O99
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.36Å | |
| C | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.76Å | |
| C5 | S | sing | 1.76Å | 1.76Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| N | C9 | sing | 1.46Å | 1.47Å | |
| S1 | N | sing | 1.66Å | 1.61Å | |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| C10 | S1 | sing | 1.76Å | 1.75Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | C12 | sing | 1.36Å | 1.36Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| O3 | C13 | sing | 1.36Å | 1.36Å | |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| O4 | S1 | doub | 1.42Å | 1.43Å | |
| C8 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| O5 | S | doub | 1.42Å | 1.44Å | |
| S | O6 | doub | 1.42Å | 1.44Å | |
| C18 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 121.2° | 120.0° |
| O | C | C18 | 118.0° | 120.1° |
| C | O | H | 109.5° | 114.0° |
| C | C1 | C2 | 119.5° | 119.9° |
| C1 | C | C18 | 120.7° | 119.9° |
| C | C1 | H1 | 120.3° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | C4 | 119.1° | 120.2° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | H3 | 120.5° | 119.9° |
| C3 | C4 | S | 119.8° | 120.0° |
| C3 | C4 | C18 | 121.3° | 120.0° |
| C4 | C3 | H3 | 120.4° | 119.9° |
| C4 | S | C5 | 106.4° | 107.2° |
| C4 | S | O5 | 107.7° | 106.4° |
| C4 | S | O6 | 107.9° | 106.4° |
| S | C4 | C18 | 118.8° | 120.0° |
| S | C5 | C6 | 120.6° | 120.0° |
| S | C5 | C17 | 119.0° | 120.0° |
| C5 | S | O5 | 107.8° | 106.4° |
| C5 | S | O6 | 107.9° | 106.4° |
| C5 | C6 | C7 | 119.2° | 120.0° |
| C6 | C5 | C17 | 120.3° | 120.0° |
| C5 | C6 | H4 | 120.4° | 120.0° |
| C6 | C7 | C8 | 121.0° | 120.0° |
| C7 | C6 | H4 | 120.4° | 120.0° |
| C6 | C7 | H5 | 119.5° | 120.0° |
| C7 | C8 | C9 | 123.4° | 120.0° |
| C7 | C8 | C16 | 118.2° | 120.0° |
| C8 | C7 | H5 | 119.5° | 120.0° |
| C8 | C9 | N | 119.2° | 109.5° |
| C9 | C8 | C16 | 117.5° | 120.0° |
| C8 | C9 | H6 | 107.0° | 109.4° |
| C8 | C9 | H7 | 107.0° | 109.5° |
| C9 | N | S1 | 119.9° | 120.0° |
| N | C9 | H6 | 107.0° | 109.5° |
| N | C9 | H7 | 107.0° | 109.5° |
| C9 | N | H8 | 106.8° | 120.0° |
| N | S1 | O1 | 106.6° | 106.4° |
| N | S1 | C10 | 106.0° | 107.2° |
| N | S1 | O4 | 108.1° | 106.4° |
| S1 | N | H8 | 106.8° | 120.0° |
| O1 | S1 | C10 | 107.8° | 106.4° |
| O1 | S1 | O4 | 119.6° | 123.2° |
| S1 | C10 | C11 | 118.7° | 119.9° |
| S1 | C10 | C15 | 119.7° | 120.0° |
| C10 | S1 | O4 | 107.9° | 106.4° |
| C10 | C11 | C12 | 119.3° | 120.0° |
| C11 | C10 | C15 | 121.3° | 120.1° |
| C10 | C11 | H9 | 120.4° | 120.1° |
| C11 | C12 | O2 | 117.1° | 120.1° |
| C11 | C12 | C13 | 120.2° | 119.8° |
| C12 | C11 | H9 | 120.4° | 119.9° |
| O2 | C12 | C13 | 122.6° | 120.0° |
| C12 | O2 | H10 | 109.5° | 114.0° |
| C12 | C13 | O3 | 120.2° | 120.0° |
| C12 | C13 | C14 | 119.6° | 119.9° |
| O3 | C13 | C14 | 120.2° | 120.1° |
| C13 | O3 | H11 | 109.5° | 113.9° |
| C13 | C14 | C15 | 120.4° | 120.0° |
| C13 | C14 | H12 | 119.8° | 120.0° |
| C14 | C15 | C10 | 119.3° | 120.2° |
| C15 | C14 | H12 | 119.8° | 120.0° |
| C14 | C15 | H13 | 120.4° | 119.9° |
