EPR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C13 | sing | 1.46Å | 1.47Å | |
| C1 | C9 | sing | 1.41Å | 1.51Å | |
| O1 | C14 | doub | 1.21Å | 1.24Å | |
| S1 | C10 | sing | 1.77Å | 1.73Å | |
| S1 | C12 | sing | 1.77Å | 1.75Å | |
| C9 | C10 | doub | 1.36Å | 1.49Å | |
| C10 | C11 | sing | 1.47Å | 1.49Å | |
| C11 | N | sing | 1.32Å | 1.35Å | |
| C11 | O | doub | 1.22Å | 1.27Å | |
| C12 | N | sing | 1.34Å | 1.35Å | |
| C12 | S | doub | 1.71Å | 1.78Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | O2 | sing | 1.34Å | 1.25Å | |
| C1 | C8 | doub | 1.35Å | 1.54Å | |
| C1 | C91 | sing | 1.51Å | 1.54Å | |
| C8 | C16 | sing | 1.47Å | 1.54Å | |
| C16 | C17 | doub | 1.40Å | 1.54Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.54Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.54Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.54Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.54Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 1.54Å | Aromatic |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C91 | H6 | sing | 1.09Å | 1.10Å | |
| C91 | H7 | sing | 1.09Å | 1.10Å | |
| C91 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H91 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H131 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N | C11 | 127.1° | 120.2° |
| C13 | N | C12 | 124.2° | 120.3° |
| N | C13 | C14 | 108.6° | 109.5° |
| N | C13 | H13 | 109.7° | 109.4° |
| N | C13 | H13A | 109.7° | 109.5° |
| C1 | C9 | C10 | 126.4° | 120.1° |
| C9 | C1 | C8 | 109.5° | 120.0° |
| C9 | C1 | C91 | 109.5° | 120.0° |
| C1 | C9 | H9 | 116.8° | 120.0° |
| O1 | C14 | C13 | 115.8° | 120.0° |
| O1 | C14 | O2 | 120.9° | 120.0° |
| C10 | S1 | C12 | 91.1° | 94.5° |
| S1 | C10 | C9 | 120.7° | 128.0° |
| S1 | C10 | C11 | 105.8° | 104.1° |
| S1 | C12 | N | 116.2° | 106.9° |
| S1 | C12 | S | 123.1° | 126.5° |
| C9 | C10 | C11 | 133.4° | 127.9° |
| C10 | C9 | H9 | 116.8° | 120.0° |
| C10 | C11 | N | 118.1° | 115.0° |
| C10 | C11 | O | 122.4° | 122.5° |
| N | C11 | O | 119.4° | 122.5° |
| C11 | N | C12 | 108.7° | 119.5° |
| N | C12 | S | 120.7° | 126.6° |
| C13 | C14 | O2 | 123.3° | 120.0° |
| C14 | C13 | H13 | 109.7° | 109.5° |
| C14 | C13 | H13A | 109.7° | 109.5° |
| C14 | O2 | HO2 | 109.5° | 117.0° |
| C8 | C1 | C91 | 109.5° | 120.0° |
| C1 | C8 | C16 | 109.5° | 120.0° |
| C1 | C8 | H5 | 125.3° | 120.0° |
| C1 | C91 | H6 | 109.5° | 109.5° |
| C1 | C91 | H7 | 109.5° | 109.5° |
| C1 | C91 | H8 | 109.5° | 109.5° |
| C8 | C16 | C17 | 90.0° | 120.1° |
| C8 | C16 | C15 | 135.0° | 120.2° |
| C16 | C8 | H5 | 125.2° | 120.0° |
| C17 | C16 | C15 | 120.0° | 119.6° |
| C16 | C17 | C18 | 120.0° | 119.8° |
| C16 | C17 | H91 | 120.0° | 120.1° |
| C16 | C15 | C20 | 120.0° | 119.8° |
| C16 | C15 | H131 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.2° |
| C18 | C17 | H91 | 120.0° | 120.1° |
| C17 | C18 | H10 | 120.0° | 119.9° |
| C18 | C19 | C20 | 120.0° | 120.3° |
| C19 | C18 | H10 | 120.0° | 119.9° |
| C18 | C19 | H11 | 120.0° | 119.8° |
| C19 | C20 | C15 | 120.0° | 120.2° |
| C20 | C19 | H11 | 120.0° | 119.8° |
| C19 | C20 | H12 | 120.0° | 119.9° |
| C15 | C20 | H12 | 120.0° | 119.9° |
| C20 | C15 | H131 | 120.0° | 120.1° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H6 | C91 | H7 | 109.5° | 109.5° |
| H6 | C91 | H8 | 109.4° | 109.5° |
| H7 | C91 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C13 | C14 | O1 | 21.1° | 0.1° |
| C13 | N | C12 | S1 | 179.3° | 180.0° |
| C13 | N | C11 | C10 | 178.9° | 180.0° |
| C13 | N | C11 | C12 | 178.9° | 179.8° |
| C13 | N | C11 | O | 1.3° | 0.0° |
| C13 | N | C12 | S | 0.8° | 0.1° |
| N | C13 | C14 | H13 | 119.9° | 120.0° |
| N | C13 | C14 | H13A | 119.9° | 120.0° |
