A1AK0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.38Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C7 | N | doub | 1.31Å | 1.32Å | Aromatic |
| N | N1 | sing | 1.29Å | 1.36Å | Aromatic |
| N1 | N2 | doub | 1.29Å | 1.29Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.35Å | Aromatic |
| N3 | C7 | sing | 1.35Å | 1.33Å | Aromatic |
| C5 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C8 | sing | 1.35Å | 1.34Å | |
| C8 | O1 | doub | 1.22Å | 1.23Å | |
| C9 | C8 | sing | 1.48Å | 1.51Å | |
| C9 | N5 | doub | 1.33Å | 1.35Å | Aromatic |
| N5 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | N6 | doub | 1.32Å | 1.33Å | Aromatic |
| N6 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| N7 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.43Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C14 | doub | 1.42Å | 1.40Å | Aromatic |
| C15 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N7 | H2 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.1° | 117.0° |
| O | C | H5 | 109.5° | 109.5° |
| O | C | H4 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.3° | 120.1° |
| O | C1 | C16 | 115.7° | 120.1° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C2 | C1 | C16 | 119.8° | 119.9° |
| C1 | C2 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | 121.1° | 120.1° |
| C2 | C3 | H7 | 119.4° | 120.0° |
| C3 | C2 | H6 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C3 | C4 | C15 | 118.3° | 120.1° |
| C4 | C3 | H7 | 119.4° | 120.0° |
| C4 | C5 | C6 | 113.4° | 109.5° |
| C4 | C5 | N4 | 112.1° | 109.4° |
| C5 | C4 | C15 | 120.9° | 119.9° |
| C4 | C5 | H | 107.2° | 109.5° |
| C5 | C6 | C7 | 108.7° | 109.5° |
| C6 | C5 | N4 | 109.1° | 109.5° |
| C6 | C5 | H | 106.9° | 109.5° |
| C5 | C6 | H9 | 109.7° | 109.5° |
| C5 | C6 | H8 | 109.7° | 109.5° |
| C6 | C7 | N | 126.6° | 126.7° |
| C6 | C7 | N3 | 125.1° | 126.6° |
| C7 | C6 | H9 | 109.7° | 109.5° |
| C7 | C6 | H8 | 109.7° | 109.4° |
| C7 | N | N1 | 106.2° | 108.0° |
| N | C7 | N3 | 107.8° | 106.7° |
| N | N1 | N2 | 110.7° | 109.4° |
| N1 | N2 | N3 | 106.1° | 108.8° |
| N2 | N3 | C7 | 109.2° | 107.1° |
| N2 | N3 | H1 | 125.4° | 126.4° |
| C7 | N3 | H1 | 125.4° | 126.5° |
| C5 | N4 | C8 | 121.7° | 120.0° |
| N4 | C5 | H | 107.9° | 109.5° |
| C5 | N4 | H10 | 119.1° | 120.0° |
| N4 | C8 | O1 | 122.6° | 120.0° |
| N4 | C8 | C9 | 115.9° | 120.0° |
| C8 | N4 | H10 | 119.1° | 120.0° |
| O1 | C8 | C9 | 121.5° | 120.0° |
| C8 | C9 | N5 | 117.6° | 120.9° |
| C8 | C9 | C14 | 121.9° | 120.9° |
| C9 | N5 | C10 | 117.5° | 121.1° |
| N5 | C9 | C14 | 120.5° | 118.2° |
| N5 | C10 | N6 | 128.6° | 122.9° |
| N5 | C10 | H11 | 115.7° | 118.5° |
| C10 | N6 | C11 | 112.5° | 120.7° |
| N6 | C10 | H11 | 115.7° | 118.6° |
| N6 | C11 | N7 | 126.1° | 134.4° |
| N6 | C11 | C14 | 125.6° | 118.5° |
| C11 | N7 | C12 | 108.1° | 110.0° |
| N7 | C11 | C14 | 108.3° | 107.0° |
| C11 | N7 | H2 | 126.0° | 125.0° |
| N7 | C12 | C13 | 110.4° | 110.0° |
| N7 | C12 | H12 | 124.8° | 125.0° |
