A1CDW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.55Å | 1.52Å | |
| C3 | C4 | sing | 1.55Å | 1.51Å | |
| C4 | O5 | sing | 1.44Å | 1.42Å | |
| O5 | C6 | sing | 1.44Å | 1.44Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | O8 | sing | 1.43Å | 1.44Å | |
| O8 | P9 | sing | 1.61Å | 1.63Å | |
| P9 | O10 | sing | 1.61Å | 1.51Å | |
| P9 | O11 | sing | 1.61Å | 1.51Å | |
| P9 | O12 | doub | 1.48Å | 1.50Å | |
| C4 | N13 | sing | 1.46Å | 1.46Å | |
| N13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.40Å | Aromatic |
| C15 | N16 | sing | 1.35Å | 1.38Å | Aromatic |
| N16 | C17 | doub | 1.30Å | 1.31Å | Aromatic |
| C15 | C18 | sing | 1.50Å | 1.50Å | |
| C18 | O19 | sing | 1.43Å | 1.45Å | |
| C18 | C20 | sing | 1.52Å | 1.52Å | |
| C20 | N21 | sing | 1.45Å | 1.46Å | |
| N21 | C22 | sing | 1.35Å | 1.35Å | |
| C22 | N23 | doub | 1.28Å | 1.29Å | |
| C6 | C2 | sing | 1.54Å | 1.53Å | |
| C17 | N13 | sing | 1.36Å | 1.37Å | Aromatic |
| N23 | C14 | sing | 1.35Å | 1.38Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O10 | H3 | sing | 0.97Å | 0.95Å | |
| O11 | H5 | sing | 0.97Å | 0.95Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 109.6° | 110.5° |
| O1 | C2 | C6 | 109.8° | 110.6° |
| O1 | C2 | H2 | 112.6° | 110.4° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| C2 | C3 | C4 | 101.0° | 104.0° |
| C3 | C2 | C6 | 101.9° | 104.1° |
| C3 | C2 | H2 | 111.4° | 110.5° |
| C2 | C3 | H3A | 111.5° | 110.5° |
| C2 | C3 | H3B | 111.5° | 110.5° |
| C3 | C4 | O5 | 105.8° | 104.9° |
| C3 | C4 | N13 | 113.3° | 110.4° |
| C4 | C3 | H3A | 111.5° | 110.5° |
| C4 | C3 | H3B | 111.6° | 110.5° |
| C3 | C4 | H4 | 109.4° | 110.3° |
| C4 | O5 | C6 | 109.4° | 105.2° |
| O5 | C4 | N13 | 107.6° | 110.4° |
| O5 | C4 | H4 | 110.7° | 110.4° |
| O5 | C6 | C7 | 107.4° | 110.3° |
| O5 | C6 | C2 | 105.7° | 104.8° |
| O5 | C6 | H6 | 110.2° | 110.4° |
| C6 | C7 | O8 | 107.8° | 109.5° |
| C7 | C6 | C2 | 115.1° | 110.4° |
| C7 | C6 | H6 | 109.3° | 110.3° |
| C6 | C7 | H7A | 109.9° | 109.4° |
| C6 | C7 | H7B | 109.9° | 109.4° |
| C7 | O8 | P9 | 121.7° | 123.0° |
| O8 | C7 | H7A | 109.9° | 109.5° |
| O8 | C7 | H7B | 109.9° | 109.5° |
| O8 | P9 | O10 | 109.2° | 109.5° |
| O8 | P9 | O11 | 103.2° | 109.4° |
| O8 | P9 | O12 | 105.9° | 109.4° |
| O10 | P9 | O11 | 113.1° | 109.5° |
| O10 | P9 | O12 | 112.1° | 109.5° |
| P9 | O10 | H3 | 109.5° | 114.0° |
| O11 | P9 | O12 | 112.6° | 109.5° |
| P9 | O11 | H5 | 109.5° | 114.0° |
| C4 | N13 | C14 | 127.3° | 126.4° |
| C4 | N13 | C17 | 126.2° | 126.4° |
