A1CGR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.55Å | 1.53Å | |
| C16 | C17 | sing | 1.54Å | 1.51Å | |
| C19 | C15 | sing | 1.55Å | 1.51Å | |
| C19 | O18 | sing | 1.44Å | 1.42Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C17 | O18 | sing | 1.45Å | 1.43Å | |
| C14 | N13 | sing | 1.47Å | 1.46Å | |
| N13 | C11 | sing | 1.35Å | 1.35Å | |
| C11 | N10 | sing | 1.35Å | 1.36Å | |
| C11 | O12 | doub | 1.22Å | 1.23Å | |
| N10 | C9 | sing | 1.47Å | 1.46Å | |
| O4 | S2 | doub | 1.42Å | 1.44Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C20 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| S2 | C5 | sing | 1.76Å | 1.77Å | |
| S2 | O3 | doub | 1.42Å | 1.43Å | |
| S2 | C1 | sing | 1.81Å | 1.75Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N10 | H13 | sing | 0.97Å | 1.00Å | |
| N13 | H14 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 103.3° | 104.1° |
| C16 | C15 | C19 | 101.4° | 104.2° |
| C16 | C15 | C14 | 113.9° | 110.5° |
| C16 | C15 | H3 | 110.2° | 110.5° |
| C15 | C16 | H17 | 111.0° | 110.5° |
| C15 | C16 | H18 | 111.0° | 110.5° |
| C16 | C17 | O18 | 108.2° | 104.8° |
| C16 | C17 | H4 | 109.8° | 110.5° |
| C16 | C17 | H5 | 109.8° | 110.4° |
| C17 | C16 | H17 | 111.0° | 110.5° |
| C17 | C16 | H18 | 111.0° | 110.5° |
| C15 | C19 | O18 | 104.8° | 104.8° |
| C19 | C15 | C14 | 110.4° | 110.5° |
| C19 | C15 | H3 | 110.4° | 110.6° |
| C15 | C19 | H19 | 110.7° | 110.4° |
| C15 | C19 | H20 | 110.6° | 110.3° |
| C19 | O18 | C17 | 107.2° | 105.3° |
| O18 | C19 | H19 | 110.6° | 110.4° |
| O18 | C19 | H20 | 110.6° | 110.4° |
| C15 | C14 | N13 | 113.2° | 109.4° |
| C14 | C15 | H3 | 110.3° | 110.5° |
| C15 | C14 | H15 | 108.5° | 109.5° |
| C15 | C14 | H16 | 108.5° | 109.5° |
| O18 | C17 | H4 | 109.8° | 110.4° |
| O18 | C17 | H5 | 109.8° | 110.4° |
| C14 | N13 | C11 | 121.9° | 120.0° |
| C14 | N13 | H14 | 119.0° | 120.0° |
| N13 | C14 | H15 | 108.5° | 109.5° |
| N13 | C14 | H16 | 108.5° | 109.5° |
| N13 | C11 | N10 | 115.7° | 120.0° |
| N13 | C11 | O12 | 121.9° | 120.0° |
| C11 | N13 | H14 | 119.1° | 120.0° |
| N10 | C11 | O12 | 122.4° | 120.0° |
| C11 | N10 | C9 | 122.5° | 120.0° |
| C11 | N10 | H13 | 118.7° | 120.0° |
| N10 | C9 | C8 | 112.9° | 109.5° |
| N10 | C9 | H11 | 108.6° | 109.4° |
| N10 | C9 | H12 | 108.6° | 109.5° |
| C9 | N10 | H13 | 118.7° | 120.0° |
| O4 | S2 | C5 | 108.1° | 104.2° |
| O4 | S2 | O3 | 118.0° | 121.1° |
| O4 | S2 | C1 | 108.7° | 110.5° |
