18K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | S | sing | 1.76Å | 1.75Å | Aromatic |
| S | C3 | sing | 1.71Å | 1.74Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | N1 | sing | 1.31Å | 1.38Å | Aromatic |
| N1 | C3 | doub | 1.30Å | 1.31Å | Aromatic |
| C2 | C4 | doub | 1.35Å | 1.41Å | Aromatic |
| C3 | N2 | sing | 1.38Å | 1.34Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C7 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.47Å | |
| C8 | N4 | sing | 1.39Å | 1.36Å | |
| N4 | C9 | sing | 1.40Å | 1.41Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | N5 | sing | 1.40Å | 1.48Å | |
| C13 | N5 | sing | 1.46Å | 1.49Å | |
| N5 | C14 | sing | 1.47Å | 1.49Å | |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | S | C3 | 88.9° | 90.4° |
| S | C4 | C2 | 109.9° | 107.9° |
| S | C4 | C5 | 116.3° | 126.0° |
| S | C3 | N1 | 115.1° | 110.3° |
| S | C3 | N2 | 120.8° | 124.9° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | N1 | 118.8° | 122.8° |
| C1 | C2 | C4 | 127.4° | 122.9° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.4° | 109.5° |
| C2 | N1 | C3 | 112.2° | 117.1° |
| N1 | C2 | C4 | 113.8° | 114.3° |
| N1 | C3 | N2 | 124.0° | 124.8° |
| C2 | C4 | C5 | 133.8° | 126.0° |
| C3 | N2 | HN2 | 109.5° | 120.0° |
| C3 | N2 | HN2A | 109.5° | 120.1° |
| HN2 | N2 | HN2A | 109.5° | 120.0° |
| C7 | N3 | C8 | 115.7° | 121.0° |
| N3 | C7 | C6 | 124.5° | 119.4° |
| N3 | C7 | H7 | 117.7° | 120.3° |
| N3 | C8 | N4 | 115.5° | 119.1° |
| N3 | C8 | N6 | 125.0° | 121.7° |
| C4 | C5 | C6 | 124.1° | 120.5° |
| C4 | C5 | N6 | 113.2° | 120.5° |
| C8 | N4 | C9 | 134.7° | 120.0° |
| C8 | N4 | HN4 | 112.7° | 120.1° |
| N4 | C8 | N6 | 119.5° | 119.1° |
| C9 | N4 | HN4 | 112.7° | 120.0° |
| N4 | C9 | C10 | 119.0° | 120.0° |
| N4 | C9 | C16 | 121.3° | 120.0° |
| C6 | C5 | N6 | 122.7° | 118.9° |
| C5 | C6 | C7 | 114.9° | 118.4° |
| C5 | C6 | H6 | 122.6° | 120.8° |
| C5 | N6 | C8 | 117.2° | 120.5° |
| C12 | N5 | C13 | 112.4° | 120.0° |
| C12 | N5 | C14 | 113.7° | 120.0° |
| N5 | C12 | C11 | 119.2° | 120.1° |
| N5 | C12 | C15 | 120.1° | 120.0° |
| C13 | N5 | C14 | 111.3° | 120.0° |
| N5 | C13 | H13 | 109.5° | 109.5° |
| N5 | C13 | H13A | 109.5° | 109.5° |
| N5 | C13 | H13B | 109.5° | 109.5° |
| N5 | C14 | H14 | 109.5° | 109.5° |
| N5 | C14 | H14A | 109.5° | 109.4° |
| N5 | C14 | H14B | 109.5° | 109.5° |
| C7 | C6 | H6 | 122.6° | 120.8° |
| C6 | C7 | H7 | 117.8° | 120.3° |
| C10 | C9 | C16 | 119.7° | 120.0° |
| C9 | C10 | C11 | 120.4° | 119.9° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| C9 | C16 | C15 | 120.5° | 120.0° |
| C9 | C16 | H16 | 119.7° | 120.0° |
