A7K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C13 | sing | 1.43Å | 1.42Å | |
| C13 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| C8 | N2 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C7 | C5 | sing | 1.51Å | 1.51Å | |
| N2 | C12 | sing | 1.47Å | 1.48Å | |
| N2 | C4 | sing | 1.40Å | 1.44Å | |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| N1 | H18 | sing | 1.01Å | 1.00Å | |
| N1 | H19 | sing | 1.01Å | 1.00Å | |
| N1 | H20 | sing | 1.01Å | 1.00Å | |
| O1 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C13 | C10 | 105.8° | 109.5° |
| O1 | C13 | H3 | 110.4° | 109.5° |
| O1 | C13 | H4 | 110.4° | 109.5° |
| C13 | O1 | H21 | 109.5° | 114.0° |
| C13 | C10 | C9 | 112.1° | 109.5° |
| C13 | C10 | C11 | 112.5° | 109.5° |
| C10 | C13 | H3 | 110.4° | 109.4° |
| C10 | C13 | H4 | 110.4° | 109.5° |
| C13 | C10 | H7 | 107.8° | 109.5° |
| C10 | C9 | C8 | 109.6° | 109.3° |
| C9 | C10 | C11 | 109.0° | 109.1° |
| C9 | C10 | H7 | 107.6° | 109.6° |
| C10 | C9 | H8 | 109.4° | 109.5° |
| C10 | C9 | H9 | 109.4° | 109.6° |
| C9 | C8 | N2 | 110.2° | 109.5° |
| C8 | C9 | H8 | 109.4° | 109.4° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C9 | C8 | H10 | 109.3° | 109.5° |
| C9 | C8 | H11 | 109.3° | 109.5° |
| C10 | C11 | C12 | 110.6° | 109.3° |
| C10 | C11 | H5 | 109.2° | 109.5° |
| C10 | C11 | H6 | 109.2° | 109.6° |
| C11 | C10 | H7 | 107.5° | 109.6° |
| N1 | C7 | C5 | 113.5° | 109.5° |
| N1 | C7 | H12 | 108.4° | 109.5° |
| N1 | C7 | H13 | 108.4° | 109.5° |
| C7 | N1 | H18 | 109.5° | 109.5° |
| C7 | N1 | H19 | 109.5° | 109.5° |
| C7 | N1 | H20 | 109.4° | 109.5° |
| C8 | N2 | C12 | 114.6° | 111.2° |
| C8 | N2 | C4 | 118.1° | 111.0° |
| N2 | C8 | H10 | 109.3° | 109.5° |
| N2 | C8 | H11 | 109.3° | 109.4° |
| C11 | C12 | N2 | 111.5° | 109.5° |
| C11 | C12 | H1 | 109.0° | 109.5° |
| C11 | C12 | H2 | 109.0° | 109.5° |
| C12 | C11 | H5 | 109.2° | 109.5° |
| C12 | C11 | H6 | 109.2° | 109.5° |
| C7 | C5 | C4 | 122.5° | 120.0° |
| C7 | C5 | C6 | 119.7° | 120.0° |
| C5 | C7 | H12 | 108.4° | 109.5° |
| C5 | C7 | H13 | 108.5° | 109.5° |
| C12 | N2 | C4 | 126.8° | 111.0° |
| N2 | C12 | H1 | 109.0° | 109.5° |
| N2 | C12 | H2 | 108.9° | 109.4° |
| N2 | C4 | C5 | 119.3° | 120.1° |
| N2 | C4 | C3 | 120.7° | 120.1° |
| C4 | C5 | C6 | 117.8° | 119.9° |
| C5 | C4 | C3 | 119.9° | 119.9° |
| C5 | C6 | C1 | 121.4° | 120.1° |
| C5 | C6 | H14 | 119.3° | 119.9° |
| C4 | C3 | C2 | 120.7° | 119.9° |
| C4 | C3 | H15 | 119.7° | 120.1° |
| C6 | C1 | C2 | 120.1° | 120.2° |
| C1 | C6 | H14 | 119.3° | 120.0° |
| C6 | C1 | H17 | 119.9° | 119.9° |
| C3 | C2 | C1 | 120.0° | 120.0° |
| C2 | C3 | H15 | 119.7° | 120.0° |
| C3 | C2 | H16 | 120.0° | 120.0° |
| C1 | C2 | H16 | 120.0° | 120.0° |
| C2 | C1 | H17 | 120.0° | 119.9° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.6° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H18 | N1 | H19 | 109.5° | 109.5° |
| H18 | N1 | H20 | 109.5° | 109.4° |
