A1CQ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C6 | sing | 1.43Å | 1.42Å | |
| C17 | N16 | doub | 1.32Å | 1.33Å | Aromatic |
| C17 | N18 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | C2 | sing | 1.54Å | 1.53Å | |
| C6 | C5 | sing | 1.54Å | 1.52Å | |
| N16 | C15 | sing | 1.33Å | 1.33Å | Aromatic |
| O11 | P10 | doub | 1.48Å | 1.51Å | |
| N18 | C19 | doub | 1.33Å | 1.33Å | Aromatic |
| C8 | C5 | sing | 1.53Å | 1.51Å | |
| C8 | O9 | sing | 1.43Å | 1.44Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C5 | O4 | sing | 1.44Å | 1.44Å | |
| O9 | P10 | sing | 1.61Å | 1.62Å | |
| C21 | C22 | sing | 1.51Å | 1.50Å | |
| C21 | S20 | sing | 1.81Å | 1.83Å | |
| C27 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C28 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | N14 | sing | 1.37Å | 1.38Å | Aromatic |
| P10 | O12 | sing | 1.61Å | 1.51Å | |
| P10 | O13 | sing | 1.61Å | 1.51Å | |
| C19 | C28 | sing | 1.41Å | 1.39Å | Aromatic |
| C19 | S20 | sing | 1.76Å | 1.76Å | |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| O4 | C3 | sing | 1.44Å | 1.42Å | |
| C3 | N14 | sing | 1.46Å | 1.46Å | |
| C28 | N29 | sing | 1.35Å | 1.39Å | Aromatic |
| N14 | C30 | sing | 1.36Å | 1.37Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C30 | N29 | doub | 1.30Å | 1.31Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| O7 | H6 | sing | 0.97Å | 0.95Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O12 | H9 | sing | 0.97Å | 0.95Å | |
| O13 | H10 | sing | 0.97Å | 0.95Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C6 | C2 | 111.8° | 110.5° |
| O7 | C6 | C5 | 111.0° | 110.5° |
| O7 | C6 | H5 | 111.7° | 110.6° |
| C6 | O7 | H6 | 109.5° | 114.0° |
| N16 | C17 | N18 | 128.8° | 122.5° |
| C17 | N16 | C15 | 111.2° | 120.6° |
| N16 | C17 | H11 | 115.6° | 118.7° |
| C17 | N18 | C19 | 117.9° | 121.2° |
| N18 | C17 | H11 | 115.6° | 118.8° |
| C2 | C6 | C5 | 101.6° | 104.1° |
| C6 | C2 | O1 | 111.6° | 110.5° |
| C6 | C2 | C3 | 102.0° | 104.1° |
| C6 | C2 | H2 | 110.4° | 110.6° |
| C2 | C6 | H5 | 110.1° | 110.6° |
| C6 | C5 | C8 | 115.3° | 110.5° |
| C6 | C5 | O4 | 104.2° | 104.8° |
| C6 | C5 | H4 | 108.7° | 110.4° |
| C5 | C6 | H5 | 110.3° | 110.5° |
| N16 | C15 | C28 | 126.5° | 119.1° |
| N16 | C15 | N14 | 127.6° | 134.9° |
| O11 | P10 | O9 | 101.6° | 109.5° |
| O11 | P10 | O12 | 112.9° | 109.4° |
