A1B39
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.50Å | 1.51Å | |
| C4 | O1 | doub | 1.21Å | 1.22Å | |
| N1 | C4 | sing | 1.33Å | 1.36Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.44Å | Aromatic |
| C9 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| C14 | N1 | sing | 1.46Å | 1.47Å | |
| C1 | C14 | sing | 1.53Å | 1.53Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.7° | 120.0° |
| N | C | C1 | 116.1° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.1° | 120.0° |
| C | C1 | C2 | 110.8° | 109.6° |
| C | C1 | C14 | 110.8° | 109.5° |
| C | C1 | H | 108.9° | 109.7° |
| C1 | C2 | C3 | 108.1° | 108.4° |
| C2 | C1 | C14 | 108.8° | 108.6° |
| C1 | C2 | H5 | 109.8° | 109.7° |
| C1 | C2 | H4 | 109.8° | 109.7° |
| C2 | C1 | H | 108.7° | 109.6° |
| C2 | C3 | C4 | 113.7° | 109.9° |
| C2 | C3 | H7 | 108.4° | 109.4° |
| C2 | C3 | H6 | 108.4° | 109.3° |
| C3 | C2 | H5 | 109.8° | 109.7° |
| C3 | C2 | H4 | 109.8° | 109.7° |
| C3 | C4 | O1 | 119.8° | 118.2° |
| C3 | C4 | N1 | 118.0° | 123.5° |
| C4 | C3 | H7 | 108.4° | 109.4° |
| C4 | C3 | H6 | 108.4° | 109.4° |
| O1 | C4 | N1 | 122.2° | 118.3° |
| C4 | N1 | C5 | 119.2° | 118.0° |
| C4 | N1 | C14 | 126.3° | 124.1° |
| N1 | C5 | C6 | 114.3° | 109.5° |
| C5 | N1 | C14 | 114.4° | 117.9° |
| N1 | C5 | H9 | 108.2° | 109.5° |
| N1 | C5 | H8 | 108.3° | 109.4° |
| C5 | C6 | C7 | 121.2° | 119.7° |
| C5 | C6 | C13 | 120.0° | 119.7° |
| C6 | C5 | H9 | 108.3° | 109.5° |
| C6 | C5 | H8 | 108.2° | 109.5° |
| C6 | C7 | C8 | 121.8° | 120.7° |
| C7 | C6 | C13 | 118.8° | 120.6° |
| C6 | C7 | H10 | 119.1° | 119.7° |
| C7 | C8 | C9 | 118.1° | 119.8° |
| C8 | C7 | H10 | 119.1° | 119.7° |
| C7 | C8 | H11 | 120.9° | 120.1° |
| C8 | C9 | N2 | 130.7° | 133.6° |
| C8 | C9 | C12 | 121.7° | 119.3° |
| C9 | C8 | H11 | 121.0° | 120.1° |
| C9 | N2 | C10 | 108.9° | 109.9° |
| N2 | C9 | C12 | 107.6° | 107.1° |
| C9 | N2 | H1 | 125.6° | 125.1° |
| N2 | C10 | C11 | 109.9° | 110.0° |
| N2 | C10 | H12 | 125.0° | 125.1° |
| C10 | N2 | H1 | 125.5° | 125.0° |
| C10 | C11 | C12 | 106.9° | 107.0° |
| C11 | C10 | H12 | 125.0° | 125.0° |
| C10 | C11 | H13 | 126.6° | 126.5° |
| C11 | C12 | C9 | 106.6° | 106.0° |
| C11 | C12 | C13 | 135.0° | 134.0° |
| C12 | C11 | H13 | 126.5° | 126.5° |
| C9 | C12 | C13 | 118.4° | 119.9° |
| C12 | C13 | C6 | 121.1° | 119.7° |
| C12 | C13 | H14 | 119.5° | 120.1° |
| C6 | C13 | H14 | 119.5° | 120.2° |
| N1 | C14 | C1 | 111.2° | 110.4° |
| N1 | C14 | H16 | 109.0° | 109.3° |
| N1 | C14 | H15 | 109.1° | 109.3° |
| C1 | C14 | H16 | 109.1° | 109.0° |
| C1 | C14 | H15 | 109.0° | 109.5° |
| C14 | C1 | H | 108.7° | 109.8° |
| H9 | C5 | H8 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.5° | 109.4° |
| H5 | C2 | H4 | 109.5° | 109.7° |
