20K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | S | sing | 1.71Å | 1.74Å | Aromatic |
| S | C5 | sing | 1.76Å | 1.74Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.73Å | |
| 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 | |
| N1 | C2 | doub | 1.29Å | 1.30Å | Aromatic |
| N1 | C3 | sing | 1.31Å | 1.39Å | Aromatic |
| C8 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C3 | C5 | doub | 1.35Å | 1.40Å | Aromatic |
| C9 | N3 | sing | 1.39Å | 1.35Å | |
| C10 | N3 | sing | 1.40Å | 1.41Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C14 | N4 | sing | 1.47Å | 1.49Å | |
| C15 | N4 | sing | 1.47Å | 1.49Å | |
| N4 | C13 | sing | 1.40Å | 1.49Å | |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C6 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| N5 | C9 | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| 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 | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S | C5 | 89.4° | 90.3° |
| S | C2 | C1 | 121.2° | 124.8° |
| S | C2 | N1 | 114.6° | 110.3° |
| S | C5 | C3 | 109.7° | 107.8° |
| S | C5 | C6 | 116.0° | 126.1° |
| CL | C16 | C13 | 120.4° | 120.0° |
| CL | C16 | C17 | 117.6° | 120.1° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.4° | 109.5° |
| C1 | C2 | N1 | 124.3° | 124.8° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| C2 | N1 | C3 | 112.6° | 117.4° |
| N1 | C3 | C4 | 119.1° | 122.9° |
| N1 | C3 | C5 | 113.6° | 114.2° |
| C8 | N2 | C9 | 115.6° | 121.0° |
| N2 | C8 | C7 | 124.2° | 119.4° |
| N2 | C8 | H8 | 117.9° | 120.3° |
| N2 | C9 | N3 | 115.7° | 119.2° |
| N2 | C9 | N5 | 125.6° | 121.7° |
| C4 | C3 | C5 | 127.2° | 122.9° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H4A | 109.5° | 109.5° |
| C3 | C4 | H4B | 109.5° | 109.5° |
| C3 | C5 | C6 | 134.0° | 126.1° |
| C9 | N3 | C10 | 132.2° | 119.9° |
| C9 | N3 | HN3 | 113.9° | 120.0° |
| N3 | C9 | N5 | 118.7° | 119.1° |
| C10 | N3 | HN3 | 113.8° | 120.0° |
| N3 | C10 | C11 | 124.0° | 120.1° |
| N3 | C10 | C17 | 116.8° | 120.0° |
| H4 | C4 | H4A | 109.4° | 109.4° |
| H4 | C4 | H4B | 109.5° | 109.5° |
| H4A | C4 | H4B | 109.5° | 109.4° |
| C14 | N4 | C15 | 111.2° | 111.1° |
| C14 | N4 | C13 | 113.7° | 110.9° |
| N4 | C14 | H14 | 109.5° | 109.5° |
| N4 | C14 | H14A | 109.5° | 109.4° |
| N4 | C14 | H14B | 109.5° | 109.5° |
| C15 | N4 | C13 | 112.4° | 111.0° |
| N4 | C15 | H15 | 109.5° | 109.5° |
| N4 | C15 | H15A | 109.5° | 109.5° |
| N4 | C15 | H15B | 109.4° | 109.5° |
| N4 | C13 | C12 | 119.8° | 120.0° |
| N4 | C13 | C16 | 121.3° | 120.0° |
| C5 | C6 | N5 | 113.6° | 120.5° |
| C5 | C6 | C7 | 123.7° | 120.5° |
| C6 | N5 | C9 | 116.5° | 120.5° |
| N5 | C6 | C7 | 122.7° | 119.0° |
| C6 | C7 | C8 | 115.4° | 118.4° |
| C6 | C7 | H7 | 122.3° | 120.8° |
