A1CAW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C13 | sing | 1.47Å | 1.47Å | |
| N5 | C12 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C10 | sing | 1.52Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.52Å | 1.53Å | |
| C6 | C7 | sing | 1.40Å | 1.45Å | Aromatic |
| C6 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
| C10 | C7 | sing | 1.51Å | 1.52Å | |
| C10 | C9 | sing | 1.54Å | 1.55Å | |
| C7 | C8 | doub | 1.37Å | 1.35Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | O2 | sing | 1.44Å | 1.46Å | |
| O3 | C17 | doub | 1.22Å | 1.22Å | |
| C8 | O2 | sing | 1.36Å | 1.35Å | |
| C8 | C4 | sing | 1.42Å | 1.46Å | Aromatic |
| C17 | N1 | sing | 1.35Å | 1.34Å | |
| C17 | C16 | sing | 1.41Å | 1.49Å | |
| N4 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| N4 | C2 | sing | 1.37Å | 1.40Å | Aromatic |
| N1 | C1 | sing | 1.35Å | 1.38Å | |
| C16 | C15 | doub | 1.35Å | 1.52Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | N2 | sing | 1.35Å | 1.36Å | |
| C15 | N2 | sing | 1.37Å | 1.47Å | |
| C4 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| N2 | C2 | sing | 1.40Å | 1.38Å | |
| C2 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
| N3 | C3 | sing | 1.33Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| N5 | H11 | sing | 1.01Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N5 | C12 | 111.1° | 111.3° |
| N5 | C13 | C14 | 111.6° | 109.4° |
| C13 | N5 | H11 | 109.0° | 111.0° |
| N5 | C13 | H13 | 108.9° | 109.4° |
| N5 | C13 | H14 | 108.9° | 109.5° |
| N5 | C12 | C11 | 111.4° | 109.4° |
| N5 | C12 | H9 | 109.0° | 109.5° |
| N5 | C12 | H10 | 109.0° | 109.5° |
| C12 | N5 | H11 | 109.1° | 111.0° |
| C13 | C14 | C10 | 112.3° | 109.5° |
| C14 | C13 | H13 | 108.9° | 109.5° |
| C14 | C13 | H14 | 109.0° | 109.5° |
| C13 | C14 | H15 | 108.8° | 109.5° |
| C13 | C14 | H16 | 108.8° | 109.5° |
| C14 | C10 | C11 | 108.8° | 111.0° |
| C14 | C10 | C7 | 110.3° | 111.0° |
| C14 | C10 | C9 | 111.2° | 110.5° |
| C10 | C14 | H15 | 108.7° | 109.5° |
| C10 | C14 | H16 | 108.8° | 109.4° |
| C12 | C11 | C10 | 112.0° | 109.4° |
| C12 | C11 | H7 | 108.8° | 109.5° |
| C12 | C11 | H8 | 108.9° | 109.5° |
| C11 | C12 | H9 | 109.0° | 109.5° |
| C11 | C12 | H10 | 109.0° | 109.5° |
