A1JGT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.22Å | |
| N | C | sing | 1.35Å | 1.41Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| O1 | C3 | sing | 1.43Å | 1.44Å | |
| C4 | O1 | sing | 1.36Å | 1.38Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N | sing | 1.46Å | 1.45Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | doub | 1.35Å | 1.44Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| N1 | S | sing | 1.70Å | 1.72Å | Aromatic |
| S | C11 | sing | 1.72Å | 1.71Å | Aromatic |
| C | N2 | sing | 1.35Å | 1.40Å | |
| N2 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.54Å | 1.52Å | |
| N2 | C16 | sing | 1.40Å | 1.42Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | F | sing | 1.35Å | 1.35Å | |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 122.2° | 120.0° |
| O | C | N2 | 119.8° | 120.0° |
| C | N | C1 | 125.1° | 120.0° |
| C | N | C10 | 120.7° | 120.0° |
| N | C | N2 | 118.0° | 120.0° |
| N | C1 | C2 | 111.2° | 109.5° |
| C1 | N | C10 | 113.7° | 120.0° |
| N | C1 | H | 109.1° | 109.5° |
| N | C1 | H1 | 109.0° | 109.5° |
| C1 | C2 | C3 | 112.1° | 109.5° |
| C2 | C1 | H | 109.0° | 109.5° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C1 | C2 | H2 | 108.8° | 109.5° |
| C1 | C2 | H3 | 108.8° | 109.5° |
| C2 | C3 | O1 | 106.7° | 109.5° |
| C3 | C2 | H2 | 108.8° | 109.4° |
| C3 | C2 | H3 | 108.8° | 109.5° |
| C2 | C3 | H4 | 110.2° | 109.4° |
| C2 | C3 | H5 | 110.1° | 109.5° |
| C3 | O1 | C4 | 118.7° | 117.0° |
| O1 | C3 | H4 | 110.2° | 109.5° |
| O1 | C3 | H5 | 110.2° | 109.5° |
| O1 | C4 | C5 | 124.9° | 120.1° |
| O1 | C4 | C9 | 114.4° | 120.1° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C5 | C4 | C9 | 120.7° | 119.9° |
| C4 | C5 | H6 | 120.3° | 120.0° |
| C5 | C6 | C7 | 120.4° | 120.0° |
| C6 | C5 | H6 | 120.3° | 120.0° |
| C5 | C6 | H7 | 119.8° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.1° |
| C7 | C6 | H7 | 119.8° | 120.0° |
| C6 | C7 | H8 | 120.1° | 120.0° |
| C7 | C8 | C9 | 120.5° | 120.1° |
| C8 | C7 | H8 | 120.0° | 119.9° |
| C7 | C8 | H9 | 119.8° | 120.0° |
| C8 | C9 | C4 | 119.2° | 120.0° |
| C9 | C8 | H9 | 119.8° | 120.0° |
| C8 | C9 | H10 | 120.4° | 120.0° |
| C4 | C9 | H10 | 120.4° | 120.0° |
| N | C10 | C11 | 117.7° | 109.5° |
| N | C10 | H11 | 107.4° | 109.5° |
| N | C10 | H12 | 107.4° | 109.4° |
| C10 | C11 | C12 | 126.9° | 127.3° |
| C10 | C11 | S | 124.6° | 127.2° |
| C11 | C10 | H11 | 107.4° | 109.5° |
| C11 | C10 | H12 | 107.4° | 109.5° |
| C11 | C12 | C13 | 111.3° | 114.7° |
| C12 | C11 | S | 108.5° | 105.5° |
| C11 | C12 | H13 | 124.3° | 122.6° |
| C12 | C13 | N1 | 116.1° | 116.9° |
| C12 | C13 | H14 | 121.9° | 121.5° |
| C13 | C12 | H13 | 124.4° | 122.7° |
| C13 | N1 | S | 110.6° | 107.2° |
| N1 | C13 | H14 | 121.9° | 121.6° |
