A1JY5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.36Å | |
| C | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.45Å | |
| N | C6 | doub | 1.30Å | 1.28Å | |
| N1 | N | sing | 1.40Å | 1.38Å | |
| C7 | N1 | sing | 1.35Å | 1.35Å | |
| N2 | C7 | sing | 1.35Å | 1.32Å | |
| S | C7 | doub | 1.71Å | 1.69Å | |
| C5 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | F | sing | 1.35Å | 1.34Å | |
| C10 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| N3 | C13 | sing | 1.47Å | 1.46Å | |
| N3 | N4 | sing | 1.29Å | 1.34Å | Aromatic |
| N4 | N5 | doub | 1.29Å | 1.31Å | Aromatic |
| N5 | C14 | sing | 1.34Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C14 | C19 | doub | 1.35Å | 1.36Å | Aromatic |
| C19 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| C20 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| O | H | sing | 0.97Å | 0.95Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 120.3° | 120.0° |
| O | C | C20 | 120.2° | 120.1° |
| C | O | H | 109.5° | 114.0° |
| C | C1 | O1 | 117.1° | 120.1° |
| C | C1 | C10 | 120.3° | 119.9° |
| C1 | C | C20 | 119.6° | 119.9° |
| C1 | O1 | C2 | 119.6° | 118.0° |
| O1 | C1 | C10 | 122.5° | 120.1° |
| O1 | C2 | C3 | 122.4° | 119.9° |
| O1 | C2 | C9 | 118.4° | 119.9° |
| C2 | C3 | C4 | 119.1° | 120.1° |
| C3 | C2 | C9 | 119.0° | 120.2° |
| C2 | C3 | H1 | 120.4° | 120.0° |
| C3 | C4 | C5 | 121.4° | 119.9° |
| C3 | C4 | H2 | 119.3° | 120.1° |
| C4 | C3 | H1 | 120.4° | 119.9° |
| C4 | C5 | C6 | 119.7° | 120.1° |
| C4 | C5 | C8 | 119.0° | 119.8° |
| C5 | C4 | H2 | 119.3° | 120.0° |
| C5 | C6 | N | 122.4° | 120.0° |
| C6 | C5 | C8 | 120.9° | 120.1° |
| C5 | C6 | H3 | 118.8° | 120.0° |
| C6 | N | N1 | 112.5° | 120.0° |
| N | C6 | H3 | 118.8° | 120.0° |
| N | N1 | C7 | 120.9° | 120.0° |
| N | N1 | H4 | 119.5° | 120.0° |
| N1 | C7 | N2 | 117.7° | 120.0° |
| N1 | C7 | S | 119.0° | 120.0° |
| C7 | N1 | H4 | 119.6° | 120.0° |
| N2 | C7 | S | 123.2° | 120.0° |
| C7 | N2 | H5 | 120.0° | 120.0° |
| C7 | N2 | H6 | 120.0° | 120.0° |
| C5 | C8 | C9 | 118.6° | 119.9° |
| C5 | C8 | H7 | 120.7° | 120.1° |
| C8 | C9 | C2 | 122.8° | 120.1° |
| C8 | C9 | F | 119.0° | 119.9° |
| C9 | C8 | H7 | 120.7° | 120.1° |
| C2 | C9 | F | 118.1° | 120.0° |
| C1 | C10 | C11 | 119.1° | 120.0° |
| C1 | C10 | H8 | 120.4° | 120.0° |
| C10 | C11 | C12 | 121.4° | 120.1° |
| C11 | C10 | H8 | 120.4° | 120.0° |
| C10 | C11 | H9 | 119.3° | 119.9° |
| C11 | C12 | C13 | 120.3° | 119.9° |
| C11 | C12 | C20 | 119.0° | 120.2° |
| C12 | C11 | H9 | 119.3° | 119.9° |
| C12 | C13 | N3 | 110.2° | 109.5° |
| C13 | C12 | C20 | 120.7° | 119.9° |
| C12 | C13 | H10 | 109.3° | 109.4° |
| C12 | C13 | H11 | 109.3° | 109.5° |
| C13 | N3 | N4 | 120.2° | 125.8° |
