O97
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S2 | C11 | sing | 1.76Å | 1.74Å | Aromatic |
| S2 | C13 | sing | 1.76Å | 1.74Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C15 | doub | 1.22Å | 1.24Å | |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C15 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | doub | 1.34Å | 1.36Å | Aromatic |
| C15 | N2 | sing | 1.35Å | 1.34Å | |
| C12 | C14 | sing | 1.40Å | 1.45Å | Aromatic |
| C12 | C7 | doub | 1.43Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C4 | sing | 1.47Å | 1.45Å | |
| C4 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.38Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.74Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.41Å | Aromatic |
| C6 | C3 | doub | 1.37Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.46Å | 1.52Å | |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| N1 | C1 | sing | 1.46Å | 1.47Å | |
| C2 | O1 | doub | 1.22Å | 1.23Å | |
| C17 | C1 | sing | 1.53Å | 1.49Å | |
| C17 | C16 | sing | 1.53Å | 1.49Å | |
| C1 | C16 | sing | 1.53Å | 1.49Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | S2 | C13 | 90.5° | 91.5° |
| S2 | C11 | C10 | 126.9° | 130.4° |
| S2 | C11 | C12 | 112.6° | 109.5° |
| S2 | C13 | C15 | 118.1° | 124.6° |
| S2 | C13 | C14 | 113.4° | 110.6° |
| C11 | C10 | C9 | 119.3° | 120.7° |
| C10 | C11 | C12 | 120.5° | 120.1° |
| C11 | C10 | H9 | 120.4° | 119.7° |
| C10 | C9 | C8 | 121.1° | 120.4° |
| C10 | C9 | H8 | 119.4° | 119.8° |
| C9 | C10 | H9 | 120.3° | 119.6° |
| O2 | C15 | C13 | 116.4° | 120.0° |
| O2 | C15 | N2 | 125.7° | 120.0° |
| C11 | C12 | C14 | 110.8° | 112.7° |
| C11 | C12 | C7 | 118.9° | 118.5° |
| C9 | C8 | C7 | 121.0° | 120.4° |
| C9 | C8 | H7 | 119.5° | 119.8° |
| C8 | C9 | H8 | 119.4° | 119.8° |
| C15 | C13 | C14 | 128.5° | 124.7° |
| C13 | C15 | N2 | 117.9° | 120.0° |
| C13 | C14 | C12 | 112.6° | 115.6° |
| C13 | C14 | H2 | 123.7° | 122.2° |
| C15 | N2 | H11 | 120.0° | 120.0° |
| C15 | N2 | H12 | 120.0° | 120.0° |
| C14 | C12 | C7 | 130.2° | 128.8° |
| C12 | C14 | H2 | 123.7° | 122.2° |
| C12 | C7 | C8 | 119.1° | 120.1° |
| C12 | C7 | C4 | 123.1° | 120.0° |
| C8 | C7 | C4 | 117.7° | 120.0° |
| C7 | C8 | H7 | 119.5° | 119.9° |
| C7 | C4 | S1 | 117.7° | 125.2° |
| C7 | C4 | C5 | 130.7° | 125.1° |
| S1 | C4 | C5 | 111.5° | 109.7° |
| C4 | S1 | C3 | 90.8° | 91.2° |
| C4 | C5 | C6 | 111.7° | 114.7° |
| C4 | C5 | H3 | 124.1° | 122.6° |
| S1 | C3 | C6 | 111.1° | 109.7° |
| S1 | C3 | C2 | 120.2° | 125.2° |
| C5 | C6 | C3 | 111.7° | 114.8° |
| C6 | C5 | H3 | 124.1° | 122.6° |
| C5 | C6 | H5 | 124.1° | 122.6° |
| C6 | C3 | C2 | 128.6° | 125.2° |
| C3 | C6 | H5 | 124.1° | 122.6° |
| C3 | C2 | N1 | 116.4° | 120.0° |
| C3 | C2 | O1 | 119.6° | 120.0° |
