A1BAV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C10 | sing | 1.43Å | 1.43Å | |
| O2 | C11 | sing | 1.43Å | 1.42Å | |
| C10 | C9 | sing | 1.53Å | 1.56Å | |
| C12 | C11 | sing | 1.53Å | 1.50Å | |
| C12 | C8 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | O1 | sing | 1.43Å | 1.40Å | |
| C7 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C6 | sing | 1.38Å | 1.38Å | |
| C1 | C2 | sing | 1.51Å | 1.46Å | |
| C6 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C2 | C13 | sing | 1.46Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.40Å | Aromatic |
| C13 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| N3 | C5 | doub | 1.32Å | 1.37Å | Aromatic |
| C3 | N1 | sing | 1.37Å | 1.40Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | N2 | doub | 1.33Å | 1.37Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O2 | C11 | 118.3° | 114.0° |
| O2 | C10 | C9 | 116.6° | 109.4° |
| O2 | C10 | H13 | 107.7° | 109.5° |
| O2 | C10 | H14 | 107.6° | 109.5° |
| O2 | C11 | C12 | 110.4° | 109.4° |
| O2 | C11 | H16 | 109.2° | 109.5° |
| O2 | C11 | H15 | 109.2° | 109.6° |
| C10 | C9 | C8 | 115.4° | 109.2° |
| C10 | C9 | H11 | 108.0° | 109.5° |
| C10 | C9 | H12 | 108.0° | 109.6° |
| C9 | C10 | H13 | 107.6° | 109.5° |
| C9 | C10 | H14 | 107.6° | 109.5° |
| C11 | C12 | C8 | 106.6° | 109.2° |
| C11 | C12 | H17 | 110.2° | 109.5° |
| C11 | C12 | H18 | 110.2° | 109.6° |
| C12 | C11 | H16 | 109.2° | 109.4° |
| C12 | C11 | H15 | 109.2° | 109.5° |
| C12 | C8 | C9 | 105.7° | 109.0° |
| C12 | C8 | C7 | 110.4° | 109.6° |
| C12 | C8 | O1 | 111.9° | 109.6° |
| C8 | C12 | H17 | 110.2° | 109.5° |
| C8 | C12 | H18 | 110.2° | 109.5° |
| C9 | C8 | C7 | 112.6° | 109.5° |
| C9 | C8 | O1 | 106.5° | 109.5° |
| C8 | C9 | H11 | 108.0° | 109.5° |
| C8 | C9 | H12 | 108.0° | 109.6° |
| C7 | C8 | O1 | 109.6° | 109.6° |
| C8 | C7 | N4 | 115.4° | 109.5° |
| C8 | C7 | H8 | 108.0° | 109.4° |
| C8 | C7 | H9 | 108.0° | 109.5° |
| C8 | O1 | H10 | 109.5° | 114.0° |
| C7 | N4 | C6 | 125.0° | 120.0° |
| N4 | C7 | H8 | 108.0° | 109.5° |
| N4 | C7 | H9 | 108.0° | 109.5° |
| C7 | N4 | H7 | 105.5° | 120.0° |
| N4 | C6 | C13 | 122.2° | 120.8° |
| N4 | C6 | N3 | 118.0° | 120.8° |
| C6 | N4 | H7 | 105.5° | 120.0° |
| C1 | C2 | C13 | 126.3° | 126.6° |
| C1 | C2 | C3 | 124.6° | 126.6° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C13 | C6 | N3 | 119.8° | 118.3° |
| C6 | C13 | C2 | 138.9° | 135.1° |
| C6 | C13 | C4 | 115.6° | 118.7° |
| C6 | N3 | C5 | 117.8° | 121.0° |
| C13 | C2 | C3 | 109.1° | 106.8° |
| C2 | C13 | C4 | 105.5° | 106.2° |
| C2 | C3 | N1 | 108.3° | 109.8° |
| C2 | C3 | H4 | 125.9° | 125.1° |
| C13 | C4 | N1 | 109.7° | 107.2° |
| C13 | C4 | N2 | 125.9° | 118.5° |
| N3 | C5 | N2 | 128.3° | 122.7° |
| N3 | C5 | H6 | 115.9° | 118.6° |
| C3 | N1 | C4 | 107.3° | 110.0° |
| N1 | C3 | H4 | 125.8° | 125.1° |
| C3 | N1 | H5 | 126.3° | 125.0° |
| N1 | C4 | N2 | 124.3° | 134.3° |