| C12 | N7 | H2 | 125.9° | 125.0° |
| C12 | C13 | C14 | 106.6° | 106.9° |
| C12 | C13 | H13 | 126.7° | 126.6° |
| C13 | C12 | H12 | 124.8° | 125.1° |
| C13 | C14 | C9 | 138.1° | 135.3° |
| C13 | C14 | C11 | 106.6° | 106.1° |
| C14 | C13 | H13 | 126.7° | 126.5° |
| C9 | C14 | C11 | 115.3° | 118.5° |
| C4 | C15 | C16 | 121.2° | 120.0° |
| C4 | C15 | H14 | 119.4° | 120.0° |
| C15 | C16 | C1 | 119.8° | 120.0° |
| C16 | C15 | H14 | 119.4° | 120.0° |
| C15 | C16 | H15 | 120.1° | 120.0° |
| C1 | C16 | H15 | 120.1° | 120.0° |
| H9 | C6 | H8 | 109.5° | 109.5° |
| H5 | C | H4 | 109.5° | 109.5° |
| H5 | C | H3 | 109.5° | 109.5° |
| H4 | C | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 18.3° | 179.9° |
| C | O | C1 | C16 | 166.9° | 0.3° |
| O | C | H5 | H4 | 120.0° | 120.1° |
| O | C | H5 | H3 | 120.0° | 120.1° |
| O | C | H4 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C16 | 174.6° | 179.8° |
| O | C1 | C2 | C3 | 172.5° | 180.0° |
| O | C1 | C16 | C15 | 173.5° | 180.0° |
| O | C1 | C2 | H6 | 7.4° | 0.1° |
| O | C1 | C16 | H15 | 6.5° | 0.1° |
| C1 | O | C | H5 | 180.0° | 60.0° |
| C1 | O | C | H4 | 60.0° | 60.1° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| C1 | C2 | C3 | H6 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C2 | C1 | C16 | C15 | 1.6° | 0.2° |
| C1 | C2 | C3 | H7 | 178.7° | 179.9° |
| C2 | C1 | C16 | H15 | 178.4° | 179.9° |
| C2 | C3 | C4 | H7 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 177.1° | 180.0° |
| C2 | C3 | C4 | C15 | 0.0° | 0.2° |
| C3 | C2 | C1 | C16 | 2.1° | 0.2° |
| C3 | C4 | C5 | C15 | 177.1° | 179.8° |
| C3 | C4 | C5 | C6 | 127.1° | 80.2° |
| C3 | C4 | C5 | N4 | 108.8° | 39.8° |
| C3 | C4 | C15 | C16 | 0.5° | 0.1° |
| C3 | C4 | C5 | H | 9.4° | 159.8° |
| C3 | C4 | C15 | H14 | 179.5° | 179.7° |
| C4 | C3 | C2 | H6 | 178.7° | 179.9° |
| C4 | C5 | C6 | N4 | 125.7° | 120.0° |
| C4 | C5 | C6 | H | 117.9° | 120.0° |
| C4 | C5 | C6 | C7 | 173.0° | 175.0° |
| C4 | C5 | N4 | H | 117.8° | 120.0° |
| C4 | C5 | N4 | C8 | 94.7° | 155.0° |
| C5 | C4 | C15 | C16 | 177.7° | 180.0° |
| C4 | C5 | C6 | H9 | 53.1° | 55.0° |
| C4 | C5 | C6 | H8 | 67.2° | 65.0° |
| C5 | C4 | C15 | H14 | 2.3° | 0.1° |
| C4 | C5 | N4 | H10 | 85.3° | 25.0° |
| C5 | C4 | C3 | H7 | 2.8° | 0.1° |
| C5 | C6 | C7 | H9 | 119.9° | 120.0° |
| C5 | C6 | C7 | H8 | 119.9° | 120.0° |
| C5 | C6 | C7 | N | 84.8° | 54.9° |
| C5 | C6 | C7 | N3 | 86.6° | 125.0° |
| C6 | C5 | N4 | H | 115.8° | 120.0° |
| C6 | C5 | N4 | C8 | 138.8° | 85.0° |
| C6 | C5 | C4 | C15 | 55.8° | 99.9° |
| C5 | C6 | H9 | H8 | 120.4° | 120.0° |
| C6 | C5 | N4 | H10 | 41.2° | 95.0° |
| C6 | C7 | N | N3 | 172.6° | 180.0° |
| C6 | C7 | N | N1 | 171.5° | 180.0° |
| C6 | C7 | N3 | N2 | 171.2° | 179.9° |
| C7 | C6 | C5 | N4 | 61.3° | 65.0° |
| C6 | C7 | N3 | H1 | 8.8° | 0.0° |
| C7 | C6 | C5 | H | 55.1° | 55.0° |
| C7 | C6 | H9 | H8 | 120.4° | 120.0° |
| C7 | N | N1 | N2 | 0.3° | 0.1° |
| N | C7 | N3 | N2 | 1.5° | 0.0° |
| N | C7 | N3 | H1 | 178.4° | 180.0° |
| N | C7 | C6 | H9 | 35.1° | 175.0° |
