A1AKM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.51Å | 1.48Å | |
| N3 | C14 | doub | 1.31Å | 1.30Å | Aromatic |
| N3 | C13 | sing | 1.34Å | 1.37Å | Aromatic |
| C14 | O2 | sing | 1.34Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| C13 | N4 | doub | 1.30Å | 1.30Å | Aromatic |
| O2 | N4 | sing | 1.21Å | 1.41Å | Aromatic |
| C12 | O1 | sing | 1.43Å | 1.42Å | |
| F | C3 | sing | 1.35Å | 1.34Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| O1 | C9 | sing | 1.43Å | 1.43Å | |
| C11 | N2 | sing | 1.47Å | 1.50Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| N1 | C3 | sing | 1.32Å | 1.38Å | Aromatic |
| N1 | C2 | doub | 1.30Å | 1.31Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.39Å | 1.38Å | |
| C2 | S | sing | 1.71Å | 1.73Å | Aromatic |
| N | C | sing | 1.35Å | 1.35Å | |
| N2 | C5 | sing | 1.47Å | 1.50Å | |
| N2 | C6 | sing | 1.47Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.45Å | |
| C4 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C8 | C6 | sing | 1.53Å | 1.55Å | |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | N3 | 129.3° | 126.6° |
| C15 | C14 | O2 | 117.5° | 126.5° |
| C14 | C15 | H22 | 109.5° | 109.5° |
| C14 | C15 | H20 | 109.5° | 109.4° |
| C14 | C15 | H21 | 109.5° | 109.5° |
| C14 | N3 | C13 | 102.6° | 105.6° |
| N3 | C14 | O2 | 113.2° | 106.9° |
| N3 | C13 | C12 | 121.3° | 126.3° |
| N3 | C13 | N4 | 115.1° | 107.4° |
| C14 | O2 | N4 | 106.3° | 109.9° |
| C12 | C13 | N4 | 123.7° | 126.3° |
| C13 | C12 | O1 | 103.1° | 109.5° |
| C13 | C12 | H18 | 111.0° | 109.5° |
| C13 | C12 | H19 | 111.1° | 109.5° |
| C13 | N4 | O2 | 102.9° | 110.2° |
| C12 | O1 | C9 | 114.8° | 114.0° |
| O1 | C12 | H18 | 111.0° | 109.4° |
| O1 | C12 | H19 | 111.0° | 109.5° |
| F | C3 | N1 | 117.2° | 122.8° |
| F | C3 | C4 | 127.6° | 122.8° |
| C11 | C10 | C9 | 108.8° | 109.3° |
| C10 | C11 | N2 | 108.9° | 109.5° |
| C10 | C11 | H16 | 109.6° | 109.5° |
| C10 | C11 | H17 | 109.6° | 109.4° |
| C11 | C10 | H14 | 109.6° | 109.5° |
| C11 | C10 | H15 | 109.6° | 109.5° |
| C10 | C9 | O1 | 107.0° | 109.5° |
| C10 | C9 | C8 | 111.8° | 109.2° |
| C9 | C10 | H14 | 109.6° | 109.5° |
| C9 | C10 | H15 | 109.6° | 109.5° |
| C10 | C9 | H13 | 109.2° | 109.5° |
| O1 | C9 | C8 | 109.4° | 109.5° |
| O1 | C9 | H13 | 110.3° | 109.5° |
| C11 | N2 | C5 | 110.5° | 111.0° |
| C11 | N2 | C6 | 109.9° | 111.2° |
| N2 | C11 | H16 | 109.6° | 109.5° |
| N2 | C11 | H17 | 109.6° | 109.5° |
| C9 | C8 | C6 | 114.4° | 109.3° |
| C8 | C9 | H13 | 109.1° | 109.6° |
| C9 | C8 | H12 | 108.2° | 109.5° |
| C9 | C8 | H11 | 108.2° | 109.5° |
| C3 | N1 | C2 | 110.6° | 116.9° |
| N1 | C3 | C4 | 115.2° | 114.5° |
| N1 | C2 | N | 120.8° | 124.9° |
| N1 | C2 | S | 115.4° | 110.2° |
| C3 | C4 | C5 | 129.6° | 126.0° |
