19K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C2 | sing | 1.71Å | 1.74Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N1 | C2 | doub | 1.29Å | 1.30Å | Aromatic |
| O1 | N5 | doub | 1.22Å | 1.22Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| N2 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | N1 | sing | 1.31Å | 1.39Å | Aromatic |
| C3 | C5 | doub | 1.35Å | 1.41Å | Aromatic |
| N3 | C10 | sing | 1.40Å | 1.41Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | C3 | sing | 1.51Å | 1.49Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| N4 | C14 | sing | 1.47Å | 1.49Å | |
| N4 | C15 | sing | 1.47Å | 1.49Å | |
| C5 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.47Å | |
| C6 | N6 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | N3 | sing | 1.38Å | 1.36Å | |
| C9 | N6 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | N4 | sing | 1.40Å | 1.49Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | N5 | sing | 1.48Å | 1.47Å | |
| C16 | C13 | doub | 1.39Å | 1.47Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N5 | O2 | sing | 1.22Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C2 | N1 | 114.5° | 110.4° |
| S | C2 | C1 | 121.9° | 124.8° |
| C2 | S | C5 | 90.1° | 90.3° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.4° |
| H1 | C1 | C2 | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | C2 | 109.5° | 109.5° |
| H1B | C1 | C2 | 109.5° | 109.5° |
| N1 | C2 | C1 | 123.6° | 124.8° |
| C2 | N1 | C3 | 112.4° | 117.3° |
| O1 | N5 | C16 | 118.3° | 120.0° |
| O1 | N5 | O2 | 128.6° | 119.9° |
| C9 | N2 | C8 | 115.6° | 121.0° |
| N2 | C9 | N3 | 117.1° | 119.1° |
| N2 | C9 | N6 | 125.2° | 121.7° |
| N1 | C3 | C5 | 114.3° | 114.2° |
| N1 | C3 | C4 | 118.3° | 122.9° |
| C5 | C3 | C4 | 127.2° | 122.9° |
| C3 | C5 | S | 108.7° | 107.8° |
| C3 | C5 | C6 | 134.7° | 126.1° |
| C10 | N3 | HN3 | 113.2° | 119.9° |
| C10 | N3 | C9 | 133.6° | 120.1° |
| N3 | C10 | C17 | 119.6° | 120.0° |
| N3 | C10 | C11 | 120.8° | 120.0° |
| HN3 | N3 | C9 | 113.2° | 120.0° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H4A | 109.5° | 109.5° |
| C3 | C4 | H4B | 109.5° | 109.5° |
| H4 | C4 | H4A | 109.5° | 109.4° |
| H4 | C4 | H4B | 109.5° | 109.4° |
| H4A | C4 | H4B | 109.5° | 109.5° |
| C14 | N4 | C15 | 112.2° | 111.1° |
| C14 | N4 | C13 | 113.3° | 111.0° |
| N4 | C14 | H14 | 109.5° | 109.4° |
| N4 | C14 | H14A | 109.5° | 109.5° |
| N4 | C14 | H14B | 109.5° | 109.5° |
| C15 | N4 | C13 | 113.5° | 111.0° |
| N4 | C15 | H15 | 109.5° | 109.5° |
| N4 | C15 | H15A | 109.5° | 109.5° |
| N4 | C15 | H15B | 109.5° | 109.4° |
| S | C5 | C6 | 116.4° | 126.1° |
| C5 | C6 | N6 | 113.3° | 120.5° |
| C5 | C6 | C7 | 124.0° | 120.5° |
| N6 | C6 | C7 | 122.6° | 119.0° |
| C6 | N6 | C9 | 117.2° | 120.6° |
| C6 | C7 | H7 | 122.5° | 120.8° |
| C6 | C7 | C8 | 114.9° | 118.4° |
| H7 | C7 | C8 | 122.5° | 120.8° |
| N2 | C8 | C7 | 124.5° | 119.4° |
| N2 | C8 | H8 | 117.8° | 120.3° |
| C7 | C8 | H8 | 117.8° | 120.3° |
| N3 | C9 | N6 | 117.7° | 119.2° |