| C8 | C7 | H7 | 122.3° | 120.8° |
| C7 | C8 | H8 | 117.9° | 120.4° |
| C11 | C10 | C17 | 119.1° | 119.9° |
| C10 | C11 | C12 | 120.6° | 120.1° |
| C10 | C11 | H11 | 119.7° | 119.9° |
| C10 | C17 | C16 | 119.4° | 120.0° |
| C10 | C17 | H17 | 120.3° | 119.9° |
| C12 | C11 | H11 | 119.7° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.0° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | C16 | 118.7° | 120.0° |
| C13 | C16 | C17 | 121.9° | 119.9° |
| H14 | C14 | H14A | 109.4° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.4° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| C16 | C17 | H17 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C2 | C1 | N1 | 178.0° | 180.0° |
| S | C2 | C1 | H1 | 0.0° | 90.0° |
| S | C2 | C1 | H1A | 120.0° | 30.0° |
| S | C2 | C1 | H1B | 120.0° | 150.0° |
| S | C2 | N1 | C3 | 0.7° | 0.0° |
| C2 | S | C5 | C3 | 1.1° | 0.0° |
| C2 | S | C5 | C6 | 174.0° | 179.9° |
| C5 | S | C2 | C1 | 178.4° | 180.0° |
| C5 | S | C2 | N1 | 0.2° | 0.0° |
| S | C5 | C3 | N1 | 1.8° | 0.0° |
| S | C5 | C3 | C4 | 174.7° | 179.9° |
| S | C5 | C3 | C6 | 173.9° | 179.9° |
| S | C5 | C6 | N5 | 14.2° | 179.9° |
| S | C5 | C6 | C7 | 164.2° | 0.1° |
| CL | C16 | C13 | N4 | 9.6° | 0.0° |
| CL | C16 | C17 | C10 | 173.7° | 179.7° |
| CL | C16 | C13 | C12 | 175.1° | 180.0° |
| CL | C16 | C13 | C17 | 176.5° | 179.7° |
| CL | C16 | C17 | H17 | 6.3° | 0.0° |
| 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 | C3 | 177.4° | 180.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | N1 | 178.0° | 90.0° |
| H1A | C1 | C2 | N1 | 62.0° | 150.0° |
| H1B | C1 | C2 | N1 | 58.0° | 30.0° |
| C2 | N1 | C3 | C4 | 175.1° | 180.0° |
| C2 | N1 | C3 | C5 | 1.6° | 0.0° |
| N1 | C3 | C4 | C5 | 176.3° | 180.0° |
| N1 | C3 | C4 | H4 | 0.0° | 90.0° |
| N1 | C3 | C4 | H4A | 120.0° | 150.0° |
| N1 | C3 | C4 | H4B | 120.0° | 30.1° |
| N1 | C3 | C5 | C6 | 172.1° | 179.9° |
| C8 | N2 | C9 | N3 | 178.5° | 180.0° |
| C8 | N2 | C9 | N5 | 1.5° | 0.0° |
| N2 | C8 | C7 | C6 | 1.5° | 0.0° |
| N2 | C8 | C7 | H8 | 180.0° | 180.0° |
| N2 | C8 | C7 | H7 | 178.5° | 180.0° |
| N2 | C9 | N3 | N5 | 180.0° | 180.0° |
| N2 | C9 | N3 | C10 | 172.9° | 5.6° |
| N2 | C9 | N3 | HN3 | 7.1° | 174.5° |
| N2 | C9 | N5 | C6 | 1.1° | 0.0° |
| C9 | N2 | C8 | C7 | 1.8° | 0.0° |
| C9 | N2 | C8 | H8 | 178.2° | 180.0° |
| C3 | C4 | H4 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4B | 120.0° | 120.0° |
| C3 | C4 | H4A | H4B | 120.0° | 120.0° |
| C4 | C3 | C5 | C6 | 11.4° | 0.1° |
| C5 | C3 | C4 | H4 | 176.3° | 90.0° |
| C5 | C3 | C4 | H4A | 63.8° | 30.0° |
| C5 | C3 | C4 | H4B | 56.3° | 150.0° |
| C3 | C5 | C6 | N5 | 172.2° | 0.1° |
| C3 | C5 | C6 | C7 | 9.4° | 180.0° |
| C9 | N3 | C10 | HN3 | 180.0° | 179.9° |
