10K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O | doub | 1.21Å | 1.22Å | |
| C1 | S | sing | 1.76Å | 1.70Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C2 | C1 | doub | 1.34Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | C13 | sing | 1.39Å | 1.38Å | |
| N1 | C12 | sing | 1.35Å | 1.38Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | C3 | sing | 1.38Å | 1.45Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | C13 | sing | 1.35Å | 1.36Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | C14 | doub | 1.31Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.45Å | Aromatic |
| C10 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C11 | sing | 1.51Å | 1.47Å | |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | C15 | doub | 1.36Å | 1.44Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.51Å | 1.46Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.50Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C12 | N1 | 123.0° | 120.1° |
| O | C12 | C11 | 123.7° | 119.9° |
| C1 | S | C4 | 91.8° | 91.0° |
| S | C1 | C2 | 112.8° | 109.8° |
| S | C1 | H1 | 123.6° | 125.2° |
| S | C4 | C3 | 111.2° | 109.5° |
| S | C4 | C5 | 121.3° | 125.3° |
| C2 | C1 | H1 | 123.6° | 125.1° |
| C1 | C2 | C3 | 112.0° | 115.1° |
| C1 | C2 | H2 | 124.0° | 122.5° |
| C13 | N1 | C12 | 126.5° | 120.0° |
| C13 | N1 | HN1 | 116.7° | 120.0° |
| N1 | C13 | N2 | 120.5° | 126.2° |
| N1 | C13 | C15 | 128.4° | 126.2° |
| C12 | N1 | HN1 | 116.8° | 120.1° |
| N1 | C12 | C11 | 113.3° | 120.0° |
| C3 | C2 | H2 | 124.0° | 122.4° |
| C2 | C3 | C4 | 112.2° | 114.7° |
| C2 | C3 | H3 | 123.9° | 122.6° |
| C13 | N2 | N3 | 105.7° | 107.9° |
| N2 | C13 | C15 | 110.4° | 107.5° |
| C13 | N2 | HN2 | 127.2° | 126.0° |
| N2 | N3 | C14 | 112.7° | 108.3° |
| N3 | N2 | HN2 | 127.1° | 126.1° |
| C4 | C3 | H3 | 123.9° | 122.7° |
| C3 | C4 | C5 | 127.5° | 125.3° |
| N3 | C14 | C15 | 106.3° | 108.4° |
| N3 | C14 | C16 | 119.9° | 125.8° |
| C4 | C5 | C10 | 121.0° | 120.1° |
| C4 | C5 | C6 | 120.1° | 120.1° |
| C10 | C5 | C6 | 118.9° | 119.7° |
| C5 | C10 | C9 | 119.3° | 119.9° |
| C5 | C10 | H10 | 120.4° | 120.1° |
| C5 | C6 | C7 | 121.3° | 119.8° |
| C5 | C6 | H6 | 119.3° | 120.1° |
| C7 | C6 | H6 | 119.3° | 120.1° |
| C6 | C7 | C8 | 119.0° | 120.1° |
| C6 | C7 | H7 | 120.5° | 119.9° |
| C8 | C7 | H7 | 120.5° | 119.9° |
| C7 | C8 | C9 | 120.5° | 120.3° |
| C7 | C8 | C11 | 118.5° | 119.9° |
| C9 | C8 | C11 | 120.9° | 119.8° |
| C8 | C9 | C10 | 121.0° | 120.1° |
| C8 | C9 | H9 | 119.5° | 119.9° |
| C8 | C11 | C12 | 109.6° | 109.5° |
| C8 | C11 | H11 | 109.4° | 109.5° |
| C8 | C11 | H11A | 109.4° | 109.5° |
| C10 | C9 | H9 | 119.5° | 120.0° |
| C9 | C10 | H10 | 120.3° | 120.1° |
| C12 | C11 | H11 | 109.5° | 109.4° |
| C12 | C11 | H11A | 109.4° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| C13 | C15 | C14 | 104.8° | 107.8° |
| C13 | C15 | H15 | 127.6° | 126.0° |
| C15 | C14 | C16 | 133.8° | 125.8° |