| N | C13 | C14 | O2 | 158.7° | 180.0° |
| N | C13 | H13 | H13A | 120.4° | 120.0° |
| C1 | C9 | C10 | S1 | 99.8° | 173.5° |
| C1 | C9 | C10 | H9 | 180.0° | 179.9° |
| C1 | C9 | C10 | C11 | 84.3° | 6.5° |
| C9 | C1 | C8 | C91 | 120.0° | 179.9° |
| C9 | C1 | C8 | C16 | 178.2° | 173.4° |
| C9 | C1 | C8 | H5 | 1.8° | 6.7° |
| C9 | C1 | C91 | H6 | 180.0° | 92.4° |
| C9 | C1 | C91 | H7 | 60.0° | 147.6° |
| C9 | C1 | C91 | H8 | 60.0° | 27.7° |
| O1 | C14 | C13 | O2 | 179.9° | 179.9° |
| O1 | C14 | O2 | HO2 | 0.0° | 0.0° |
| O1 | C14 | C13 | H13 | 98.7° | 120.0° |
| O1 | C14 | C13 | H13A | 141.0° | 120.0° |
| S1 | C10 | C9 | C11 | 175.9° | 180.0° |
| S1 | C10 | C11 | N | 0.3° | 0.1° |
| S1 | C10 | C11 | O | 179.4° | 179.9° |
| C10 | S1 | C12 | N | 0.5° | 0.1° |
| C10 | S1 | C12 | S | 179.6° | 180.0° |
| S1 | C10 | C9 | H9 | 80.2° | 6.5° |
| C12 | S1 | C10 | C9 | 177.3° | 180.0° |
| C12 | S1 | C10 | C11 | 0.4° | 0.0° |
| S1 | C12 | N | C11 | 0.4° | 0.2° |
| S1 | C12 | N | S | 179.9° | 179.9° |
| C9 | C10 | C11 | N | 176.7° | 179.9° |
| C9 | C10 | C11 | O | 3.1° | 0.1° |
| C10 | C9 | C1 | C8 | 178.0° | 56.3° |
| C10 | C9 | C1 | C91 | 58.0° | 123.5° |
| C10 | C11 | N | O | 179.7° | 179.9° |
| C10 | C11 | N | C12 | 0.0° | 0.2° |
| C11 | C10 | C9 | H9 | 95.7° | 173.5° |
| C11 | N | C12 | S | 179.7° | 179.9° |
| C11 | N | C13 | C14 | 109.8° | 90.0° |
| C11 | N | C13 | H13 | 10.0° | 150.0° |
| C11 | N | C13 | H13A | 130.3° | 30.0° |
| O | C11 | N | C12 | 179.8° | 179.8° |
| C12 | N | C13 | C14 | 71.4° | 90.2° |
| C12 | N | C13 | H13 | 168.7° | 29.8° |
| C12 | N | C13 | H13A | 48.4° | 149.8° |
| C13 | C14 | O2 | HO2 | 179.8° | 180.0° |
| C14 | C13 | H13 | H13A | 120.4° | 120.0° |
| O2 | C14 | C13 | H13 | 81.4° | 60.0° |
| O2 | C14 | C13 | H13A | 38.9° | 60.0° |
| C1 | C8 | C16 | H5 | 180.0° | 179.9° |
| C1 | C8 | C16 | C17 | 150.0° | 34.0° |
| C1 | C8 | C16 | C15 | 15.0° | 146.3° |
| C8 | C1 | C9 | H9 | 2.0° | 123.7° |
| C8 | C1 | C91 | H6 | 60.0° | 87.5° |
| C8 | C1 | C91 | H7 | 60.0° | 32.6° |
| C8 | C1 | C91 | H8 | 180.0° | 152.5° |
| C91 | C1 | C8 | C16 | 61.8° | 6.5° |
| C91 | C1 | C9 | H9 | 122.0° | 56.4° |
| C91 | C1 | C8 | H5 | 118.2° | 173.4° |
| C1 | C91 | H6 | H7 | 120.0° | 120.1° |
| C1 | C91 | H6 | H8 | 120.0° | 120.0° |
| C1 | C91 | H7 | H8 | 120.0° | 119.9° |
| C8 | C16 | C17 | C15 | 144.7° | 179.7° |
| C8 | C16 | C17 | C18 | 144.7° | 180.0° |
| C8 | C16 | C15 | C20 | 125.3° | 179.7° |
| C8 | C16 | C17 | H91 | 35.3° | 0.0° |
| C8 | C16 | C15 | H131 | 54.7° | 0.0° |
| C16 | C17 | C18 | H91 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C17 | C16 | C15 | C20 | 0.0° | 0.6° |
| C17 | C16 | C8 | H5 | 30.0° | 146.1° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C17 | C16 | C15 | H131 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C16 | C15 | C20 | C19 | 0.0° | 0.6° |
| C16 | C15 | C20 | H131 | 180.0° | 179.7° |
| C15 | C16 | C8 | H5 | 165.0° | 33.6° |
| C15 | C16 | C17 | H91 | 180.0° | 179.8° |
| C16 | C15 | C20 | H12 | 180.0° | 179.7° |
| C17 | C18 | C19 | H10 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C17 | C18 | C19 | H11 | 180.0° | 180.0° |
| C18 | C19 | C20 | H11 | 180.0° | 180.0° |
| C18 | C19 | C20 | C15 | 0.0° | 0.3° |
| C19 | C18 | C17 | H91 | 180.0° | 180.0° |
| C18 | C19 | C20 | H12 | 180.0° | 179.9° |
| C19 | C20 | C15 | H12 | 180.0° | 179.7° |
| C20 | C19 | C18 | H10 | 180.0° | 180.0° |
| C19 | C20 | C15 | H131 | 180.0° | 179.7° |
| C15 | C20 | C19 | H11 | 180.0° | 179.7° |
| H6 | C91 | H7 | H8 | 120.0° | 120.0° |
| H91 | C17 | C18 | H10 | 0.0° | 0.0° |
| H10 | C18 | C19 | H11 | 0.0° | 0.0° |
| H11 | C19 | C20 | H12 | 0.0° | 0.0° |
| H12 | C20 | C15 | H131 | 0.0° | 0.0° |
