5O0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C2 | sing | 1.74Å | 1.70Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.41Å | Aromatic |
| N | C | sing | 1.40Å | 1.39Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C5 | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C6 | sing | 1.35Å | 1.37Å | |
| C6 | N2 | sing | 1.35Å | 1.42Å | |
| C6 | O | doub | 1.22Å | 1.25Å | |
| N2 | C7 | sing | 1.40Å | 1.43Å | |
| C7 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.66Å | |
| O1 | S | doub | 1.42Å | 1.41Å | |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| S | O3 | sing | 1.52Å | 1.63Å | |
| S | O2 | doub | 1.42Å | 1.41Å | |
| C17 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| O3 | C12 | sing | 1.36Å | 1.36Å | |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| O4 | C16 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.47Å | 1.48Å | |
| C15 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C16 | O5 | sing | 1.35Å | 1.36Å | |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| O5 | H5 | sing | 0.97Å | 0.95Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C2 | C1 | 117.3° | 119.9° |
| CL | C2 | C3 | 117.0° | 119.9° |
| C2 | C1 | C | 117.1° | 120.0° |
| C1 | C2 | C3 | 125.5° | 120.1° |
| C2 | C1 | H3 | 121.4° | 120.0° |
| C1 | C | N | 120.3° | 120.1° |
| C1 | C | C5 | 118.5° | 119.8° |
| C | C1 | H3 | 121.5° | 120.0° |
| N | C | C5 | 121.2° | 120.1° |
| C | N | H14 | 109.5° | 120.0° |
| C | N | H15 | 109.5° | 120.0° |
| C2 | C3 | C4 | 117.8° | 120.2° |
| C2 | C3 | H1 | 121.1° | 119.9° |
| C | C5 | C4 | 121.2° | 119.9° |
| C | C5 | N1 | 116.9° | 120.1° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C4 | C3 | H1 | 121.1° | 119.9° |
| C3 | C4 | H2 | 120.1° | 120.0° |
| C4 | C5 | N1 | 121.9° | 120.1° |
| C5 | C4 | H2 | 120.1° | 120.0° |
| C5 | N1 | C6 | 123.2° | 120.0° |
| C5 | N1 | H13 | 118.4° | 120.0° |
| N1 | C6 | N2 | 111.4° | 120.0° |
| N1 | C6 | O | 123.6° | 120.0° |
| C6 | N1 | H13 | 118.4° | 120.0° |
| N2 | C6 | O | 125.0° | 120.0° |
| C6 | N2 | C7 | 124.6° | 120.0° |
| C6 | N2 | H16 | 117.7° | 120.0° |
| N2 | C7 | C8 | 121.1° | 120.1° |
| N2 | C7 | C19 | 119.0° | 120.0° |
| C7 | N2 | H16 | 117.7° | 120.0° |
| C8 | C7 | C19 | 119.9° | 119.9° |
| C7 | C8 | C9 | 119.3° | 119.9° |
| C7 | C8 | H11 | 120.3° | 120.0° |
| C7 | C19 | C11 | 121.9° | 119.9° |
| C7 | C19 | H9 | 119.0° | 120.1° |
| C8 | C9 | C10 | 120.1° | 120.0° |
| C8 | C9 | H4 | 120.0° | 120.0° |
| C9 | C8 | H11 | 120.4° | 120.0° |
| C19 | C11 | C10 | 117.3° | 120.0° |
| C19 | C11 | S | 120.1° | 120.0° |
| C11 | C19 | H9 | 119.1° | 120.0° |
| C9 | C10 | C11 | 121.5° | 120.2° |
| C10 | C9 | H4 | 120.0° | 120.0° |
| C9 | C10 | H12 | 119.2° | 119.9° |
| C10 | C11 | S | 122.6° | 120.0° |
| C11 | C10 | H12 | 119.3° | 119.9° |
| C11 | S | O1 | 111.0° | 106.4° |
| C11 | S | O3 | 105.4° | 107.2° |
| C11 | S | O2 | 109.1° | 106.4° |
| O1 | S | O3 | 99.1° | 106.4° |
| O1 | S | O2 | 122.2° | 123.2° |
| C17 | C18 | C12 | 118.3° | 120.1° |
| C18 | C17 | C15 | 119.8° | 119.9° |
| C17 | C18 | H7 | 120.8° | 119.9° |
| C18 | C17 | H8 | 120.1° | 120.1° |
