A1CQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | sing | 1.43Å | 1.42Å | |
| C23 | N24 | doub | 1.32Å | 1.33Å | Aromatic |
| C23 | N22 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C10 | sing | 1.54Å | 1.53Å | |
| C12 | C14 | sing | 1.54Å | 1.52Å | |
| N24 | C3 | sing | 1.33Å | 1.33Å | Aromatic |
| N22 | C7 | doub | 1.33Å | 1.33Å | Aromatic |
| O19 | P17 | doub | 1.48Å | 1.51Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C15 | O16 | sing | 1.43Å | 1.44Å | |
| C1 | S2 | sing | 1.81Å | 1.79Å | |
| C10 | O11 | sing | 1.43Å | 1.42Å | |
| C10 | C9 | sing | 1.55Å | 1.53Å | |
| C14 | O21 | sing | 1.44Å | 1.44Å | |
| O16 | P17 | sing | 1.61Å | 1.62Å | |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | S2 | sing | 1.76Å | 1.75Å | |
| C7 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
| C7 | N8 | sing | 1.37Å | 1.37Å | Aromatic |
| P17 | O18 | sing | 1.61Å | 1.51Å | |
| P17 | O20 | sing | 1.61Å | 1.51Å | |
| C4 | N5 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | O21 | sing | 1.44Å | 1.42Å | |
| C9 | N8 | sing | 1.46Å | 1.46Å | |
| N8 | C6 | sing | 1.36Å | 1.37Å | Aromatic |
| N5 | C6 | doub | 1.30Å | 1.31Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| O11 | H7 | sing | 0.97Å | 0.95Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| O13 | H9 | sing | 0.97Å | 0.95Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| O18 | H13 | sing | 0.97Å | 0.95Å | |
| O20 | H14 | sing | 0.97Å | 0.95Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C12 | C10 | 110.8° | 110.5° |
| O13 | C12 | C14 | 110.3° | 110.6° |
| O13 | C12 | H8 | 112.0° | 110.6° |
| C12 | O13 | H9 | 109.5° | 114.0° |
| N24 | C23 | N22 | 128.8° | 122.4° |
| C23 | N24 | C3 | 117.9° | 121.2° |
| N24 | C23 | H15 | 115.6° | 118.8° |
| C23 | N22 | C7 | 111.4° | 120.7° |
| N22 | C23 | H15 | 115.6° | 118.8° |
| C10 | C12 | C14 | 102.4° | 104.1° |
| C12 | C10 | O11 | 111.2° | 110.5° |
| C12 | C10 | C9 | 102.3° | 104.1° |
| C12 | C10 | H6 | 110.8° | 110.7° |
| C10 | C12 | H8 | 110.4° | 110.4° |
| C12 | C14 | C15 | 115.2° | 110.4° |
| C12 | C14 | O21 | 105.3° | 104.8° |
| C14 | C12 | H8 | 110.5° | 110.5° |
| C12 | C14 | H10 | 108.6° | 110.3° |
| N24 | C3 | C4 | 119.3° | 118.4° |
| N24 | C3 | S2 | 120.3° | 120.8° |
| N22 | C7 | C4 | 126.4° | 119.1° |
| N22 | C7 | N8 | 127.8° | 134.9° |
| O19 | P17 | O16 | 104.6° | 109.5° |