| C17 | C10 | C11 | 119.6° | 120.0° |
| C10 | C17 | C16 | 121.4° | 120.0° |
| C10 | C17 | H17 | 119.3° | 120.0° |
| C10 | C11 | C12 | 120.5° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C12 | C11 | H11 | 119.7° | 120.0° |
| C11 | C12 | C13 | 122.1° | 120.0° |
| C11 | C12 | H12 | 119.0° | 120.0° |
| C13 | C12 | H12 | 118.9° | 120.0° |
| C12 | C13 | N4 | 115.5° | 120.0° |
| C12 | C13 | C16 | 117.4° | 120.0° |
| N4 | C13 | C16 | 127.0° | 120.0° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.4° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.4° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| N5 | C16 | C13 | 125.4° | 120.0° |
| N5 | C16 | C17 | 115.7° | 120.0° |
| C16 | N5 | O2 | 110.3° | 120.1° |
| C13 | C16 | C17 | 118.9° | 120.0° |
| C16 | C17 | H17 | 119.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C2 | C1 | H1 | 0.0° | 90.0° |
| S | C2 | C1 | H1A | 120.0° | 150.0° |
| S | C2 | C1 | H1B | 120.0° | 29.9° |
| S | C2 | N1 | C1 | 179.8° | 179.9° |
| S | C2 | N1 | C3 | 0.1° | 0.0° |
| C2 | S | C5 | C3 | 1.6° | 0.0° |
| C2 | S | C5 | C6 | 173.7° | 180.0° |
| H1 | C1 | H1A | H1B | 119.9° | 120.0° |
| H1 | C1 | H1A | C2 | 120.1° | 120.0° |
| H1 | C1 | H1B | C2 | 120.0° | 119.9° |
| H1 | C1 | C2 | N1 | 179.9° | 90.1° |
| H1A | C1 | H1B | C2 | 120.0° | 120.0° |
| H1A | C1 | C2 | N1 | 59.8° | 30.0° |
| H1B | C1 | C2 | N1 | 60.2° | 150.0° |
| C2 | N1 | C3 | C5 | 1.2° | 0.0° |
| C2 | N1 | C3 | C4 | 175.5° | 180.0° |
| N1 | C2 | S | C5 | 1.0° | 0.0° |
| O1 | N5 | C16 | O2 | 162.7° | 180.0° |
| O1 | N5 | C16 | C13 | 159.5° | 180.0° |
| O1 | N5 | C16 | C17 | 17.3° | 0.2° |
| C1 | C2 | N1 | C3 | 179.8° | 179.9° |
| C1 | C2 | S | C5 | 178.9° | 180.0° |
| N2 | C9 | N3 | C10 | 175.2° | 5.5° |
| N2 | C9 | N3 | HN3 | 4.8° | 174.5° |
| N2 | C9 | N6 | C6 | 1.0° | 0.0° |
| C9 | N2 | C8 | C7 | 1.2° | 0.0° |
| C9 | N2 | C8 | H8 | 178.8° | 180.0° |
| N2 | C9 | N3 | N6 | 178.7° | 180.0° |
| N1 | C3 | C5 | C4 | 176.4° | 179.9° |
| N1 | C3 | C4 | H4 | 0.0° | 89.9° |
| N1 | C3 | C4 | H4A | 120.0° | 150.1° |
| N1 | C3 | C4 | H4B | 120.0° | 30.0° |
| N1 | C3 | C5 | S | 1.9° | 0.0° |
| N1 | C3 | C5 | C6 | 172.1° | 180.0° |
| C5 | C3 | C4 | H4 | 176.3° | 90.0° |
| C5 | C3 | C4 | H4A | 63.7° | 30.0° |
| C5 | C3 | C4 | H4B | 56.3° | 150.0° |
| C3 | C5 | S | C6 | 175.3° | 180.0° |
| C3 | C5 | C6 | N6 | 170.5° | 0.0° |
| C3 | C5 | C6 | C7 | 8.3° | 180.0° |
| C10 | N3 | HN3 | C9 | 180.0° | 180.0° |
| C10 | N3 | C9 | N6 | 6.1° | 174.4° |
| N3 | C10 | C17 | C11 | 179.1° | 179.8° |
| N3 | C10 | C11 | C12 | 178.9° | 180.0° |
| N3 | C10 | C11 | H11 | 1.2° | 0.1° |
| N3 | C10 | C17 | C16 | 179.4° | 179.7° |
| N3 | C10 | C17 | H17 | 0.6° | 0.0° |
| HN3 | N3 | C9 | N6 | 173.9° | 5.5° |
| HN3 | N3 | C10 | C17 | 11.7° | 33.6° |
| HN3 | N3 | C10 | C11 | 169.2° | 146.2° |
| C3 | C4 | H4 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4B | 120.0° | 120.0° |
| C3 | C4 | H4A | H4B | 120.0° | 120.1° |
| C4 | C3 | C5 | S | 174.5° | 180.0° |
