46K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| S1 | N1 | sing | 1.66Å | 1.67Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| C2 | N1 | sing | 1.35Å | 1.44Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C7 | sing | 1.36Å | 1.37Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| S2 | C14 | sing | 1.71Å | 1.75Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.67Å | |
| C3 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C10 | sing | 1.39Å | 1.41Å | |
| C4 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| N4 | C14 | doub | 1.28Å | 1.29Å | Aromatic |
| O4 | C9 | doub | 1.22Å | 1.23Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.41Å | |
| C6 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.32Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C16 | sing | 1.48Å | 1.46Å | |
| C9 | N3 | sing | 1.34Å | 1.38Å | |
| C9 | C8 | sing | 1.47Å | 1.46Å | |
| C10 | C16 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.41Å | 1.37Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | N4 | sing | 1.35Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | S2 | sing | 1.76Å | 1.73Å | Aromatic |
| C15 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.37Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| HN3 | N3 | sing | 0.97Å | 1.00Å | |
| H1 | C1 | sing | 1.09Å | 1.10Å | |
| H1B | C1 | sing | 1.09Å | 1.10Å | |
| H4 | C4 | sing | 1.08Å | 1.08Å | |
| H5 | C5 | sing | 1.08Å | 1.08Å | |
| H11 | C11 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H1A | C1 | C2 | 109.5° | 109.4° |
| H1A | C1 | H1 | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | N1 | 119.0° | 120.0° |
| C1 | C2 | O1 | 123.0° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.4° |
| HN1 | N1 | S1 | 116.8° | 120.0° |
| HN1 | N1 | C2 | 116.7° | 120.0° |
| N1 | S1 | O3 | 109.9° | 106.4° |
| S1 | N1 | C2 | 126.5° | 120.0° |
| N1 | S1 | O2 | 112.7° | 106.4° |
| N1 | S1 | C3 | 102.4° | 107.2° |
| O3 | S1 | O2 | 117.5° | 123.2° |
| O3 | S1 | C3 | 105.0° | 106.4° |
| N1 | C2 | O1 | 118.0° | 120.0° |
| C7 | N2 | C6 | 126.4° | 120.0° |
| N2 | C7 | C8 | 123.3° | 120.0° |
| N2 | C7 | H7 | 118.4° | 120.0° |
| C7 | N2 | HN2 | 116.8° | 120.0° |
| O2 | S1 | C3 | 107.8° | 106.4° |
| S2 | C14 | N4 | 118.9° | 111.5° |
| S2 | C14 | H14 | 120.6° | 124.2° |
| C14 | S2 | C15 | 86.9° | 90.8° |
| S1 | C3 | C18 | 121.1° | 119.9° |
| S1 | C3 | C4 | 120.3° | 119.9° |
| C18 | C3 | C4 | 118.5° | 120.2° |
| C3 | C18 | C17 | 122.2° | 120.0° |
| C3 | C18 | H18 | 118.9° | 120.0° |
| C10 | N3 | C9 | 109.8° | 111.4° |
| N3 | C10 | C16 | 108.8° | 109.2° |
| N3 | C10 | C11 | 127.0° | 131.8° |
| C10 | N3 | HN3 | 125.1° | 124.4° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C14 | N4 | C13 | 108.8° | 117.9° |
| N4 | C14 | H14 | 120.5° | 124.3° |
| O4 | C9 | N3 | 127.9° | 126.1° |
| O4 | C9 | C8 | 124.0° | 126.0° |
| C4 | C5 | C6 | 120.6° | 120.0° |
| C5 | C4 | H4 | 120.0° | 119.9° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | N2 | 121.4° | 120.1° |
| C5 | C6 | C17 | 119.2° | 119.8° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| N2 | C6 | C17 | 119.3° | 120.1° |
| C6 | N2 | HN2 | 116.8° | 120.0° |
