A1JIH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | S | sing | 1.81Å | 1.81Å | |
| S | C3 | sing | 1.81Å | 1.80Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | N | sing | 1.46Å | 1.47Å | |
| N | N1 | sing | 1.29Å | 1.35Å | Aromatic |
| N1 | N2 | doub | 1.29Å | 1.31Å | Aromatic |
| N2 | C6 | sing | 1.34Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.47Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| F | C9 | sing | 1.35Å | 1.36Å | |
| C7 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| F1 | C11 | sing | 1.35Å | 1.36Å | |
| C11 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | F2 | sing | 1.35Å | 1.34Å | |
| C13 | C6 | doub | 1.37Å | 1.37Å | Aromatic |
| N | C13 | sing | 1.35Å | 1.35Å | Aromatic |
| O1 | C4 | sing | 1.43Å | 1.43Å | |
| C3 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C14 | sing | 1.43Å | 1.45Å | |
| C15 | C14 | sing | 1.53Å | 1.50Å | |
| O3 | C15 | sing | 1.43Å | 1.40Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C5 | sing | 1.53Å | 1.53Å | |
| O4 | C16 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | H19 | sing | 0.97Å | 0.95Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 112.1° | 114.0° |
| O | C | H5 | 109.5° | 109.5° |
| O | C | H6 | 109.5° | 109.5° |
| O | C | H7 | 109.5° | 109.5° |
| O | C1 | C2 | 112.8° | 109.5° |
| O | C1 | H8 | 108.6° | 109.5° |
| O | C1 | H9 | 108.6° | 109.4° |
| C1 | C2 | S | 116.5° | 109.5° |
| C1 | C2 | H10 | 107.7° | 109.5° |
| C1 | C2 | H11 | 107.7° | 109.5° |
| C2 | C1 | H8 | 108.6° | 109.5° |
| C2 | C1 | H9 | 108.6° | 109.5° |
| C2 | S | C3 | 99.6° | 103.0° |
| S | C2 | H10 | 107.7° | 109.5° |
| S | C2 | H11 | 107.7° | 109.5° |
| S | C3 | C4 | 111.3° | 109.5° |
| S | C3 | O2 | 107.7° | 109.5° |
| S | C3 | H | 106.5° | 109.5° |
| C3 | C4 | C5 | 106.4° | 109.2° |
| C3 | C4 | O1 | 110.9° | 109.6° |
| C4 | C3 | O2 | 110.8° | 109.4° |
| C3 | C4 | H1 | 109.8° | 109.5° |
| C4 | C3 | H | 109.5° | 109.5° |
| C4 | C5 | N | 112.5° | 109.6° |
| C5 | C4 | O1 | 108.7° | 109.5° |
| C4 | C5 | C16 | 112.7° | 109.0° |
| C5 | C4 | H1 | 109.7° | 109.5° |
| C4 | C5 | H2 | 106.6° | 109.5° |
| C5 | N | N1 | 120.1° | 125.7° |
| C5 | N | C13 | 129.0° | 125.8° |
| N | C5 | C16 | 110.7° | 109.5° |
| N | C5 | H2 | 107.4° | 109.6° |
| N | N1 | N2 | 106.9° | 110.5° |
| N1 | N | C13 | 110.8° | 108.5° |
| N1 | N2 | C6 | 109.2° | 108.8° |
| N2 | C6 | C7 | 122.1° | 126.9° |
| N2 | C6 | C13 | 107.8° | 106.2° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C6 | C7 | C10 | 119.9° | 120.1° |
| C7 | C6 | C13 | 130.1° | 126.9° |
| C7 | C8 | C9 | 119.1° | 119.9° |
| C8 | C7 | C10 | 119.8° | 119.9° |
| C7 | C8 | H12 | 120.4° | 120.1° |
| C8 | C9 | F | 120.1° | 120.0° |
| C8 | C9 | C12 | 121.6° | 120.1° |
| C9 | C8 | H12 | 120.5° | 120.0° |
| F | C9 | C12 | 118.2° | 119.9° |