| N1 | S | C11 | 93.4° | 95.7° |
| C | N2 | C14 | 125.9° | 125.0° |
| C | N2 | C16 | 123.7° | 125.0° |
| N2 | C14 | C15 | 105.1° | 105.2° |
| C14 | N2 | C16 | 109.2° | 110.0° |
| N2 | C14 | H15 | 110.5° | 110.3° |
| N2 | C14 | H16 | 110.5° | 110.4° |
| C14 | C15 | C17 | 104.0° | 104.6° |
| C14 | C15 | H17 | 110.8° | 110.4° |
| C14 | C15 | H18 | 110.8° | 110.5° |
| C15 | C14 | H15 | 110.5° | 110.3° |
| C15 | C14 | H16 | 110.6° | 110.3° |
| N2 | C16 | C17 | 109.5° | 111.6° |
| N2 | C16 | C21 | 129.2° | 129.3° |
| C16 | C17 | C15 | 109.8° | 108.6° |
| C16 | C17 | C18 | 117.4° | 120.4° |
| C17 | C16 | C21 | 121.2° | 119.1° |
| C15 | C17 | C18 | 132.7° | 131.0° |
| C17 | C15 | H17 | 110.8° | 110.4° |
| C17 | C15 | H18 | 110.8° | 110.4° |
| C17 | C18 | F | 117.5° | 120.0° |
| C17 | C18 | C19 | 123.5° | 120.1° |
| F | C18 | C19 | 118.8° | 119.9° |
| C18 | C19 | C20 | 118.2° | 119.8° |
| C18 | C19 | H19 | 120.9° | 120.2° |
| C19 | C20 | C21 | 120.6° | 120.3° |
| C19 | C20 | H20 | 119.7° | 119.9° |
| C20 | C19 | H19 | 120.9° | 120.1° |
| C20 | C21 | C16 | 119.0° | 120.3° |
| C21 | C20 | H20 | 119.7° | 119.8° |
| C20 | C21 | H21 | 120.5° | 119.9° |
| C16 | C21 | H21 | 120.5° | 119.8° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 110.4° |
| H15 | C14 | H16 | 109.5° | 110.2° |
| H | C1 | H1 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | N2 | 179.3° | 180.0° |
| O | C | N | C1 | 164.1° | 3.4° |
| O | C | N | C10 | 7.5° | 176.6° |
| O | C | N2 | C14 | 138.7° | 169.8° |
| O | C | N2 | C16 | 27.6° | 10.1° |
| C | N | C1 | C10 | 172.1° | 180.0° |
| C | N | C1 | C2 | 77.3° | 90.0° |
| C | N | C10 | C11 | 64.1° | 85.2° |
| N | C | N2 | C14 | 40.6° | 10.2° |
| N | C | N2 | C16 | 153.1° | 169.8° |
| C | N | C10 | H11 | 174.7° | 154.8° |
| C | N | C10 | H12 | 57.1° | 34.8° |
| C | N | C1 | H | 162.4° | 30.0° |
| C | N | C1 | H1 | 42.9° | 150.0° |
| N | C1 | C2 | H | 120.3° | 120.0° |
| N | C1 | C2 | H1 | 120.3° | 120.0° |
| N | C1 | C2 | C3 | 170.4° | 180.0° |
| C1 | N | C10 | C11 | 123.4° | 94.8° |
| C1 | N | C | N2 | 16.6° | 176.6° |
| C1 | N | C10 | H11 | 2.2° | 25.2° |
| C1 | N | C10 | H12 | 115.5° | 145.2° |
| N | C1 | H | H1 | 119.2° | 120.0° |
| N | C1 | C2 | H2 | 50.0° | 60.0° |
| N | C1 | C2 | H3 | 69.2° | 60.0° |
| C1 | C2 | C3 | H2 | 120.4° | 120.0° |
| C1 | C2 | C3 | H3 | 120.4° | 120.0° |
| C1 | C2 | C3 | O1 | 70.8° | 180.0° |
| C2 | C1 | N | C10 | 94.8° | 90.0° |
| C2 | C1 | H | H1 | 119.2° | 120.0° |
| C1 | C2 | H2 | H3 | 118.8° | 120.0° |
| C1 | C2 | C3 | H4 | 169.6° | 60.0° |
| C1 | C2 | C3 | H5 | 48.8° | 60.0° |
| C2 | C3 | O1 | H4 | 119.6° | 120.0° |
| C2 | C3 | O1 | H5 | 119.6° | 120.0° |
| C2 | C3 | O1 | C4 | 166.8° | 180.0° |
| C3 | C2 | C1 | H | 69.3° | 60.0° |
| C3 | C2 | C1 | H1 | 50.1° | 60.0° |
