D0D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C8 | sing | 1.74Å | 1.71Å | |
| N | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| N | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.49Å | |
| C9 | C10 | doub | 1.39Å | 1.45Å | Aromatic |
| N1 | S | sing | 1.66Å | 1.64Å | |
| C7 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.42Å | |
| C6 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C4 | sing | 1.48Å | 1.43Å | |
| S | O | doub | 1.42Å | 1.41Å | |
| S | C11 | sing | 1.81Å | 1.67Å | |
| C4 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C14 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.36Å | Aromatic |
| N4 | C14 | sing | 1.47Å | 1.48Å | |
| N4 | C13 | sing | 1.38Å | 1.36Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C13 | doub | 1.42Å | 1.43Å | Aromatic |
| C | C1 | sing | 1.42Å | 1.39Å | Aromatic |
| C13 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | N2 | doub | 1.34Å | 1.36Å | Aromatic |
| N3 | C12 | doub | 1.32Å | 1.36Å | Aromatic |
| N2 | C12 | sing | 1.31Å | 1.32Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C8 | N | 114.6° | 119.5° |
| CL | C8 | C9 | 119.7° | 119.6° |
| C8 | N | C7 | 118.0° | 121.9° |
| N | C8 | C9 | 125.8° | 120.9° |
| N | C7 | C6 | 122.6° | 120.7° |
| N | C7 | H3 | 118.7° | 119.6° |
| C8 | C9 | N1 | 126.6° | 120.4° |
| C8 | C9 | C10 | 112.3° | 119.1° |
| N1 | C9 | C10 | 121.0° | 120.4° |
| C9 | N1 | S | 123.9° | 120.0° |
| C9 | N1 | H1 | 105.8° | 120.0° |
| C9 | C10 | C6 | 121.1° | 118.3° |
| C9 | C10 | H4 | 119.4° | 120.8° |
| N1 | S | O1 | 104.9° | 104.3° |
| N1 | S | O | 108.6° | 104.3° |
| N1 | S | C11 | 103.2° | 104.4° |
| S | N1 | H1 | 105.8° | 120.0° |
| C7 | C6 | C10 | 120.2° | 119.0° |
| C7 | C6 | C4 | 118.8° | 120.5° |
| C6 | C7 | H3 | 118.7° | 119.6° |
| O1 | S | O | 119.9° | 121.0° |
| O1 | S | C11 | 108.3° | 110.5° |
| C10 | C6 | C4 | 121.0° | 120.5° |
| C6 | C10 | H4 | 119.5° | 120.9° |
| C6 | C4 | C5 | 116.9° | 119.8° |
| C6 | C4 | C3 | 122.0° | 119.7° |
| O | S | C11 | 110.6° | 110.5° |
| S | C11 | H10 | 109.5° | 109.5° |
| S | C11 | H11 | 109.5° | 109.5° |
| S | C11 | H12 | 109.4° | 109.5° |
| C5 | C4 | C3 | 121.1° | 120.5° |
| C4 | C5 | C | 119.6° | 119.3° |
| C4 | C5 | H2 | 120.2° | 120.3° |
| C4 | C3 | C2 | 119.8° | 120.9° |
| C4 | C3 | H13 | 120.1° | 119.5° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C16 | C17 | H5 | 119.9° | 120.0° |
| C17 | C16 | H20 | 120.0° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C18 | C17 | H5 | 119.9° | 119.9° |
| C17 | C18 | H19 | 120.1° | 120.0° |
| C5 | C | C13 | 122.8° | 122.0° |
| C5 | C | C1 | 120.1° | 119.8° |
| C | C5 | H2 | 120.2° | 120.4° |
| C16 | C15 | C14 | 120.8° | 120.0° |
| C16 | C15 | C20 | 120.1° | 120.0° |