| C7 | C10 | C11 | 119.0° | 119.9° |
| C7 | C10 | H13 | 120.5° | 120.0° |
| C10 | C11 | F1 | 119.7° | 119.9° |
| C10 | C11 | C12 | 121.8° | 120.1° |
| C11 | C10 | H13 | 120.5° | 120.1° |
| F1 | C11 | C12 | 118.5° | 120.0° |
| C11 | C12 | C9 | 118.6° | 120.1° |
| C11 | C12 | F2 | 121.6° | 120.0° |
| C9 | C12 | F2 | 119.6° | 119.9° |
| C6 | C13 | N | 105.1° | 106.0° |
| C6 | C13 | H14 | 127.4° | 127.0° |
| N | C13 | H14 | 127.4° | 127.0° |
| O1 | C4 | H1 | 111.2° | 109.5° |
| C4 | O1 | H15 | 109.5° | 114.0° |
| C3 | O2 | C14 | 112.0° | 114.1° |
| O2 | C3 | H | 111.0° | 109.5° |
| O2 | C14 | C15 | 107.9° | 109.5° |
| O2 | C14 | C16 | 109.6° | 109.4° |
| O2 | C14 | H3 | 109.8° | 109.4° |
| C14 | C15 | O3 | 110.8° | 109.5° |
| C15 | C14 | C16 | 111.8° | 109.5° |
| C14 | C15 | H16 | 109.1° | 109.4° |
| C14 | C15 | H17 | 109.1° | 109.5° |
| C15 | C14 | H3 | 109.0° | 109.5° |
| O3 | C15 | H16 | 109.1° | 109.5° |
| O3 | C15 | H17 | 109.1° | 109.5° |
| C15 | O3 | H18 | 109.5° | 113.9° |
| C14 | C16 | C5 | 108.6° | 109.2° |
| C14 | C16 | O4 | 111.0° | 109.5° |
| C14 | C16 | H4 | 109.0° | 109.5° |
| C16 | C14 | H3 | 108.7° | 109.5° |
| C5 | C16 | O4 | 109.0° | 109.5° |
| C16 | C5 | H2 | 106.6° | 109.6° |
| C5 | C16 | H4 | 108.9° | 109.5° |
| O4 | C16 | H4 | 110.3° | 109.6° |
| C16 | O4 | H19 | 109.5° | 114.0° |
| H16 | C15 | H17 | 109.5° | 109.4° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
| H5 | C | H7 | 109.4° | 109.4° |
| H6 | C | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 114.1° | 180.0° |
| C | O | C1 | H8 | 6.4° | 60.0° |
| C | O | C1 | H9 | 125.4° | 60.1° |
| O | C | H5 | H6 | 120.0° | 120.0° |
| O | C | H5 | H7 | 120.0° | 119.9° |
| O | C | H6 | H7 | 120.0° | 120.1° |
| O | C1 | C2 | H8 | 120.5° | 120.1° |
| O | C1 | C2 | H9 | 120.5° | 119.9° |
| O | C1 | C2 | S | 171.2° | 180.0° |
| O | C1 | C2 | H10 | 67.7° | 60.0° |
| O | C1 | C2 | H11 | 50.2° | 60.0° |
| O | C1 | H8 | H9 | 118.5° | 120.0° |
| C1 | O | C | H5 | 180.0° | 180.0° |
| C1 | O | C | H6 | 60.0° | 60.0° |
| C1 | O | C | H7 | 60.0° | 60.1° |
| C1 | C2 | S | H10 | 121.0° | 120.0° |
| C1 | C2 | S | H11 | 121.0° | 120.0° |
| C1 | C2 | S | C3 | 40.3° | 180.0° |
| C1 | C2 | H10 | H11 | 116.8° | 120.0° |
| C2 | C1 | H8 | H9 | 118.5° | 120.0° |
| C2 | S | C3 | C4 | 177.3° | 175.0° |
| C2 | S | C3 | O2 | 55.7° | 65.1° |
| C2 | S | C3 | H | 63.5° | 54.9° |
| S | C2 | H10 | H11 | 116.8° | 120.0° |
| S | C2 | C1 | H8 | 50.8° | 60.0° |
| S | C2 | C1 | H9 | 68.2° | 60.1° |
| S | C3 | C4 | O2 | 119.8° | 119.9° |
| S | C3 | C4 | H | 117.4° | 120.1° |
| S | C3 | C4 | C5 | 178.4° | 177.6° |
| S | C3 | C4 | O1 | 63.5° | 62.5° |
| S | C3 | O2 | H | 116.2° | 120.1° |
| S | C3 | O2 | C14 | 172.8° | 178.9° |
| S | C3 | C4 | H1 | 59.8° | 57.6° |
| C3 | S | C2 | H10 | 161.4° | 60.0° |