| C13 | N3 | C19 | 128.9° | 125.9° |
| N3 | C13 | H10 | 109.3° | 109.5° |
| N3 | C13 | H11 | 109.3° | 109.5° |
| N3 | N4 | N5 | 106.9° | 110.2° |
| N4 | N3 | C19 | 110.9° | 108.3° |
| N4 | N5 | C14 | 109.1° | 108.9° |
| N5 | C14 | C15 | 121.5° | 126.8° |
| N5 | C14 | C19 | 108.1° | 106.5° |
| C14 | C15 | C16 | 113.4° | 109.5° |
| C15 | C14 | C19 | 130.4° | 126.7° |
| C14 | C15 | H12 | 108.5° | 109.5° |
| C14 | C15 | H13 | 108.5° | 109.5° |
| C15 | C16 | C17 | 113.5° | 109.5° |
| C16 | C15 | H12 | 108.5° | 109.5° |
| C16 | C15 | H13 | 108.5° | 109.4° |
| C15 | C16 | H14 | 108.5° | 109.5° |
| C15 | C16 | H15 | 108.4° | 109.4° |
| C16 | C17 | C18 | 113.6° | 109.5° |
| C17 | C16 | H14 | 108.4° | 109.5° |
| C17 | C16 | H15 | 108.4° | 109.4° |
| C16 | C17 | H16 | 108.4° | 109.5° |
| C16 | C17 | H17 | 108.4° | 109.4° |
| C18 | C17 | H16 | 108.4° | 109.5° |
| C18 | C17 | H17 | 108.4° | 109.4° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| C17 | C18 | H20 | 109.5° | 109.4° |
| C14 | C19 | N3 | 105.0° | 106.1° |
| C14 | C19 | H21 | 127.5° | 126.9° |
| N3 | C19 | H21 | 127.5° | 127.0° |
| C12 | C20 | C | 120.6° | 120.0° |
| C12 | C20 | H22 | 119.7° | 120.0° |
| C | C20 | H22 | 119.7° | 120.0° |
| H5 | N2 | H6 | 120.0° | 120.0° |
| H10 | C13 | H11 | 109.5° | 109.4° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H20 | 109.4° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C20 | 178.6° | 179.7° |
| O | C | C1 | O1 | 3.9° | 0.3° |
| O | C | C1 | C10 | 176.9° | 179.7° |
| O | C | C20 | C12 | 176.9° | 179.7° |
| O | C | C20 | H22 | 3.1° | 0.3° |
| C | C1 | O1 | C10 | 179.2° | 180.0° |
| C | C1 | O1 | C2 | 100.0° | 174.4° |
| C | C1 | C10 | C11 | 0.2° | 0.1° |
| C1 | C | C20 | C12 | 1.6° | 0.0° |
| C1 | C | O | H | 180.0° | 90.0° |
| C | C1 | C10 | H8 | 179.8° | 180.0° |
| C1 | C | C20 | H22 | 178.3° | 180.0° |
| C1 | O1 | C2 | C3 | 14.9° | 99.1° |
| C1 | O1 | C2 | C9 | 159.9° | 80.4° |
| O1 | C1 | C10 | C11 | 179.0° | 180.0° |
| O1 | C1 | C | C20 | 177.5° | 180.0° |
| O1 | C1 | C10 | H8 | 1.0° | 0.0° |
| O1 | C2 | C3 | C9 | 174.8° | 179.5° |
| O1 | C2 | C3 | C4 | 172.9° | 180.0° |
| O1 | C2 | C9 | C8 | 171.4° | 180.0° |
| O1 | C2 | C9 | F | 13.1° | 0.3° |
| C2 | O1 | C1 | C10 | 80.8° | 5.6° |
| O1 | C2 | C3 | H1 | 7.1° | 0.3° |
| C2 | C3 | C4 | H1 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.7° | 0.3° |
| C3 | C2 | C9 | C8 | 3.6° | 0.6° |
| C3 | C2 | C9 | F | 171.9° | 179.8° |
| C2 | C3 | C4 | H2 | 179.3° | 179.8° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 170.9° | 180.0° |
| C3 | C4 | C5 | C8 | 1.8° | 0.1° |
| C4 | C3 | C2 | C9 | 1.9° | 0.6° |
| C4 | C5 | C6 | C8 | 172.5° | 179.9° |
| C4 | C5 | C6 | N | 160.4° | 0.0° |
| C4 | C5 | C8 | C9 | 0.2° | 0.1° |