| C3 | C4 | S | 109.1° | 108.1° |
| N | C2 | S | 123.8° | 124.9° |
| C2 | N | C | 125.7° | 120.0° |
| C2 | N | H3 | 117.2° | 119.9° |
| C2 | S | C4 | 89.6° | 90.4° |
| N | C | C1 | 115.4° | 120.0° |
| N | C | O | 122.3° | 120.0° |
| C | N | H3 | 117.2° | 120.0° |
| C5 | N2 | C6 | 116.3° | 111.0° |
| N2 | C5 | C4 | 114.3° | 109.4° |
| N2 | C5 | H5 | 108.3° | 109.5° |
| N2 | C5 | H4 | 108.3° | 109.5° |
| N2 | C6 | C8 | 108.1° | 109.5° |
| N2 | C6 | C7 | 112.0° | 109.5° |
| N2 | C6 | H7 | 110.1° | 109.4° |
| C5 | C4 | S | 121.2° | 126.0° |
| C4 | C5 | H5 | 108.2° | 109.4° |
| C4 | C5 | H4 | 108.3° | 109.4° |
| C8 | C6 | C7 | 106.8° | 109.5° |
| C8 | C6 | H7 | 109.6° | 109.5° |
| C6 | C8 | H12 | 108.2° | 109.5° |
| C6 | C8 | H11 | 108.2° | 109.5° |
| C1 | C | O | 122.3° | 120.0° |
| C | C1 | H1 | 109.5° | 109.5° |
| C | C1 | H2 | 109.5° | 109.5° |
| C | C1 | H | 109.4° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.4° |
| C6 | C7 | H10 | 109.5° | 109.5° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| C7 | C6 | H7 | 110.1° | 109.4° |
| H9 | C7 | H10 | 109.5° | 109.4° |
| H9 | C7 | H8 | 109.4° | 109.4° |
| H10 | C7 | H8 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H | 109.5° | 109.4° |
| H2 | C1 | H | 109.5° | 109.4° |
| H5 | C5 | H4 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H12 | C8 | H11 | 109.5° | 109.6° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H22 | C15 | H20 | 109.5° | 109.5° |
| H22 | C15 | H21 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | N3 | O2 | 179.0° | 180.0° |
| C15 | C14 | N3 | C13 | 179.3° | 180.0° |
| C15 | C14 | O2 | N4 | 179.1° | 180.0° |
| C14 | C15 | H22 | H20 | 120.0° | 120.0° |
| C14 | C15 | H22 | H21 | 120.0° | 120.0° |
| C14 | C15 | H20 | H21 | 120.0° | 119.9° |
| C14 | N3 | C13 | C12 | 179.9° | 180.0° |
| C14 | N3 | C13 | N4 | 0.5° | 0.0° |
| N3 | C14 | O2 | N4 | 0.0° | 0.0° |
| N3 | C14 | C15 | H22 | 0.0° | 180.0° |
| N3 | C14 | C15 | H20 | 120.0° | 60.0° |
| N3 | C14 | C15 | H21 | 120.0° | 59.9° |
| C13 | N3 | C14 | O2 | 0.2° | 0.0° |
| N3 | C13 | C12 | N4 | 179.6° | 180.0° |
| N3 | C13 | N4 | O2 | 0.5° | 0.0° |
| N3 | C13 | C12 | O1 | 61.7° | 90.0° |
| N3 | C13 | C12 | H18 | 179.3° | 150.1° |
| N3 | C13 | C12 | H19 | 57.3° | 30.1° |
| C14 | O2 | N4 | C13 | 0.3° | 0.0° |
| O2 | C14 | C15 | H22 | 179.0° | 0.0° |
| O2 | C14 | C15 | H20 | 61.0° | 120.0° |
| O2 | C14 | C15 | H21 | 59.0° | 120.0° |
| C12 | C13 | N4 | O2 | 179.9° | 180.0° |
| C13 | C12 | O1 | H18 | 119.0° | 120.0° |
| C13 | C12 | O1 | H19 | 119.0° | 120.0° |
| C13 | C12 | O1 | C9 | 174.7° | 180.0° |
| C13 | C12 | H18 | H19 | 123.0° | 120.0° |
| N4 | C13 | C12 | O1 | 117.9° | 90.0° |
| N4 | C13 | C12 | H18 | 1.1° | 30.0° |
| N4 | C13 | C12 | H19 | 123.2° | 150.0° |
| C12 | O1 | C9 | C10 | 126.6° | 90.1° |