| C6 | C17 | H17 | 120.3° | 120.0° |
| C6 | C17 | C18 | 119.4° | 120.0° |
| C8 | C7 | H7 | 118.4° | 120.0° |
| C7 | C8 | C16 | 128.1° | 127.5° |
| C7 | C8 | C9 | 125.3° | 127.5° |
| C16 | C8 | C9 | 106.6° | 105.0° |
| C8 | C16 | C10 | 106.7° | 106.5° |
| C8 | C16 | C15 | 136.9° | 133.1° |
| N3 | C9 | C8 | 108.1° | 107.9° |
| C9 | N3 | HN3 | 125.1° | 124.3° |
| C16 | C10 | C11 | 124.2° | 119.0° |
| C10 | C16 | C15 | 116.4° | 120.4° |
| C10 | C11 | C12 | 118.7° | 120.9° |
| C10 | C11 | H11 | 120.7° | 119.5° |
| C11 | C12 | C13 | 117.2° | 121.1° |
| C11 | C12 | H12 | 121.4° | 119.5° |
| C12 | C11 | H11 | 120.6° | 119.5° |
| C13 | C12 | H12 | 121.4° | 119.4° |
| C12 | C13 | N4 | 122.6° | 129.7° |
| C12 | C13 | C15 | 124.0° | 118.5° |
| N4 | C13 | C15 | 113.4° | 111.8° |
| S2 | C15 | C13 | 111.9° | 108.0° |
| S2 | C15 | C16 | 128.8° | 132.0° |
| C13 | C15 | C16 | 119.3° | 120.0° |
| H17 | C17 | C18 | 120.3° | 120.0° |
| C17 | C18 | H18 | 118.9° | 120.0° |
| H1 | C1 | H1B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H1A | C1 | C2 | H1 | 120.0° | 120.0° |
| H1A | C1 | C2 | H1B | 120.0° | 120.0° |
| H1A | C1 | C2 | N1 | 179.2° | 0.0° |
| H1A | C1 | C2 | O1 | 0.0° | 179.9° |
| H1A | C1 | H1 | H1B | 120.0° | 120.0° |
| C1 | C2 | N1 | HN1 | 178.5° | 0.0° |
| C1 | C2 | N1 | S1 | 1.6° | 180.0° |
| C1 | C2 | N1 | O1 | 179.3° | 179.9° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| HN1 | N1 | S1 | C2 | 180.0° | 180.0° |
| HN1 | N1 | S1 | O3 | 3.1° | 1.4° |
| HN1 | N1 | C2 | O1 | 0.8° | 180.0° |
| HN1 | N1 | S1 | O2 | 130.1° | 131.5° |
| HN1 | N1 | S1 | C3 | 114.4° | 115.0° |
| N1 | S1 | O3 | O2 | 130.7° | 122.9° |
| N1 | S1 | O3 | C3 | 109.5° | 114.1° |
| S1 | N1 | C2 | O1 | 179.2° | 0.1° |
| N1 | S1 | O2 | C3 | 112.3° | 114.1° |
| N1 | S1 | C3 | C18 | 52.8° | 90.0° |
| N1 | S1 | C3 | C4 | 132.2° | 89.8° |
| O3 | S1 | N1 | C2 | 176.9° | 178.5° |
| O3 | S1 | O2 | C3 | 118.3° | 123.0° |
| O3 | S1 | C3 | C18 | 62.0° | 23.5° |
| O3 | S1 | C3 | C4 | 112.9° | 156.7° |
| C2 | N1 | S1 | O2 | 49.9° | 48.6° |
| C2 | N1 | S1 | C3 | 65.6° | 65.0° |
| N1 | C2 | C1 | H1 | 60.8° | 120.0° |
| N1 | C2 | C1 | H1B | 59.2° | 120.0° |
| O1 | C2 | C1 | H1 | 120.0° | 59.9° |
| O1 | C2 | C1 | H1B | 120.0° | 60.1° |
| C7 | N2 | C6 | C5 | 169.2° | 180.0° |
| C7 | N2 | C6 | HN2 | 180.0° | 179.9° |
| C7 | N2 | C6 | C17 | 15.5° | 0.1° |
| N2 | C7 | C8 | H7 | 180.0° | 180.0° |
| N2 | C7 | C8 | C16 | 177.1° | 180.0° |
| N2 | C7 | C8 | C9 | 6.2° | 0.0° |
| O2 | S1 | C3 | C18 | 171.9° | 156.5° |
| O2 | S1 | C3 | C4 | 13.2° | 23.8° |
| S2 | C14 | N4 | H14 | 180.0° | 179.9° |
| S2 | C14 | N4 | C13 | 1.0° | 0.0° |
| C14 | S2 | C15 | C13 | 0.9° | 0.0° |
| C14 | S2 | C15 | C16 | 179.7° | 180.0° |
| S1 | C3 | C18 | C4 | 175.0° | 179.7° |
| S1 | C3 | C4 | C5 | 174.1° | 180.0° |
| S1 | C3 | C18 | C17 | 173.6° | 179.7° |
| S1 | C3 | C18 | H18 | 6.5° | 0.0° |
| S1 | C3 | C4 | H4 | 5.9° | 0.0° |
| C18 | C3 | C4 | C5 | 1.0° | 0.2° |
| C3 | C18 | C17 | C6 | 2.4° | 0.5° |
| C3 | C18 | C17 | H17 | 177.7° | 179.7° |
| C3 | C18 | C17 | H18 | 180.0° | 179.7° |
| C18 | C3 | C4 | H4 | 179.0° | 179.7° |
| C10 | N3 | C9 | O4 | 178.3° | 180.0° |
| N3 | C10 | C16 | C8 | 0.9° | 0.0° |