| C10 | C15 | H13 | 120.4° | 119.9° |
| C8 | C16 | C17 | 121.5° | 120.0° |
| C8 | C16 | H14 | 119.3° | 120.0° |
| C16 | C17 | C5 | 119.6° | 120.0° |
| C17 | C16 | H14 | 119.3° | 120.0° |
| C16 | C17 | H15 | 120.2° | 120.0° |
| C5 | C17 | H15 | 120.2° | 120.0° |
| O5 | S | O6 | 118.5° | 123.2° |
| C4 | C18 | C | 118.8° | 120.0° |
| C4 | C18 | H16 | 120.6° | 120.0° |
| C | C18 | H16 | 120.6° | 120.0° |
| H6 | C9 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C18 | 176.7° | 179.5° |
| O | C | C1 | C2 | 175.7° | 180.0° |
| O | C | C18 | C4 | 175.2° | 180.0° |
| O | C | C1 | H1 | 4.3° | 0.4° |
| O | C | C18 | H16 | 4.8° | 0.2° |
| C | C1 | C2 | H1 | 180.0° | 179.6° |
| C | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | C | C18 | C4 | 1.6° | 0.5° |
| C | C1 | C2 | H2 | 179.9° | 179.7° |
| C1 | C | C18 | H16 | 178.4° | 179.7° |
| C1 | C | O | H | 180.0° | 90.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C | C18 | 1.0° | 0.5° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | S | 175.9° | 180.0° |
| C2 | C3 | C4 | C18 | 0.5° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.9° |
| C3 | C4 | S | C18 | 176.5° | 180.0° |
| C3 | C4 | S | C5 | 92.6° | 90.0° |
| C3 | C4 | S | O5 | 152.0° | 23.5° |
| C3 | C4 | S | O6 | 23.0° | 156.5° |
| C3 | C4 | C18 | C | 1.4° | 0.3° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C18 | H16 | 178.6° | 179.9° |
| C4 | S | C5 | O5 | 115.3° | 113.5° |
| C4 | S | C5 | O6 | 115.6° | 113.5° |
| C4 | S | C5 | C6 | 62.5° | 90.0° |
| C4 | S | C5 | C17 | 114.0° | 90.3° |
| C4 | S | O5 | O6 | 122.8° | 123.0° |
| S | C4 | C18 | C | 175.1° | 179.8° |
| S | C4 | C3 | H3 | 4.1° | 0.0° |
| S | C4 | C18 | H16 | 4.9° | 0.0° |
| S | C5 | C6 | C17 | 176.4° | 179.7° |
| S | C5 | C6 | C7 | 172.1° | 180.0° |
| S | C5 | C17 | C16 | 173.1° | 179.8° |
| C5 | S | O5 | O6 | 122.8° | 123.0° |
| C5 | S | C4 | C18 | 90.9° | 90.0° |
| S | C5 | C6 | H4 | 7.9° | 0.1° |
| S | C5 | C17 | H15 | 6.9° | 0.3° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.7° | 0.1° |
| C6 | C5 | C17 | C16 | 3.4° | 0.6° |
| C6 | C5 | S | O5 | 177.8° | 156.4° |
| C6 | C5 | S | O6 | 53.1° | 23.5° |
| C5 | C6 | C7 | H5 | 179.3° | 179.9° |
| C6 | C5 | C17 | H15 | 176.6° | 179.9° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 165.3° | 180.0° |
| C6 | C7 | C8 | C16 | 3.7° | 0.0° |
| C7 | C6 | C5 | C17 | 4.3° | 0.3° |
| C7 | C8 | C9 | C16 | 169.1° | 180.0° |
| C7 | C8 | C9 | N | 39.1° | 90.0° |
| C7 | C8 | C16 | C17 | 4.7° | 0.3° |
| C8 | C7 | C6 | H4 | 179.3° | 180.0° |
| C7 | C8 | C9 | H6 | 82.3° | 150.0° |
| C7 | C8 | C9 | H7 | 160.5° | 30.0° |
| C7 | C8 | C16 | H14 | 175.3° | 179.9° |
| C8 | C9 | N | H6 | 121.4° | 120.0° |
| C8 | C9 | N | H7 | 121.4° | 120.0° |
| C8 | C9 | N | S1 | 160.6° | 165.0° |
| C9 | C8 | C16 | C17 | 165.0° | 179.8° |
| C9 | C8 | C7 | H5 | 14.7° | 0.0° |
| C8 | C9 | H6 | H7 | 115.6° | 120.0° |
| C9 | C8 | C16 | H14 | 15.0° | 0.1° |
| C8 | C9 | N | H8 | 39.1° | 15.0° |
| C9 | N | S1 | H8 | 121.5° | 180.0° |
| C9 | N | S1 | O1 | 127.8° | 178.5° |
| C9 | N | S1 | C10 | 117.5° | 65.0° |