| C12 | O1 | C9 | C8 | 112.1° | 150.3° |
| C12 | O1 | C9 | H13 | 7.9° | 30.1° |
| O1 | C12 | H18 | H19 | 122.9° | 120.0° |
| F | C3 | N1 | C4 | 179.1° | 179.9° |
| F | C3 | N1 | C2 | 178.0° | 180.0° |
| F | C3 | C4 | C5 | 0.2° | 0.0° |
| F | C3 | C4 | S | 178.5° | 180.0° |
| C11 | C10 | C9 | H14 | 119.9° | 120.0° |
| C11 | C10 | C9 | H15 | 119.9° | 119.9° |
| C11 | C10 | C9 | O1 | 174.6° | 177.6° |
| C10 | C11 | N2 | H16 | 119.9° | 120.0° |
| C10 | C11 | N2 | H17 | 119.9° | 120.0° |
| C11 | C10 | C9 | C8 | 54.8° | 57.7° |
| C10 | C11 | N2 | C5 | 163.7° | 174.2° |
| C10 | C11 | N2 | C6 | 66.7° | 61.8° |
| C10 | C11 | H16 | H17 | 120.2° | 119.9° |
| C11 | C10 | H14 | H15 | 120.3° | 120.1° |
| C11 | C10 | C9 | H13 | 65.9° | 62.3° |
| C10 | C9 | O1 | C8 | 121.3° | 119.7° |
| C10 | C9 | O1 | H13 | 118.7° | 120.1° |
| C9 | C10 | C11 | N2 | 63.6° | 59.2° |
| C10 | C9 | C8 | H13 | 120.8° | 119.9° |
| C10 | C9 | C8 | C6 | 49.9° | 57.6° |
| C9 | C10 | C11 | H16 | 56.3° | 179.2° |
| C9 | C10 | C11 | H17 | 176.4° | 60.8° |
| C9 | C10 | H14 | H15 | 120.3° | 120.1° |
| C10 | C9 | C8 | H12 | 70.8° | 177.6° |
| C10 | C9 | C8 | H11 | 170.6° | 62.3° |
| O1 | C9 | C8 | H13 | 120.8° | 120.1° |
| O1 | C9 | C8 | C6 | 168.3° | 177.6° |
| O1 | C9 | C10 | H14 | 54.8° | 57.6° |
| O1 | C9 | C10 | H15 | 65.5° | 62.5° |
| O1 | C9 | C8 | H12 | 47.6° | 62.5° |
| O1 | C9 | C8 | H11 | 71.0° | 57.7° |
| C9 | O1 | C12 | H18 | 55.8° | 60.0° |
| C9 | O1 | C12 | H19 | 66.3° | 60.0° |
| C11 | N2 | C5 | C6 | 126.1° | 124.2° |
| C11 | N2 | C5 | C4 | 50.3° | 69.5° |
| C11 | N2 | C6 | C8 | 58.0° | 61.8° |
| C11 | N2 | C6 | C7 | 175.5° | 178.2° |
| C11 | N2 | C6 | H7 | 61.7° | 58.3° |
| C11 | N2 | C5 | H5 | 70.4° | 50.5° |
| C11 | N2 | C5 | H4 | 171.0° | 170.5° |
| N2 | C11 | H16 | H17 | 120.3° | 120.0° |
| N2 | C11 | C10 | H14 | 56.2° | 60.8° |
| N2 | C11 | C10 | H15 | 176.5° | 179.1° |
| C9 | C8 | C6 | N2 | 50.3° | 59.2° |
| C9 | C8 | C6 | H12 | 120.7° | 119.9° |
| C9 | C8 | C6 | H11 | 120.8° | 119.9° |
| C9 | C8 | C6 | C7 | 171.0° | 179.2° |
| C9 | C8 | C6 | H7 | 69.7° | 60.8° |
| C8 | C9 | C10 | H14 | 65.0° | 62.3° |
| C8 | C9 | C10 | H15 | 174.7° | 177.6° |
| C9 | C8 | H12 | H11 | 117.8° | 120.1° |
| C3 | N1 | C2 | N | 179.9° | 179.9° |
| C3 | N1 | C2 | S | 1.3° | 0.1° |
| N1 | C3 | C4 | C5 | 179.2° | 179.9° |
| N1 | C3 | C4 | S | 0.5° | 0.1° |
| C2 | N1 | C3 | C4 | 1.2° | 0.1° |
| N1 | C2 | N | S | 178.4° | 180.0° |
| N1 | C2 | N | C | 178.9° | 0.0° |
| N1 | C2 | S | C4 | 0.9° | 0.0° |
| N1 | C2 | N | H3 | 1.1° | 180.0° |
| C3 | C4 | S | C2 | 0.2° | 0.0° |
| C3 | C4 | C5 | N2 | 92.5° | 90.0° |
| C3 | C4 | C5 | S | 178.6° | 180.0° |
| C3 | C4 | C5 | H5 | 28.2° | 150.0° |
| C3 | C4 | C5 | H4 | 146.8° | 30.0° |
| C2 | N | C | H3 | 180.0° | 179.9° |