| C15 | C16 | H20 | 120.0° | 120.0° |
| C21 | C14 | N4 | 108.5° | 109.5° |
| C21 | C14 | C15 | 109.2° | 109.5° |
| C14 | C21 | H7 | 109.5° | 109.4° |
| C14 | C21 | H8 | 109.5° | 109.5° |
| C14 | C21 | H9 | 109.5° | 109.5° |
| C21 | C14 | H17 | 108.8° | 109.5° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C18 | C19 | H18 | 120.1° | 120.0° |
| C19 | C18 | H19 | 120.1° | 120.0° |
| C3 | C2 | C1 | 119.8° | 119.9° |
| C2 | C3 | H13 | 120.1° | 119.6° |
| C3 | C2 | H14 | 120.0° | 120.1° |
| C14 | N4 | C13 | 122.2° | 120.0° |
| N4 | C14 | C15 | 111.9° | 109.5° |
| C14 | N4 | H16 | 106.2° | 120.0° |
| N4 | C14 | H17 | 109.4° | 109.4° |
| N4 | C13 | C | 119.4° | 120.9° |
| N4 | C13 | N3 | 119.0° | 121.0° |
| C13 | N4 | H16 | 106.2° | 120.0° |
| C14 | C15 | C20 | 119.1° | 120.0° |
| C15 | C14 | H17 | 109.0° | 109.5° |
| C15 | C20 | C19 | 120.1° | 120.0° |
| C15 | C20 | H6 | 119.9° | 120.0° |
| C19 | C20 | H6 | 120.0° | 120.0° |
| C20 | C19 | H18 | 120.0° | 120.0° |
| C13 | C | C1 | 117.1° | 118.2° |
| C | C13 | N3 | 121.6° | 118.2° |
| C | C1 | C2 | 119.5° | 119.5° |
| C | C1 | N2 | 122.1° | 118.6° |
| C13 | N3 | C12 | 115.1° | 121.5° |
| C2 | C1 | N2 | 118.4° | 121.8° |
| C1 | C2 | H14 | 120.1° | 120.0° |
| C1 | N2 | C12 | 115.1° | 120.5° |
| N3 | C12 | N2 | 129.1° | 123.0° |
| N3 | C12 | H15 | 115.5° | 118.5° |
| N2 | C12 | H15 | 115.5° | 118.5° |
| H7 | C21 | H8 | 109.4° | 109.4° |
| H7 | C21 | H9 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H10 | C11 | H12 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C8 | N | C9 | 179.2° | 179.9° |
| CL | C8 | N | C7 | 179.3° | 179.8° |
| CL | C8 | C9 | N1 | 1.4° | 0.0° |
| CL | C8 | C9 | C10 | 180.0° | 179.5° |
| N | C8 | C9 | N1 | 177.7° | 180.0° |
| N | C8 | C9 | C10 | 0.9° | 0.5° |
| C8 | N | C7 | C6 | 0.5° | 0.0° |
| C8 | N | C7 | H3 | 179.5° | 180.0° |
| C7 | N | C8 | C9 | 0.1° | 0.3° |
| N | C7 | C6 | H3 | 180.0° | 180.0° |
| N | C7 | C6 | C10 | 0.3° | 0.0° |
| N | C7 | C6 | C4 | 179.9° | 179.8° |
| C8 | C9 | N1 | C10 | 178.5° | 179.5° |
| C8 | C9 | N1 | S | 129.1° | 145.0° |
| C8 | C9 | C10 | C6 | 1.1° | 0.5° |
| C8 | C9 | N1 | H1 | 7.2° | 34.7° |
| C8 | C9 | C10 | H4 | 178.9° | 179.4° |
| C9 | N1 | S | H1 | 122.0° | 179.7° |
| C9 | N1 | S | O1 | 150.6° | 51.3° |
| N1 | C9 | C10 | C6 | 177.6° | 180.0° |
| C9 | N1 | S | O | 21.3° | 179.2° |
| C9 | N1 | S | C11 | 96.0° | 64.7° |
| N1 | C9 | C10 | H4 | 2.4° | 0.1° |
| C10 | C9 | N1 | S | 52.4° | 35.5° |
| C9 | C10 | C6 | C7 | 0.6° | 0.3° |
| C9 | C10 | C6 | H4 | 180.0° | 179.9° |
| C9 | C10 | C6 | C4 | 179.1° | 180.0° |
| C10 | C9 | N1 | H1 | 174.4° | 144.8° |
| N1 | S | O1 | O | 122.2° | 116.8° |
| N1 | S | O1 | C11 | 109.7° | 111.7° |
| N1 | S | O | C11 | 112.6° | 111.7° |