| O19 | P17 | O18 | 112.7° | 109.5° |
| O19 | P17 | O20 | 113.1° | 109.5° |
| C14 | C15 | O16 | 108.6° | 109.5° |
| C15 | C14 | O21 | 109.3° | 110.4° |
| C15 | C14 | H10 | 108.8° | 110.4° |
| C14 | C15 | H11 | 109.7° | 109.5° |
| C14 | C15 | H12 | 109.7° | 109.4° |
| C15 | O16 | P17 | 120.3° | 123.0° |
| O16 | C15 | H11 | 109.7° | 109.5° |
| O16 | C15 | H12 | 109.7° | 109.5° |
| C1 | S2 | C3 | 102.1° | 100.0° |
| S2 | C1 | H2 | 109.5° | 109.4° |
| S2 | C1 | H3 | 109.5° | 109.5° |
| S2 | C1 | H4 | 109.4° | 109.5° |
| O11 | C10 | C9 | 108.7° | 110.5° |
| O11 | C10 | H6 | 112.5° | 110.5° |
| C10 | O11 | H7 | 109.5° | 114.0° |
| C10 | C9 | O21 | 106.7° | 104.8° |
| C10 | C9 | N8 | 116.7° | 110.3° |
| C10 | C9 | H5 | 107.7° | 110.5° |
| C9 | C10 | H6 | 110.9° | 110.5° |
| C14 | O21 | C9 | 110.8° | 105.3° |
| O21 | C14 | H10 | 109.6° | 110.4° |
| O16 | P17 | O18 | 105.1° | 109.5° |
| O16 | P17 | O20 | 107.7° | 109.5° |
| C4 | C3 | S2 | 120.3° | 120.8° |
| C3 | C4 | C7 | 116.2° | 118.2° |
| C3 | C4 | N5 | 133.1° | 134.7° |
| C4 | C7 | N8 | 105.8° | 106.0° |
| C7 | C4 | N5 | 110.7° | 107.1° |
| C7 | N8 | C9 | 130.2° | 126.3° |
| C7 | N8 | C6 | 105.7° | 107.4° |
| O18 | P17 | O20 | 112.9° | 109.5° |
| P17 | O18 | H13 | 109.5° | 114.0° |
| P17 | O20 | H14 | 109.5° | 114.0° |
| C4 | N5 | C6 | 103.7° | 109.5° |
| O21 | C9 | N8 | 107.7° | 110.4° |
| O21 | C9 | H5 | 109.2° | 110.4° |
| C9 | N8 | C6 | 124.1° | 126.3° |
| N8 | C9 | H5 | 108.5° | 110.3° |
| N8 | C6 | N5 | 114.1° | 109.9° |
| N8 | C6 | H1 | 123.0° | 125.0° |
| N5 | C6 | H1 | 122.9° | 125.0° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | C10 | C14 | 117.7° | 118.7° |
| O13 | C12 | C10 | H8 | 124.6° | 122.7° |
| O13 | C12 | C14 | H8 | 124.4° | 122.7° |
| O13 | C12 | C14 | C15 | 90.1° | 98.5° |
| O13 | C12 | C10 | O11 | 36.4° | 0.1° |
| O13 | C12 | C10 | C9 | 152.2° | 118.7° |
| O13 | C12 | C14 | O21 | 149.4° | 142.6° |
| O13 | C12 | C10 | H6 | 89.5° | 122.6° |
| O13 | C12 | C14 | H10 | 32.1° | 23.8° |
| N24 | C23 | N22 | H15 | 180.0° | 179.9° |
| N24 | C23 | N22 | C7 | 0.0° | 0.1° |
| C23 | N24 | C3 | C4 | 0.0° | 0.1° |
| C23 | N24 | C3 | S2 | 180.0° | 179.9° |
| N22 | C23 | N24 | C3 | 0.1° | 0.1° |
| C23 | N22 | C7 | C4 | 0.2° | 0.1° |
| C23 | N22 | C7 | N8 | 179.4° | 179.9° |
| C10 | C12 | C14 | H8 | 117.6° | 118.6° |
| C10 | C12 | C14 | C15 | 151.9° | 142.8° |