| C4 | C3 | C5 | C6 | 11.5° | 0.0° |
| H4 | C4 | H4A | H4B | 120.0° | 119.9° |
| C14 | N4 | C15 | C13 | 130.1° | 124.0° |
| C14 | N4 | C13 | C12 | 113.3° | 60.0° |
| N4 | C14 | H14 | H14A | 120.0° | 120.0° |
| N4 | C14 | H14 | H14B | 120.0° | 120.0° |
| N4 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | N4 | C15 | H15 | 180.0° | 63.9° |
| C14 | N4 | C15 | H15A | 60.0° | 176.0° |
| C14 | N4 | C15 | H15B | 60.0° | 56.0° |
| C14 | N4 | C13 | C16 | 69.6° | 120.0° |
| C15 | N4 | C13 | C12 | 117.2° | 64.0° |
| C15 | N4 | C14 | H14 | 180.0° | 60.0° |
| C15 | N4 | C14 | H14A | 60.0° | 180.0° |
| C15 | N4 | C14 | H14B | 60.0° | 60.0° |
| N4 | C15 | H15 | H15A | 120.0° | 120.1° |
| N4 | C15 | H15 | H15B | 120.0° | 119.9° |
| N4 | C15 | H15A | H15B | 120.0° | 120.0° |
| C15 | N4 | C13 | C16 | 59.9° | 116.0° |
| S | C5 | C6 | N6 | 15.9° | 180.0° |
| S | C5 | C6 | C7 | 165.4° | 0.0° |
| C5 | C6 | N6 | C7 | 178.8° | 180.0° |
| C5 | C6 | C7 | H7 | 0.7° | 0.1° |
| C5 | C6 | C7 | C8 | 179.3° | 180.0° |
| C5 | C6 | N6 | C9 | 179.5° | 180.0° |
| N6 | C6 | C7 | H7 | 179.3° | 180.0° |
| N6 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | N6 | C9 | N3 | 179.6° | 180.0° |
| C6 | C7 | H7 | C8 | 180.0° | 180.0° |
| C6 | C7 | C8 | N2 | 0.9° | 0.0° |
| C6 | C7 | C8 | H8 | 179.1° | 180.0° |
| C7 | C6 | N6 | C9 | 0.7° | 0.0° |
| H7 | C7 | C8 | N2 | 179.0° | 179.9° |
| H7 | C7 | C8 | H8 | 0.9° | 0.0° |
| N2 | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | N2 | C9 | N3 | 179.8° | 180.0° |
| C8 | N2 | C9 | N6 | 1.3° | 0.1° |
| C9 | N3 | C10 | C17 | 168.3° | 146.4° |
| C9 | N3 | C10 | C11 | 10.8° | 33.7° |
| C17 | C10 | C11 | C12 | 0.2° | 0.2° |
| C17 | C10 | C11 | H11 | 179.8° | 179.7° |
| C10 | C17 | C16 | N5 | 179.9° | 179.7° |
| C10 | C17 | C16 | C13 | 2.9° | 0.4° |
| C10 | C17 | C16 | H17 | 180.0° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.4° | 0.1° |
| C10 | C11 | C12 | H12 | 179.6° | 180.0° |
| C11 | C10 | C17 | C16 | 1.5° | 0.4° |
| C11 | C10 | C17 | H17 | 178.5° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | N4 | 176.4° | 179.9° |
| C11 | C12 | C13 | C16 | 0.9° | 0.0° |
| H11 | C11 | C12 | C13 | 179.6° | 180.0° |
| H11 | C11 | C12 | H12 | 0.4° | 0.1° |
| C12 | C13 | N4 | C16 | 177.1° | 180.0° |
| C12 | C13 | C16 | N5 | 179.2° | 180.0° |
| C12 | C13 | C16 | C17 | 2.5° | 0.2° |
| H12 | C12 | C13 | N4 | 3.6° | 0.0° |
| H12 | C12 | C13 | C16 | 179.1° | 180.0° |
| C13 | N4 | C14 | H14 | 49.9° | 176.0° |
| C13 | N4 | C14 | H14A | 169.9° | 56.0° |
| C13 | N4 | C14 | H14B | 70.1° | 64.0° |
| C13 | N4 | C15 | H15 | 49.9° | 60.1° |
| C13 | N4 | C15 | H15A | 70.0° | 60.0° |
| C13 | N4 | C15 | H15B | 169.9° | 180.0° |
| N4 | C13 | C16 | N5 | 2.2° | 0.0° |
| N4 | C13 | C16 | C17 | 174.5° | 179.8° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| N5 | C16 | C13 | C17 | 176.7° | 179.8° |
| N5 | C16 | C17 | H17 | 0.1° | 0.0° |
| C13 | C16 | C17 | H17 | 177.2° | 179.8° |
| C13 | C16 | N5 | O2 | 3.2° | 0.0° |
| C17 | C16 | N5 | O2 | 180.0° | 179.8° |