| C11 | C10 | C7 | 112.4° | 110.9° |
| C11 | C10 | C9 | 113.1° | 110.6° |
| C10 | C11 | H7 | 108.8° | 109.5° |
| C10 | C11 | H8 | 108.8° | 109.5° |
| C7 | C6 | C5 | 119.4° | 120.4° |
| C6 | C7 | C10 | 131.1° | 132.5° |
| C6 | C7 | C8 | 120.2° | 120.4° |
| C7 | C6 | H4 | 120.3° | 119.9° |
| C6 | C5 | N4 | 121.0° | 120.3° |
| C6 | C5 | H3 | 119.5° | 119.8° |
| C5 | C6 | H4 | 120.3° | 119.8° |
| C7 | C10 | C9 | 100.7° | 102.5° |
| C10 | C7 | C8 | 108.6° | 107.1° |
| C10 | C9 | O2 | 107.5° | 102.2° |
| C10 | C9 | H5 | 109.9° | 111.0° |
| C10 | C9 | H6 | 109.9° | 110.9° |
| C7 | C8 | O2 | 115.5° | 111.7° |
| C7 | C8 | C4 | 120.0° | 118.4° |
| C5 | N4 | C4 | 121.8° | 120.7° |
| C5 | N4 | C2 | 128.9° | 132.3° |
| N4 | C5 | H3 | 119.5° | 119.8° |
| C9 | O2 | C8 | 107.1° | 109.1° |
| O2 | C9 | H5 | 110.0° | 110.9° |
| O2 | C9 | H6 | 110.0° | 110.8° |
| O3 | C17 | N1 | 120.5° | 120.3° |
| O3 | C17 | C16 | 121.9° | 120.3° |
| O2 | C8 | C4 | 124.5° | 129.9° |
| C8 | C4 | N4 | 117.7° | 119.9° |
| C8 | C4 | N3 | 131.8° | 131.9° |
| N1 | C17 | C16 | 117.6° | 119.4° |
| C17 | N1 | C1 | 127.1° | 120.3° |
| C17 | N1 | H1 | 116.5° | 119.8° |
| C17 | C16 | C15 | 118.1° | 119.1° |
| C17 | C16 | H18 | 121.0° | 120.4° |
| C4 | N4 | C2 | 109.2° | 107.0° |
| N4 | C4 | N3 | 110.5° | 108.3° |
| N4 | C2 | N2 | 125.5° | 126.5° |
| N4 | C2 | C3 | 102.2° | 107.0° |
| N1 | C1 | O1 | 121.1° | 119.5° |
| N1 | C1 | N2 | 118.3° | 121.0° |
| C1 | N1 | H1 | 116.5° | 119.9° |
| C16 | C15 | N2 | 114.0° | 119.7° |
| C16 | C15 | H17 | 123.0° | 120.1° |
| C15 | C16 | H18 | 120.9° | 120.5° |
| O1 | C1 | N2 | 120.6° | 119.6° |
| C1 | N2 | C15 | 123.6° | 120.6° |
| C1 | N2 | C2 | 121.3° | 119.7° |
| C15 | N2 | C2 | 114.6° | 119.7° |
| N2 | C15 | H17 | 123.0° | 120.2° |
| C4 | N3 | C3 | 103.9° | 109.3° |
| N2 | C2 | C3 | 131.1° | 126.5° |
| C2 | C3 | N3 | 113.7° | 108.5° |
| C2 | C3 | H2 | 123.1° | 125.7° |
| N3 | C3 | H2 | 123.1° | 125.8° |
| H5 | C9 | H6 | 109.5° | 110.8° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H13 | C13 | H14 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N5 | C12 | H11 | 120.2° | 124.1° |
| N5 | C13 | C14 | H13 | 120.3° | 119.9° |
| N5 | C13 | C14 | H14 | 120.3° | 120.0° |
| N5 | C13 | C14 | C10 | 55.5° | 57.8° |