| N13 | C4 | H4 | 110.1° | 110.4° |
| N13 | C14 | C15 | 105.3° | 106.3° |
| C14 | N13 | C17 | 106.2° | 107.2° |
| N13 | C14 | N23 | 121.8° | 122.9° |
| C14 | C15 | N16 | 110.2° | 108.0° |
| C14 | C15 | C18 | 127.7° | 128.6° |
| C15 | C14 | N23 | 132.8° | 130.8° |
| C15 | N16 | C17 | 104.8° | 109.8° |
| N16 | C15 | C18 | 122.1° | 123.4° |
| N16 | C17 | N13 | 113.5° | 108.7° |
| N16 | C17 | H17 | 123.2° | 125.7° |
| C15 | C18 | O19 | 116.6° | 109.0° |
| C15 | C18 | C20 | 107.8° | 111.7° |
| C15 | C18 | H18 | 108.4° | 109.0° |
| O19 | C18 | C20 | 106.5° | 109.1° |
| O19 | C18 | H18 | 109.0° | 109.0° |
| C18 | O19 | H19 | 109.5° | 113.9° |
| C18 | C20 | N21 | 111.9° | 111.4° |
| C20 | C18 | H18 | 108.2° | 109.0° |
| C18 | C20 | H20A | 108.8° | 109.1° |
| C18 | C20 | H20B | 108.8° | 109.1° |
| C20 | N21 | C22 | 124.8° | 124.3° |
| N21 | C20 | H20A | 108.8° | 109.1° |
| N21 | C20 | H20B | 108.9° | 109.1° |
| C20 | N21 | H21 | 117.6° | 117.9° |
| N21 | C22 | N23 | 130.3° | 126.5° |
| N21 | C22 | H22 | 114.9° | 116.8° |
| C22 | N21 | H21 | 117.6° | 117.8° |
| C22 | N23 | C14 | 123.7° | 129.4° |
| N23 | C22 | H22 | 114.8° | 116.8° |
| C6 | C2 | H2 | 111.1° | 110.5° |
| C2 | C6 | H6 | 109.0° | 110.4° |
| N13 | C17 | H17 | 123.3° | 125.6° |
| H20A | C20 | H20B | 109.5° | 109.1° |
| H3A | C3 | H3B | 109.5° | 110.6° |
| H7A | C7 | H7B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C6 | 116.3° | 118.8° |
| O1 | C2 | C3 | H2 | 125.2° | 122.6° |
| O1 | C2 | C3 | C4 | 77.8° | 118.8° |
| O1 | C2 | C6 | O5 | 88.5° | 142.7° |
| O1 | C2 | C6 | C7 | 153.1° | 98.5° |
| O1 | C2 | C6 | H2 | 125.2° | 122.6° |
| O1 | C2 | C3 | H3A | 163.6° | 122.6° |
| O1 | C2 | C3 | H3B | 40.9° | 0.2° |
| O1 | C2 | C6 | H6 | 30.0° | 23.8° |
| C2 | C3 | C4 | H3A | 118.6° | 118.6° |
| C2 | C3 | C4 | H3B | 118.6° | 118.6° |
| C2 | C3 | C4 | O5 | 37.1° | 23.9° |
| C3 | C2 | C6 | O5 | 27.7° | 24.0° |
| C3 | C2 | C6 | C7 | 90.7° | 142.8° |
| C2 | C3 | C4 | N13 | 154.7° | 142.8° |
| C3 | C2 | C6 | H2 | 118.7° | 118.7° |
| C2 | C3 | H3A | H3B | 123.9° | 122.7° |
| C2 | C3 | C4 | H4 | 82.1° | 94.9° |
| C3 | C2 | C6 | H6 | 146.1° | 94.9° |
| C3 | C2 | O1 | H1 | 180.0° | 61.4° |
| C3 | C4 | O5 | N13 | 121.4° | 118.9° |
| C3 | C4 | O5 | H4 | 118.4° | 118.8° |
| C3 | C4 | O5 | C6 | 20.4° | 40.5° |
| C3 | C4 | N13 | H4 | 122.8° | 122.3° |
| C3 | C4 | N13 | C14 | 106.2° | 85.0° |
| C4 | C3 | C2 | C6 | 38.5° | 0.0° |
| C3 | C4 | N13 | C17 | 67.2° | 95.0° |
| C4 | C3 | C2 | H2 | 157.0° | 118.6° |