| H19 | N1 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C13 | C10 | H3 | 119.4° | 120.0° |
| O1 | C13 | C10 | H4 | 119.4° | 120.0° |
| O1 | C13 | C10 | C9 | 45.0° | 65.4° |
| O1 | C13 | C10 | C11 | 168.4° | 175.0° |
| O1 | C13 | H3 | H4 | 121.7° | 120.0° |
| O1 | C13 | C10 | H7 | 73.2° | 54.8° |
| C13 | C10 | C9 | C11 | 125.3° | 119.8° |
| C13 | C10 | C9 | H7 | 118.3° | 120.1° |
| C13 | C10 | C9 | C8 | 173.8° | 177.6° |
| C13 | C10 | C11 | H7 | 118.5° | 120.1° |
| C13 | C10 | C11 | C12 | 178.1° | 177.5° |
| C10 | C13 | H3 | H4 | 121.7° | 120.0° |
| C13 | C10 | C11 | H5 | 61.8° | 62.6° |
| C13 | C10 | C11 | H6 | 57.9° | 57.6° |
| C13 | C10 | C9 | H8 | 53.8° | 62.5° |
| C13 | C10 | C9 | H9 | 66.2° | 57.6° |
| C10 | C13 | O1 | H21 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 120.0° | 119.9° |
| C10 | C9 | C8 | H9 | 120.0° | 120.1° |
| C9 | C10 | C11 | H7 | 116.4° | 120.0° |
| C10 | C9 | C8 | N2 | 59.4° | 59.3° |
| C9 | C10 | C11 | C12 | 56.9° | 57.7° |
| C9 | C10 | C13 | H3 | 74.4° | 174.7° |
| C9 | C10 | C13 | H4 | 164.4° | 54.6° |
| C9 | C10 | C11 | H5 | 63.3° | 177.6° |
| C9 | C10 | C11 | H6 | 177.0° | 62.2° |
| C10 | C9 | H8 | H9 | 119.9° | 120.2° |
| C10 | C9 | C8 | H10 | 60.7° | 60.8° |
| C10 | C9 | C8 | H11 | 179.5° | 179.2° |
| C8 | C9 | C10 | C11 | 60.9° | 57.8° |
| C9 | C8 | N2 | H10 | 120.1° | 120.0° |
| C9 | C8 | N2 | H11 | 120.1° | 120.0° |
| C9 | C8 | N2 | C12 | 55.6° | 61.8° |
| C9 | C8 | N2 | C4 | 132.4° | 174.2° |
| C8 | C9 | C10 | H7 | 55.5° | 62.3° |
| C8 | C9 | H8 | H9 | 120.0° | 120.1° |
| C9 | C8 | H10 | H11 | 119.7° | 120.0° |
| C10 | C11 | C12 | H5 | 120.2° | 119.9° |
| C10 | C11 | C12 | H6 | 120.2° | 120.0° |
| C10 | C11 | C12 | N2 | 51.8° | 59.2° |
| C10 | C11 | C12 | H1 | 172.1° | 179.2° |
| C10 | C11 | C12 | H2 | 68.5° | 60.8° |
| C11 | C10 | C13 | H3 | 49.0° | 55.1° |
| C11 | C10 | C13 | H4 | 72.2° | 65.0° |
| C10 | C11 | H5 | H6 | 119.5° | 120.2° |
| C11 | C10 | C9 | H8 | 179.1° | 177.6° |
| C11 | C10 | C9 | H9 | 59.1° | 62.3° |
| N1 | C7 | C5 | H12 | 120.6° | 120.0° |
| N1 | C7 | C5 | H13 | 120.6° | 120.0° |
| N1 | C7 | C5 | C4 | 89.1° | 80.0° |
| N1 | C7 | C5 | C6 | 93.9° | 100.0° |
| N1 | C7 | H12 | H13 | 118.1° | 120.0° |
| C7 | N1 | H18 | H19 | 120.0° | 120.0° |
| C7 | N1 | H18 | H20 | 120.0° | 120.0° |
| C7 | N1 | H19 | H20 | 120.0° | 120.0° |
| C8 | N2 | C12 | C11 | 51.7° | 61.8° |
| C8 | N2 | C12 | C4 | 171.2° | 124.1° |
| C8 | N2 | C4 | C5 | 74.2° | 120.3° |
| C8 | N2 | C4 | C3 | 102.9° | 59.9° |
| C8 | N2 | C12 | H1 | 172.0° | 178.2° |
| C8 | N2 | C12 | H2 | 68.6° | 58.2° |
| N2 | C8 | C9 | H8 | 179.4° | 179.2° |
| N2 | C8 | C9 | H9 | 60.6° | 60.8° |
| N2 | C8 | H10 | H11 | 119.6° | 120.0° |
| C11 | C12 | N2 | H1 | 120.3° | 120.1° |
| C11 | C12 | N2 | H2 | 120.3° | 120.0° |
| C11 | C12 | N2 | C4 | 137.0° | 174.1° |
| C11 | C12 | H1 | H2 | 119.1° | 120.0° |
| C12 | C11 | H5 | H6 | 119.5° | 120.1° |