| H16 | C14 | H15 | 109.4° | 109.3° |
| H3 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 179.5° | 180.0° |
| N | C | C1 | C2 | 112.7° | 60.0° |
| N | C | C1 | C14 | 126.4° | 179.0° |
| N | C | C1 | H | 6.9° | 60.4° |
| C | N | H3 | H2 | 180.0° | 179.9° |
| O | C | C1 | C2 | 66.9° | 120.0° |
| O | C | C1 | C14 | 54.0° | 1.0° |
| O | C | C1 | H | 173.6° | 119.6° |
| O | C | N | H3 | 0.0° | 179.9° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C14 | 122.0° | 119.6° |
| C | C1 | C2 | H | 119.6° | 120.5° |
| C | C1 | C2 | C3 | 172.7° | 172.7° |
| C | C1 | C14 | N1 | 170.9° | 170.7° |
| C | C1 | C14 | H | 119.7° | 120.6° |
| C | C1 | C2 | H5 | 52.9° | 67.6° |
| C | C1 | C2 | H4 | 67.5° | 53.0° |
| C | C1 | C14 | H16 | 68.8° | 69.2° |
| C | C1 | C14 | H15 | 50.6° | 50.3° |
| C1 | C | N | H3 | 179.5° | 0.1° |
| C1 | C | N | H2 | 0.5° | 180.0° |
| C1 | C2 | C3 | H5 | 119.8° | 119.7° |
| C1 | C2 | C3 | H4 | 119.8° | 119.8° |
| C1 | C2 | C3 | C4 | 51.2° | 48.9° |
| C2 | C1 | C14 | N1 | 48.9° | 51.1° |
| C2 | C1 | C14 | H | 118.3° | 119.8° |
| C1 | C2 | C3 | H7 | 69.5° | 169.0° |
| C1 | C2 | C3 | H6 | 171.8° | 71.2° |
| C1 | C2 | H5 | H4 | 120.6° | 120.6° |
| C2 | C1 | C14 | H16 | 169.1° | 171.2° |
| C2 | C1 | C14 | H15 | 71.4° | 69.3° |
| C2 | C3 | C4 | H7 | 120.6° | 120.1° |
| C2 | C3 | C4 | H6 | 120.6° | 120.0° |
| C2 | C3 | C4 | O1 | 157.8° | 162.4° |
| C2 | C3 | C4 | N1 | 21.7° | 17.6° |
| C3 | C2 | C1 | C14 | 65.2° | 67.7° |
| C2 | C3 | H7 | H6 | 118.1° | 119.7° |
| C3 | C2 | H5 | H4 | 120.6° | 120.5° |
| C3 | C2 | C1 | H | 53.1° | 52.3° |
| C3 | C4 | O1 | N1 | 179.5° | 180.0° |
| C3 | C4 | N1 | C5 | 176.8° | 177.8° |
| C3 | C4 | N1 | C14 | 5.8° | 2.5° |
| C4 | C3 | H7 | H6 | 118.1° | 119.9° |
| C4 | C3 | C2 | H5 | 170.9° | 70.8° |
| C4 | C3 | C2 | H4 | 68.6° | 168.7° |
| O1 | C4 | N1 | C5 | 3.7° | 2.2° |
| O1 | C4 | N1 | C14 | 173.7° | 177.5° |
| O1 | C4 | C3 | H7 | 81.6° | 42.3° |
| O1 | C4 | C3 | H6 | 37.2° | 77.6° |
| C4 | N1 | C5 | C14 | 177.7° | 179.8° |
| C4 | N1 | C5 | C6 | 87.5° | 90.0° |
| C4 | N1 | C14 | C1 | 20.0° | 19.5° |
| C4 | N1 | C5 | H9 | 33.2° | 150.0° |
| C4 | N1 | C5 | H8 | 151.8° | 30.0° |
| N1 | C4 | C3 | H7 | 98.9° | 137.7° |
| N1 | C4 | C3 | H6 | 142.3° | 102.4° |
| C4 | N1 | C14 | H16 | 140.3° | 139.4° |
| C4 | N1 | C14 | H15 | 100.3° | 101.0° |
| N1 | C5 | C6 | H9 | 120.7° | 120.0° |
| N1 | C5 | C6 | H8 | 120.7° | 119.9° |
| N1 | C5 | C6 | C7 | 2.2° | 90.0° |
| N1 | C5 | C6 | C13 | 177.9° | 90.3° |
| C5 | N1 | C14 | C1 | 162.5° | 160.8° |
| N1 | C5 | H9 | H8 | 117.8° | 120.0° |
| C5 | N1 | C14 | H16 | 42.2° | 40.8° |
| C5 | N1 | C14 | H15 | 77.3° | 78.7° |
| C5 | C6 | C7 | C13 | 179.8° | 179.7° |
| C5 | C6 | C7 | C8 | 177.7° | 180.0° |
| C5 | C6 | C13 | C12 | 178.7° | 180.0° |