| C4 | C3 | H3A | H3B | 123.9° | 122.7° |
| C4 | O5 | C6 | C7 | 118.6° | 159.3° |
| O5 | C4 | N13 | H4 | 120.7° | 122.3° |
| O5 | C4 | N13 | C14 | 137.3° | 159.6° |
| C4 | O5 | C6 | C2 | 4.8° | 40.5° |
| O5 | C4 | N13 | C17 | 49.3° | 20.4° |
| O5 | C4 | C3 | H3A | 81.6° | 94.6° |
| O5 | C4 | C3 | H3B | 155.7° | 142.6° |
| C4 | O5 | C6 | H6 | 122.4° | 78.4° |
| O5 | C6 | C7 | C2 | 117.4° | 115.4° |
| O5 | C6 | C7 | H6 | 119.6° | 122.3° |
| O5 | C6 | C7 | O8 | 175.2° | 69.6° |
| C6 | O5 | C4 | N13 | 141.7° | 159.3° |
| O5 | C6 | C2 | H6 | 118.4° | 118.9° |
| O5 | C6 | C2 | H2 | 146.4° | 94.7° |
| C6 | O5 | C4 | H4 | 98.0° | 78.3° |
| O5 | C6 | C7 | H7A | 65.0° | 170.4° |
| O5 | C6 | C7 | H7B | 55.5° | 50.5° |
| C6 | C7 | O8 | H7A | 119.7° | 120.0° |
| C6 | C7 | O8 | H7B | 119.7° | 120.0° |
| C6 | C7 | O8 | P9 | 85.9° | 180.0° |
| C7 | C6 | C2 | H6 | 123.1° | 122.3° |
| C7 | C6 | C2 | H2 | 28.0° | 24.1° |
| C6 | C7 | H7A | H7B | 120.8° | 119.9° |
| C7 | O8 | P9 | O10 | 13.8° | 65.0° |
| C7 | O8 | P9 | O11 | 134.4° | 175.0° |
| C7 | O8 | P9 | O12 | 107.1° | 55.0° |
| O8 | C7 | C6 | C2 | 67.4° | 175.0° |
| O8 | C7 | C6 | H6 | 55.6° | 52.7° |
| O8 | C7 | H7A | H7B | 120.8° | 120.1° |
| O8 | P9 | O10 | O11 | 114.3° | 120.0° |
| O8 | P9 | O10 | O12 | 117.1° | 120.0° |
| O8 | P9 | O11 | O12 | 113.8° | 120.0° |
| P9 | O8 | C7 | H7A | 154.3° | 60.0° |
| P9 | O8 | C7 | H7B | 33.8° | 60.0° |
| O8 | P9 | O10 | H3 | 117.1° | 59.9° |
| O8 | P9 | O11 | H5 | 113.7° | 179.9° |
| O10 | P9 | O11 | O12 | 128.4° | 120.0° |
| O10 | P9 | O11 | H5 | 128.4° | 60.1° |
| O11 | P9 | O10 | H3 | 128.6° | 60.0° |
| O12 | P9 | O10 | H3 | 0.0° | 179.9° |
| O12 | P9 | O11 | H5 | 0.0° | 60.0° |
| C4 | N13 | C14 | C17 | 174.5° | 180.0° |
| C4 | N13 | C14 | C15 | 174.6° | 179.7° |
| C4 | N13 | C17 | N16 | 174.6° | 179.9° |
| C4 | N13 | C14 | N23 | 6.0° | 0.6° |
| C4 | N13 | C17 | H17 | 5.4° | 0.2° |
| N13 | C4 | C3 | H3A | 36.1° | 24.2° |
| N13 | C4 | C3 | H3B | 86.7° | 98.6° |
| N13 | C14 | C15 | N23 | 179.3° | 179.7° |
| N13 | C14 | C15 | N16 | 0.1° | 0.3° |
| C14 | N13 | C17 | N16 | 0.1° | 0.1° |
| N13 | C14 | C15 | C18 | 177.7° | 179.4° |
| N13 | C14 | N23 | C22 | 176.5° | 177.7° |
| C14 | N13 | C17 | H17 | 179.9° | 179.8° |
| C14 | N13 | C4 | H4 | 16.7° | 37.3° |
| C14 | C15 | N16 | C18 | 177.7° | 179.8° |
| C14 | C15 | N16 | C17 | 0.1° | 0.2° |
| C14 | C15 | C18 | O19 | 83.4° | 152.9° |
| C14 | C15 | C18 | C20 | 36.2° | 32.3° |
| C15 | C14 | N23 | C22 | 4.3° | 2.0° |
| C15 | C14 | N13 | C17 | 0.1° | 0.3° |