| O11 | P10 | O13 | 114.0° | 109.5° |
| N18 | C19 | C28 | 119.3° | 118.4° |
| N18 | C19 | S20 | 118.5° | 120.8° |
| C5 | C8 | O9 | 109.4° | 109.5° |
| C8 | C5 | O4 | 109.9° | 110.4° |
| C8 | C5 | H4 | 108.9° | 110.3° |
| C5 | C8 | H7 | 109.5° | 109.5° |
| C5 | C8 | H8 | 109.5° | 109.5° |
| C8 | O9 | P10 | 118.1° | 123.0° |
| O9 | C8 | H7 | 109.5° | 109.4° |
| O9 | C8 | H8 | 109.5° | 109.4° |
| O1 | C2 | C3 | 110.1° | 110.5° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| O1 | C2 | H2 | 112.0° | 110.4° |
| C2 | C3 | O4 | 107.3° | 104.8° |
| C2 | C3 | N14 | 116.0° | 110.4° |
| C3 | C2 | H2 | 110.3° | 110.5° |
| C2 | C3 | H3 | 107.3° | 110.4° |
| C5 | O4 | C3 | 109.5° | 105.3° |
| O4 | C5 | H4 | 109.8° | 110.3° |
| O9 | P10 | O12 | 109.1° | 109.5° |
| O9 | P10 | O13 | 106.2° | 109.5° |
| C22 | C21 | S20 | 116.2° | 109.4° |
| C21 | C22 | C27 | 120.5° | 120.0° |
| C21 | C22 | C23 | 121.1° | 120.0° |
| C22 | C21 | H12 | 107.8° | 109.4° |
| C22 | C21 | H13 | 107.8° | 109.5° |
| C21 | S20 | C19 | 102.5° | 100.0° |
| S20 | C21 | H12 | 107.8° | 109.5° |
| S20 | C21 | H13 | 107.8° | 109.5° |
| C22 | C27 | C26 | 120.7° | 120.0° |
| C27 | C22 | C23 | 118.4° | 120.0° |
| C22 | C27 | H18 | 119.7° | 120.0° |
| C27 | C26 | C25 | 120.3° | 120.0° |
| C27 | C26 | H17 | 119.8° | 120.0° |
| C26 | C27 | H18 | 119.6° | 120.0° |
| C28 | C15 | N14 | 105.8° | 106.0° |
| C15 | C28 | C19 | 116.2° | 118.2° |
| C15 | C28 | N29 | 110.7° | 107.2° |
| C15 | N14 | C3 | 129.5° | 126.3° |
| C15 | N14 | C30 | 105.7° | 107.4° |
| O12 | P10 | O13 | 112.3° | 109.5° |
| P10 | O12 | H9 | 109.5° | 114.0° |
| P10 | O13 | H10 | 109.5° | 113.9° |
| C28 | C19 | S20 | 122.1° | 120.8° |
| C19 | C28 | N29 | 133.0° | 134.7° |
| C22 | C23 | C24 | 120.7° | 120.0° |
| C22 | C23 | H14 | 119.7° | 120.0° |
| C26 | C25 | C24 | 119.6° | 120.1° |
| C26 | C25 | H16 | 120.2° | 120.0° |
| C25 | C26 | H17 | 119.9° | 120.1° |
| O4 | C3 | N14 | 108.9° | 110.4° |
| O4 | C3 | H3 | 108.9° | 110.4° |
| C3 | N14 | C30 | 124.9° | 126.3° |
| N14 | C3 | H3 | 108.2° | 110.3° |
| C28 | N29 | C30 | 103.7° | 109.5° |
| N14 | C30 | N29 | 114.2° | 110.0° |
| N14 | C30 | H19 | 123.0° | 125.0° |
| C23 | C24 | C25 | 120.3° | 120.0° |
| C24 | C23 | H14 | 119.7° | 120.0° |
| C23 | C24 | H15 | 119.8° | 120.0° |
| C25 | C24 | H15 | 119.9° | 120.0° |
| C24 | C25 | H16 | 120.2° | 120.0° |