| C18 | C12 | O3 | 118.6° | 119.9° |
| C18 | C12 | C13 | 122.8° | 120.2° |
| C12 | C18 | H7 | 120.8° | 119.9° |
| O3 | S | O2 | 108.4° | 106.4° |
| S | O3 | C12 | 133.1° | 114.0° |
| C17 | C15 | C16 | 117.7° | 120.1° |
| C17 | C15 | C14 | 120.5° | 119.8° |
| C15 | C17 | H8 | 120.1° | 120.0° |
| O3 | C12 | C13 | 118.5° | 119.9° |
| C12 | C13 | C14 | 118.2° | 120.1° |
| C12 | C13 | H6 | 120.9° | 119.9° |
| O4 | C16 | C15 | 126.5° | 120.0° |
| O4 | C16 | O5 | 118.1° | 120.0° |
| C16 | C15 | C14 | 121.8° | 120.1° |
| C15 | C16 | O5 | 115.4° | 120.0° |
| C15 | C14 | C13 | 120.4° | 119.8° |
| C15 | C14 | H10 | 119.8° | 120.1° |
| C16 | O5 | H5 | 109.5° | 117.0° |
| C14 | C13 | H6 | 120.9° | 119.9° |
| C13 | C14 | H10 | 119.8° | 120.1° |
| H14 | N | H15 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C2 | C1 | C3 | 175.2° | 179.5° |
| CL | C2 | C1 | C | 173.2° | 180.0° |
| CL | C2 | C3 | C4 | 173.0° | 179.5° |
| CL | C2 | C3 | H1 | 7.0° | 0.2° |
| CL | C2 | C1 | H3 | 6.8° | 0.5° |
| C2 | C1 | C | H3 | 180.0° | 179.5° |
| C2 | C1 | C | N | 179.9° | 180.0° |
| C2 | C1 | C | C5 | 0.1° | 0.8° |
| C1 | C2 | C3 | C4 | 2.2° | 0.0° |
| C1 | C2 | C3 | H1 | 177.8° | 179.7° |
| C1 | C | N | C5 | 179.9° | 179.1° |
| C | C1 | C2 | C3 | 2.0° | 0.5° |
| C1 | C | C5 | C4 | 1.3° | 0.6° |
| C1 | C | C5 | N1 | 176.4° | 179.4° |
| C1 | C | N | H14 | 180.0° | 0.0° |
| C1 | C | N | H15 | 60.0° | 180.0° |
| N | C | C5 | C4 | 178.6° | 179.8° |
| N | C | C5 | N1 | 3.7° | 0.3° |
| N | C | C1 | H3 | 0.1° | 0.5° |
| C | N | H14 | H15 | 120.0° | 179.9° |
| C2 | C3 | C4 | H1 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.5° | 0.3° |
| C2 | C3 | C4 | H2 | 179.5° | 179.7° |
| C3 | C2 | C1 | H3 | 178.0° | 180.0° |
| C | C5 | C4 | C3 | 1.2° | 0.0° |
| C | C5 | C4 | N1 | 177.6° | 180.0° |
| C | C5 | N1 | C6 | 123.2° | 145.3° |
| C | C5 | C4 | H2 | 178.9° | 180.0° |
| C5 | C | C1 | H3 | 179.8° | 179.7° |
| C | C5 | N1 | H13 | 56.8° | 34.7° |
| C5 | C | N | H14 | 0.1° | 179.1° |
| C5 | C | N | H15 | 119.9° | 0.8° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | N1 | 176.5° | 180.0° |
| C4 | C5 | N1 | C6 | 59.0° | 34.7° |
| C5 | C4 | C3 | H1 | 179.5° | 179.9° |
| C4 | C5 | N1 | H13 | 121.0° | 145.3° |
| C5 | N1 | C6 | H13 | 180.0° | 180.0° |
| C5 | N1 | C6 | N2 | 179.2° | 175.4° |
| C5 | N1 | C6 | O | 2.2° | 4.5° |
| N1 | C5 | C4 | H2 | 3.5° | 0.0° |
| N1 | C6 | N2 | O | 178.6° | 180.0° |
| N1 | C6 | N2 | C7 | 169.0° | 175.4° |
| N1 | C6 | N2 | H16 | 11.0° | 4.5° |
| C6 | N2 | C7 | H16 | 180.0° | 180.0° |
| C6 | N2 | C7 | C8 | 146.0° | 144.9° |
| C6 | N2 | C7 | C19 | 35.6° | 35.6° |
| N2 | C6 | N1 | H13 | 0.8° | 4.6° |
| O | C6 | N2 | C7 | 12.4° | 4.6° |
| O | C6 | N1 | H13 | 177.9° | 175.5° |
| O | C6 | N2 | H16 | 167.6° | 175.4° |
| N2 | C7 | C8 | C19 | 178.4° | 179.4° |
| N2 | C7 | C8 | C9 | 178.0° | 180.0° |
| N2 | C7 | C19 | C11 | 178.5° | 179.7° |
| N2 | C7 | C19 | H9 | 1.5° | 0.3° |
| N2 | C7 | C8 | H11 | 2.1° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C8 | C7 | C19 | C11 | 0.0° | 0.9° |
| C7 | C8 | C9 | C10 | 0.5° | 0.0° |
| C7 | C8 | C9 | H4 | 179.6° | 179.8° |