| C10 | N3 | C9 | HN3 | 180.0° | 179.9° |
| C10 | N3 | C9 | C8 | 1.4° | 0.0° |
| N3 | C10 | C16 | C11 | 178.0° | 179.9° |
| N3 | C10 | C11 | C12 | 178.5° | 179.9° |
| N3 | C10 | C16 | C15 | 179.9° | 180.0° |
| N3 | C10 | C11 | H11 | 1.5° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.5° | 0.1° |
| C4 | C3 | C18 | C17 | 1.5° | 0.6° |
| C4 | C3 | C18 | H18 | 178.5° | 179.7° |
| C3 | C4 | C5 | H5 | 178.6° | 180.0° |
| C14 | N4 | C13 | C12 | 176.6° | 179.9° |
| N4 | C14 | S2 | C15 | 0.0° | 0.0° |
| C14 | N4 | C13 | C15 | 1.6° | 0.0° |
| O4 | C9 | C8 | C7 | 4.9° | 0.0° |
| O4 | C9 | C8 | C16 | 177.8° | 180.0° |
| O4 | C9 | N3 | C8 | 179.8° | 180.0° |
| O4 | C9 | N3 | HN3 | 1.7° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N2 | 177.6° | 180.0° |
| C4 | C5 | C6 | C17 | 2.3° | 0.1° |
| C5 | C6 | N2 | C17 | 175.2° | 179.9° |
| C5 | C6 | C17 | H17 | 177.3° | 180.0° |
| C5 | C6 | C17 | C18 | 2.7° | 0.2° |
| C6 | C5 | C4 | H4 | 178.5° | 180.0° |
| C5 | C6 | N2 | HN2 | 10.8° | 0.1° |
| C6 | N2 | C7 | C8 | 176.8° | 180.0° |
| C6 | N2 | C7 | H7 | 3.2° | 0.0° |
| N2 | C6 | C17 | H17 | 1.9° | 0.0° |
| N2 | C6 | C17 | C18 | 178.1° | 179.7° |
| N2 | C6 | C5 | H5 | 2.5° | 0.1° |
| C6 | C17 | H17 | C18 | 180.0° | 179.8° |
| C6 | C17 | C18 | H18 | 177.6° | 179.8° |
| C17 | C6 | C5 | H5 | 177.7° | 180.0° |
| C17 | C6 | N2 | HN2 | 164.4° | 180.0° |
| C7 | C8 | C16 | C9 | 177.2° | 180.0° |
| C7 | C8 | C9 | N3 | 175.3° | 180.0° |
| C7 | C8 | C16 | C10 | 175.5° | 180.0° |
| C7 | C8 | C16 | C15 | 3.5° | 0.0° |
| C8 | C7 | N2 | HN2 | 3.2° | 0.1° |
| H7 | C7 | C8 | C16 | 2.9° | 0.0° |
| H7 | C7 | C8 | C9 | 173.8° | 180.0° |
| H7 | C7 | N2 | HN2 | 176.8° | 179.9° |
| C16 | C8 | C9 | N3 | 2.0° | 0.0° |
| C8 | C16 | C10 | C15 | 179.2° | 180.0° |
| C8 | C16 | C10 | C11 | 177.2° | 179.9° |
| C8 | C16 | C15 | S2 | 1.2° | 0.0° |
| C8 | C16 | C15 | C13 | 180.0° | 180.0° |
| C9 | N3 | C10 | C16 | 0.4° | 0.0° |
| C9 | N3 | C10 | C11 | 178.3° | 179.9° |
| C9 | C8 | C16 | C10 | 1.7° | 0.0° |
| C9 | C8 | C16 | C15 | 179.3° | 179.9° |
| C8 | C9 | N3 | HN3 | 178.6° | 180.0° |
| C16 | C10 | C11 | C12 | 3.8° | 0.0° |
| C10 | C16 | C15 | S2 | 177.8° | 180.0° |
| C10 | C16 | C15 | C13 | 1.0° | 0.1° |
| C16 | C10 | N3 | HN3 | 179.6° | 180.0° |
| C16 | C10 | C11 | H11 | 176.2° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 2.2° | 0.1° |
| C10 | C11 | C12 | H12 | 177.8° | 180.0° |
| C11 | C10 | C16 | C15 | 2.1° | 0.1° |
| C11 | C10 | N3 | HN3 | 1.7° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | N4 | 178.8° | 180.0° |
| C11 | C12 | C13 | C15 | 0.8° | 0.1° |
| C12 | C13 | N4 | C15 | 178.2° | 179.9° |
| C12 | C13 | C15 | S2 | 176.5° | 179.9° |
| C12 | C13 | C15 | C16 | 2.5° | 0.1° |
| C13 | C12 | C11 | H11 | 177.8° | 179.9° |
| H12 | C12 | C13 | N4 | 1.2° | 0.1° |
| H12 | C12 | C13 | C15 | 179.2° | 180.0° |
| H12 | C12 | C11 | H11 | 2.2° | 0.0° |
| C13 | N4 | C14 | H14 | 179.1° | 180.0° |
| N4 | C13 | C15 | S2 | 1.6° | 0.0° |
| N4 | C13 | C15 | C16 | 179.4° | 180.0° |
| H14 | C14 | S2 | C15 | 180.0° | 180.0° |
| S2 | C15 | C13 | C16 | 179.0° | 180.0° |
| H17 | C17 | C18 | H18 | 2.4° | 0.0° |
| H4 | C4 | C5 | H5 | 1.4° | 0.1° |