| C13 | N5 | C12 | C11 | 58.5° | 62.4° |
| C13 | N5 | C12 | H9 | 178.8° | 57.6° |
| C13 | N5 | C12 | H10 | 61.8° | 177.6° |
| N5 | C13 | H13 | H14 | 119.0° | 120.0° |
| N5 | C13 | C14 | H15 | 175.9° | 62.2° |
| N5 | C13 | C14 | H16 | 65.0° | 177.8° |
| C12 | N5 | C13 | C14 | 57.9° | 62.3° |
| N5 | C12 | C11 | H9 | 120.3° | 120.0° |
| N5 | C12 | C11 | H10 | 120.3° | 120.0° |
| N5 | C12 | C11 | C10 | 56.6° | 57.9° |
| N5 | C12 | C11 | H7 | 63.8° | 177.9° |
| N5 | C12 | C11 | H8 | 177.0° | 62.1° |
| N5 | C12 | H9 | H10 | 119.1° | 120.0° |
| C12 | N5 | C13 | H13 | 62.5° | 57.6° |
| C12 | N5 | C13 | H14 | 178.2° | 177.6° |
| C13 | C14 | C10 | H15 | 120.4° | 120.0° |
| C13 | C14 | C10 | H16 | 120.4° | 120.0° |
| C13 | C14 | C10 | C11 | 51.7° | 55.6° |
| C13 | C14 | C10 | C7 | 175.5° | 179.4° |
| C13 | C14 | C10 | C9 | 73.6° | 67.5° |
| C14 | C13 | N5 | H11 | 62.4° | 61.8° |
| C14 | C13 | H13 | H14 | 119.0° | 120.1° |
| C13 | C14 | H15 | H16 | 118.7° | 120.0° |
| C14 | C10 | C11 | C12 | 52.2° | 55.5° |
| C14 | C10 | C11 | C7 | 122.5° | 123.9° |
| C14 | C10 | C11 | C9 | 124.2° | 123.1° |
| C14 | C10 | C7 | C6 | 66.3° | 46.6° |
| C14 | C10 | C7 | C9 | 117.6° | 118.1° |
| C14 | C10 | C7 | C8 | 112.6° | 133.1° |
| C14 | C10 | C9 | O2 | 109.8° | 142.9° |
| C14 | C10 | C9 | H5 | 130.5° | 24.6° |
| C14 | C10 | C9 | H6 | 9.9° | 98.9° |
| C14 | C10 | C11 | H7 | 68.2° | 175.6° |
| C14 | C10 | C11 | H8 | 172.6° | 64.4° |
| C10 | C14 | C13 | H13 | 64.9° | 62.1° |
| C10 | C14 | C13 | H14 | 175.8° | 177.8° |
| C10 | C14 | H15 | H16 | 118.7° | 120.0° |
| C12 | C11 | C10 | H7 | 120.4° | 120.0° |
| C12 | C11 | C10 | H8 | 120.4° | 120.0° |
| C12 | C11 | C10 | C7 | 174.7° | 179.5° |
| C12 | C11 | C10 | C9 | 72.0° | 67.5° |
| C12 | C11 | H7 | H8 | 118.8° | 120.0° |
| C11 | C12 | H9 | H10 | 119.1° | 120.0° |
| C11 | C12 | N5 | H11 | 61.7° | 61.7° |
| C11 | C10 | C7 | C6 | 55.4° | 77.3° |
| C11 | C10 | C7 | C9 | 120.7° | 118.0° |
| C11 | C10 | C7 | C8 | 125.8° | 103.0° |
| C11 | C10 | C9 | O2 | 127.3° | 93.8° |
| C11 | C10 | C9 | H5 | 7.6° | 148.0° |
| C11 | C10 | C9 | H6 | 113.0° | 24.4° |
| C10 | C11 | H7 | H8 | 118.8° | 120.0° |
| C10 | C11 | C12 | H9 | 176.9° | 62.1° |
| C10 | C11 | C12 | H10 | 63.7° | 177.9° |
| C11 | C10 | C14 | H15 | 172.1° | 64.5° |
