5O3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.37Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| N3 | C12 | sing | 1.39Å | 1.42Å | |
| N3 | S | sing | 1.66Å | 1.67Å | |
| C12 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
| O4 | C16 | doub | 1.22Å | 1.35Å | |
| O2 | S | doub | 1.42Å | 1.43Å | |
| C15 | C16 | sing | 1.47Å | 1.48Å | |
| C15 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| S | O1 | doub | 1.42Å | 1.45Å | |
| S | C11 | sing | 1.76Å | 1.70Å | |
| C16 | O3 | sing | 1.35Å | 1.23Å | |
| C18 | C17 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C19 | sing | 1.38Å | 1.43Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | N2 | sing | 1.40Å | 1.39Å | |
| O | C6 | doub | 1.22Å | 1.24Å | |
| N2 | C6 | sing | 1.35Å | 1.40Å | |
| C6 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C5 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C | N | sing | 1.40Å | 1.43Å | |
| C | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | CL | sing | 1.74Å | 1.75Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 119.0° | 120.1° |
| C13 | C14 | C15 | 121.8° | 120.0° |
| C14 | C13 | H7 | 120.5° | 120.0° |
| C13 | C14 | H8 | 119.1° | 120.0° |
| C13 | C12 | N3 | 123.4° | 120.0° |
| C13 | C12 | C18 | 118.0° | 120.2° |
| C12 | C13 | H7 | 120.5° | 119.9° |
| C14 | C15 | C16 | 124.2° | 120.1° |
| C14 | C15 | C17 | 118.9° | 119.8° |
| C15 | C14 | H8 | 119.1° | 120.0° |
| C12 | N3 | S | 124.9° | 120.0° |
| N3 | C12 | C18 | 118.7° | 119.9° |
| C12 | N3 | H12 | 105.5° | 120.1° |
| N3 | S | O2 | 107.2° | 106.4° |
| N3 | S | O1 | 109.1° | 106.4° |
| N3 | S | C11 | 109.6° | 107.2° |
| S | N3 | H12 | 105.5° | 120.0° |
| C12 | C18 | C17 | 122.8° | 120.0° |
| C12 | C18 | H10 | 118.6° | 120.0° |
| O4 | C16 | C15 | 116.0° | 120.0° |
| O4 | C16 | O3 | 116.9° | 120.0° |
| O2 | S | O1 | 116.9° | 123.1° |
| O2 | S | C11 | 104.8° | 106.4° |
| C16 | C15 | C17 | 116.9° | 120.1° |
| C15 | C16 | O3 | 126.9° | 120.0° |
| C15 | C17 | C18 | 119.5° | 119.9° |
| C15 | C17 | H9 | 120.3° | 120.0° |
| O1 | S | C11 | 108.9° | 106.4° |
| S | C11 | C10 | 121.2° | 120.0° |
| S | C11 | C19 | 120.2° | 120.0° |
| C16 | O3 | H17 | 109.5° | 117.0° |
| C18 | C17 | H9 | 120.3° | 120.0° |
| C17 | C18 | H10 | 118.6° | 120.0° |
| C11 | C10 | C9 | 119.5° | 120.1° |
| C10 | C11 | C19 | 118.6° | 120.1° |
| C11 | C10 | H6 | 120.3° | 119.9° |