| C9 | N | S1 | O4 | 2.0° | 48.6° |
| N | C9 | C8 | C16 | 151.8° | 90.0° |
| N | C9 | H6 | H7 | 115.6° | 120.1° |
| N | S1 | O1 | C10 | 113.5° | 114.1° |
| N | S1 | O1 | O4 | 122.9° | 122.9° |
| N | S1 | C10 | O4 | 115.7° | 113.5° |
| N | S1 | C10 | C11 | 98.3° | 90.0° |
| N | S1 | C10 | C15 | 76.6° | 90.2° |
| S1 | N | C9 | H6 | 78.1° | 45.0° |
| S1 | N | C9 | H7 | 39.2° | 75.0° |
| O1 | S1 | C10 | O4 | 130.4° | 132.9° |
| O1 | S1 | C10 | C11 | 147.8° | 23.6° |
| O1 | S1 | C10 | C15 | 37.3° | 156.2° |
| O1 | S1 | N | H8 | 110.8° | 1.5° |
| S1 | C10 | C11 | C15 | 174.8° | 179.8° |
| S1 | C10 | C11 | C12 | 175.0° | 180.0° |
| S1 | C10 | C15 | C14 | 173.7° | 179.8° |
| S1 | C10 | C11 | H9 | 5.0° | 0.0° |
| S1 | C10 | C15 | H13 | 6.3° | 0.2° |
| C10 | S1 | N | H8 | 4.0° | 115.1° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | O2 | 175.7° | 180.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.0° |
| C11 | C10 | C15 | C14 | 1.0° | 0.4° |
| C11 | C10 | S1 | O4 | 17.4° | 156.5° |
| C11 | C10 | C15 | H13 | 179.0° | 179.9° |
| C11 | C12 | O2 | C13 | 176.6° | 180.0° |
| C11 | C12 | C13 | O3 | 178.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.1° |
| C12 | C11 | C10 | C15 | 0.2° | 0.2° |
| C11 | C12 | O2 | H10 | 180.0° | 89.9° |
| O2 | C12 | C13 | O3 | 2.1° | 0.1° |
| O2 | C12 | C13 | C14 | 176.0° | 180.0° |
| O2 | C12 | C11 | H9 | 4.3° | 0.0° |
| C12 | C13 | O3 | C14 | 178.1° | 179.9° |
| C12 | C13 | C14 | C15 | 0.7° | 0.3° |
| C13 | C12 | C11 | H9 | 179.0° | 180.0° |
| C12 | C13 | C14 | H12 | 179.3° | 179.9° |
| C13 | C12 | O2 | H10 | 3.3° | 90.0° |
| C12 | C13 | O3 | H11 | 180.0° | 90.1° |
| O3 | C13 | C14 | C15 | 177.4° | 179.8° |
| O3 | C13 | C14 | H12 | 2.6° | 0.0° |
| C13 | C14 | C15 | H12 | 180.0° | 179.8° |
| C13 | C14 | C15 | C10 | 1.5° | 0.4° |
| C13 | C14 | C15 | H13 | 178.5° | 179.9° |
| C14 | C13 | O3 | H11 | 1.9° | 90.0° |
| C14 | C15 | C10 | H13 | 180.0° | 179.6° |
| C15 | C10 | S1 | O4 | 167.8° | 23.3° |
| C15 | C10 | C11 | H9 | 179.7° | 179.8° |
| C10 | C15 | C14 | H12 | 178.5° | 179.8° |
| O4 | S1 | N | H8 | 119.5° | 131.4° |
| C8 | C16 | C17 | H14 | 180.0° | 179.7° |
| C8 | C16 | C17 | C5 | 1.2° | 0.6° |
| C16 | C8 | C7 | H5 | 176.3° | 180.0° |
| C16 | C8 | C9 | H6 | 86.8° | 30.0° |
| C16 | C8 | C9 | H7 | 30.4° | 149.9° |
| C8 | C16 | C17 | H15 | 178.8° | 180.0° |
| C16 | C17 | C5 | H15 | 180.0° | 179.5° |
| C17 | C5 | S | O5 | 1.3° | 23.2° |
| C17 | C5 | S | O6 | 130.4° | 156.2° |
| C17 | C5 | C6 | H4 | 175.7° | 179.7° |
| C5 | C17 | C16 | H14 | 178.8° | 179.8° |
| O5 | S | C4 | C18 | 24.5° | 156.4° |
| O6 | S | C4 | C18 | 153.5° | 23.5° |
| C4 | C18 | C | H16 | 180.0° | 179.8° |
| C18 | C4 | C3 | H3 | 179.5° | 180.0° |
| C18 | C | C1 | H1 | 179.0° | 179.8° |
| C18 | C | O | H | 3.2° | 89.5° |
| H1 | C1 | C2 | H2 | 0.1° | 0.1° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| H4 | C6 | C7 | H5 | 0.6° | 0.0° |
| H6 | C9 | N | H8 | 160.5° | 135.0° |
| H7 | C9 | N | H8 | 82.3° | 105.0° |
| H12 | C14 | C15 | H13 | 1.5° | 0.1° |
| H14 | C16 | C17 | H15 | 1.2° | 0.3° |