| C8 | C7 | C19 | H9 | 179.9° | 179.7° |
| C8 | C7 | N2 | H16 | 34.0° | 35.0° |
| C19 | C7 | C8 | C9 | 0.5° | 0.6° |
| C7 | C19 | C11 | H9 | 180.0° | 179.4° |
| C7 | C19 | C11 | C10 | 0.5° | 0.6° |
| C7 | C19 | C11 | S | 177.5° | 180.0° |
| C19 | C7 | C8 | H11 | 179.5° | 179.5° |
| C19 | C7 | N2 | H16 | 144.4° | 144.4° |
| C8 | C9 | C10 | H4 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.0° | 0.2° |
| C8 | C9 | C10 | H12 | 180.0° | 179.7° |
| C19 | C11 | C10 | C9 | 0.5° | 0.1° |
| C19 | C11 | C10 | S | 177.9° | 179.4° |
| C19 | C11 | S | O1 | 18.8° | 23.5° |
| C19 | C11 | S | O3 | 87.5° | 90.1° |
| C19 | C11 | S | O2 | 156.3° | 156.5° |
| C19 | C11 | C10 | H12 | 179.5° | 180.0° |
| C9 | C10 | C11 | H12 | 180.0° | 179.9° |
| C9 | C10 | C11 | S | 177.4° | 179.4° |
| C10 | C9 | C8 | H11 | 179.5° | 180.0° |
| C10 | C11 | S | O1 | 159.1° | 155.9° |
| C10 | C11 | S | O3 | 94.6° | 90.6° |
| C10 | C11 | S | O2 | 21.6° | 22.9° |
| C11 | C10 | C9 | H4 | 179.9° | 180.0° |
| C10 | C11 | C19 | H9 | 179.5° | 180.0° |
| C11 | S | O1 | O3 | 110.4° | 114.1° |
| C11 | S | O1 | O2 | 131.0° | 123.0° |
| C11 | S | O3 | O2 | 116.7° | 113.5° |
| C11 | S | O3 | C12 | 58.3° | 75.0° |
| S | C11 | C19 | H9 | 2.6° | 0.6° |
| S | C11 | C10 | H12 | 2.6° | 0.7° |
| O1 | S | O3 | O2 | 128.5° | 132.9° |
| O1 | S | O3 | C12 | 173.2° | 171.4° |
| C17 | C18 | C12 | H7 | 180.0° | 179.8° |
| C18 | C17 | C15 | H8 | 180.0° | 179.8° |
| C17 | C18 | C12 | O3 | 176.5° | 180.0° |
| C17 | C18 | C12 | C13 | 0.5° | 0.0° |
| C18 | C17 | C15 | C16 | 179.8° | 180.0° |
| C18 | C17 | C15 | C14 | 0.1° | 0.5° |
| C18 | C12 | O3 | S | 133.6° | 90.0° |
| C12 | C18 | C17 | C15 | 0.4° | 0.2° |
| C18 | C12 | O3 | C13 | 177.1° | 180.0° |
| C18 | C12 | C13 | C14 | 0.2° | 0.0° |
| C18 | C12 | C13 | H6 | 179.8° | 179.7° |
| C12 | C18 | C17 | H8 | 179.6° | 180.0° |
| S | O3 | C12 | C13 | 49.3° | 90.0° |
| O2 | S | O3 | C12 | 58.3° | 38.5° |
| C17 | C15 | C16 | O4 | 0.0° | 0.0° |
| C17 | C15 | C16 | C14 | 179.8° | 179.5° |
| C17 | C15 | C16 | O5 | 179.8° | 180.0° |
| C17 | C15 | C14 | C13 | 0.3° | 0.5° |
| C15 | C17 | C18 | H7 | 179.6° | 180.0° |
| C17 | C15 | C14 | H10 | 179.8° | 179.5° |
| O3 | C12 | C13 | C14 | 176.8° | 180.0° |
| O3 | C12 | C13 | H6 | 3.2° | 0.3° |
| O3 | C12 | C18 | H7 | 3.5° | 0.2° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C12 | C13 | C14 | H6 | 180.0° | 179.7° |
| C13 | C12 | C18 | H7 | 179.5° | 179.8° |
| C12 | C13 | C14 | H10 | 179.8° | 179.8° |
| O4 | C16 | C15 | O5 | 179.8° | 180.0° |
| O4 | C16 | C15 | C14 | 179.8° | 179.5° |
| O4 | C16 | O5 | H5 | 0.0° | 0.0° |
| C16 | C15 | C14 | C13 | 179.5° | 179.9° |
| C15 | C16 | O5 | H5 | 179.8° | 180.0° |
| C16 | C15 | C17 | H8 | 0.2° | 0.2° |
| C16 | C15 | C14 | H10 | 0.5° | 0.0° |
| C14 | C15 | C16 | O5 | 0.0° | 0.5° |
| C15 | C14 | C13 | H10 | 180.0° | 179.9° |
| C15 | C14 | C13 | H6 | 179.8° | 180.0° |
| C14 | C15 | C17 | H8 | 180.0° | 179.7° |
| H1 | C3 | C4 | H2 | 0.5° | 0.0° |
| H4 | C9 | C8 | H11 | 0.5° | 0.2° |
| H4 | C9 | C10 | H12 | 0.0° | 0.1° |
| H6 | C13 | C14 | H10 | 0.1° | 0.1° |
| H7 | C18 | C17 | H8 | 0.4° | 0.2° |