| C6 | C5 | N1 | C14 | 94.8° | 89.8° |
| C6 | C5 | H9 | H8 | 117.8° | 120.0° |
| C5 | C6 | C7 | H10 | 2.3° | 0.0° |
| C5 | C6 | C13 | H14 | 1.3° | 0.0° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.9° | 0.0° |
| C7 | C6 | C13 | C12 | 1.1° | 0.3° |
| C7 | C6 | C5 | H9 | 122.9° | 30.0° |
| C7 | C6 | C5 | H8 | 118.5° | 150.0° |
| C6 | C7 | C8 | H11 | 179.2° | 180.0° |
| C7 | C6 | C13 | H14 | 178.9° | 179.8° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | N2 | 178.1° | 180.0° |
| C7 | C8 | C9 | C12 | 1.5° | 0.2° |
| C8 | C7 | C6 | C13 | 2.1° | 0.3° |
| C8 | C9 | N2 | C12 | 179.6° | 179.8° |
| C8 | C9 | N2 | C10 | 179.7° | 179.7° |
| C8 | C9 | C12 | C11 | 179.3° | 179.7° |
| C8 | C9 | C12 | C13 | 2.5° | 0.2° |
| C9 | C8 | C7 | H10 | 179.1° | 180.0° |
| C8 | C9 | N2 | H1 | 0.3° | 0.0° |
| C9 | N2 | C10 | H1 | 180.0° | 179.6° |
| C9 | N2 | C10 | C11 | 0.0° | 0.1° |
| N2 | C9 | C12 | C11 | 1.1° | 0.1° |
| N2 | C9 | C12 | C13 | 177.2° | 180.0° |
| N2 | C9 | C8 | H11 | 2.0° | 0.0° |
| C9 | N2 | C10 | H12 | 180.0° | 179.9° |
| N2 | C10 | C11 | H12 | 180.0° | 180.0° |
| N2 | C10 | C11 | C12 | 0.7° | 0.0° |
| C10 | N2 | C9 | C12 | 0.7° | 0.1° |
| N2 | C10 | C11 | H13 | 179.3° | 179.9° |
| C10 | C11 | C12 | H13 | 180.0° | 179.9° |
| C10 | C11 | C12 | C9 | 1.1° | 0.1° |
| C10 | C11 | C12 | C13 | 176.8° | 180.0° |
| C11 | C10 | N2 | H1 | 180.0° | 179.7° |
| C11 | C12 | C9 | C13 | 178.2° | 179.9° |
| C11 | C12 | C13 | C6 | 178.8° | 180.0° |
| C12 | C11 | C10 | H12 | 179.3° | 180.0° |
| C11 | C12 | C13 | H14 | 1.2° | 0.1° |
| C9 | C12 | C13 | C6 | 1.1° | 0.1° |
| C12 | C9 | C8 | H11 | 178.5° | 179.8° |
| C9 | C12 | C13 | H14 | 178.9° | 180.0° |
| C9 | C12 | C11 | H13 | 178.9° | 180.0° |
| C12 | C9 | N2 | H1 | 179.3° | 179.8° |
| C12 | C13 | C6 | H14 | 180.0° | 179.9° |
| C13 | C12 | C11 | H13 | 3.2° | 0.1° |
| C13 | C6 | C5 | H9 | 57.2° | 149.7° |
| C13 | C6 | C5 | H8 | 61.4° | 29.7° |
| C13 | C6 | C7 | H10 | 177.8° | 179.7° |
| N1 | C14 | C1 | H16 | 120.3° | 120.1° |
| N1 | C14 | C1 | H15 | 120.3° | 120.4° |
| C14 | N1 | C5 | H9 | 144.5° | 30.2° |
| C14 | N1 | C5 | H8 | 25.9° | 150.2° |
| N1 | C14 | H16 | H15 | 119.2° | 119.6° |
| N1 | C14 | C1 | H | 69.4° | 68.7° |
| C14 | C1 | C2 | H5 | 175.0° | 52.0° |
| C14 | C1 | C2 | H4 | 54.6° | 172.6° |
| C1 | C14 | H16 | H15 | 119.2° | 119.7° |
| H10 | C7 | C8 | H11 | 0.8° | 0.1° |
| H12 | C10 | C11 | H13 | 0.6° | 0.1° |
| H12 | C10 | N2 | H1 | 0.0° | 0.3° |
| H7 | C3 | C2 | H5 | 50.3° | 49.3° |
| H7 | C3 | C2 | H4 | 170.8° | 71.2° |
| H6 | C3 | C2 | H5 | 68.4° | 169.1° |
| H6 | C3 | C2 | H4 | 52.0° | 48.6° |
| H5 | C2 | C1 | H | 66.7° | 172.0° |
| H4 | C2 | C1 | H | 172.9° | 67.5° |
| H16 | C14 | C1 | H | 50.8° | 51.4° |
| H15 | C14 | C1 | H | 170.3° | 170.9° |