| C12 | C10 | O11 | C9 | 111.8° | 114.6° |
| C12 | C10 | O11 | H6 | 125.0° | 122.8° |
| C12 | C10 | C9 | H6 | 118.2° | 118.9° |
| C10 | C12 | C14 | O21 | 31.4° | 23.9° |
| C12 | C10 | C9 | O21 | 26.3° | 24.0° |
| C12 | C10 | C9 | N8 | 94.2° | 142.8° |
| C12 | C10 | C9 | H5 | 143.5° | 94.9° |
| C12 | C10 | O11 | H7 | 180.0° | 65.4° |
| C10 | C12 | O13 | H9 | 180.0° | 61.4° |
| C10 | C12 | C14 | H10 | 85.9° | 94.9° |
| C12 | C14 | C15 | O21 | 118.2° | 115.4° |
| C12 | C14 | C15 | H10 | 122.1° | 122.3° |
| C12 | C14 | C15 | O16 | 142.4° | 175.0° |
| C14 | C12 | C10 | O11 | 81.3° | 118.6° |
| C14 | C12 | C10 | C9 | 34.6° | 0.1° |
| C12 | C14 | O21 | H10 | 116.6° | 118.8° |
| C12 | C14 | O21 | C9 | 15.6° | 40.5° |
| C14 | C12 | C10 | H6 | 152.8° | 118.7° |
| C14 | C12 | O13 | H9 | 67.2° | 176.1° |
| C12 | C14 | C15 | H11 | 22.6° | 54.9° |
| C12 | C14 | C15 | H12 | 97.7° | 65.0° |
| N24 | C3 | S2 | C1 | 5.0° | 0.0° |
| N24 | C3 | C4 | S2 | 180.0° | 179.9° |
| N24 | C3 | C4 | C7 | 0.1° | 0.1° |
| N24 | C3 | C4 | N5 | 179.4° | 179.9° |
| C3 | N24 | C23 | H15 | 179.9° | 180.0° |
| N22 | C7 | C4 | C3 | 0.2° | 0.1° |
| N22 | C7 | C4 | N8 | 179.6° | 179.9° |
| N22 | C7 | C4 | N5 | 179.7° | 179.9° |
| N22 | C7 | N8 | C9 | 1.7° | 0.2° |
| N22 | C7 | N8 | C6 | 179.7° | 179.9° |
| C7 | N22 | C23 | H15 | 180.0° | 180.0° |
| O19 | P17 | O16 | C15 | 71.4° | 55.0° |
| O19 | P17 | O16 | O18 | 118.9° | 120.0° |
| O19 | P17 | O16 | O20 | 120.6° | 120.0° |
| O19 | P17 | O18 | O20 | 129.7° | 120.0° |
| O19 | P17 | O18 | H13 | 0.0° | 180.0° |
| O19 | P17 | O20 | H14 | 0.0° | 60.0° |
| C14 | C15 | O16 | H11 | 119.9° | 120.1° |
| C14 | C15 | O16 | H12 | 119.9° | 119.9° |
| C15 | C14 | O21 | H10 | 119.1° | 122.3° |
| C14 | C15 | O16 | P17 | 152.7° | 180.0° |
| C15 | C14 | O21 | C9 | 139.9° | 159.4° |
| C15 | C14 | C12 | H8 | 34.3° | 24.2° |
| C14 | C15 | H11 | H12 | 120.4° | 120.0° |
| O16 | C15 | C14 | O21 | 99.3° | 69.6° |
| C15 | O16 | P17 | O18 | 169.7° | 65.0° |
| C15 | O16 | P17 | O20 | 49.2° | 175.0° |
| O16 | C15 | C14 | H10 | 20.3° | 52.8° |
| O16 | C15 | H11 | H12 | 120.4° | 120.0° |
| C1 | S2 | C3 | C4 | 175.0° | 180.0° |
| S2 | C1 | H2 | H3 | 120.0° | 119.9° |
| S2 | C1 | H2 | H4 | 120.0° | 120.0° |
| S2 | C1 | H3 | H4 | 120.0° | 120.0° |
| O11 | C10 | C9 | H6 | 124.1° | 122.6° |
| O11 | C10 | C9 | O21 | 91.3° | 142.6° |