| C2 | N1 | C1 | 124.5° | 120.0° |
| N1 | C2 | O1 | 123.9° | 120.0° |
| C2 | N1 | H10 | 117.7° | 120.0° |
| N1 | C1 | C17 | 118.0° | 117.5° |
| N1 | C1 | C16 | 119.0° | 117.5° |
| C1 | N1 | H10 | 117.8° | 120.0° |
| N1 | C1 | H14 | 116.3° | 115.5° |
| C1 | C17 | C16 | 60.0° | 60.0° |
| C17 | C1 | C16 | 59.9° | 60.0° |
| C17 | C1 | H14 | 115.9° | 117.5° |
| C1 | C17 | H17 | 120.0° | 117.5° |
| C1 | C17 | H18 | 120.0° | 117.5° |
| C17 | C16 | C1 | 60.1° | 60.0° |
| C17 | C16 | H15 | 120.0° | 117.5° |
| C17 | C16 | H16 | 120.0° | 117.5° |
| C16 | C17 | H17 | 120.0° | 117.5° |
| C16 | C17 | H18 | 120.0° | 117.5° |
| C16 | C1 | H14 | 115.9° | 117.5° |
| C1 | C16 | H15 | 120.0° | 117.5° |
| C1 | C16 | H16 | 120.0° | 117.5° |
| H11 | N2 | H12 | 120.0° | 119.9° |
| H15 | C16 | H16 | 109.5° | 115.6° |
| H17 | C17 | H18 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | C11 | C10 | C12 | 179.5° | 179.9° |
| S2 | C11 | C10 | C9 | 179.4° | 180.0° |
| C11 | S2 | C13 | C15 | 179.7° | 179.8° |
| C11 | S2 | C13 | C14 | 2.0° | 0.2° |
| S2 | C11 | C12 | C14 | 0.0° | 0.1° |
| S2 | C11 | C12 | C7 | 179.8° | 180.0° |
| S2 | C11 | C10 | H9 | 0.6° | 0.0° |
| C13 | S2 | C11 | C10 | 178.4° | 179.9° |
| S2 | C13 | C15 | O2 | 9.2° | 180.0° |
| C13 | S2 | C11 | C12 | 1.1° | 0.0° |
| S2 | C13 | C15 | C14 | 177.9° | 180.0° |
| S2 | C13 | C15 | N2 | 171.2° | 0.1° |
| S2 | C13 | C14 | C12 | 2.4° | 0.3° |
| S2 | C13 | C14 | H2 | 177.6° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C11 | C12 | C14 | 179.6° | 179.9° |
| C10 | C11 | C12 | C7 | 0.2° | 0.1° |
| C11 | C10 | C9 | H8 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C10 | C9 | C8 | H7 | 179.8° | 180.0° |
| O2 | C15 | C13 | N2 | 179.6° | 179.9° |
| O2 | C15 | C13 | C14 | 168.8° | 0.1° |
| O2 | C15 | N2 | H11 | 0.0° | 180.0° |
| O2 | C15 | N2 | H12 | 180.0° | 0.1° |
| C11 | C12 | C14 | C13 | 1.5° | 0.3° |
| C11 | C12 | C14 | C7 | 179.7° | 179.9° |
| C11 | C12 | C7 | C8 | 0.5° | 0.0° |
| C11 | C12 | C7 | C4 | 176.9° | 180.0° |
| C11 | C12 | C14 | H2 | 178.5° | 180.0° |
| C12 | C11 | C10 | H9 | 179.9° | 180.0° |
| C9 | C8 | C7 | C12 | 0.5° | 0.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | C4 | 177.1° | 180.0° |
| C8 | C9 | C10 | H9 | 179.9° | 180.0° |
| C15 | C13 | C14 | C12 | 179.6° | 179.7° |
| C15 | C13 | C14 | H2 | 0.4° | 0.0° |
| C13 | C15 | N2 | H11 | 179.6° | 0.1° |
| C13 | C15 | N2 | H12 | 0.4° | 180.0° |
| C14 | C13 | C15 | N2 | 10.8° | 180.0° |
| C13 | C14 | C12 | H2 | 180.0° | 179.7° |
| C13 | C14 | C12 | C7 | 178.2° | 179.9° |
| C15 | N2 | H11 | H12 | 180.0° | 179.9° |
| C14 | C12 | C7 | C8 | 179.2° | 179.9° |
| C14 | C12 | C7 | C4 | 3.4° | 0.1° |
| C12 | C7 | C8 | C4 | 177.5° | 180.0° |
| C12 | C7 | C4 | S1 | 159.0° | 50.0° |
