| N3 | C10 | C9 | 121.4° | 119.0° |
| N3 | C7 | N | 118.4° | 119.2° |
| N3 | C7 | N1 | 126.4° | 121.7° |
| C10 | C9 | C8 | 116.8° | 118.5° |
| C10 | C9 | H1 | 121.6° | 120.8° |
| N | C7 | N1 | 115.2° | 119.1° |
| C7 | N | H15 | 114.2° | 120.0° |
| C7 | N1 | C8 | 115.2° | 121.0° |
| C9 | C8 | N1 | 123.6° | 119.3° |
| C8 | C9 | H1 | 121.6° | 120.8° |
| C9 | C8 | H14 | 118.2° | 120.4° |
| N1 | C8 | H14 | 118.2° | 120.3° |
| H7 | C18 | H8 | 109.5° | 109.0° |
| H9 | C17 | H10 | 109.5° | 108.6° |
| H11 | C16 | H12 | 109.5° | 107.9° |
| H18 | C | H19 | 109.5° | 109.5° |
| H18 | C | H20 | 109.4° | 109.5° |
| H19 | C | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 1.5° | 180.0° |
| C | O | C1 | C6 | 178.0° | 0.0° |
| O | C | H18 | H19 | 120.0° | 120.0° |
| O | C | H18 | H20 | 120.0° | 120.0° |
| O | C | H19 | H20 | 120.0° | 120.0° |
| C18 | C17 | C16 | H9 | 120.6° | 121.0° |
| C18 | C17 | C16 | H10 | 120.5° | 121.0° |
| C17 | C18 | C19 | O1 | 111.0° | 144.3° |
| C17 | C18 | C19 | H7 | 120.6° | 120.6° |
| C17 | C18 | C19 | H8 | 120.7° | 120.5° |
| C17 | C18 | C19 | N2 | 69.4° | 35.6° |
| C18 | C17 | C16 | C15 | 23.3° | 77.2° |
| C17 | C18 | H7 | H8 | 118.0° | 118.7° |
| C18 | C17 | H9 | H10 | 118.4° | 118.1° |
| C18 | C17 | C16 | H11 | 144.3° | 44.3° |
| C18 | C17 | C16 | H12 | 97.6° | 161.0° |
| C16 | C17 | C18 | C19 | 56.9° | 73.6° |
| C17 | C16 | C15 | H11 | 121.0° | 121.6° |
| C17 | C16 | C15 | H12 | 121.0° | 121.8° |
| C17 | C16 | C15 | C14 | 66.8° | 35.1° |
| C17 | C16 | C15 | C20 | 119.8° | 144.3° |
| C16 | C17 | C18 | H7 | 177.6° | 47.1° |
| C16 | C17 | C18 | H8 | 63.7° | 165.9° |
| C16 | C17 | H9 | H10 | 118.3° | 118.0° |
| C17 | C16 | H11 | H12 | 117.0° | 116.9° |
| O1 | C19 | C18 | N2 | 179.6° | 179.9° |
| O1 | C19 | N2 | C14 | 173.2° | 171.2° |
| O1 | C19 | N2 | H3 | 6.8° | 8.5° |
| O1 | C19 | C18 | H7 | 9.6° | 95.1° |
| O1 | C19 | C18 | H8 | 128.3° | 23.8° |
| C18 | C19 | N2 | C14 | 6.4° | 8.7° |
| C18 | C19 | N2 | H3 | 173.6° | 171.5° |
| C19 | C18 | H7 | H8 | 118.0° | 118.8° |
| C19 | C18 | C17 | H9 | 177.5° | 165.4° |
| C19 | C18 | C17 | H10 | 63.6° | 47.4° |
| O | C1 | C2 | C6 | 179.5° | 180.0° |
| O | C1 | C2 | C3 | 179.8° | 180.0° |
| O | C1 | C6 | C5 | 179.2° | 179.5° |
| O | C1 | C2 | H2 | 0.2° | 0.3° |