| C9 | C8 | C20 | 120.6° | 120.0° |
| C9 | C8 | C7 | 120.5° | 120.0° |
| C8 | C9 | H11 | 108.6° | 109.5° |
| C8 | C9 | H12 | 108.6° | 109.5° |
| C8 | C20 | C21 | 121.2° | 120.0° |
| C20 | C8 | C7 | 118.5° | 120.0° |
| C8 | C20 | H6 | 119.4° | 120.0° |
| C20 | C21 | C5 | 119.3° | 120.0° |
| C21 | C20 | H6 | 119.4° | 120.0° |
| C20 | C21 | H7 | 120.4° | 120.0° |
| C8 | C7 | C6 | 121.1° | 120.0° |
| C8 | C7 | H2 | 119.4° | 120.0° |
| C21 | C5 | S2 | 119.5° | 120.0° |
| C21 | C5 | C6 | 120.5° | 120.0° |
| C5 | C21 | H7 | 120.3° | 120.0° |
| C5 | S2 | O3 | 108.1° | 104.2° |
| C5 | S2 | C1 | 104.5° | 104.5° |
| S2 | C5 | C6 | 119.5° | 120.0° |
| O3 | S2 | C1 | 108.6° | 110.5° |
| S2 | C1 | H8 | 109.5° | 109.4° |
| S2 | C1 | H9 | 109.5° | 109.5° |
| S2 | C1 | H10 | 109.4° | 109.4° |
| C7 | C6 | C5 | 119.3° | 120.0° |
| C7 | C6 | H1 | 120.3° | 120.0° |
| C6 | C7 | H2 | 119.4° | 120.0° |
| C5 | C6 | H1 | 120.3° | 120.0° |
| H4 | C17 | H5 | 109.5° | 110.3° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 110.5° |
| H19 | C19 | H20 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H17 | 119.0° | 118.7° |
| C15 | C16 | C17 | H18 | 119.0° | 118.6° |
| C16 | C15 | C19 | C14 | 121.0° | 118.7° |
| C16 | C15 | C19 | H3 | 116.8° | 118.7° |
| C16 | C15 | C19 | O18 | 39.0° | 23.9° |
| C16 | C15 | C14 | H3 | 124.4° | 122.6° |
| C15 | C16 | C17 | O18 | 8.1° | 24.0° |
| C16 | C15 | C14 | N13 | 64.6° | 176.9° |
| C15 | C16 | C17 | H4 | 128.0° | 142.8° |
| C15 | C16 | C17 | H5 | 111.7° | 94.9° |
| C16 | C15 | C14 | H15 | 174.9° | 63.1° |
| C16 | C15 | C14 | H16 | 56.0° | 56.9° |
| C15 | C16 | H17 | H18 | 122.9° | 122.7° |
| C16 | C15 | C19 | H19 | 158.2° | 94.9° |
| C16 | C15 | C19 | H20 | 80.3° | 142.7° |
| C17 | C16 | C15 | C19 | 27.8° | 0.1° |
| C16 | C17 | O18 | C19 | 16.7° | 40.5° |
| C17 | C16 | C15 | C14 | 90.7° | 118.6° |
| C16 | C17 | O18 | H4 | 119.8° | 118.9° |
| C16 | C17 | O18 | H5 | 119.8° | 118.8° |
| C17 | C16 | C15 | H3 | 144.7° | 118.8° |
| C16 | C17 | H4 | H5 | 120.6° | 122.4° |
| C17 | C16 | H17 | H18 | 122.8° | 122.6° |
| C15 | C19 | O18 | H19 | 119.3° | 118.8° |
| C15 | C19 | O18 | H20 | 119.3° | 118.8° |
| C19 | C15 | C14 | H3 | 122.3° | 122.7° |
| C15 | C19 | O18 | C17 | 35.2° | 40.4° |
| C19 | C15 | C14 | N13 | 177.9° | 68.3° |
| C19 | C15 | C14 | H15 | 61.6° | 51.7° |
| C19 | C15 | C14 | H16 | 57.3° | 171.7° |
| C19 | C15 | C16 | H17 | 91.2° | 118.6° |