| N29 | C30 | H19 | 122.9° | 125.1° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H12 | C21 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C6 | C2 | C5 | 118.4° | 118.6° |
| O7 | C6 | C2 | H5 | 124.8° | 122.7° |
| O7 | C6 | C5 | H5 | 124.3° | 122.7° |
| O7 | C6 | C5 | C8 | 81.9° | 98.5° |
| O7 | C6 | C2 | O1 | 35.9° | 0.0° |
| O7 | C6 | C2 | C3 | 153.4° | 118.6° |
| O7 | C6 | C5 | O4 | 157.6° | 142.6° |
| O7 | C6 | C2 | H2 | 89.3° | 122.7° |
| O7 | C6 | C5 | H4 | 40.6° | 23.8° |
| N16 | C17 | N18 | H11 | 180.0° | 180.0° |
| N16 | C17 | N18 | C19 | 0.3° | 0.0° |
| C17 | N16 | C15 | C28 | 0.4° | 0.1° |
| C17 | N16 | C15 | N14 | 176.0° | 180.0° |
| N18 | C17 | N16 | C15 | 0.4° | 0.0° |
| C17 | N18 | C19 | C28 | 0.1° | 0.1° |
| C17 | N18 | C19 | S20 | 179.3° | 180.0° |
| C2 | C6 | C5 | H5 | 116.8° | 118.7° |
| C2 | C6 | C5 | C8 | 159.1° | 142.9° |
| C6 | C2 | O1 | C3 | 112.5° | 114.7° |
| C6 | C2 | O1 | H2 | 124.4° | 122.8° |
| C6 | C2 | C3 | H2 | 117.3° | 118.8° |
| C2 | C6 | C5 | O4 | 38.6° | 24.0° |
| C6 | C2 | C3 | O4 | 20.1° | 24.0° |
| C6 | C2 | C3 | N14 | 101.9° | 142.8° |
| C6 | C2 | O1 | H1 | 180.0° | 65.3° |
| C6 | C2 | C3 | H3 | 137.0° | 95.0° |
| C2 | C6 | C5 | H4 | 78.3° | 94.8° |
| C2 | C6 | O7 | H6 | 180.0° | 61.5° |
| C6 | C5 | C8 | O4 | 117.3° | 115.5° |
| C6 | C5 | C8 | H4 | 122.4° | 122.3° |
| C6 | C5 | C8 | O9 | 168.9° | 178.1° |
| C5 | C6 | C2 | O1 | 82.5° | 118.6° |
| C5 | C6 | C2 | C3 | 35.0° | 0.0° |
| C6 | C5 | O4 | H4 | 116.2° | 118.8° |
| C6 | C5 | O4 | C3 | 27.1° | 40.5° |
| C5 | C6 | C2 | H2 | 152.3° | 118.7° |
| C5 | C6 | O7 | H6 | 67.3° | 176.1° |
| C6 | C5 | C8 | H7 | 49.0° | 58.1° |
| C6 | C5 | C8 | H8 | 71.1° | 61.9° |
| N16 | C15 | C28 | N14 | 177.1° | 179.9° |
| N16 | C15 | C28 | C19 | 0.3° | 0.1° |
| N16 | C15 | N14 | C3 | 3.9° | 0.0° |
| N16 | C15 | C28 | N29 | 177.2° | 180.0° |
| N16 | C15 | N14 | C30 | 177.1° | 179.7° |
| C15 | N16 | C17 | H11 | 179.6° | 180.0° |
| O11 | P10 | O9 | C8 | 51.4° | 55.1° |
| O11 | P10 | O9 | O12 | 119.4° | 119.9° |
| O11 | P10 | O9 | O13 | 119.4° | 120.0° |
| O11 | P10 | O12 | O13 | 130.5° | 120.0° |
| O11 | P10 | O12 | H9 | 0.0° | 60.0° |
| O11 | P10 | O13 | H10 | 0.0° | 180.0° |
| N18 | C19 | S20 | C21 | 29.3° | 0.0° |
| N18 | C19 | C28 | C15 | 0.1° | 0.1° |
| N18 | C19 | C28 | S20 | 179.4° | 179.9° |
| N18 | C19 | C28 | N29 | 176.1° | 180.0° |