| C12 | C11 | C10 | H7 | 59.5° | 62.3° |
| C7 | C5 | C4 | N2 | 3.9° | 0.2° |
| C7 | C5 | C4 | C6 | 177.1° | 180.0° |
| C7 | C5 | C4 | C3 | 178.9° | 180.0° |
| C7 | C5 | C6 | C1 | 178.7° | 180.0° |
| C5 | C7 | H12 | H13 | 118.2° | 120.0° |
| C7 | C5 | C6 | H14 | 1.4° | 0.0° |
| C5 | C7 | N1 | H18 | 180.0° | 60.0° |
| C5 | C7 | N1 | H19 | 60.0° | 60.0° |
| C5 | C7 | N1 | H20 | 60.0° | 180.0° |
| C12 | N2 | C4 | C5 | 114.8° | 115.6° |
| C12 | N2 | C4 | C3 | 68.0° | 64.2° |
| N2 | C12 | H1 | H2 | 119.1° | 119.9° |
| N2 | C12 | C11 | H5 | 68.4° | 179.1° |
| N2 | C12 | C11 | H6 | 172.0° | 60.8° |
| C12 | N2 | C8 | H10 | 64.5° | 58.3° |
| C12 | N2 | C8 | H11 | 175.7° | 178.3° |
| N2 | C4 | C5 | C3 | 177.2° | 179.8° |
| N2 | C4 | C5 | C6 | 179.0° | 179.7° |
| N2 | C4 | C3 | C2 | 178.1° | 179.7° |
| C4 | N2 | C12 | H1 | 16.7° | 54.1° |
| C4 | N2 | C12 | H2 | 102.7° | 65.9° |
| C4 | N2 | C8 | H10 | 107.5° | 65.8° |
| C4 | N2 | C8 | H11 | 12.2° | 54.2° |
| N2 | C4 | C3 | H15 | 1.9° | 0.2° |
| C4 | C5 | C6 | C1 | 1.5° | 0.0° |
| C5 | C4 | C3 | C2 | 1.0° | 0.1° |
| C4 | C5 | C7 | H12 | 150.3° | 160.0° |
| C4 | C5 | C7 | H13 | 31.5° | 40.0° |
| C4 | C5 | C6 | H14 | 178.6° | 180.0° |
| C5 | C4 | C3 | H15 | 179.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.8° | 0.1° |
| C5 | C6 | C1 | H14 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.0° |
| C6 | C5 | C7 | H12 | 26.7° | 20.0° |
| C6 | C5 | C7 | H13 | 145.5° | 140.0° |
| C5 | C6 | C1 | H17 | 179.7° | 180.0° |
| C4 | C3 | C2 | H15 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C4 | C3 | C2 | H16 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C6 | C1 | C2 | H17 | 180.0° | 180.0° |
| C6 | C1 | C2 | H16 | 179.5° | 180.0° |
| C3 | C2 | C1 | H16 | 180.0° | 180.0° |
| C3 | C2 | C1 | H17 | 179.5° | 180.0° |
| C2 | C1 | C6 | H14 | 179.7° | 180.0° |
| C1 | C2 | C3 | H15 | 179.8° | 180.0° |
| H1 | C12 | C11 | H5 | 51.9° | 60.9° |
| H1 | C12 | C11 | H6 | 67.7° | 59.2° |
| H2 | C12 | C11 | H5 | 171.3° | 59.1° |
| H2 | C12 | C11 | H6 | 51.7° | 179.2° |
| H3 | C13 | C10 | H7 | 167.4° | 65.1° |
| H3 | C13 | O1 | H21 | 60.6° | 60.0° |
| H4 | C13 | C10 | H7 | 46.2° | 174.8° |
| H4 | C13 | O1 | H21 | 60.6° | 60.0° |
| H5 | C11 | C10 | H7 | 179.7° | 57.6° |
| H6 | C11 | C10 | H7 | 60.6° | 177.7° |
| H7 | C10 | C9 | H8 | 64.5° | 57.6° |
| H7 | C10 | C9 | H9 | 175.5° | 177.7° |
| H8 | C9 | C8 | H10 | 59.3° | 59.1° |
| H8 | C9 | C8 | H11 | 60.5° | 60.9° |
| H9 | C9 | C8 | H10 | 179.3° | 179.2° |
| H9 | C9 | C8 | H11 | 59.5° | 59.1° |
| H12 | C7 | N1 | H18 | 59.4° | 180.0° |
| H12 | C7 | N1 | H19 | 60.6° | 60.0° |
| H12 | C7 | N1 | H20 | 179.4° | 60.0° |
| H13 | C7 | N1 | H18 | 59.4° | 60.0° |
| H13 | C7 | N1 | H19 | 179.4° | 180.0° |
| H13 | C7 | N1 | H20 | 60.6° | 60.0° |
| H14 | C6 | C1 | H17 | 0.3° | 0.0° |
| H15 | C3 | C2 | H16 | 0.2° | 0.1° |
| H16 | C2 | C1 | H17 | 0.5° | 0.0° |
| H18 | N1 | H19 | H20 | 120.0° | 119.9° |