| C3 | S | C2 | H11 | 80.7° | 60.0° |
| C3 | C4 | C5 | O1 | 119.5° | 120.0° |
| C3 | C4 | C5 | H1 | 118.7° | 119.9° |
| C3 | C4 | C5 | N | 179.4° | 176.9° |
| C3 | C4 | O1 | H1 | 122.5° | 120.2° |
| C4 | C3 | O2 | H | 121.9° | 120.0° |
| C4 | C3 | O2 | C14 | 65.3° | 61.2° |
| C3 | C4 | C5 | C16 | 54.7° | 57.0° |
| C3 | C4 | C5 | H2 | 61.9° | 62.9° |
| C3 | C4 | O1 | H15 | 180.0° | 60.4° |
| C4 | C5 | N | C16 | 127.0° | 119.6° |
| C4 | C5 | N | H2 | 117.0° | 120.2° |
| C4 | C5 | N | N1 | 122.5° | 145.0° |
| C4 | C5 | N | C13 | 57.9° | 35.0° |
| C5 | C4 | O1 | H1 | 120.9° | 120.1° |
| C5 | C4 | C3 | O2 | 58.6° | 57.6° |
| C4 | C5 | C16 | C14 | 54.4° | 56.9° |
| C4 | C5 | C16 | H2 | 116.6° | 119.9° |
| C4 | C5 | C16 | O4 | 66.6° | 63.0° |
| C5 | C4 | O1 | H15 | 63.4° | 179.9° |
| C4 | C5 | C16 | H4 | 173.0° | 176.9° |
| C5 | C4 | C3 | H | 64.1° | 62.3° |
| C5 | N | N1 | C13 | 179.7° | 180.0° |
| C5 | N | N1 | N2 | 179.6° | 179.9° |
| C5 | N | C13 | C6 | 178.5° | 179.9° |
| N | C5 | C4 | O1 | 59.9° | 63.2° |
| N | C5 | C16 | C14 | 178.7° | 176.8° |
| N | C5 | C16 | H2 | 116.5° | 120.2° |
| N | C5 | C16 | O4 | 60.3° | 56.9° |
| N | C5 | C4 | H1 | 61.9° | 56.9° |
| C5 | N | C13 | H14 | 1.5° | 0.0° |
| N | C5 | C16 | H4 | 60.1° | 63.2° |
| N | N1 | N2 | C6 | 1.0° | 0.0° |
| N1 | N | C13 | C6 | 1.2° | 0.0° |
| N1 | N | C5 | C16 | 110.5° | 95.4° |
| N1 | N | C5 | H2 | 5.5° | 24.9° |
| N1 | N | C13 | H14 | 178.8° | 179.9° |
| N1 | N2 | C6 | C7 | 179.0° | 180.0° |
| N1 | N2 | C6 | C13 | 1.8° | 0.0° |
| N2 | N1 | N | C13 | 0.1° | 0.0° |
| N2 | C6 | C7 | C13 | 179.1° | 179.9° |
| N2 | C6 | C7 | C8 | 20.8° | 0.0° |
| N2 | C6 | C7 | C10 | 157.8° | 179.7° |
| N2 | C6 | C13 | N | 1.8° | 0.0° |
| N2 | C6 | C13 | H14 | 178.2° | 179.9° |
| C6 | C7 | C8 | C10 | 178.6° | 179.7° |
| C6 | C7 | C8 | C9 | 176.9° | 180.0° |
| C6 | C7 | C10 | C11 | 177.2° | 180.0° |
| C7 | C6 | C13 | N | 179.1° | 180.0° |
| C6 | C7 | C8 | H12 | 3.1° | 0.1° |
| C6 | C7 | C10 | H13 | 2.7° | 0.0° |
| C7 | C6 | C13 | H14 | 1.0° | 0.1° |
| C7 | C8 | C9 | H12 | 180.0° | 179.9° |
| C7 | C8 | C9 | F | 179.2° | 180.0° |
| C8 | C7 | C10 | C11 | 1.4° | 0.3° |
| C7 | C8 | C9 | C12 | 0.6° | 0.0° |
| C8 | C7 | C6 | C13 | 158.2° | 180.0° |
| C8 | C7 | C10 | H13 | 178.6° | 179.7° |
| C8 | C9 | F | C12 | 179.8° | 180.0° |
| C9 | C8 | C7 | C10 | 1.7° | 0.3° |
| C8 | C9 | C12 | C11 | 1.0° | 0.3° |
| C8 | C9 | C12 | F2 | 176.5° | 180.0° |
| F | C9 | C12 | C11 | 179.3° | 179.7° |
| F | C9 | C12 | F2 | 3.7° | 0.0° |
| F | C9 | C8 | H12 | 0.8° | 0.1° |
| C7 | C10 | C11 | H13 | 180.0° | 179.9° |
| C7 | C10 | C11 | F1 | 179.9° | 180.0° |
| C7 | C10 | C11 | C12 | 0.2° | 0.1° |
| C10 | C7 | C6 | C13 | 23.2° | 0.3° |
| C10 | C7 | C8 | H12 | 178.3° | 179.8° |
| C10 | C11 | F1 | C12 | 179.9° | 179.9° |