| C11 | C10 | C14 | H16 | 68.8° | 175.5° |
| C7 | C6 | C5 | H4 | 180.0° | 179.8° |
| C6 | C7 | C10 | C8 | 178.9° | 179.7° |
| C6 | C7 | C10 | C9 | 176.1° | 164.7° |
| C7 | C6 | C5 | N4 | 0.2° | 0.0° |
| C6 | C7 | C8 | O2 | 179.9° | 179.2° |
| C6 | C7 | C8 | C4 | 0.9° | 1.0° |
| C7 | C6 | C5 | H3 | 179.9° | 180.0° |
| C5 | C6 | C7 | C10 | 179.3° | 179.1° |
| C5 | C6 | C7 | C8 | 0.5° | 0.6° |
| C6 | C5 | N4 | H3 | 180.0° | 179.9° |
| C6 | C5 | N4 | C4 | 0.3° | 0.0° |
| C6 | C5 | N4 | C2 | 176.2° | 179.4° |
| C7 | C10 | C9 | O2 | 7.1° | 24.5° |
| C10 | C7 | C8 | O2 | 1.1° | 1.0° |
| C10 | C7 | C8 | C4 | 179.9° | 178.8° |
| C10 | C7 | C6 | H4 | 0.7° | 0.7° |
| C7 | C10 | C9 | H5 | 112.6° | 93.8° |
| C7 | C10 | C9 | H6 | 126.8° | 142.7° |
| C7 | C10 | C11 | H7 | 54.4° | 60.5° |
| C7 | C10 | C11 | H8 | 64.9° | 59.5° |
| C7 | C10 | C14 | H15 | 64.1° | 59.4° |
| C7 | C10 | C14 | H16 | 55.0° | 60.6° |
| C9 | C10 | C7 | C8 | 5.0° | 15.1° |
| C10 | C9 | O2 | H5 | 119.7° | 118.3° |
| C10 | C9 | O2 | H6 | 119.7° | 118.2° |
| C10 | C9 | O2 | C8 | 6.9° | 26.7° |
| C10 | C9 | H5 | H6 | 120.9° | 123.6° |
| C9 | C10 | C11 | H7 | 167.6° | 52.5° |
| C9 | C10 | C11 | H8 | 48.4° | 172.5° |
| C9 | C10 | C14 | H15 | 46.8° | 172.5° |
| C9 | C10 | C14 | H16 | 165.9° | 52.5° |
| C7 | C8 | O2 | C9 | 3.7° | 18.5° |
| C7 | C8 | O2 | C4 | 179.0° | 179.8° |
| C7 | C8 | C4 | N4 | 0.9° | 0.9° |
| C7 | C8 | C4 | N3 | 179.7° | 179.5° |
| C8 | C7 | C6 | H4 | 179.5° | 179.6° |
| C5 | N4 | C4 | C8 | 0.6° | 0.4° |
| C5 | N4 | C4 | C2 | 176.6° | 179.5° |
| C5 | N4 | C4 | N3 | 179.9° | 179.9° |
| C5 | N4 | C2 | N2 | 9.2° | 0.4° |
| C5 | N4 | C2 | C3 | 177.7° | 179.8° |
| N4 | C5 | C6 | H4 | 179.8° | 179.9° |
| C9 | O2 | C8 | C4 | 175.2° | 161.3° |
| O2 | C9 | H5 | H6 | 120.9° | 123.5° |
| O3 | C17 | N1 | C16 | 179.4° | 180.0° |
| O3 | C17 | N1 | C1 | 179.3° | 179.9° |
| O3 | C17 | C16 | C15 | 173.9° | 179.8° |
| O3 | C17 | N1 | H1 | 0.7° | 0.0° |
| O3 | C17 | C16 | H18 | 6.1° | 0.0° |
| O2 | C8 | C4 | N4 | 179.8° | 179.3° |
| O2 | C8 | C4 | N3 | 0.8° | 0.3° |
| C8 | O2 | C9 | H5 | 112.8° | 91.6° |
| C8 | O2 | C9 | H6 | 126.6° | 144.9° |
| C8 | C4 | N4 | N3 | 179.5° | 179.7° |
| C8 | C4 | N4 | C2 | 177.2° | 180.0° |
| C8 | C4 | N3 | C3 | 178.3° | 179.8° |