| O | C1 | C6 | H4 | 0.8° | 0.2° |
| C1 | O | C | H18 | 180.0° | 180.0° |
| C1 | O | C | H19 | 60.0° | 60.0° |
| C1 | O | C | H20 | 60.0° | 60.0° |
| C19 | N2 | C14 | H3 | 180.0° | 179.7° |
| C19 | N2 | C14 | C15 | 43.2° | 7.7° |
| C19 | N2 | C14 | C13 | 133.3° | 172.9° |
| N2 | C19 | C18 | H7 | 170.0° | 85.0° |
| N2 | C19 | C18 | H8 | 51.3° | 156.1° |
| C16 | C15 | C14 | N2 | 13.9° | 1.5° |
| C16 | C15 | C14 | C20 | 173.4° | 179.4° |
| C16 | C15 | C14 | C13 | 169.7° | 179.2° |
| C16 | C15 | C20 | C11 | 171.4° | 179.1° |
| C15 | C16 | C17 | H9 | 97.2° | 161.8° |
| C15 | C16 | C17 | H10 | 143.9° | 43.9° |
| C15 | C16 | H11 | H12 | 117.0° | 116.9° |
| C16 | C15 | C20 | H13 | 8.7° | 0.3° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.4° | 0.5° |
| C1 | C2 | C3 | C4 | 1.0° | 0.2° |
| C2 | C1 | C6 | H4 | 179.6° | 179.8° |
| C1 | C2 | C3 | H16 | 179.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.7° | 0.0° |
| C1 | C6 | C5 | H4 | 180.0° | 179.3° |
| C1 | C6 | C5 | C4 | 1.2° | 0.8° |
| C6 | C1 | C2 | H2 | 179.3° | 179.7° |
| C1 | C6 | C5 | H17 | 178.8° | 179.3° |
| N2 | C14 | C15 | C13 | 176.4° | 179.4° |
| N2 | C14 | C15 | C20 | 172.7° | 179.2° |
| N2 | C14 | C13 | C12 | 174.0° | 179.5° |
| N2 | C14 | C13 | H5 | 6.0° | 0.5° |
| C2 | C3 | C4 | H16 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | N | 179.8° | 180.0° |
| C14 | C15 | C20 | C11 | 2.1° | 0.3° |
| C15 | C14 | C13 | C12 | 2.5° | 0.0° |
| C15 | C14 | N2 | H3 | 136.8° | 172.6° |
| C15 | C14 | C13 | H5 | 177.5° | 180.0° |
| C14 | C15 | C16 | H11 | 172.2° | 86.5° |
| C14 | C15 | C16 | H12 | 54.2° | 156.9° |
| C14 | C15 | C20 | H13 | 177.8° | 179.7° |
| C20 | C15 | C14 | C13 | 3.7° | 0.2° |
| C15 | C20 | C11 | H13 | 180.0° | 179.4° |
| C15 | C20 | C11 | C12 | 0.7° | 0.2° |
| C15 | C20 | C11 | C10 | 177.0° | 179.9° |
| C20 | C15 | C16 | H11 | 1.1° | 94.1° |
| C20 | C15 | C16 | H12 | 119.2° | 22.5° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.4° | 0.2° |
| C13 | C14 | N2 | H3 | 46.7° | 6.8° |
| C14 | C13 | C12 | H6 | 179.6° | 179.8° |
| C6 | C5 | C4 | C3 | 1.0° | 0.5° |
| C6 | C5 | C4 | H17 | 180.0° | 180.0° |
| C6 | C5 | C4 | N | 179.1° | 179.5° |
| C3 | C4 | C5 | N | 179.9° | 180.0° |
| C3 | C4 | N | C7 | 3.0° | 33.4° |
| C4 | C3 | C2 | H2 | 179.1° | 179.9° |
| C3 | C4 | N | H15 | 176.9° | 146.6° |