| C10 | C9 | C8 | 120.7° | 120.1° |
| C10 | C9 | H5 | 119.7° | 120.0° |
| C9 | C10 | H6 | 120.3° | 119.9° |
| C11 | C19 | C7 | 121.1° | 119.9° |
| C11 | C19 | H11 | 119.5° | 120.1° |
| C9 | C8 | C7 | 120.6° | 119.9° |
| C9 | C8 | H4 | 119.7° | 120.1° |
| C8 | C9 | H5 | 119.6° | 120.0° |
| C19 | C7 | C8 | 119.6° | 119.9° |
| C19 | C7 | N2 | 121.6° | 120.1° |
| C7 | C19 | H11 | 119.4° | 120.0° |
| C8 | C7 | N2 | 118.1° | 120.0° |
| C7 | C8 | H4 | 119.7° | 120.0° |
| C7 | N2 | C6 | 129.2° | 120.0° |
| C7 | N2 | H16 | 115.4° | 120.0° |
| O | C6 | N2 | 124.2° | 120.0° |
| O | C6 | N1 | 124.0° | 120.0° |
| N2 | C6 | N1 | 111.7° | 120.0° |
| C6 | N2 | H16 | 115.4° | 120.0° |
| C6 | N1 | C5 | 124.2° | 120.0° |
| C6 | N1 | H15 | 117.9° | 120.0° |
| N1 | C5 | C4 | 122.1° | 120.1° |
| N1 | C5 | C | 116.9° | 120.1° |
| C5 | N1 | H15 | 117.9° | 120.0° |
| C5 | C4 | C3 | 118.7° | 120.0° |
| C4 | C5 | C | 121.0° | 119.8° |
| C5 | C4 | H3 | 120.6° | 120.0° |
| C4 | C3 | C2 | 119.6° | 120.2° |
| C4 | C3 | H2 | 120.2° | 120.0° |
| C3 | C4 | H3 | 120.6° | 120.0° |
| C5 | C | N | 120.4° | 120.0° |
| C5 | C | C1 | 119.5° | 119.9° |
| C3 | C2 | C1 | 123.1° | 120.2° |
| C3 | C2 | CL | 116.8° | 119.9° |
| C2 | C3 | H2 | 120.2° | 119.9° |
| N | C | C1 | 120.1° | 120.1° |
| C | N | H13 | 109.5° | 120.0° |
| C | N | H14 | 109.4° | 119.9° |
| C | C1 | C2 | 118.1° | 119.9° |
| C | C1 | H1 | 121.0° | 120.0° |
| C1 | C2 | CL | 120.1° | 119.9° |
| C2 | C1 | H1 | 120.9° | 120.0° |
| H13 | N | H14 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C14 | C13 | C12 | N3 | 178.3° | 179.8° |
| C14 | C13 | C12 | C18 | 0.0° | 0.0° |
| C13 | C14 | C15 | C16 | 178.9° | 180.0° |
| C13 | C14 | C15 | C17 | 2.1° | 0.0° |
| C12 | C13 | C14 | C15 | 1.8° | 0.0° |
| C13 | C12 | N3 | C18 | 178.3° | 179.8° |
| C13 | C12 | N3 | S | 177.6° | 46.0° |
| C13 | C12 | C18 | C17 | 1.5° | 0.0° |
| C12 | C13 | C14 | H8 | 178.2° | 180.0° |
| C13 | C12 | C18 | H10 | 178.5° | 180.0° |
| C13 | C12 | N3 | H12 | 60.3° | 134.1° |
| C14 | C15 | C16 | O4 | 6.5° | 0.0° |
| C14 | C15 | C16 | C17 | 179.0° | 180.0° |
| C14 | C15 | C16 | O3 | 169.2° | 180.0° |
| C14 | C15 | C17 | C18 | 0.6° | 0.0° |
| C15 | C14 | C13 | H7 | 178.2° | 180.0° |
| C14 | C15 | C17 | H9 | 179.4° | 180.0° |
| C12 | N3 | S | H12 | 122.1° | 180.0° |
| C12 | N3 | S | O2 | 178.9° | 51.1° |
| C12 | N3 | S | O1 | 53.6° | 176.0° |