| C19 | C15 | C16 | H18 | 146.8° | 118.7° |
| C15 | C19 | H19 | H20 | 122.2° | 122.3° |
| O18 | C19 | C15 | C14 | 82.0° | 142.6° |
| O18 | C19 | C15 | H3 | 155.7° | 94.8° |
| C19 | O18 | C17 | H4 | 103.1° | 159.4° |
| C19 | O18 | C17 | H5 | 136.5° | 78.4° |
| O18 | C19 | H19 | H20 | 122.1° | 122.4° |
| C15 | C14 | N13 | H15 | 120.6° | 120.0° |
| C15 | C14 | N13 | H16 | 120.5° | 120.0° |
| C15 | C14 | N13 | C11 | 148.7° | 180.0° |
| C15 | C14 | N13 | H14 | 31.3° | 0.0° |
| C15 | C14 | H15 | H16 | 118.3° | 120.0° |
| C14 | C15 | C16 | H17 | 150.3° | 122.7° |
| C14 | C15 | C16 | H18 | 28.3° | 0.0° |
| C14 | C15 | C19 | H19 | 37.2° | 23.8° |
| C14 | C15 | C19 | H20 | 158.7° | 98.6° |
| O18 | C17 | H4 | H5 | 120.6° | 122.3° |
| O18 | C17 | C16 | H17 | 110.9° | 94.7° |
| O18 | C17 | C16 | H18 | 127.2° | 142.6° |
| C17 | O18 | C19 | H19 | 154.5° | 78.5° |
| C17 | O18 | C19 | H20 | 84.1° | 159.2° |
| C14 | N13 | C11 | H14 | 180.0° | 179.9° |
| C14 | N13 | C11 | N10 | 177.9° | 180.0° |
| C14 | N13 | C11 | O12 | 2.7° | 0.1° |
| N13 | C14 | C15 | H3 | 59.9° | 54.3° |
| N13 | C14 | H15 | H16 | 118.3° | 120.0° |
| N13 | C11 | N10 | O12 | 179.4° | 179.9° |
| N13 | C11 | N10 | C9 | 175.2° | 180.0° |
| N13 | C11 | N10 | H13 | 4.8° | 0.0° |
| C11 | N13 | C14 | H15 | 90.8° | 60.0° |
| C11 | N13 | C14 | H16 | 28.1° | 60.0° |
| C11 | N10 | C9 | H13 | 180.0° | 180.0° |
| C11 | N10 | C9 | C8 | 98.2° | 180.0° |
| C11 | N10 | C9 | H11 | 141.3° | 60.1° |
| C11 | N10 | C9 | H12 | 22.4° | 59.9° |
| N10 | C11 | N13 | H14 | 2.1° | 0.1° |
| O12 | C11 | N10 | C9 | 5.4° | 0.1° |
| O12 | C11 | N10 | H13 | 174.6° | 180.0° |
| O12 | C11 | N13 | H14 | 177.3° | 180.0° |
| N10 | C9 | C8 | H11 | 120.5° | 119.9° |
| N10 | C9 | C8 | H12 | 120.5° | 120.0° |
| N10 | C9 | C8 | C20 | 111.1° | 90.0° |
| N10 | C9 | C8 | C7 | 62.1° | 90.0° |
| N10 | C9 | H11 | H12 | 118.4° | 120.0° |
| O4 | S2 | C5 | C21 | 108.2° | 153.7° |
| O4 | S2 | C5 | O3 | 128.8° | 127.9° |
| O4 | S2 | C5 | C1 | 115.6° | 116.1° |
| O4 | S2 | O3 | C1 | 124.2° | 131.6° |
| O4 | S2 | C5 | C6 | 63.3° | 26.1° |
| O4 | S2 | C1 | H8 | 180.0° | 171.6° |
| O4 | S2 | C1 | H9 | 60.0° | 68.5° |
| O4 | S2 | C1 | H10 | 60.0° | 51.6° |
| C9 | C8 | C20 | C7 | 173.3° | 180.0° |
| C9 | C8 | C20 | C21 | 173.0° | 180.0° |
| C9 | C8 | C7 | C6 | 173.0° | 179.9° |
| C9 | C8 | C7 | H2 | 7.0° | 0.1° |
| C9 | C8 | C20 | H6 | 7.0° | 0.0° |
| C8 | C9 | H11 | H12 | 118.4° | 120.1° |