| C3 | C2 | H2 | H3 | 118.8° | 120.0° |
| C2 | C3 | H4 | H5 | 121.3° | 120.0° |
| C3 | O1 | C4 | C5 | 6.2° | 180.0° |
| C3 | O1 | C4 | C9 | 174.4° | 0.3° |
| O1 | C3 | C2 | H2 | 49.6° | 60.0° |
| O1 | C3 | C2 | H3 | 168.8° | 60.0° |
| O1 | C3 | H4 | H5 | 121.3° | 120.0° |
| O1 | C4 | C5 | C9 | 179.4° | 179.7° |
| O1 | C4 | C5 | C6 | 179.5° | 180.0° |
| O1 | C4 | C9 | C8 | 179.4° | 179.8° |
| O1 | C4 | C5 | H6 | 0.5° | 0.0° |
| C4 | O1 | C3 | H4 | 73.6° | 60.0° |
| C4 | O1 | C3 | H5 | 47.2° | 60.0° |
| O1 | C4 | C9 | H10 | 0.6° | 0.3° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C5 | C4 | C9 | C8 | 0.1° | 0.5° |
| C4 | C5 | C6 | H7 | 179.6° | 180.0° |
| C5 | C4 | C9 | H10 | 179.9° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | C4 | C9 | 0.1° | 0.2° |
| C5 | C6 | C7 | H8 | 179.6° | 179.9° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.2° |
| C7 | C6 | C5 | H6 | 179.6° | 180.0° |
| C6 | C7 | C8 | H9 | 179.8° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.8° |
| C7 | C8 | C9 | C4 | 0.1° | 0.5° |
| C8 | C7 | C6 | H7 | 179.6° | 180.0° |
| C7 | C8 | C9 | H10 | 179.9° | 180.0° |
| C8 | C9 | C4 | H10 | 180.0° | 179.5° |
| C9 | C8 | C7 | H8 | 179.8° | 179.7° |
| C9 | C4 | C5 | H6 | 179.9° | 179.8° |
| C4 | C9 | C8 | H9 | 179.9° | 179.8° |
| N | C10 | C11 | H11 | 121.2° | 120.1° |
| N | C10 | C11 | H12 | 121.2° | 120.0° |
| N | C10 | C11 | C12 | 170.0° | 97.7° |
| N | C10 | C11 | S | 6.9° | 82.2° |
| C10 | N | C | N2 | 171.7° | 3.4° |
| N | C10 | H11 | H12 | 116.3° | 120.0° |
| C10 | N | C1 | H | 25.4° | 150.0° |
| C10 | N | C1 | H1 | 144.9° | 30.0° |
| C10 | C11 | C12 | S | 177.3° | 180.0° |
| C10 | C11 | C12 | C13 | 178.0° | 180.0° |
| C10 | C11 | S | N1 | 177.3° | 180.0° |
| C11 | C10 | H11 | H12 | 116.3° | 120.0° |
| C10 | C11 | C12 | H13 | 2.0° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C11 | C12 | C13 | N1 | 1.5° | 0.1° |
| C12 | C11 | S | N1 | 0.1° | 0.0° |
| C12 | C11 | C10 | H11 | 68.8° | 22.3° |
| C12 | C11 | C10 | H12 | 48.8° | 142.3° |
| C11 | C12 | C13 | H14 | 178.4° | 179.9° |
| C12 | C13 | N1 | H14 | 180.0° | 179.9° |
| C12 | C13 | N1 | S | 1.6° | 0.1° |
| C13 | C12 | C11 | S | 0.7° | 0.0° |
| C13 | N1 | S | C11 | 1.0° | 0.0° |
| N1 | C13 | C12 | H13 | 178.4° | 180.0° |
| S | N1 | C13 | H14 | 178.4° | 179.9° |
| S | C11 | C10 | H11 | 114.3° | 157.7° |
| S | C11 | C10 | H12 | 128.1° | 37.8° |
| S | C11 | C12 | H13 | 179.3° | 180.0° |
| C | N2 | C14 | C16 | 168.0° | 179.9° |
| C | N2 | C14 | C15 | 152.5° | 180.0° |
| C | N2 | C16 | C17 | 157.5° | 180.0° |
| C | N2 | C16 | C21 | 18.6° | 0.1° |
| C | N2 | C14 | H15 | 88.2° | 61.0° |
| C | N2 | C14 | H16 | 33.2° | 61.0° |
| N2 | C14 | C15 | H15 | 119.3° | 118.9° |
| N2 | C14 | C15 | H16 | 119.3° | 119.0° |
| C14 | N2 | C16 | C17 | 10.8° | 0.1° |