| C12 | N3 | S | C11 | 65.6° | 62.4° |
| N3 | C12 | C18 | C17 | 176.9° | 179.8° |
| N3 | C12 | C13 | H7 | 1.7° | 0.2° |
| N3 | C12 | C18 | H10 | 3.1° | 0.2° |
| S | N3 | C12 | C18 | 4.1° | 133.8° |
| N3 | S | O2 | O1 | 122.9° | 123.0° |
| N3 | S | O2 | C11 | 116.4° | 114.1° |
| N3 | S | O1 | C11 | 119.6° | 114.1° |
| N3 | S | C11 | C10 | 61.8° | 95.4° |
| N3 | S | C11 | C19 | 117.5° | 84.4° |
| C12 | C18 | C17 | C15 | 1.2° | 0.0° |
| C12 | C18 | C17 | H10 | 180.0° | 180.0° |
| C18 | C12 | C13 | H7 | 180.0° | 180.0° |
| C12 | C18 | C17 | H9 | 178.8° | 180.0° |
| C18 | C12 | N3 | H12 | 118.0° | 46.1° |
| O4 | C16 | C15 | O3 | 175.7° | 180.0° |
| O4 | C16 | C15 | C17 | 172.5° | 180.0° |
| O4 | C16 | O3 | H17 | 0.0° | 0.1° |
| O2 | S | O1 | C11 | 118.6° | 122.9° |
| O2 | S | C11 | C10 | 53.0° | 18.2° |
| O2 | S | C11 | C19 | 127.7° | 162.1° |
| O2 | S | N3 | H12 | 56.8° | 128.9° |
| C16 | C15 | C17 | C18 | 179.7° | 180.0° |
| C16 | C15 | C14 | H8 | 1.1° | 0.0° |
| C16 | C15 | C17 | H9 | 0.3° | 0.1° |
| C15 | C16 | O3 | H17 | 175.7° | 179.9° |
| C17 | C15 | C16 | O3 | 11.7° | 0.0° |
| C15 | C17 | C18 | H9 | 180.0° | 179.9° |
| C17 | C15 | C14 | H8 | 177.9° | 180.0° |
| C15 | C17 | C18 | H10 | 178.8° | 180.0° |
| O1 | S | C11 | C10 | 178.9° | 151.1° |
| O1 | S | C11 | C19 | 1.8° | 29.2° |
| O1 | S | N3 | H12 | 175.6° | 4.0° |
| S | C11 | C10 | C19 | 179.3° | 179.8° |
| S | C11 | C10 | C9 | 179.5° | 180.0° |
| S | C11 | C19 | C7 | 178.7° | 179.7° |
| S | C11 | C10 | H6 | 0.5° | 0.2° |
| S | C11 | C19 | H11 | 1.3° | 0.2° |
| C11 | S | N3 | H12 | 56.4° | 117.5° |
| C11 | C10 | C9 | H6 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 1.3° | 0.1° |
| C10 | C11 | C19 | C7 | 1.9° | 0.5° |
| C11 | C10 | C9 | H5 | 178.7° | 180.0° |
| C10 | C11 | C19 | H11 | 178.1° | 180.0° |
| C9 | C10 | C11 | C19 | 0.2° | 0.2° |
| C10 | C9 | C8 | H5 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 1.0° | 0.1° |
| C10 | C9 | C8 | H4 | 179.0° | 180.0° |
| C11 | C19 | C7 | H11 | 180.0° | 179.5° |
| C11 | C19 | C7 | C8 | 2.2° | 0.5° |
| C11 | C19 | C7 | N2 | 168.4° | 179.8° |
| C19 | C11 | C10 | H6 | 179.8° | 180.0° |
| C9 | C8 | C7 | C19 | 0.7° | 0.2° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | N2 | 170.2° | 179.9° |
| C8 | C9 | C10 | H6 | 178.7° | 179.7° |
| C19 | C7 | C8 | N2 | 170.9° | 179.8° |
| C19 | C7 | N2 | C6 | 11.9° | 146.7° |