| C17 | N1 | C1 | H1 | 180.0° | 180.0° |
| N1 | C17 | C16 | C15 | 6.7° | 0.2° |
| C17 | N1 | C1 | O1 | 177.5° | 180.0° |
| C17 | N1 | C1 | N2 | 0.3° | 0.3° |
| N1 | C17 | C16 | H18 | 173.3° | 180.0° |
| C16 | C17 | N1 | C1 | 0.1° | 0.0° |
| C17 | C16 | C15 | H18 | 180.0° | 179.8° |
| C17 | C16 | C15 | N2 | 12.5° | 0.2° |
| C16 | C17 | N1 | H1 | 179.9° | 180.0° |
| C17 | C16 | C15 | H17 | 167.5° | 179.7° |
| C4 | N4 | C2 | N2 | 174.5° | 179.9° |
| C4 | N4 | C2 | C3 | 6.0° | 0.3° |
| N4 | C4 | N3 | C3 | 1.2° | 0.2° |
| C4 | N4 | C5 | H3 | 179.8° | 179.9° |
| N4 | C2 | N2 | C1 | 57.4° | 89.4° |
| N4 | C2 | N2 | C15 | 115.5° | 90.6° |
| C2 | N4 | C4 | N3 | 3.2° | 0.3° |
| N4 | C2 | N2 | C3 | 164.9° | 179.7° |
| N4 | C2 | C3 | N3 | 7.2° | 0.2° |
| N4 | C2 | C3 | H2 | 172.8° | 179.8° |
| C2 | N4 | C5 | H3 | 3.9° | 0.7° |
| N1 | C1 | O1 | N2 | 177.8° | 179.7° |
| N1 | C1 | N2 | C15 | 6.9° | 0.3° |
| N1 | C1 | N2 | C2 | 179.1° | 179.7° |
| C16 | C15 | N2 | C1 | 13.0° | 0.0° |
| C16 | C15 | N2 | H17 | 180.0° | 179.9° |
| C16 | C15 | N2 | C2 | 174.3° | 180.0° |
| O1 | C1 | N2 | C15 | 175.2° | 180.0° |
| O1 | C1 | N2 | C2 | 3.1° | 0.0° |
| O1 | C1 | N1 | H1 | 2.5° | 0.0° |
| C1 | N2 | C15 | C2 | 172.7° | 180.0° |
| C1 | N2 | C2 | C3 | 137.7° | 91.0° |
| N2 | C1 | N1 | H1 | 179.7° | 179.7° |
| C1 | N2 | C15 | H17 | 167.0° | 180.0° |
| C15 | N2 | C2 | C3 | 49.5° | 89.1° |
| N2 | C15 | C16 | H18 | 167.5° | 180.0° |
| C4 | N3 | C3 | C2 | 5.4° | 0.0° |
| C4 | N3 | C3 | H2 | 174.6° | 180.0° |
| N2 | C2 | C3 | N3 | 174.6° | 180.0° |
| N2 | C2 | C3 | H2 | 5.3° | 0.0° |
| C2 | N2 | C15 | H17 | 5.7° | 0.0° |
| C2 | C3 | N3 | H2 | 180.0° | 180.0° |
| H3 | C5 | C6 | H4 | 0.1° | 0.2° |
| H7 | C11 | C12 | H9 | 56.5° | 57.9° |
| H7 | C11 | C12 | H10 | 175.9° | 62.1° |
| H8 | C11 | C12 | H9 | 62.7° | 177.9° |
| H8 | C11 | C12 | H10 | 56.7° | 57.9° |
| H9 | C12 | N5 | H11 | 58.6° | 178.3° |
| H10 | C12 | N5 | H11 | 178.0° | 58.3° |
| H11 | N5 | C13 | H13 | 177.3° | 178.2° |
| H11 | N5 | C13 | H14 | 58.0° | 58.2° |
| H13 | C13 | C14 | H15 | 55.5° | 177.9° |
| H13 | C13 | C14 | H16 | 174.7° | 57.9° |
| H14 | C13 | C14 | H15 | 63.8° | 57.8° |
| H14 | C13 | C14 | H16 | 55.3° | 62.2° |
| H17 | C15 | C16 | H18 | 12.4° | 0.1° |