| C12 | C7 | C4 | C5 | 18.3° | 129.7° |
| C7 | C12 | C14 | H2 | 1.8° | 0.1° |
| C12 | C7 | C8 | H7 | 179.5° | 180.0° |
| C8 | C7 | C4 | S1 | 18.4° | 130.0° |
| C8 | C7 | C4 | C5 | 164.2° | 50.3° |
| C7 | C8 | C9 | H8 | 179.8° | 180.0° |
| C7 | C4 | S1 | C5 | 177.8° | 179.7° |
| C7 | C4 | S1 | C3 | 176.5° | 179.7° |
| C7 | C4 | C5 | C6 | 166.0° | 179.7° |
| C7 | C4 | C5 | H3 | 14.1° | 0.3° |
| C4 | C7 | C8 | H7 | 2.9° | 0.0° |
| S1 | C4 | C5 | C6 | 11.5° | 0.0° |
| C4 | S1 | C3 | C6 | 9.4° | 0.0° |
| C4 | S1 | C3 | C2 | 167.6° | 179.9° |
| S1 | C4 | C5 | H3 | 168.5° | 180.0° |
| C5 | C4 | S1 | C3 | 1.3° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C3 | 18.9° | 0.0° |
| C4 | C5 | C6 | H5 | 161.1° | 180.0° |
| S1 | C3 | C6 | C5 | 17.6° | 0.0° |
| S1 | C3 | C6 | C2 | 176.7° | 179.9° |
| S1 | C3 | C2 | N1 | 1.4° | 0.1° |
| S1 | C3 | C2 | O1 | 178.0° | 180.0° |
| S1 | C3 | C6 | H5 | 162.3° | 179.9° |
| C5 | C6 | C3 | H5 | 180.0° | 179.9° |
| C5 | C6 | C3 | C2 | 159.0° | 179.9° |
| C6 | C3 | C2 | N1 | 175.0° | 180.0° |
| C6 | C3 | C2 | O1 | 1.6° | 0.0° |
| C3 | C6 | C5 | H3 | 161.1° | 180.0° |
| C3 | C2 | N1 | O1 | 176.4° | 180.0° |
| C3 | C2 | N1 | C1 | 148.9° | 180.0° |
| C2 | C3 | C6 | H5 | 21.0° | 0.1° |
| C3 | C2 | N1 | H10 | 31.1° | 0.0° |
| C2 | N1 | C1 | H10 | 180.0° | 180.0° |
| C2 | N1 | C1 | C17 | 153.3° | 136.4° |
| C2 | N1 | C1 | C16 | 137.5° | 155.0° |
| C2 | N1 | C1 | H14 | 8.7° | 9.4° |
| C1 | N1 | C2 | O1 | 27.5° | 0.0° |
| N1 | C1 | C17 | C16 | 109.0° | 107.5° |
| N1 | C1 | C17 | H14 | 144.8° | 145.0° |
| N1 | C1 | C16 | H14 | 146.4° | 145.0° |
| N1 | C1 | C16 | H15 | 143.1° | 0.0° |
| N1 | C1 | C16 | H16 | 2.1° | 145.0° |
| N1 | C1 | C17 | H17 | 141.5° | 145.0° |
| N1 | C1 | C17 | H18 | 0.4° | 0.0° |
| O1 | C2 | N1 | H10 | 152.5° | 180.0° |
| C1 | C17 | C16 | H17 | 109.5° | 107.5° |
| C1 | C17 | C16 | H18 | 109.5° | 107.5° |
| C17 | C1 | C16 | H14 | 106.2° | 107.5° |
| C17 | C1 | N1 | H10 | 26.6° | 43.6° |
| C1 | C17 | C16 | H15 | 109.5° | 107.5° |
| C1 | C17 | C16 | H16 | 109.5° | 107.4° |
| C1 | C17 | H17 | H18 | 144.7° | 145.7° |
| C17 | C16 | H15 | H16 | 144.7° | 145.8° |
| C16 | C17 | H17 | H18 | 144.7° | 145.7° |
| C16 | C1 | N1 | H10 | 42.6° | 25.0° |
| C1 | C16 | H15 | H16 | 144.7° | 145.6° |
| H3 | C5 | C6 | H5 | 18.9° | 0.0° |
| H7 | C8 | C9 | H8 | 0.2° | 0.1° |
| H8 | C9 | C10 | H9 | 0.2° | 0.0° |
| H10 | N1 | C1 | H14 | 171.2° | 170.7° |
| H14 | C1 | C16 | H15 | 3.3° | 145.0° |
| H14 | C1 | C16 | H16 | 144.3° | 0.0° |
| H14 | C1 | C17 | H17 | 3.3° | 0.0° |
| H14 | C1 | C17 | H18 | 144.3° | 145.0° |
| H15 | C16 | C17 | H17 | 0.0° | 145.0° |
| H15 | C16 | C17 | H18 | 141.0° | 0.0° |
| H16 | C16 | C17 | H17 | 141.0° | 0.1° |
| H16 | C16 | C17 | H18 | 0.1° | 145.1° |