| N1 | S | C11 | H10 | 180.0° | 60.0° |
| N1 | S | C11 | H11 | 60.0° | 180.0° |
| N1 | S | C11 | H12 | 60.0° | 60.0° |
| C7 | C6 | C10 | C4 | 179.6° | 179.7° |
| C7 | C6 | C4 | C5 | 37.1° | 0.2° |
| C7 | C6 | C4 | C3 | 143.0° | 179.7° |
| C7 | C6 | C10 | H4 | 179.4° | 179.7° |
| O1 | S | O | C11 | 127.1° | 131.5° |
| O1 | S | N1 | H1 | 28.6° | 129.0° |
| O1 | S | C11 | H10 | 69.2° | 171.7° |
| O1 | S | C11 | H11 | 50.8° | 68.3° |
| O1 | S | C11 | H12 | 170.8° | 51.6° |
| C10 | C6 | C4 | C5 | 143.3° | 180.0° |
| C10 | C6 | C4 | C3 | 36.6° | 0.1° |
| C10 | C6 | C7 | H3 | 179.7° | 180.0° |
| C6 | C4 | C5 | C3 | 179.9° | 179.9° |
| C6 | C4 | C5 | C | 179.7° | 180.0° |
| C6 | C4 | C3 | C2 | 179.9° | 179.9° |
| C6 | C4 | C5 | H2 | 0.2° | 0.0° |
| C4 | C6 | C7 | H3 | 0.1° | 0.3° |
| C4 | C6 | C10 | H4 | 0.9° | 0.1° |
| C6 | C4 | C3 | H13 | 0.1° | 0.0° |
| O | S | N1 | H1 | 100.6° | 1.1° |
| O | S | C11 | H10 | 64.1° | 51.6° |
| O | S | C11 | H11 | 175.9° | 68.4° |
| O | S | C11 | H12 | 56.0° | 171.6° |
| C11 | S | N1 | H1 | 142.0° | 115.0° |
| S | C11 | H10 | H11 | 120.0° | 120.0° |
| S | C11 | H10 | H12 | 120.0° | 120.0° |
| S | C11 | H11 | H12 | 120.0° | 120.0° |
| C4 | C5 | C | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C | C13 | 179.2° | 179.9° |
| C4 | C5 | C | C1 | 0.2° | 0.0° |
| C5 | C4 | C3 | H13 | 179.9° | 179.9° |
| C3 | C4 | C5 | C | 0.2° | 0.0° |
| C4 | C3 | C2 | H13 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C3 | C4 | C5 | H2 | 179.8° | 180.0° |
| C4 | C3 | C2 | H14 | 179.9° | 180.0° |
| C16 | C17 | C18 | H5 | 180.0° | 179.4° |
| C17 | C16 | C15 | H20 | 180.0° | 179.5° |
| C16 | C17 | C18 | C19 | 0.1° | 0.3° |
| C17 | C16 | C15 | C14 | 179.2° | 179.8° |
| C17 | C16 | C15 | C20 | 0.0° | 0.5° |
| C16 | C17 | C18 | H19 | 179.9° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.5° |
| C17 | C18 | C19 | H19 | 180.0° | 179.6° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C17 | C18 | C19 | H18 | 179.9° | 180.0° |
| C18 | C17 | C16 | H20 | 179.9° | 179.9° |
| C5 | C | C13 | N4 | 0.2° | 0.0° |
| C5 | C | C13 | C1 | 179.4° | 179.9° |
| C5 | C | C13 | N3 | 179.7° | 179.9° |
| C5 | C | C1 | C2 | 0.1° | 0.1° |
| C5 | C | C1 | N2 | 179.6° | 180.0° |
| C16 | C15 | C14 | C21 | 109.0° | 79.8° |
| C16 | C15 | C14 | N4 | 11.3° | 40.2° |
| C16 | C15 | C14 | C20 | 179.2° | 179.7° |
| C16 | C15 | C20 | C19 | 0.0° | 0.3° |
| C15 | C16 | C17 | H5 | 179.9° | 180.0° |
| C16 | C15 | C20 | H6 | 180.0° | 179.8° |
| C16 | C15 | C14 | H17 | 132.3° | 160.2° |
| C21 | C14 | N4 | C15 | 120.6° | 120.0° |
| C21 | C14 | N4 | H17 | 118.5° | 120.0° |
| C21 | C14 | N4 | C13 | 168.3° | 85.0° |
| C21 | C14 | C15 | H17 | 118.7° | 120.0° |