| C14 | C15 | H15 | 127.6° | 126.1° |
| C14 | C16 | C18 | 119.6° | 117.5° |
| C14 | C16 | C17 | 121.2° | 117.5° |
| C14 | C16 | H16 | 89.6° | 115.5° |
| C18 | C16 | C17 | 59.3° | 60.0° |
| C18 | C16 | H16 | 136.0° | 117.5° |
| C16 | C18 | C17 | 60.3° | 60.0° |
| C16 | C18 | H18 | 130.7° | 117.4° |
| C16 | C18 | H18A | 130.7° | 117.5° |
| C17 | C16 | H16 | 134.6° | 117.5° |
| C16 | C17 | C18 | 60.4° | 60.0° |
| C16 | C17 | H17 | 130.7° | 117.5° |
| C16 | C17 | H17A | 130.7° | 117.5° |
| C18 | C17 | H17 | 130.7° | 117.5° |
| C18 | C17 | H17A | 130.7° | 117.5° |
| C17 | C18 | H18 | 130.7° | 117.5° |
| C17 | C18 | H18A | 130.7° | 117.5° |
| H17 | C17 | H17A | 82.1° | 115.5° |
| H18 | C18 | H18A | 82.0° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C12 | N1 | C13 | 4.7° | 0.0° |
| O | C12 | N1 | C11 | 179.8° | 180.0° |
| O | C12 | N1 | HN1 | 175.3° | 180.0° |
| O | C12 | C11 | C8 | 81.8° | 0.0° |
| O | C12 | C11 | H11 | 38.2° | 120.0° |
| O | C12 | C11 | H11A | 158.2° | 120.0° |
| S | C1 | C2 | H1 | 180.0° | 179.9° |
| S | C1 | C2 | C3 | 0.3° | 0.0° |
| S | C1 | C2 | H2 | 179.7° | 179.9° |
| C1 | S | C4 | C3 | 0.6° | 0.0° |
| C1 | S | C4 | C5 | 179.7° | 180.0° |
| C4 | S | C1 | C2 | 0.5° | 0.0° |
| C4 | S | C1 | H1 | 179.5° | 179.9° |
| S | C4 | C3 | C2 | 0.5° | 0.0° |
| S | C4 | C3 | C5 | 179.7° | 180.0° |
| S | C4 | C3 | H3 | 179.5° | 180.0° |
| S | C4 | C5 | C10 | 161.4° | 179.7° |
| S | C4 | C5 | C6 | 20.4° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| H1 | C1 | C2 | C3 | 179.7° | 179.9° |
| H1 | C1 | C2 | H2 | 0.3° | 0.0° |
| C13 | N1 | C12 | HN1 | 180.0° | 180.0° |
| N1 | C13 | N2 | C15 | 171.3° | 180.0° |
| N1 | C13 | N2 | N3 | 171.1° | 180.0° |
| C13 | N1 | C12 | C11 | 175.5° | 180.0° |
| N1 | C13 | C15 | C14 | 170.4° | 180.0° |
| N1 | C13 | C15 | H15 | 9.6° | 0.0° |
| N1 | C13 | N2 | HN2 | 8.9° | 0.2° |
| C12 | N1 | C13 | N2 | 169.1° | 180.0° |
| N1 | C12 | C11 | C8 | 98.0° | 180.0° |
| N1 | C12 | C11 | H11 | 142.0° | 59.9° |
| N1 | C12 | C11 | H11A | 22.0° | 60.0° |
| C12 | N1 | C13 | C15 | 0.5° | 0.0° |
| HN1 | N1 | C13 | N2 | 10.9° | 0.0° |
| HN1 | N1 | C12 | C11 | 4.5° | 0.0° |
| HN1 | N1 | C13 | C15 | 179.5° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 179.8° | 179.9° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C13 | N2 | N3 | HN2 | 180.0° | 179.7° |
| C13 | N2 | N3 | C14 | 0.3° | 0.0° |
| N2 | C13 | C15 | C14 | 0.1° | 0.0° |
| N2 | C13 | C15 | H15 | 180.0° | 180.0° |
| N3 | N2 | C13 | C15 | 0.2° | 0.0° |
| N2 | N3 | C14 | C15 | 0.3° | 0.0° |
| N2 | N3 | C14 | C16 | 179.3° | 180.0° |
| C3 | C4 | C5 | C10 | 19.0° | 0.3° |
| C3 | C4 | C5 | C6 | 159.3° | 180.0° |
| H3 | C3 | C4 | C5 | 0.2° | 0.0° |
| N3 | C14 | C15 | C13 | 0.1° | 0.0° |
| N3 | C14 | C15 | C16 | 178.8° | 179.9° |
| N3 | C14 | C15 | H15 | 179.9° | 180.0° |
| N3 | C14 | C16 | C18 | 148.7° | 95.0° |
| N3 | C14 | C16 | C17 | 141.3° | 163.7° |
| N3 | C14 | C16 | H16 | 3.4° | 50.7° |