| C3 | C4 | C5 | H17 | 179.0° | 179.5° |
| C20 | C11 | C12 | C13 | 2.0° | 0.1° |
| C20 | C11 | C12 | C10 | 177.7° | 179.9° |
| C20 | C11 | C10 | N3 | 10.7° | 0.0° |
| C20 | C11 | C10 | C9 | 174.2° | 180.0° |
| C20 | C11 | C12 | H6 | 178.0° | 179.9° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 175.7° | 179.8° |
| C5 | C4 | N | C7 | 177.1° | 146.7° |
| C4 | C5 | C6 | H4 | 178.7° | 180.0° |
| C5 | C4 | N | H15 | 2.9° | 33.4° |
| C5 | C4 | C3 | H16 | 179.9° | 180.0° |
| C4 | N | C7 | N3 | 1.2° | 174.7° |
| C4 | N | C7 | H15 | 180.0° | 180.0° |
| C4 | N | C7 | N1 | 177.0° | 5.6° |
| N | C4 | C3 | H16 | 0.2° | 0.0° |
| N | C4 | C5 | H17 | 0.9° | 0.5° |
| C12 | C11 | C10 | N3 | 166.9° | 179.9° |
| C12 | C11 | C10 | C9 | 8.2° | 0.1° |
| C11 | C12 | C13 | H5 | 179.6° | 179.8° |
| C12 | C11 | C20 | H13 | 179.3° | 179.6° |
| C11 | C10 | N3 | C9 | 175.2° | 180.0° |
| C11 | C10 | N3 | C7 | 173.0° | 180.0° |
| C11 | C10 | C9 | C8 | 171.4° | 180.0° |
| C11 | C10 | C9 | H1 | 8.6° | 0.1° |
| C10 | C11 | C12 | H6 | 4.3° | 0.2° |
| C10 | C11 | C20 | H13 | 3.0° | 0.5° |
| C10 | N3 | C7 | N | 176.4° | 179.7° |
| C10 | N3 | C7 | N1 | 1.5° | 0.0° |
| N3 | C10 | C9 | C8 | 3.5° | 0.0° |
| N3 | C10 | C9 | H1 | 176.5° | 180.0° |
| C7 | N3 | C10 | C9 | 2.2° | 0.0° |
| N3 | C7 | N | N1 | 178.2° | 179.7° |
| N3 | C7 | N1 | C8 | 3.6° | 0.0° |
| N3 | C7 | N | H15 | 178.8° | 5.3° |
| C10 | C9 | C8 | H1 | 180.0° | 180.0° |
| C10 | C9 | C8 | N1 | 1.2° | 0.0° |
| C10 | C9 | C8 | H14 | 178.8° | 179.9° |
| N | C7 | N1 | C8 | 174.4° | 179.7° |
| C7 | N1 | C8 | C9 | 2.1° | 0.0° |
| C7 | N1 | C8 | H14 | 177.9° | 179.9° |
| N1 | C7 | N | H15 | 3.0° | 174.5° |
| C9 | C8 | N1 | H14 | 180.0° | 179.9° |
| N1 | C8 | C9 | H1 | 178.8° | 180.0° |
| H1 | C9 | C8 | H14 | 1.2° | 0.1° |
| H2 | C2 | C3 | H16 | 0.9° | 0.1° |
| H4 | C6 | C5 | H17 | 1.3° | 0.0° |
| H5 | C13 | C12 | H6 | 0.4° | 0.2° |
| H7 | C18 | C17 | H9 | 61.9° | 73.9° |
| H7 | C18 | C17 | H10 | 57.0° | 168.1° |
| H8 | C18 | C17 | H9 | 56.8° | 44.9° |
| H8 | C18 | C17 | H10 | 175.8° | 73.1° |
| H9 | C17 | C16 | H11 | 23.8° | 76.7° |
| H9 | C17 | C16 | H12 | 141.8° | 40.0° |
| H10 | C17 | C16 | H11 | 95.1° | 165.3° |
| H10 | C17 | C16 | H12 | 22.9° | 77.9° |
| H18 | C | H19 | H20 | 119.9° | 120.0° |