| N | C2 | S | C4 | 179.4° | 180.0° |
| C2 | N | C | C1 | 166.9° | 180.0° |
| C2 | N | C | O | 10.7° | 0.0° |
| S | C2 | N | C | 0.5° | 180.0° |
| C2 | S | C4 | C5 | 178.7° | 179.9° |
| S | C2 | N | H3 | 179.5° | 0.0° |
| N | C | C1 | O | 177.6° | 179.9° |
| N | C | C1 | H1 | 177.6° | 0.0° |
| N | C | C1 | H2 | 62.4° | 120.0° |
| N | C | C1 | H | 57.6° | 120.0° |
| N2 | C5 | C4 | H5 | 120.7° | 120.1° |
| N2 | C5 | C4 | H4 | 120.7° | 120.0° |
| N2 | C5 | C4 | S | 86.1° | 90.1° |
| C5 | N2 | C6 | C8 | 175.6° | 174.2° |
| C5 | N2 | C6 | C7 | 58.2° | 54.2° |
| C5 | N2 | C6 | H7 | 64.7° | 65.8° |
| N2 | C5 | H5 | H4 | 117.8° | 120.1° |
| C5 | N2 | C11 | H16 | 76.4° | 54.2° |
| C5 | N2 | C11 | H17 | 43.8° | 65.8° |
| C6 | N2 | C5 | C4 | 75.8° | 166.3° |
| N2 | C6 | C8 | C7 | 120.7° | 120.0° |
| N2 | C6 | C8 | H7 | 120.0° | 120.0° |
| N2 | C6 | C7 | H7 | 122.8° | 119.9° |
| N2 | C6 | C7 | H9 | 180.0° | 52.8° |
| N2 | C6 | C7 | H10 | 60.0° | 172.7° |
| N2 | C6 | C7 | H8 | 60.0° | 67.2° |
| C6 | N2 | C5 | H5 | 163.5° | 73.7° |
| C6 | N2 | C5 | H4 | 44.9° | 46.4° |
| C6 | N2 | C11 | H16 | 53.2° | 178.2° |
| C6 | N2 | C11 | H17 | 173.4° | 58.2° |
| N2 | C6 | C8 | H12 | 70.4° | 179.1° |
| N2 | C6 | C8 | H11 | 171.0° | 60.7° |
| C4 | C5 | H5 | H4 | 117.8° | 119.9° |
| S | C4 | C5 | H5 | 153.2° | 30.0° |
| S | C4 | C5 | H4 | 34.6° | 150.0° |
| C8 | C6 | C7 | H7 | 119.0° | 120.0° |
| C8 | C6 | C7 | H9 | 61.8° | 67.3° |
| C8 | C6 | C7 | H10 | 178.2° | 52.7° |
| C8 | C6 | C7 | H8 | 58.2° | 172.8° |
| C6 | C8 | C9 | H13 | 70.9° | 62.3° |
| C6 | C8 | H12 | H11 | 117.7° | 120.1° |
| C | C1 | H1 | H2 | 120.0° | 120.1° |
| C | C1 | H1 | H | 120.0° | 120.0° |
| C | C1 | H2 | H | 120.0° | 120.0° |
| C1 | C | N | H3 | 13.1° | 0.0° |
| O | C | C1 | H1 | 0.0° | 180.0° |
| O | C | C1 | H2 | 120.0° | 59.9° |
| O | C | C1 | H | 120.0° | 60.1° |
| O | C | N | H3 | 169.3° | 179.9° |
| C6 | C7 | H9 | H10 | 120.0° | 120.0° |
| C6 | C7 | H9 | H8 | 120.0° | 120.0° |
| C6 | C7 | H10 | H8 | 120.0° | 120.1° |
| C7 | C6 | C8 | H12 | 50.2° | 60.9° |
| C7 | C6 | C8 | H11 | 68.3° | 59.3° |
| H9 | C7 | H10 | H8 | 120.0° | 119.9° |
| H9 | C7 | C6 | H7 | 57.2° | 172.7° |
| H10 | C7 | C6 | H7 | 62.8° | 67.3° |
| H8 | C7 | C6 | H7 | 177.2° | 52.8° |
| H7 | C6 | C8 | H12 | 169.5° | 59.1° |
| H7 | C6 | C8 | H11 | 51.0° | 179.3° |
| H1 | C1 | H2 | H | 120.0° | 119.9° |
| H16 | C11 | C10 | H14 | 176.1° | 59.2° |
| H16 | C11 | C10 | H15 | 63.6° | 60.8° |
| H17 | C11 | C10 | H14 | 63.7° | 179.2° |
| H17 | C11 | C10 | H15 | 56.6° | 59.1° |
| H14 | C10 | C9 | H13 | 174.2° | 177.7° |
| H15 | C10 | C9 | H13 | 54.0° | 57.6° |
| H13 | C9 | C8 | H12 | 168.4° | 57.6° |
| H13 | C9 | C8 | H11 | 49.8° | 177.8° |
| H22 | C15 | H20 | H21 | 120.0° | 120.0° |