| C4 | N1 | H5 | 126.4° | 125.0° |
| C4 | N2 | C5 | 112.7° | 120.7° |
| N2 | C5 | H6 | 115.9° | 118.6° |
| H11 | C9 | H12 | 109.4° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.6° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H16 | C11 | H15 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C10 | C9 | H13 | 121.0° | 120.1° |
| O2 | C10 | C9 | H14 | 121.0° | 120.0° |
| C10 | O2 | C11 | C12 | 48.3° | 61.2° |
| O2 | C10 | C9 | C8 | 23.7° | 57.6° |
| O2 | C10 | C9 | H11 | 97.1° | 62.3° |
| O2 | C10 | C9 | H12 | 144.6° | 177.6° |
| O2 | C10 | H13 | H14 | 116.8° | 120.0° |
| C10 | O2 | C11 | H16 | 71.9° | 178.9° |
| C10 | O2 | C11 | H15 | 168.4° | 58.8° |
| C11 | O2 | C10 | C9 | 24.9° | 61.2° |
| O2 | C11 | C12 | H16 | 120.1° | 119.9° |
| O2 | C11 | C12 | H15 | 120.1° | 120.1° |
| O2 | C11 | C12 | C8 | 70.8° | 57.7° |
| O2 | C11 | C12 | H17 | 169.7° | 177.5° |
| O2 | C11 | C12 | H18 | 48.8° | 62.3° |
| C11 | O2 | C10 | H13 | 145.9° | 58.9° |
| C11 | O2 | C10 | H14 | 96.1° | 178.9° |
| O2 | C11 | H16 | H15 | 119.5° | 120.1° |
| C10 | C9 | C8 | C12 | 44.6° | 56.9° |
| C10 | C9 | C8 | H11 | 120.9° | 119.9° |
| C10 | C9 | C8 | H12 | 120.9° | 120.0° |
| C10 | C9 | C8 | C7 | 165.3° | 176.8° |
| C10 | C9 | C8 | O1 | 74.6° | 62.9° |
| C10 | C9 | H11 | H12 | 117.3° | 120.2° |
| C9 | C10 | H13 | H14 | 116.7° | 120.0° |
| C11 | C12 | C8 | H17 | 119.6° | 119.9° |
| C11 | C12 | C8 | H18 | 119.6° | 120.0° |
| C11 | C12 | C8 | C9 | 66.9° | 57.0° |
| C11 | C12 | C8 | C7 | 171.1° | 176.8° |
| C11 | C12 | C8 | O1 | 48.7° | 62.9° |
| C11 | C12 | H17 | H18 | 121.3° | 120.2° |
| C12 | C11 | H16 | H15 | 119.6° | 120.0° |
| C12 | C8 | C9 | C7 | 120.6° | 119.9° |
| C12 | C8 | C9 | O1 | 119.2° | 119.9° |
| C12 | C8 | C7 | O1 | 123.7° | 120.3° |
| C12 | C8 | C7 | N4 | 168.1° | 55.5° |
| C12 | C8 | C9 | H11 | 76.2° | 62.9° |
| C12 | C8 | C9 | H12 | 165.5° | 176.9° |
| C8 | C12 | H17 | H18 | 121.3° | 120.1° |
| C8 | C12 | C11 | H16 | 49.4° | 177.6° |
| C8 | C12 | C11 | H15 | 169.1° | 62.4° |
| C12 | C8 | C7 | H8 | 71.0° | 64.5° |
| C12 | C8 | C7 | H9 | 47.2° | 175.5° |
| C12 | C8 | O1 | H10 | 180.0° | 60.4° |
| C9 | C8 | C7 | O1 | 118.4° | 120.2° |
| C9 | C8 | C7 | N4 | 50.2° | 175.1° |
| C8 | C9 | H11 | H12 | 117.3° | 120.2° |
| C9 | C8 | C12 | H17 | 173.6° | 176.9° |
| C9 | C8 | C12 | H18 | 52.7° | 63.0° |
| C8 | C9 | C10 | H13 | 144.8° | 62.5° |
| C8 | C9 | C10 | H14 | 97.3° | 177.6° |
| C9 | C8 | C7 | H8 | 171.1° | 55.0° |
| C9 | C8 | C7 | H9 | 70.7° | 65.0° |
| C9 | C8 | O1 | H10 | 64.9° | 180.0° |
| C8 | C7 | N4 | H8 | 120.9° | 120.0° |
| C8 | C7 | N4 | H9 | 120.9° | 120.0° |
| C8 | C7 | N4 | C6 | 87.0° | 180.0° |
| C7 | C8 | C9 | H11 | 44.4° | 57.0° |
| C7 | C8 | C9 | H12 | 73.9° | 63.2° |
| C7 | C8 | C12 | H17 | 51.5° | 63.3° |
| C7 | C8 | C12 | H18 | 69.4° | 56.9° |
| C8 | C7 | H8 | H9 | 117.3° | 120.0° |
| C8 | C7 | N4 | H7 | 150.9° | 0.0° |