| N2 | C14 | C15 | C17 | 13.9° | 0.0° |
| C14 | N2 | C16 | C21 | 173.1° | 180.0° |
| N2 | C14 | C15 | H17 | 133.0° | 118.8° |
| N2 | C14 | C15 | H18 | 105.2° | 118.8° |
| N2 | C14 | H15 | H16 | 122.0° | 122.1° |
| C15 | C14 | N2 | C16 | 15.5° | 0.0° |
| C14 | C15 | C17 | C16 | 8.1° | 0.1° |
| C14 | C15 | C17 | H17 | 119.1° | 118.8° |
| C14 | C15 | C17 | H18 | 119.1° | 118.9° |
| C14 | C15 | C17 | C18 | 176.0° | 180.0° |
| C14 | C15 | H17 | H18 | 122.6° | 122.5° |
| C15 | C14 | H15 | H16 | 122.1° | 122.1° |
| N2 | C16 | C17 | C21 | 176.4° | 179.9° |
| N2 | C16 | C17 | C15 | 1.3° | 0.1° |
| N2 | C16 | C17 | C18 | 175.3° | 180.0° |
| N2 | C16 | C21 | C20 | 176.9° | 179.9° |
| N2 | C16 | C21 | H21 | 3.1° | 0.1° |
| C16 | N2 | C14 | H15 | 103.8° | 118.9° |
| C16 | N2 | C14 | H16 | 134.8° | 119.0° |
| C16 | C17 | C15 | C18 | 175.9° | 179.9° |
| C16 | C17 | C18 | F | 178.2° | 179.9° |
| C16 | C17 | C18 | C19 | 3.4° | 0.1° |
| C17 | C16 | C21 | C20 | 1.2° | 0.0° |
| C16 | C17 | C15 | H17 | 127.2° | 118.7° |
| C16 | C17 | C15 | H18 | 111.1° | 119.0° |
| C17 | C16 | C21 | H21 | 178.8° | 179.9° |
| C15 | C17 | C18 | F | 6.2° | 0.0° |
| C15 | C17 | C18 | C19 | 179.1° | 180.0° |
| C15 | C17 | C16 | C21 | 177.8° | 180.0° |
| C17 | C15 | H17 | H18 | 122.5° | 122.3° |
| C17 | C15 | C14 | H15 | 105.4° | 118.9° |
| C17 | C15 | C14 | H16 | 133.2° | 119.0° |
| C17 | C18 | F | C19 | 175.0° | 180.0° |
| C17 | C18 | C19 | C20 | 3.1° | 0.0° |
| C18 | C17 | C16 | C21 | 1.2° | 0.1° |
| C18 | C17 | C15 | H17 | 56.9° | 61.2° |
| C18 | C17 | C15 | H18 | 64.8° | 61.1° |
| C17 | C18 | C19 | H19 | 176.9° | 180.0° |
| F | C18 | C19 | C20 | 177.8° | 180.0° |
| F | C18 | C19 | H19 | 2.2° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.1° |
| C18 | C19 | C20 | H20 | 179.5° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C16 | 1.6° | 0.1° |
| C19 | C20 | C21 | H21 | 178.4° | 180.0° |
| C20 | C21 | C16 | H21 | 180.0° | 180.0° |
| C21 | C20 | C19 | H19 | 179.5° | 180.0° |
| C16 | C21 | C20 | H20 | 178.4° | 180.0° |
| H6 | C5 | C6 | H7 | 0.4° | 0.0° |
| H7 | C6 | C7 | H8 | 0.4° | 0.1° |
| H8 | C7 | C8 | H9 | 0.2° | 0.1° |
| H9 | C8 | C9 | H10 | 0.1° | 0.3° |
| H14 | C13 | C12 | H13 | 1.6° | 0.1° |
| H17 | C15 | C14 | H15 | 13.8° | 0.2° |
| H17 | C15 | C14 | H16 | 107.7° | 122.2° |
| H18 | C15 | C14 | H15 | 135.5° | 122.3° |
| H18 | C15 | C14 | H16 | 14.1° | 0.2° |
| H20 | C20 | C21 | H21 | 1.6° | 0.1° |
| H20 | C20 | C19 | H19 | 0.5° | 0.0° |
| H | C1 | C2 | H2 | 170.2° | 180.0° |
| H | C1 | C2 | H3 | 51.0° | 60.0° |
| H1 | C1 | C2 | H2 | 70.3° | 60.0° |
| H1 | C1 | C2 | H3 | 170.5° | NaN° |
| H2 | C2 | C3 | H4 | 70.0° | 180.0° |
| H2 | C2 | C3 | H5 | 169.2° | 60.0° |
| H3 | C2 | C3 | H4 | 49.2° | 60.0° |
| H3 | C2 | C3 | H5 | 71.6° | 180.0° |