| C19 | N18 | C17 | H11 | 179.7° | 180.0° |
| C5 | C8 | O9 | H7 | 120.0° | 120.0° |
| C5 | C8 | O9 | H8 | 120.0° | 120.0° |
| C8 | C5 | O4 | H4 | 119.7° | 122.2° |
| C5 | C8 | O9 | P10 | 148.6° | 180.0° |
| C8 | C5 | O4 | C3 | 151.2° | 159.4° |
| C8 | C5 | C6 | H5 | 42.4° | 24.2° |
| C5 | C8 | H7 | H8 | 120.1° | 120.1° |
| O9 | C8 | C5 | O4 | 73.7° | 66.4° |
| C8 | O9 | P10 | O12 | 170.8° | 175.0° |
| C8 | O9 | P10 | O13 | 68.0° | 64.9° |
| O9 | C8 | C5 | H4 | 46.5° | 55.8° |
| O9 | C8 | H7 | H8 | 120.0° | 119.9° |
| O1 | C2 | C3 | H2 | 124.1° | 122.5° |
| O1 | C2 | C3 | O4 | 98.5° | 142.6° |
| O1 | C2 | C3 | N14 | 139.5° | 98.5° |
| O1 | C2 | C3 | H3 | 18.4° | 23.7° |
| O1 | C2 | C6 | H5 | 160.7° | 122.7° |
| C2 | C3 | O4 | C5 | 4.2° | 40.5° |
| C2 | C3 | N14 | C15 | 32.9° | 85.3° |
| C2 | C3 | O4 | N14 | 126.3° | 118.9° |
| C2 | C3 | O4 | H3 | 115.9° | 118.9° |
| C2 | C3 | N14 | H3 | 120.6° | 122.3° |
| C2 | C3 | N14 | C30 | 148.3° | 95.0° |
| C3 | C2 | O1 | H1 | 67.5° | 180.0° |
| C3 | C2 | C6 | H5 | 81.8° | 118.6° |
| C5 | O4 | C3 | N14 | 130.5° | 159.3° |
| C5 | O4 | C3 | H3 | 111.7° | 78.4° |
| O4 | C5 | C6 | H5 | 78.1° | 94.7° |
| O4 | C5 | C8 | H7 | 166.3° | 173.6° |
| O4 | C5 | C8 | H8 | 46.3° | 53.6° |
| O9 | P10 | O12 | O13 | 117.4° | 120.1° |
| P10 | O9 | C8 | H7 | 91.4° | 59.9° |
| P10 | O9 | C8 | H8 | 28.7° | 60.0° |
| O9 | P10 | O12 | H9 | 112.1° | 180.0° |
| O9 | P10 | O13 | H10 | 110.9° | 60.0° |
| C22 | C21 | S20 | H12 | 121.0° | 119.9° |
| C22 | C21 | S20 | H13 | 121.0° | 120.0° |
| C21 | C22 | C27 | C23 | 179.0° | 179.7° |
| C21 | C22 | C27 | C26 | 178.9° | 179.7° |
| C22 | C21 | S20 | C19 | 111.3° | 180.0° |
| C21 | C22 | C23 | C24 | 178.9° | 180.0° |
| C22 | C21 | H12 | H13 | 116.9° | 120.0° |
| C21 | C22 | C23 | H14 | 1.1° | 0.0° |
| C21 | C22 | C27 | H18 | 1.1° | 0.1° |
| S20 | C21 | C22 | C27 | 145.7° | 90.3° |
| C21 | S20 | C19 | C28 | 151.4° | 179.9° |
| S20 | C21 | C22 | C23 | 35.3° | 90.0° |
| S20 | C21 | H12 | H13 | 117.0° | 120.0° |
| C22 | C27 | C26 | H18 | 180.0° | 179.6° |
| C22 | C27 | C26 | C25 | 0.1° | 0.6° |
| C27 | C22 | C23 | C24 | 0.1° | 0.3° |
| C27 | C22 | C21 | H12 | 24.8° | 149.7° |
| C27 | C22 | C21 | H13 | 93.3° | 29.7° |
| C27 | C22 | C23 | H14 | 179.9° | 179.7° |
| C22 | C27 | C26 | H17 | 179.9° | 179.6° |
| C26 | C27 | C22 | C23 | 0.1° | 0.6° |