| C14 | C15 | C18 | H18 | 153.2° | 88.3° |
| N16 | C15 | C18 | O19 | 99.3° | 27.4° |
| N16 | C15 | C18 | C20 | 141.1° | 148.0° |
| C15 | N16 | C17 | N13 | 0.0° | 0.1° |
| N16 | C15 | C14 | N23 | 179.5° | 179.4° |
| C15 | N16 | C17 | H17 | 180.0° | 180.0° |
| N16 | C15 | C18 | H18 | 24.1° | 91.5° |
| C17 | N16 | C15 | C18 | 177.8° | 179.5° |
| N16 | C17 | N13 | H17 | 180.0° | 180.0° |
| C15 | C18 | O19 | C20 | 120.4° | 122.2° |
| C15 | C18 | O19 | H18 | 123.1° | 118.9° |
| C15 | C18 | C20 | H18 | 117.1° | 120.5° |
| C15 | C18 | C20 | N21 | 72.8° | 65.8° |
| C18 | C15 | C14 | N23 | 3.0° | 0.9° |
| C15 | C18 | C20 | H20A | 166.8° | 54.7° |
| C15 | C18 | C20 | H20B | 47.5° | 173.7° |
| C15 | C18 | O19 | H19 | 180.0° | 180.0° |
| O19 | C18 | C20 | H18 | 117.1° | 118.9° |
| O19 | C18 | C20 | N21 | 53.0° | 173.6° |
| O19 | C18 | C20 | H20A | 67.3° | 65.9° |
| O19 | C18 | C20 | H20B | 173.4° | 53.2° |
| C18 | C20 | N21 | H20A | 120.3° | 120.5° |
| C18 | C20 | N21 | H20B | 120.3° | 120.4° |
| C18 | C20 | N21 | C22 | 69.7° | 73.6° |
| C18 | C20 | H20A | H20B | 118.9° | 119.0° |
| C18 | C20 | N21 | H21 | 110.4° | 106.5° |
| C20 | C18 | O19 | H19 | 59.6° | 57.8° |
| C20 | N21 | C22 | H21 | 180.0° | 179.9° |
| C20 | N21 | C22 | N23 | 18.9° | 36.1° |
| N21 | C20 | C18 | H18 | 170.1° | 54.7° |
| N21 | C20 | H20A | H20B | 118.9° | 119.1° |
| C20 | N21 | C22 | H22 | 161.1° | 143.9° |
| N21 | C22 | N23 | H22 | 180.0° | 180.0° |
| N21 | C22 | N23 | C14 | 9.1° | 2.2° |
| C22 | N21 | C20 | H20A | 170.0° | 46.9° |
| C22 | N21 | C20 | H20B | 50.7° | 166.0° |
| N23 | C22 | N21 | H21 | 161.1° | 143.9° |
| C6 | C2 | C3 | H3A | 80.1° | 118.6° |
| C6 | C2 | C3 | H3B | 157.2° | 118.6° |
| C2 | C6 | C7 | H7A | 52.4° | 55.0° |
| C2 | C6 | C7 | H7B | 172.9° | 64.9° |
| C6 | C2 | O1 | H1 | 68.8° | 176.1° |
| C17 | N13 | C14 | N23 | 179.5° | 179.4° |
| C17 | N13 | C4 | H4 | 169.9° | 142.7° |
| C14 | N23 | C22 | H22 | 170.9° | 177.9° |
| H18 | C18 | C20 | H20A | 49.8° | 175.2° |
| H18 | C18 | C20 | H20B | 69.5° | 65.7° |
| H18 | C18 | O19 | H19 | 56.9° | 61.1° |
| H2 | C2 | C3 | H3A | 38.4° | 0.0° |
| H2 | C2 | C3 | H3B | 84.3° | 122.8° |
| H2 | C2 | C6 | H6 | 95.2° | 146.4° |
| H2 | C2 | O1 | H1 | 55.5° | 61.3° |
| H20A | C20 | N21 | H21 | 10.0° | 133.0° |
| H20B | C20 | N21 | H21 | 129.3° | 13.9° |
| H22 | C22 | N21 | H21 | 18.9° | 36.0° |
| H3A | C3 | C4 | H4 | 159.2° | 146.5° |
| H3B | C3 | C4 | H4 | 36.5° | 23.7° |
| H6 | C6 | C7 | H7A | 175.4° | 67.3° |
| H6 | C6 | C7 | H7B | 64.1° | 172.7° |