| C14 | N3 | N2 | HN2 | 179.7° | 179.7° |
| C4 | C5 | C10 | C6 | 178.3° | 179.8° |
| C4 | C5 | C6 | C7 | 177.5° | 180.0° |
| C4 | C5 | C6 | H6 | 2.5° | 0.0° |
| C4 | C5 | C10 | C9 | 177.0° | 179.8° |
| C4 | C5 | C10 | H10 | 3.0° | 0.0° |
| C10 | C5 | C6 | C7 | 0.8° | 0.2° |
| C10 | C5 | C6 | H6 | 179.2° | 179.8° |
| C5 | C10 | C9 | C8 | 0.3° | 0.5° |
| C5 | C10 | C9 | H10 | 180.0° | 179.8° |
| C5 | C10 | C9 | H9 | 179.7° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C5 | C6 | C7 | H7 | 179.4° | 180.0° |
| C6 | C5 | C10 | C9 | 1.3° | 0.5° |
| C6 | C5 | C10 | H10 | 178.7° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.6° | 0.0° |
| C6 | C7 | C8 | C11 | 176.5° | 179.9° |
| H6 | C6 | C7 | C8 | 179.4° | 180.0° |
| H6 | C6 | C7 | H7 | 0.6° | 0.0° |
| C7 | C8 | C9 | C11 | 178.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.1° | 0.3° |
| C7 | C8 | C9 | H9 | 178.8° | 180.0° |
| C7 | C8 | C11 | C12 | 87.4° | 90.0° |
| C7 | C8 | C11 | H11 | 32.6° | 150.0° |
| C7 | C8 | C11 | H11A | 152.6° | 30.0° |
| H7 | C7 | C8 | C9 | 178.4° | 180.0° |
| H7 | C7 | C8 | C11 | 3.5° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | H10 | 179.7° | 179.7° |
| C9 | C8 | C11 | C12 | 94.5° | 90.1° |
| C9 | C8 | C11 | H11 | 145.5° | 29.9° |
| C9 | C8 | C11 | H11A | 25.5° | 149.9° |
| C11 | C8 | C9 | C10 | 176.9° | 179.8° |
| C11 | C8 | C9 | H9 | 3.1° | 0.1° |
| C8 | C11 | C12 | H11 | 120.0° | 120.0° |
| C8 | C11 | C12 | H11A | 120.0° | 120.0° |
| C8 | C11 | H11 | H11A | 119.9° | 120.0° |
| H9 | C9 | C10 | H10 | 0.3° | 0.0° |
| C12 | C11 | H11 | H11A | 120.0° | 120.0° |
| C13 | C15 | C14 | H15 | 180.0° | 180.0° |
| C13 | C15 | C14 | C16 | 178.9° | 180.0° |
| C15 | C13 | N2 | HN2 | 179.8° | 179.7° |
| C15 | C14 | C16 | C18 | 32.6° | 84.9° |
| C15 | C14 | C16 | C17 | 37.4° | 16.3° |
| C15 | C14 | C16 | H16 | 178.0° | 129.4° |
| C16 | C14 | C15 | H15 | 1.0° | 0.0° |
| C14 | C16 | C18 | C17 | 110.8° | 107.5° |
| C14 | C16 | C18 | H16 | 125.1° | 145.0° |
| C14 | C16 | C17 | H16 | 125.7° | 145.0° |
| C14 | C16 | C17 | H17 | 11.8° | 0.0° |
| C14 | C16 | C17 | H17A | 131.9° | 145.0° |
| C14 | C16 | C18 | H18 | 129.1° | 145.1° |
| C14 | C16 | C18 | H18A | 9.2° | 0.1° |
| C18 | C16 | C17 | H16 | 126.1° | 107.5° |
| C16 | C18 | C17 | H18 | 120.0° | 107.4° |
| C16 | C18 | C17 | H18A | 120.0° | 107.4° |
| C18 | C16 | C17 | H17 | 120.0° | 107.5° |
| C18 | C16 | C17 | H17A | 120.0° | 107.5° |
| C16 | C18 | H18 | H18A | 138.5° | 145.6° |
| C16 | C17 | H17 | H17A | 138.5° | 145.7° |
| H16 | C16 | C17 | H17 | 113.9° | 145.0° |
| H16 | C16 | C17 | H17A | 6.1° | 0.0° |
| H16 | C16 | C18 | H18 | 4.0° | 0.1° |
| H16 | C16 | C18 | H18A | 115.9° | 144.9° |
| C18 | C17 | H17 | H17A | 138.4° | 145.7° |
| C17 | C18 | H18 | H18A | 138.5° | 145.8° |
| H17 | C17 | C18 | H18 | 119.9° | 145.1° |
| H17 | C17 | C18 | H18A | 0.1° | 0.1° |
| H17A | C17 | C18 | H18 | 0.0° | 0.1° |
| H17A | C17 | C18 | H18A | 120.0° | 145.0° |