| O11 | C10 | C9 | N8 | 148.2° | 98.6° |
| O11 | C10 | C9 | H5 | 25.8° | 23.7° |
| O11 | C10 | C12 | H8 | 161.0° | 122.7° |
| C10 | C9 | O21 | C14 | 7.0° | 40.5° |
| C10 | C9 | N8 | C7 | 17.8° | 88.2° |
| C10 | C9 | O21 | N8 | 126.1° | 118.8° |
| C10 | C9 | O21 | H5 | 116.2° | 118.9° |
| C10 | C9 | N8 | H5 | 121.9° | 122.3° |
| C10 | C9 | N8 | C6 | 164.6° | 92.1° |
| C9 | C10 | O11 | H7 | 68.2° | 180.0° |
| C9 | C10 | C12 | H8 | 83.1° | 118.7° |
| C14 | O21 | C9 | N8 | 119.1° | 159.3° |
| C14 | O21 | C9 | H5 | 123.1° | 78.4° |
| O21 | C14 | C12 | H8 | 86.2° | 94.6° |
| O21 | C14 | C15 | H11 | 140.8° | 170.3° |
| O21 | C14 | C15 | H12 | 20.6° | 50.4° |
| O16 | P17 | O18 | O20 | 117.0° | 120.0° |
| P17 | O16 | C15 | H11 | 87.5° | 60.0° |
| P17 | O16 | C15 | H12 | 32.8° | 60.0° |
| O16 | P17 | O18 | H13 | 113.4° | 60.0° |
| O16 | P17 | O20 | H14 | 115.1° | 180.0° |
| C3 | C4 | C7 | N5 | 179.4° | 179.9° |
| C3 | C4 | C7 | N8 | 179.4° | 179.8° |
| C3 | C4 | N5 | C6 | 179.3° | 180.0° |
| S2 | C3 | C4 | C7 | 179.9° | 179.8° |
| S2 | C3 | C4 | N5 | 0.6° | 0.0° |
| C3 | S2 | C1 | H2 | 180.0° | 60.0° |
| C3 | S2 | C1 | H3 | 60.0° | 60.0° |
| C3 | S2 | C1 | H4 | 60.0° | 180.0° |
| C4 | C7 | N8 | C9 | 177.9° | 180.0° |
| C4 | C7 | N8 | C6 | 0.0° | 0.2° |
| C7 | C4 | N5 | C6 | 0.0° | 0.2° |
| N8 | C7 | C4 | N5 | 0.0° | 0.0° |
| C7 | N8 | C9 | O21 | 102.1° | 156.4° |
| C7 | N8 | C9 | C6 | 177.6° | 179.7° |
| C7 | N8 | C6 | N5 | 0.0° | 0.3° |
| C7 | N8 | C6 | H1 | 180.0° | 180.0° |
| C7 | N8 | C9 | H5 | 139.7° | 34.1° |
| O18 | P17 | O20 | H14 | 129.5° | 60.0° |
| O20 | P17 | O18 | H13 | 129.6° | 60.0° |
| C4 | N5 | C6 | N8 | 0.0° | 0.3° |
| C4 | N5 | C6 | H1 | 180.0° | 180.0° |
| O21 | C9 | N8 | H5 | 118.1° | 122.3° |
| O21 | C9 | N8 | C6 | 75.4° | 23.3° |
| O21 | C9 | C10 | H6 | 144.5° | 94.8° |
| C9 | O21 | C14 | H10 | 101.0° | 78.3° |
| C9 | N8 | C6 | N5 | 178.1° | 179.9° |
| C9 | N8 | C6 | H1 | 1.9° | 0.3° |
| N8 | C9 | C10 | H6 | 24.0° | 24.0° |
| N8 | C6 | N5 | H1 | 180.0° | 179.7° |
| C6 | N8 | C9 | H5 | 42.7° | 145.6° |
| H2 | C1 | H3 | H4 | 120.0° | 120.1° |
| H5 | C9 | C10 | H6 | 98.3° | 146.3° |
| H6 | C10 | O11 | H7 | 55.0° | 57.4° |
| H6 | C10 | C12 | H8 | 35.1° | 0.1° |
| H8 | C12 | O13 | H9 | 56.3° | 61.2° |
| H8 | C12 | C14 | H10 | 156.5° | 146.5° |
| H10 | C14 | C15 | H11 | 99.5° | 67.3° |
| H10 | C14 | C15 | H12 | 140.2° | 172.7° |