| C4 | C5 | C8 | H7 | 179.8° | 180.0° |
| C4 | C5 | C6 | H3 | 19.6° | 179.9° |
| C5 | C4 | C3 | H1 | 179.3° | 180.0° |
| C5 | C6 | N | H3 | 180.0° | 180.0° |
| C5 | C6 | N | N1 | 171.9° | 179.9° |
| C6 | C5 | C8 | C9 | 172.3° | 180.0° |
| C6 | C5 | C8 | H7 | 7.7° | 0.0° |
| C6 | C5 | C4 | H2 | 9.1° | 0.1° |
| C6 | N | N1 | C7 | 174.3° | 180.0° |
| N | C6 | C5 | C8 | 12.1° | 180.0° |
| C6 | N | N1 | H4 | 5.7° | 0.1° |
| N | N1 | C7 | H4 | 180.0° | 179.9° |
| N | N1 | C7 | N2 | 4.0° | 0.0° |
| N | N1 | C7 | S | 177.9° | 180.0° |
| N1 | N | C6 | H3 | 8.1° | 0.1° |
| N1 | C7 | N2 | S | 178.0° | 180.0° |
| N1 | C7 | N2 | H5 | 178.0° | 0.0° |
| N1 | C7 | N2 | H6 | 2.0° | 179.9° |
| N2 | C7 | N1 | H4 | 176.0° | 180.0° |
| C7 | N2 | H5 | H6 | 180.0° | 179.9° |
| S | C7 | N1 | H4 | 2.1° | 0.0° |
| S | C7 | N2 | H5 | 0.0° | 180.0° |
| S | C7 | N2 | H6 | 180.0° | 0.0° |
| C5 | C8 | C9 | H7 | 180.0° | 180.0° |
| C5 | C8 | C9 | C2 | 2.5° | 0.3° |
| C5 | C8 | C9 | F | 173.0° | 180.0° |
| C8 | C5 | C6 | H3 | 167.9° | 0.0° |
| C8 | C5 | C4 | H2 | 178.3° | 179.9° |
| C8 | C9 | C2 | F | 175.5° | 179.7° |
| C2 | C9 | C8 | H7 | 177.5° | 179.7° |
| C9 | C2 | C3 | H1 | 178.1° | 179.7° |
| F | C9 | C8 | H7 | 7.0° | 0.1° |
| C1 | C10 | C11 | H8 | 180.0° | 179.9° |
| C1 | C10 | C11 | C12 | 1.5° | 0.1° |
| C10 | C1 | C | C20 | 1.7° | 0.0° |
| C1 | C10 | C11 | H9 | 178.6° | 180.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 177.7° | 179.9° |
| C10 | C11 | C12 | C20 | 1.5° | 0.1° |
| C11 | C12 | C13 | C20 | 179.2° | 180.0° |
| C11 | C12 | C13 | N3 | 72.7° | 90.0° |
| C11 | C12 | C20 | C | 0.1° | 0.0° |
| C12 | C11 | C10 | H8 | 178.5° | 180.0° |
| C11 | C12 | C20 | H22 | 179.9° | 180.0° |
| C11 | C12 | C13 | H10 | 167.1° | 150.0° |
| C11 | C12 | C13 | H11 | 47.4° | 30.0° |
| C12 | C13 | N3 | H10 | 120.1° | 120.0° |
| C12 | C13 | N3 | H11 | 120.1° | 120.1° |
| C12 | C13 | N3 | N4 | 91.1° | 55.0° |
| C12 | C13 | N3 | C19 | 87.6° | 125.2° |
| C13 | C12 | C20 | C | 179.3° | 180.0° |
| C13 | C12 | C11 | H9 | 2.3° | 0.0° |
| C13 | C12 | C20 | H22 | 0.7° | 0.0° |
| C12 | C13 | H10 | H11 | 119.6° | 120.0° |
| C13 | N3 | N4 | C19 | 178.9° | 179.7° |
| C13 | N3 | N4 | N5 | 179.0° | 179.8° |
| C13 | N3 | C19 | C14 | 179.3° | 180.0° |
| N3 | C13 | C12 | C20 | 108.1° | 90.0° |
| N3 | C13 | H10 | H11 | 119.7° | 120.0° |
| C13 | N3 | C19 | H21 | 0.7° | 0.0° |
| N3 | N4 | N5 | C14 | 0.4° | 0.5° |
| N4 | N3 | C19 | C14 | 0.5° | 0.3° |
| N4 | N3 | C13 | H10 | 148.8° | 175.0° |
| N4 | N3 | C13 | H11 | 29.0° | 65.0° |
| N4 | N3 | C19 | H21 | 179.5° | 179.8° |
| N4 | N5 | C14 | C15 | 178.1° | 179.7° |
| N4 | N5 | C14 | C19 | 0.7° | 0.3° |
| N5 | N4 | N3 | C19 | 0.1° | 0.5° |