| C8 | C9 | N10 | H13 | 81.8° | 0.0° |
| C8 | C20 | C21 | H6 | 180.0° | 179.9° |
| C8 | C20 | C21 | C5 | 0.1° | 0.0° |
| C20 | C8 | C7 | C6 | 0.3° | 0.1° |
| C20 | C8 | C7 | H2 | 179.7° | 180.0° |
| C8 | C20 | C21 | H7 | 179.9° | 180.0° |
| C20 | C8 | C9 | H11 | 9.4° | 29.9° |
| C20 | C8 | C9 | H12 | 128.4° | 150.0° |
| C21 | C20 | C8 | C7 | 0.3° | 0.1° |
| C20 | C21 | C5 | H7 | 180.0° | 180.0° |
| C20 | C21 | C5 | S2 | 170.8° | 179.8° |
| C20 | C21 | C5 | C6 | 0.7° | 0.0° |
| C8 | C7 | C6 | H2 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 0.3° | 0.1° |
| C8 | C7 | C6 | H1 | 179.7° | 180.0° |
| C7 | C8 | C20 | H6 | 179.7° | 180.0° |
| C7 | C8 | C9 | H11 | 177.4° | 150.1° |
| C7 | C8 | C9 | H12 | 58.5° | 30.0° |
| C21 | C5 | S2 | C6 | 171.6° | 179.8° |
| C21 | C5 | S2 | O3 | 20.6° | 25.8° |
| C21 | C5 | S2 | C1 | 136.2° | 90.3° |
| C21 | C5 | C6 | C7 | 0.7° | 0.1° |
| C21 | C5 | C6 | H1 | 179.3° | 180.0° |
| C5 | C21 | C20 | H6 | 179.9° | 179.9° |
| C5 | S2 | O3 | C1 | 112.8° | 111.7° |
| S2 | C5 | C6 | C7 | 170.8° | 179.7° |
| S2 | C5 | C6 | H1 | 9.2° | 0.2° |
| S2 | C5 | C21 | H7 | 9.2° | 0.3° |
| C5 | S2 | C1 | H8 | 64.8° | 60.0° |
| C5 | S2 | C1 | H9 | 55.2° | 179.9° |
| C5 | S2 | C1 | H10 | 175.2° | 60.0° |
| O3 | S2 | C5 | C6 | 167.8° | 154.0° |
| O3 | S2 | C1 | H8 | 50.4° | 51.6° |
| O3 | S2 | C1 | H9 | 170.5° | 68.3° |
| O3 | S2 | C1 | H10 | 69.6° | 171.6° |
| C1 | S2 | C5 | C6 | 52.3° | 89.9° |
| S2 | C1 | H8 | H9 | 120.0° | 120.0° |
| S2 | C1 | H8 | H10 | 120.0° | 119.9° |
| S2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C7 | C6 | C5 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | H2 | 179.8° | 180.0° |
| C6 | C5 | C21 | H7 | 179.3° | 180.0° |
| H1 | C6 | C7 | H2 | 0.3° | 0.1° |
| H3 | C15 | C14 | H15 | 60.7° | 174.3° |
| H3 | C15 | C14 | H16 | 179.6° | 65.7° |
| H3 | C15 | C16 | H17 | 25.7° | 0.1° |
| H3 | C15 | C16 | H18 | 96.3° | 122.6° |
| H3 | C15 | C19 | H19 | 85.0° | 146.4° |
| H3 | C15 | C19 | H20 | 36.5° | 24.0° |
| H4 | C17 | C16 | H17 | 8.9° | 24.1° |
| H4 | C17 | C16 | H18 | 113.0° | 98.6° |
| H5 | C17 | C16 | H17 | 129.3° | 146.4° |
| H5 | C17 | C16 | H18 | 7.4° | 23.8° |
| H6 | C20 | C21 | H7 | 0.1° | 0.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.1° |
| H11 | C9 | N10 | H13 | 38.7° | 120.0° |
| H12 | C9 | N10 | H13 | 157.7° | 120.0° |
| H14 | N13 | C14 | H15 | 89.2° | 120.0° |
| H14 | N13 | C14 | H16 | 151.9° | 120.1° |