| C11 | C10 | H10 | 119.8° | 120.0° |
| C10 | C11 | C12 | 119.4° | 120.1° |
| C10 | C11 | H11 | 120.3° | 119.9° |
| C12 | C11 | H11 | 120.3° | 120.0° |
| C11 | C12 | C15 | 120.6° | 119.9° |
| C12 | C15 | C16 | 119.3° | 120.0° |
| C12 | C15 | H15 | 120.3° | 120.0° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.4° |
| H13A | C13 | H13B | 109.4° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.4° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| C16 | C15 | H15 | 120.4° | 120.0° |
| C15 | C16 | H16 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C4 | C2 | C1 | 179.9° | 180.0° |
| S | C4 | C2 | N1 | 0.5° | 0.0° |
| C4 | S | C3 | N1 | 1.2° | 0.0° |
| S | C4 | C2 | C5 | 179.5° | 179.9° |
| C4 | S | C3 | N2 | 175.7° | 180.0° |
| S | C4 | C5 | C6 | 174.7° | 0.1° |
| S | C4 | C5 | N6 | 5.9° | 180.0° |
| S | C3 | N1 | C2 | 1.1° | 0.0° |
| S | C3 | N1 | N2 | 176.8° | 180.0° |
| C3 | S | C4 | C2 | 0.9° | 0.0° |
| S | C3 | N2 | HN2 | 0.0° | 0.0° |
| S | C3 | N2 | HN2A | 120.0° | 180.0° |
| C3 | S | C4 | C5 | 179.5° | 179.9° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | N1 | C4 | 179.6° | 180.0° |
| C1 | C2 | N1 | C3 | 179.3° | 180.0° |
| C1 | C2 | C4 | C5 | 0.4° | 0.1° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | N1 | 0.0° | 90.0° |
| H1 | C1 | C2 | C4 | 179.6° | 90.0° |
| H1A | C1 | C2 | N1 | 120.0° | 150.0° |
| H1A | C1 | C2 | C4 | 60.4° | 30.0° |
| H1B | C1 | C2 | N1 | 120.0° | 30.0° |
| H1B | C1 | C2 | C4 | 59.6° | 150.1° |
| C2 | N1 | C3 | N2 | 175.7° | 180.0° |
| N1 | C2 | C4 | C5 | 180.0° | 179.9° |
| C3 | N1 | C2 | C4 | 0.4° | 0.0° |
| N1 | C3 | N2 | HN2 | 176.6° | 180.0° |
| N1 | C3 | N2 | HN2A | 63.4° | 0.0° |
| C2 | C4 | C5 | C6 | 4.7° | 180.0° |
| C2 | C4 | C5 | N6 | 174.6° | 0.1° |
| C3 | N2 | HN2 | HN2A | 120.0° | 180.0° |
| C7 | N3 | C8 | N4 | 179.5° | 180.0° |
| N3 | C7 | C6 | C5 | 0.4° | 0.0° |
| N3 | C7 | C6 | H7 | 180.0° | 180.0° |
| N3 | C7 | C6 | H6 | 179.6° | 179.9° |
| C7 | N3 | C8 | N6 | 0.5° | 0.0° |
| N3 | C8 | N4 | N6 | 179.1° | 180.0° |
| N3 | C8 | N4 | C9 | 176.7° | 5.5° |
| N3 | C8 | N4 | HN4 | 3.2° | 174.5° |
| N3 | C8 | N6 | C5 | 1.3° | 0.0° |
| C8 | N3 | C7 | C6 | 0.4° | 0.0° |
| C8 | N3 | C7 | H7 | 179.6° | 180.0° |
| C4 | C5 | C6 | N6 | 179.3° | 179.9° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 0.2° | 0.1° |
| C4 | C5 | N6 | C8 | 179.4° | 180.0° |
| C8 | N4 | C9 | HN4 | 180.0° | 180.0° |
| N4 | C8 | N6 | C5 | 179.7° | 180.0° |
| C8 | N4 | C9 | C10 | 166.2° | 141.1° |
| C8 | N4 | C9 | C16 | 11.6° | 39.2° |
| C9 | N4 | C8 | N6 | 4.1° | 174.5° |
| N4 | C9 | C10 | C16 | 177.9° | 179.7° |