| C7 | C8 | O1 | H10 | 57.2° | 59.8° |
| O1 | C8 | C7 | N4 | 68.2° | 64.8° |
| O1 | C8 | C9 | H11 | 164.6° | 177.2° |
| O1 | C8 | C9 | H12 | 46.3° | 57.1° |
| O1 | C8 | C12 | H17 | 70.9° | 57.0° |
| O1 | C8 | C12 | H18 | 168.2° | 177.2° |
| O1 | C8 | C7 | H8 | 52.7° | 175.2° |
| O1 | C8 | C7 | H9 | 170.9° | 55.2° |
| C7 | N4 | C6 | H7 | 122.1° | 179.9° |
| C7 | N4 | C6 | C13 | 169.7° | 179.9° |
| C7 | N4 | C6 | N3 | 9.8° | 0.0° |
| N4 | C7 | H8 | H9 | 117.3° | 120.0° |
| N4 | C6 | C13 | N3 | 179.5° | 179.9° |
| N4 | C6 | C13 | C2 | 0.3° | 0.1° |
| N4 | C6 | C13 | C4 | 179.8° | 180.0° |
| N4 | C6 | N3 | C5 | 179.9° | 179.9° |
| C6 | N4 | C7 | H8 | 33.9° | 60.0° |
| C6 | N4 | C7 | H9 | 152.1° | 60.0° |
| C1 | C2 | C13 | C6 | 1.6° | 0.1° |
| C1 | C2 | C13 | C3 | 178.4° | 180.0° |
| C1 | C2 | C13 | C4 | 178.9° | 180.0° |
| C1 | C2 | C3 | N1 | 179.2° | 180.0° |
| C1 | C2 | C3 | H4 | 0.8° | 0.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C6 | C13 | C2 | C4 | 179.5° | 179.9° |
| C6 | C13 | C2 | C3 | 180.0° | 179.9° |
| C13 | C6 | N3 | C5 | 0.3° | 0.0° |
| C6 | C13 | C4 | N1 | 179.7° | 180.0° |
| C6 | C13 | C4 | N2 | 0.1° | 0.0° |
| C13 | C6 | N4 | H7 | 47.6° | 0.0° |
| N3 | C6 | C13 | C2 | 179.2° | 180.0° |
| N3 | C6 | C13 | C4 | 0.3° | 0.0° |
| C6 | N3 | C5 | N2 | 0.0° | 0.1° |
| C6 | N3 | C5 | H6 | 180.0° | 180.0° |
| N3 | C6 | N4 | H7 | 132.0° | 179.9° |
| C13 | C2 | C3 | N1 | 0.8° | 0.0° |
| C2 | C13 | C4 | N1 | 0.1° | 0.0° |
| C2 | C13 | C4 | N2 | 179.8° | 180.0° |
| C13 | C2 | C3 | H4 | 179.2° | 180.0° |
| C13 | C2 | C1 | H3 | 89.0° | 90.0° |
| C13 | C2 | C1 | H1 | 151.0° | 150.0° |
| C13 | C2 | C1 | H2 | 31.0° | 30.0° |
| C3 | C2 | C13 | C4 | 0.5° | 0.0° |
| C2 | C3 | N1 | H4 | 180.0° | 180.0° |
| C2 | C3 | N1 | C4 | 0.7° | 0.0° |
| C3 | C2 | C1 | H3 | 89.1° | 90.0° |
| C3 | C2 | C1 | H1 | 30.9° | 30.0° |
| C3 | C2 | C1 | H2 | 150.9° | 150.0° |
| C2 | C3 | N1 | H5 | 179.3° | 179.9° |
| C13 | C4 | N1 | C3 | 0.4° | 0.0° |
| C13 | C4 | N1 | N2 | 179.9° | 180.0° |
| C13 | C4 | N2 | C5 | 0.4° | 0.0° |
| C13 | C4 | N1 | H5 | 179.6° | 179.9° |
| N3 | C5 | N2 | C4 | 0.3° | 0.1° |
| N3 | C5 | N2 | H6 | 180.0° | 179.9° |
| C3 | N1 | C4 | H5 | 180.0° | 179.9° |
| C3 | N1 | C4 | N2 | 179.7° | 180.0° |
| N1 | C4 | N2 | C5 | 179.4° | 180.0° |
| C4 | N1 | C3 | H4 | 179.3° | 180.0° |
| C4 | N2 | C5 | H6 | 179.7° | 180.0° |
| N2 | C4 | N1 | H5 | 0.3° | 0.1° |
| H4 | C3 | N1 | H5 | 0.7° | 0.1° |
| H11 | C9 | C10 | H13 | 23.9° | 177.7° |
| H11 | C9 | C10 | H14 | 141.9° | 57.7° |
| H12 | C9 | C10 | H13 | 94.3° | 57.5° |
| H12 | C9 | C10 | H14 | 23.6° | 62.4° |
| H17 | C12 | C11 | H16 | 70.2° | 62.5° |
| H17 | C12 | C11 | H15 | 49.5° | 57.5° |
| H18 | C12 | C11 | H16 | 168.9° | 57.7° |
| H18 | C12 | C11 | H15 | 71.4° | 177.7° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H8 | C7 | N4 | H7 | 88.3° | 119.9° |
| H9 | C7 | N4 | H7 | 30.0° | 120.0° |