| N3 | C9 | N5 | C6 | 178.9° | 180.0° |
| C9 | N3 | C10 | C11 | 12.0° | 39.1° |
| C9 | N3 | C10 | C17 | 165.9° | 141.2° |
| C10 | N3 | C9 | N5 | 7.1° | 174.4° |
| N3 | C10 | C11 | C17 | 177.8° | 179.7° |
| N3 | C10 | C11 | C12 | 176.9° | 180.0° |
| N3 | C10 | C11 | H11 | 3.1° | 0.1° |
| N3 | C10 | C17 | C16 | 175.4° | 179.7° |
| N3 | C10 | C17 | H17 | 4.6° | 0.0° |
| HN3 | N3 | C9 | N5 | 172.9° | 5.5° |
| HN3 | N3 | C10 | C11 | 168.1° | 140.8° |
| HN3 | N3 | C10 | C17 | 14.1° | 38.9° |
| H4 | C4 | H4A | H4B | 120.0° | 120.0° |
| C14 | N4 | C15 | C13 | 128.8° | 123.9° |
| C14 | N4 | C13 | C12 | 24.3° | 60.1° |
| C14 | N4 | C13 | C16 | 160.5° | 120.0° |
| N4 | C14 | H14 | H14A | 120.0° | 119.9° |
| N4 | C14 | H14 | H14B | 120.0° | 120.1° |
| N4 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | N4 | C15 | H15 | 180.0° | 176.1° |
| C14 | N4 | C15 | H15A | 60.0° | 56.1° |
| C14 | N4 | C15 | H15B | 60.0° | 63.9° |
| C15 | N4 | C13 | C12 | 103.2° | 63.9° |
| C15 | N4 | C13 | C16 | 72.0° | 116.0° |
| C15 | N4 | C14 | H14 | 180.0° | 63.9° |
| C15 | N4 | C14 | H14A | 60.0° | 56.0° |
| C15 | N4 | C14 | H14B | 60.0° | 176.0° |
| N4 | C15 | H15 | H15A | 120.0° | 120.0° |
| N4 | C15 | H15 | H15B | 120.0° | 120.0° |
| N4 | C15 | H15A | H15B | 120.0° | 120.0° |
| N4 | C13 | C12 | C11 | 175.7° | 180.0° |
| N4 | C13 | C12 | C16 | 175.4° | 179.9° |
| N4 | C13 | C12 | H12 | 4.3° | 0.1° |
| C13 | N4 | C14 | H14 | 52.0° | 60.0° |
| C13 | N4 | C14 | H14A | 171.9° | 180.0° |
| C13 | N4 | C14 | H14B | 68.1° | 60.0° |
| C13 | N4 | C15 | H15 | 51.2° | 60.0° |
| C13 | N4 | C15 | H15A | 68.8° | 180.0° |
| C13 | N4 | C15 | H15B | 171.2° | 60.0° |
| N4 | C13 | C16 | C17 | 173.9° | 179.7° |
| C5 | C6 | N5 | C7 | 178.4° | 179.9° |
| C5 | C6 | N5 | C9 | 177.6° | 179.9° |
| C5 | C6 | C7 | C8 | 177.3° | 179.9° |
| C5 | C6 | C7 | H7 | 2.7° | 0.1° |
| N5 | C6 | C7 | C8 | 1.0° | 0.0° |
| N5 | C6 | C7 | H7 | 179.0° | 180.0° |
| C9 | N5 | C6 | C7 | 0.8° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 178.5° | 180.0° |
| H7 | C7 | C8 | H8 | 1.5° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C10 | C11 | C12 | H12 | 179.5° | 179.9° |
| C11 | C10 | C17 | C16 | 2.6° | 0.6° |
| C11 | C10 | C17 | H17 | 177.4° | 179.7° |
| C17 | C10 | C11 | C12 | 0.9° | 0.3° |
| C17 | C10 | C11 | H11 | 179.1° | 179.8° |
| C10 | C17 | C16 | C13 | 2.8° | 0.5° |
| C10 | C17 | C16 | H17 | 180.0° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C16 | 0.3° | 0.1° |
| H11 | C11 | C12 | C13 | 179.5° | 179.9° |
| H11 | C11 | C12 | H12 | 0.5° | 0.0° |
| C12 | C13 | C16 | C17 | 1.4° | 0.2° |
| H12 | C12 | C13 | C16 | 179.7° | 179.9° |
| C13 | C16 | C17 | H17 | 177.2° | 179.8° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 119.9° |