| N4 | C9 | C10 | C11 | 178.0° | 180.0° |
| N4 | C9 | C10 | H10 | 2.0° | 0.0° |
| N4 | C9 | C16 | C15 | 178.4° | 179.8° |
| N4 | C9 | C16 | H16 | 1.6° | 0.1° |
| HN4 | N4 | C8 | N6 | 175.9° | 5.5° |
| HN4 | N4 | C9 | C10 | 13.8° | 38.9° |
| HN4 | N4 | C9 | C16 | 168.4° | 140.8° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C6 | C5 | N6 | C8 | 1.2° | 0.1° |
| C5 | C6 | C7 | H7 | 179.6° | 180.0° |
| N6 | C5 | C6 | C7 | 0.5° | 0.1° |
| N6 | C5 | C6 | H6 | 179.5° | 180.0° |
| C12 | N5 | C13 | C14 | 128.9° | 179.9° |
| N5 | C12 | C11 | C10 | 174.8° | 179.9° |
| N5 | C12 | C11 | C15 | 176.4° | 179.9° |
| N5 | C12 | C11 | H11 | 5.2° | 0.0° |
| C12 | N5 | C13 | H13 | 180.0° | 180.0° |
| C12 | N5 | C13 | H13A | 60.0° | 59.9° |
| C12 | N5 | C13 | H13B | 60.0° | 60.1° |
| C12 | N5 | C14 | H14 | 180.0° | 90.0° |
| C12 | N5 | C14 | H14A | 60.0° | 150.0° |
| C12 | N5 | C14 | H14B | 60.0° | 30.1° |
| N5 | C12 | C15 | C16 | 175.2° | 179.8° |
| N5 | C12 | C15 | H15 | 4.8° | 0.0° |
| C13 | N5 | C12 | C11 | 74.0° | 180.0° |
| C13 | N5 | C12 | C15 | 102.4° | 0.1° |
| N5 | C13 | H13 | H13A | 120.0° | 120.1° |
| N5 | C13 | H13 | H13B | 120.0° | 120.0° |
| N5 | C13 | H13A | H13B | 120.0° | 120.0° |
| C13 | N5 | C14 | H14 | 51.8° | 89.9° |
| C13 | N5 | C14 | H14A | 68.2° | 30.0° |
| C13 | N5 | C14 | H14B | 171.8° | 150.0° |
| C14 | N5 | C12 | C11 | 158.3° | 0.1° |
| C14 | N5 | C12 | C15 | 25.3° | 180.0° |
| C14 | N5 | C13 | H13 | 51.1° | 0.0° |
| C14 | N5 | C13 | H13A | 171.1° | 120.0° |
| C14 | N5 | C13 | H13B | 68.9° | 120.0° |
| N5 | C14 | H14 | H14A | 120.0° | 119.9° |
| N5 | C14 | H14 | H14B | 120.0° | 120.0° |
| N5 | C14 | H14A | H14B | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 0.4° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.0° | 0.0° |
| C9 | C10 | C11 | H11 | 179.0° | 180.0° |
| C10 | C9 | C16 | C15 | 0.6° | 0.5° |
| C10 | C9 | C16 | H16 | 179.4° | 179.8° |
| C16 | C9 | C10 | C11 | 0.1° | 0.3° |
| C16 | C9 | C10 | H10 | 179.9° | 179.7° |
| C9 | C16 | C15 | C12 | 0.1° | 0.5° |
| C9 | C16 | C15 | H16 | 180.0° | 179.7° |
| C9 | C16 | C15 | H15 | 179.9° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C15 | 1.6° | 0.0° |
| H10 | C10 | C11 | C12 | 179.0° | 180.0° |
| H10 | C10 | C11 | H11 | 1.0° | 0.0° |
| C11 | C12 | C15 | C16 | 1.2° | 0.3° |
| C11 | C12 | C15 | H15 | 178.8° | 180.0° |
| H11 | C11 | C12 | C15 | 178.3° | 179.9° |
| C12 | C15 | C16 | H15 | 180.0° | 179.8° |
| C12 | C15 | C16 | H16 | 179.9° | 179.8° |
| H13 | C13 | H13A | H13B | 120.0° | 119.9° |
| H14 | C14 | H14A | H14B | 120.0° | 120.1° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