| C10 | C11 | C12 | C9 | 1.3° | 0.4° |
| C10 | C11 | C12 | F2 | 176.8° | 179.9° |
| F1 | C11 | C12 | C9 | 178.7° | 179.7° |
| F1 | C11 | C12 | F2 | 3.3° | 0.0° |
| F1 | C11 | C10 | H13 | 0.1° | 0.1° |
| C11 | C12 | C9 | F2 | 175.5° | 179.7° |
| C12 | C11 | C10 | H13 | 179.8° | 180.0° |
| C12 | C9 | C8 | H12 | 179.4° | 179.9° |
| C6 | C13 | N | H14 | 180.0° | 179.9° |
| C13 | N | C5 | C16 | 69.2° | 84.6° |
| C13 | N | C5 | H2 | 174.9° | 155.2° |
| O1 | C4 | C3 | O2 | 176.7° | 177.5° |
| O1 | C4 | C5 | C16 | 174.2° | 176.9° |
| O1 | C4 | C5 | H2 | 57.5° | 57.0° |
| O1 | C4 | C3 | H | 53.9° | 57.6° |
| C3 | O2 | C14 | C15 | 175.1° | 178.8° |
| C3 | O2 | C14 | C16 | 62.9° | 61.1° |
| O2 | C3 | C4 | H1 | 60.0° | 62.3° |
| C3 | O2 | C14 | H3 | 56.4° | 58.8° |
| O2 | C14 | C15 | C16 | 120.6° | 120.0° |
| O2 | C14 | C15 | H3 | 119.2° | 120.0° |
| O2 | C14 | C15 | O3 | 65.5° | 65.0° |
| O2 | C14 | C16 | H3 | 119.9° | 119.9° |
| O2 | C14 | C16 | C5 | 55.7° | 57.5° |
| O2 | C14 | C16 | O4 | 64.1° | 62.4° |
| O2 | C14 | C15 | H16 | 174.3° | 174.9° |
| O2 | C14 | C15 | H17 | 54.7° | 55.0° |
| O2 | C14 | C16 | H4 | 174.2° | 177.5° |
| C14 | O2 | C3 | H | 56.6° | 58.8° |
| C14 | C15 | O3 | H16 | 120.2° | 120.0° |
| C14 | C15 | O3 | H17 | 120.2° | 120.0° |
| C15 | C14 | C16 | H3 | 120.4° | 120.0° |
| C15 | C14 | C16 | C5 | 175.3° | 177.6° |
| C15 | C14 | C16 | O4 | 55.6° | 57.7° |
| C14 | C15 | H16 | H17 | 119.4° | 119.9° |
| C15 | C14 | C16 | H4 | 66.1° | 62.5° |
| C14 | C15 | O3 | H18 | 180.0° | 180.0° |
| O3 | C15 | C14 | C16 | 173.9° | 175.0° |
| O3 | C15 | H16 | H17 | 119.4° | 120.1° |
| O3 | C15 | C14 | H3 | 53.7° | 55.0° |
| C14 | C16 | C5 | O4 | 121.0° | 119.9° |
| C14 | C16 | C5 | H4 | 118.6° | 119.9° |
| C14 | C16 | O4 | H4 | 121.0° | 120.2° |
| C14 | C16 | C5 | H2 | 62.2° | 62.9° |
| C16 | C14 | C15 | H16 | 53.6° | 54.9° |
| C16 | C14 | C15 | H17 | 65.9° | 65.0° |
| C14 | C16 | O4 | H19 | 180.0° | 60.3° |
| C5 | C16 | O4 | H4 | 119.5° | 120.2° |
| C16 | C5 | C4 | H1 | 64.0° | 62.9° |
| C5 | C16 | O4 | H19 | 60.5° | 180.0° |
| C5 | C16 | C14 | H3 | 64.3° | 62.4° |
| O4 | C16 | C5 | H2 | 176.8° | 177.2° |
| O4 | C16 | C14 | H3 | 176.0° | 177.7° |
| H1 | C4 | C5 | H2 | 179.4° | 177.1° |
| H1 | C4 | O1 | H15 | 57.5° | 59.8° |
| H1 | C4 | C3 | H | 177.2° | 177.7° |
| H2 | C5 | C16 | H4 | 56.4° | 57.0° |
| H16 | C15 | C14 | H3 | 66.6° | 65.1° |
| H16 | C15 | O3 | H18 | 59.7° | 60.0° |
| H17 | C15 | C14 | H3 | 173.9° | 175.0° |
| H17 | C15 | O3 | H18 | 59.8° | 60.0° |
| H4 | C16 | O4 | H19 | 59.0° | 59.8° |
| H4 | C16 | C14 | H3 | 54.3° | 57.6° |
| H10 | C2 | C1 | H8 | 171.8° | 180.0° |
| H10 | C2 | C1 | H9 | 52.8° | 60.0° |
| H11 | C2 | C1 | H8 | 70.3° | 60.0° |
| H11 | C2 | C1 | H9 | 170.7° | 180.0° |
| H5 | C | H6 | H7 | 120.0° | 119.9° |