| C19 | C7 | C8 | H4 | 179.3° | 179.7° |
| C19 | C7 | N2 | H16 | 168.1° | 33.3° |
| C8 | C7 | N2 | C6 | 158.8° | 33.6° |
| C7 | C8 | C9 | H5 | 179.0° | 180.0° |
| C8 | C7 | C19 | H11 | 177.8° | 180.0° |
| C8 | C7 | N2 | H16 | 21.2° | 146.5° |
| C7 | N2 | C6 | O | 10.5° | 5.5° |
| C7 | N2 | C6 | H16 | 180.0° | 180.0° |
| C7 | N2 | C6 | N1 | 173.3° | 174.5° |
| N2 | C7 | C8 | H4 | 9.8° | 0.0° |
| N2 | C7 | C19 | H11 | 11.6° | 0.3° |
| O | C6 | N2 | N1 | 176.2° | 179.9° |
| O | C6 | N1 | C5 | 6.3° | 5.5° |
| O | C6 | N1 | H15 | 173.7° | 174.6° |
| O | C6 | N2 | H16 | 169.5° | 174.5° |
| N2 | C6 | N1 | C5 | 177.5° | 174.6° |
| N2 | C6 | N1 | H15 | 2.5° | 5.3° |
| C6 | N1 | C5 | H15 | 180.0° | 179.9° |
| C6 | N1 | C5 | C4 | 45.5° | 21.2° |
| C6 | N1 | C5 | C | 133.0° | 158.6° |
| N1 | C6 | N2 | H16 | 6.7° | 5.6° |
| N1 | C5 | C4 | C | 178.4° | 179.8° |
| N1 | C5 | C4 | C3 | 178.7° | 180.0° |
| N1 | C5 | C | N | 0.9° | 0.2° |
| N1 | C5 | C | C1 | 178.6° | 179.7° |
| N1 | C5 | C4 | H3 | 1.3° | 0.2° |
| C5 | C4 | C3 | H3 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C | N | 177.6° | 180.0° |
| C4 | C5 | C | C1 | 0.1° | 0.4° |
| C5 | C4 | C3 | H2 | 179.5° | 180.0° |
| C4 | C5 | N1 | H15 | 134.5° | 158.7° |
| C3 | C4 | C5 | C | 0.3° | 0.2° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.5° | 0.0° |
| C4 | C3 | C2 | CL | 176.4° | 180.0° |
| C5 | C | N | C1 | 177.7° | 179.5° |
| C5 | C | C1 | C2 | 0.9° | 0.5° |
| C5 | C | C1 | H1 | 179.1° | 179.8° |
| C | C5 | C4 | H3 | 179.7° | 180.0° |
| C5 | C | N | H13 | 180.0° | 0.0° |
| C5 | C | N | H14 | 60.0° | 180.0° |
| C | C5 | N1 | H15 | 47.0° | 21.5° |
| C3 | C2 | C1 | C | 1.7° | 0.3° |
| C3 | C2 | C1 | CL | 177.8° | 180.0° |
| C3 | C2 | C1 | H1 | 178.3° | 180.0° |
| C2 | C3 | C4 | H3 | 179.5° | 179.8° |
| N | C | C1 | C2 | 178.6° | 180.0° |
| N | C | C1 | H1 | 1.4° | 0.2° |
| C | N | H13 | H14 | 120.0° | 179.9° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | CL | 176.2° | 179.7° |
| C1 | C | N | H13 | 2.3° | 179.5° |
| C1 | C | N | H14 | 122.3° | 0.4° |
| C1 | C2 | C3 | H2 | 178.5° | 180.0° |
| CL | C2 | C1 | H1 | 3.8° | 0.0° |
| CL | C2 | C3 | H2 | 3.6° | 0.0° |
| H2 | C3 | C4 | H3 | 0.5° | 0.2° |
| H4 | C8 | C9 | H5 | 1.0° | 0.1° |
| H5 | C9 | C10 | H6 | 1.3° | 0.2° |
| H7 | C13 | C14 | H8 | 1.8° | 0.0° |
| H9 | C17 | C18 | H10 | 1.2° | 0.0° |