| N | C7 | C6 | H8 | 155.4° | 65.0° |
| N | N1 | N2 | N3 | 0.6° | 0.1° |
| N1 | N | C7 | N3 | 1.1° | 0.0° |
| N1 | N2 | N3 | C7 | 1.3° | 0.1° |
| N1 | N2 | N3 | H1 | 178.7° | 180.0° |
| N2 | N3 | C7 | H1 | 180.0° | 179.9° |
| N3 | C7 | C6 | H9 | 153.5° | 5.0° |
| N3 | C7 | C6 | H8 | 33.2° | 115.0° |
| C5 | N4 | C8 | H10 | 180.0° | 180.0° |
| C5 | N4 | C8 | O1 | 9.9° | 0.0° |
| C5 | N4 | C8 | C9 | 171.6° | 180.0° |
| N4 | C5 | C4 | C15 | 68.3° | 140.1° |
| N4 | C5 | C6 | H9 | 178.8° | 175.0° |
| N4 | C5 | C6 | H8 | 58.6° | 54.9° |
| N4 | C8 | O1 | C9 | 178.4° | 180.0° |
| N4 | C8 | C9 | N5 | 10.0° | 0.0° |
| N4 | C8 | C9 | C14 | 170.2° | 180.0° |
| C8 | N4 | C5 | H | 23.1° | 35.0° |
| O1 | C8 | C9 | N5 | 171.6° | 180.0° |
| O1 | C8 | C9 | C14 | 8.3° | 0.0° |
| O1 | C8 | N4 | H10 | 170.1° | 180.0° |
| C8 | C9 | N5 | C14 | 179.8° | 180.0° |
| C8 | C9 | N5 | C10 | 179.0° | 180.0° |
| C8 | C9 | C14 | C13 | 1.2° | 0.0° |
| C8 | C9 | C14 | C11 | 177.5° | 179.7° |
| C9 | C8 | N4 | H10 | 8.4° | 0.0° |
| C9 | N5 | C10 | N6 | 1.5° | 0.1° |
| N5 | C9 | C14 | C13 | 179.0° | 180.0° |
| N5 | C9 | C14 | C11 | 2.3° | 0.3° |
| C9 | N5 | C10 | H11 | 178.5° | 179.7° |
| N5 | C10 | N6 | H11 | 180.0° | 179.6° |
| N5 | C10 | N6 | C11 | 1.9° | 0.4° |
| C10 | N5 | C9 | C14 | 0.9° | 0.1° |
| C10 | N6 | C11 | N7 | 179.9° | 179.9° |
| C10 | N6 | C11 | C14 | 0.1° | 0.6° |
| N6 | C11 | N7 | C14 | 179.8° | 179.6° |
| N6 | C11 | N7 | C12 | 179.2° | 179.3° |
| N6 | C11 | C14 | C13 | 179.1° | 179.7° |
| N6 | C11 | C14 | C9 | 1.9° | 0.5° |
| C11 | N6 | C10 | H11 | 178.1° | 180.0° |
| N6 | C11 | N7 | H2 | 0.9° | 0.2° |
| C11 | N7 | C12 | H2 | 180.0° | 179.6° |
| C11 | N7 | C12 | C13 | 0.6° | 0.4° |
| N7 | C11 | C14 | C13 | 1.1° | 0.0° |
| N7 | C11 | C14 | C9 | 178.0° | 179.8° |
| C11 | N7 | C12 | H12 | 179.4° | 179.9° |
| N7 | C12 | C13 | H12 | 180.0° | 179.6° |
| N7 | C12 | C13 | C14 | 0.2° | 0.4° |
| C12 | N7 | C11 | C14 | 1.0° | 0.3° |
| N7 | C12 | C13 | H13 | 179.9° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 178.0° | 180.0° |
| C12 | C13 | C14 | C11 | 0.8° | 0.3° |
| C13 | C12 | N7 | H2 | 179.4° | 180.0° |
| C13 | C14 | C9 | C11 | 178.7° | 179.7° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C9 | C14 | C13 | H13 | 2.0° | 0.1° |
| C11 | C14 | C13 | H13 | 179.2° | 179.8° |
| C14 | C11 | N7 | H2 | 178.9° | 179.8° |
| C4 | C15 | C16 | H14 | 180.0° | 179.9° |
| C4 | C15 | C16 | C1 | 0.3° | 0.1° |
| C15 | C4 | C5 | H | 173.5° | 20.1° |
| C15 | C4 | C3 | H7 | 180.0° | 179.8° |
| C4 | C15 | C16 | H15 | 179.7° | 179.9° |
| C15 | C16 | C1 | H15 | 180.0° | 179.9° |
| C1 | C16 | C15 | H14 | 179.7° | 179.9° |
| C16 | C1 | C2 | H6 | 177.9° | 179.7° |
| H | C5 | C6 | H9 | 64.8° | 65.0° |
| H | C5 | C6 | H8 | 174.9° | 175.0° |
| H | C5 | N4 | H10 | 156.9° | 145.0° |
| H13 | C13 | C12 | H12 | 0.1° | 0.1° |
| H14 | C15 | C16 | H15 | 0.3° | 0.2° |
| H12 | C12 | N7 | H2 | 0.6° | 0.4° |
| H7 | C3 | C2 | H6 | 1.3° | 0.1° |
| H5 | C | H4 | H3 | 120.0° | 119.9° |