| C21 | C14 | C15 | C20 | 71.8° | 100.0° |
| C14 | C21 | H7 | H8 | 120.0° | 119.9° |
| C14 | C21 | H7 | H9 | 120.0° | 120.0° |
| C14 | C21 | H8 | H9 | 120.0° | 120.0° |
| C21 | C14 | N4 | H16 | 46.6° | 95.1° |
| C18 | C19 | C20 | C15 | 0.0° | 0.1° |
| C18 | C19 | C20 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | H5 | 179.9° | 179.7° |
| C18 | C19 | C20 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.1° | 0.1° |
| C3 | C2 | C1 | H14 | 180.0° | 179.9° |
| C3 | C2 | C1 | N2 | 179.5° | 180.0° |
| C14 | N4 | C13 | H16 | 121.7° | 179.9° |
| N4 | C14 | C15 | H17 | 121.1° | 120.0° |
| N4 | C14 | C15 | C20 | 168.0° | 140.0° |
| C14 | N4 | C13 | C | 179.4° | 180.0° |
| C14 | N4 | C13 | N3 | 0.5° | 0.0° |
| N4 | C14 | C21 | H7 | 180.0° | 180.0° |
| N4 | C14 | C21 | H8 | 60.0° | 60.1° |
| N4 | C14 | C21 | H9 | 60.0° | 60.0° |
| C13 | N4 | C14 | C15 | 71.1° | 155.0° |
| N4 | C13 | C | N3 | 179.9° | 180.0° |
| N4 | C13 | C | C1 | 179.6° | 180.0° |
| N4 | C13 | N3 | C12 | 179.6° | 180.0° |
| C13 | N4 | C14 | H17 | 49.8° | 35.0° |
| C14 | C15 | C20 | C19 | 179.2° | 180.0° |
| C14 | C15 | C20 | H6 | 0.8° | 0.1° |
| C15 | C14 | C21 | H7 | 57.7° | 59.9° |
| C15 | C14 | C21 | H8 | 62.3° | 60.0° |
| C15 | C14 | C21 | H9 | 177.8° | 180.0° |
| C15 | C14 | N4 | H16 | 167.2° | 24.9° |
| C14 | C15 | C16 | H20 | 0.9° | 0.2° |
| C15 | C20 | C19 | H6 | 180.0° | 179.9° |
| C20 | C15 | C14 | H17 | 46.9° | 20.0° |
| C15 | C20 | C19 | H18 | 180.0° | 180.0° |
| C20 | C15 | C16 | H20 | 179.9° | 180.0° |
| C20 | C19 | C18 | H19 | 179.9° | 179.7° |
| C13 | C | C1 | C2 | 179.3° | 180.0° |
| C13 | C | C1 | N2 | 0.2° | 0.1° |
| C | C13 | N3 | C12 | 0.3° | 0.0° |
| C13 | C | C5 | H2 | 0.8° | 0.1° |
| C | C13 | N4 | H16 | 57.6° | 0.1° |
| C1 | C | C13 | N3 | 0.3° | 0.0° |
| C | C1 | C2 | N2 | 179.5° | 179.9° |
| C | C1 | N2 | C12 | 0.1° | 0.1° |
| C1 | C | C5 | H2 | 179.8° | 180.0° |
| C | C1 | C2 | H14 | 180.0° | 180.0° |
| C13 | N3 | C12 | N2 | 0.3° | 0.0° |
| C13 | N3 | C12 | H15 | 179.7° | 180.0° |
| N3 | C13 | N4 | H16 | 122.3° | 180.0° |
| C2 | C1 | N2 | C12 | 179.4° | 180.0° |
| C1 | C2 | C3 | H13 | 179.9° | 180.0° |
| C1 | N2 | C12 | N3 | 0.2° | 0.0° |
| N2 | C1 | C2 | H14 | 0.5° | 0.1° |
| C1 | N2 | C12 | H15 | 179.8° | 180.0° |
| N3 | C12 | N2 | H15 | 180.0° | 180.0° |
| H5 | C17 | C18 | H19 | 0.1° | 0.6° |
| H5 | C17 | C16 | H20 | 0.2° | 0.5° |
| H6 | C20 | C19 | H18 | 0.0° | 0.1° |
| H7 | C21 | H8 | H9 | 120.0° | 120.1° |
| H7 | C21 | C14 | H17 | 61.1° | 60.1° |
| H8 | C21 | C14 | H17 | 178.9° | NaN° |
| H9 | C21 | C14 | H17 | 58.9° | 60.0° |
| H10 | C11 | H11 | H12 | 120.0° | 120.0° |
| H13 | C3 | C2 | H14 | 0.0° | 0.1° |
| H16 | N4 | C14 | H17 | 71.9° | 145.0° |
| H18 | C19 | C18 | H19 | 0.1° | 0.4° |