| C27 | C26 | C25 | H17 | 180.0° | 179.8° |
| C27 | C26 | C25 | C24 | 0.1° | 0.3° |
| C27 | C26 | C25 | H16 | 180.0° | 179.7° |
| C15 | C28 | C19 | N29 | 176.0° | 179.9° |
| C15 | C28 | C19 | S20 | 179.2° | 180.0° |
| C28 | C15 | N14 | C3 | 179.1° | 180.0° |
| C28 | C15 | N14 | C30 | 0.1° | 0.2° |
| C15 | C28 | N29 | C30 | 0.1° | 0.3° |
| N14 | C15 | C28 | C19 | 176.8° | 180.0° |
| C15 | N14 | C3 | O4 | 88.3° | 159.3° |
| C15 | N14 | C3 | C30 | 178.8° | 179.7° |
| N14 | C15 | C28 | N29 | 0.1° | 0.0° |
| C15 | N14 | C30 | N29 | 0.0° | 0.4° |
| C15 | N14 | C3 | H3 | 153.5° | 37.0° |
| C15 | N14 | C30 | H19 | 180.0° | 179.7° |
| O12 | P10 | O13 | H10 | 130.0° | 60.0° |
| O13 | P10 | O12 | H9 | 130.5° | 60.0° |
| C19 | C28 | N29 | C30 | 176.1° | 179.8° |
| S20 | C19 | C28 | N29 | 3.2° | 0.1° |
| C19 | S20 | C21 | H12 | 127.7° | 60.0° |
| C19 | S20 | C21 | H13 | 9.6° | 60.0° |
| C22 | C23 | C24 | H14 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C23 | C22 | C21 | H12 | 156.3° | 30.0° |
| C23 | C22 | C21 | H13 | 85.7° | 150.0° |
| C22 | C23 | C24 | H15 | 179.9° | 180.0° |
| C23 | C22 | C27 | H18 | 179.9° | 179.8° |
| C26 | C25 | C24 | C23 | 0.1° | 0.0° |
| C26 | C25 | C24 | H16 | 180.0° | 180.0° |
| C26 | C25 | C24 | H15 | 179.9° | 180.0° |
| C25 | C26 | C27 | H18 | 179.9° | 179.8° |
| O4 | C3 | N14 | H3 | 118.2° | 122.3° |
| O4 | C3 | N14 | C30 | 90.5° | 20.4° |
| O4 | C3 | C2 | H2 | 137.4° | 94.8° |
| C3 | O4 | C5 | H4 | 89.1° | 78.3° |
| C3 | N14 | C30 | N29 | 179.1° | 179.8° |
| N14 | C3 | C2 | H2 | 15.4° | 24.0° |
| C3 | N14 | C30 | H19 | 0.9° | 0.0° |
| C28 | N29 | C30 | N14 | 0.0° | 0.4° |
| C28 | N29 | C30 | H19 | 180.0° | 179.7° |
| N14 | C30 | N29 | H19 | 180.0° | 179.9° |
| C30 | N14 | C3 | H3 | 27.7° | 142.7° |
| C23 | C24 | C25 | H15 | 180.0° | 180.0° |
| C23 | C24 | C25 | H16 | 180.0° | 179.9° |
| C25 | C24 | C23 | H14 | 179.9° | 180.0° |
| C24 | C25 | C26 | H17 | 180.0° | 179.9° |
| H1 | O1 | C2 | H2 | 55.6° | 57.4° |
| H2 | C2 | C3 | H3 | 105.7° | 146.2° |
| H2 | C2 | C6 | H5 | 35.4° | 0.1° |
| H4 | C5 | C6 | H5 | 164.9° | 146.5° |
| H4 | C5 | C8 | H7 | 73.4° | 64.2° |
| H4 | C5 | C8 | H8 | 166.5° | 175.8° |
| H5 | C6 | O7 | H6 | 56.1° | 61.3° |
| H14 | C23 | C24 | H15 | 0.1° | 0.0° |
| H15 | C24 | C25 | H16 | 0.1° | 0.0° |
| H16 | C25 | C26 | H17 | 0.0° | 0.0° |
| H17 | C26 | C27 | H18 | 0.0° | 0.0° |