| N5 | C14 | C15 | C19 | 178.5° | 180.0° |
| N5 | C14 | C15 | C16 | 88.3° | 55.0° |
| N5 | C14 | C19 | N3 | 0.7° | 0.0° |
| N5 | C14 | C19 | H21 | 179.3° | 180.0° |
| N5 | C14 | C15 | H12 | 32.3° | 65.0° |
| N5 | C14 | C15 | H13 | 151.1° | 175.0° |
| C14 | C15 | C16 | H12 | 120.6° | 120.0° |
| C14 | C15 | C16 | H13 | 120.6° | 120.0° |
| C14 | C15 | C16 | C17 | 64.9° | 180.0° |
| C15 | C14 | C19 | N3 | 177.9° | 180.0° |
| C15 | C14 | C19 | H21 | 2.1° | 0.0° |
| C14 | C15 | H12 | H13 | 118.2° | 120.1° |
| C14 | C15 | C16 | H14 | 55.7° | 60.0° |
| C14 | C15 | C16 | H15 | 174.6° | 60.0° |
| C15 | C16 | C17 | H14 | 120.6° | 120.0° |
| C15 | C16 | C17 | H15 | 120.6° | 120.0° |
| C15 | C16 | C17 | C18 | 169.6° | 180.0° |
| C16 | C15 | C14 | C19 | 90.2° | 125.0° |
| C16 | C15 | H12 | H13 | 118.2° | 119.9° |
| C15 | C16 | H14 | H15 | 118.2° | 120.0° |
| C15 | C16 | C17 | H16 | 49.0° | 60.0° |
| C15 | C16 | C17 | H17 | 69.8° | 60.0° |
| C16 | C17 | C18 | H16 | 120.6° | 120.0° |
| C16 | C17 | C18 | H17 | 120.6° | 120.0° |
| C17 | C16 | C15 | H12 | 174.6° | 60.0° |
| C17 | C16 | C15 | H13 | 55.7° | 60.0° |
| C17 | C16 | H14 | H15 | 118.1° | 120.0° |
| C16 | C17 | H16 | H17 | 118.1° | 120.0° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C16 | C17 | C18 | H19 | 60.0° | 60.0° |
| C16 | C17 | C18 | H20 | 60.0° | 60.0° |
| C18 | C17 | C16 | H14 | 69.8° | 60.0° |
| C18 | C17 | C16 | H15 | 49.0° | 60.0° |
| C18 | C17 | H16 | H17 | 118.1° | 120.0° |
| C17 | C18 | H18 | H19 | 120.0° | 120.0° |
| C17 | C18 | H18 | H20 | 120.0° | 119.9° |
| C17 | C18 | H19 | H20 | 120.0° | 119.9° |
| C14 | C19 | N3 | H21 | 180.0° | 179.9° |
| C19 | C14 | C15 | H12 | 149.2° | 115.0° |
| C19 | C14 | C15 | H13 | 30.4° | 5.0° |
| C19 | N3 | C13 | H10 | 32.5° | 5.3° |
| C19 | N3 | C13 | H11 | 152.3° | 114.7° |
| C12 | C20 | C | H22 | 180.0° | 180.0° |
| C20 | C12 | C11 | H9 | 178.5° | 180.0° |
| C20 | C12 | C13 | H10 | 12.1° | 30.0° |
| C20 | C12 | C13 | H11 | 131.8° | 150.0° |
| C20 | C | O | H | 1.4° | 90.3° |
| H2 | C4 | C3 | H1 | 0.7° | 0.1° |
| H8 | C10 | C11 | H9 | 1.4° | 0.0° |
| H12 | C15 | C16 | H14 | 64.9° | NaN° |
| H12 | C15 | C16 | H15 | 54.0° | 60.0° |
| H13 | C15 | C16 | H14 | 176.3° | 60.0° |
| H13 | C15 | C16 | H15 | 64.9° | 180.0° |
| H14 | C16 | C17 | H16 | 169.6° | 180.0° |
| H14 | C16 | C17 | H17 | 50.8° | 60.0° |
| H15 | C16 | C17 | H16 | 71.6° | 60.0° |
| H15 | C16 | C17 | H17 | 169.6° | 180.0° |
| H16 | C17 | C18 | H18 | 59.4° | 59.9° |
| H16 | C17 | C18 | H19 | 179.4° | NaN° |
| H16 | C17 | C18 | H20 | 60.6° | 60.0° |
| H17 | C17 | C18 | H18 | 59.4° | 60.1° |
| H17 | C17 | C18 | H19 | 60.6° | 60.0° |
| H17 | C17 | C18 | H20 | 179.4° | 180.0° |
| H18 | C18 | H19 | H20 | 120.0° | 120.0° |
