A1BUA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | N1 | doub | 1.30Å | 1.30Å | Aromatic |
| N1 | O1 | sing | 1.21Å | 1.41Å | Aromatic |
| O1 | C3 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.47Å | |
| C3 | C5 | doub | 1.37Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | O2 | doub | 1.22Å | 1.23Å | |
| C6 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | doub | 1.29Å | 1.34Å | |
| C10 | C11 | sing | 1.50Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C2 | C5 | sing | 1.47Å | 1.41Å | Aromatic |
| C9 | C14 | sing | 1.50Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 119.0° | 127.4° |
| C1 | C2 | C5 | 130.1° | 127.3° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | N1 | O1 | 106.2° | 112.3° |
| N1 | C2 | C5 | 110.8° | 105.3° |
| N1 | O1 | C3 | 108.4° | 113.1° |
| O1 | C3 | C4 | 115.7° | 126.8° |
| O1 | C3 | C5 | 109.5° | 106.4° |
| C4 | C3 | C5 | 134.7° | 126.8° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.5° | 109.5° |
| C3 | C5 | C6 | 125.6° | 128.6° |
| C3 | C5 | C2 | 105.0° | 102.9° |
| C5 | C6 | O2 | 121.4° | 120.0° |
| C5 | C6 | N2 | 118.1° | 120.0° |
| C6 | C5 | C2 | 129.3° | 128.6° |
| O2 | C6 | N2 | 120.3° | 120.0° |
| C6 | N2 | C7 | 123.3° | 120.0° |
| C6 | N2 | H7 | 118.3° | 120.1° |
| N2 | C7 | C8 | 112.1° | 109.5° |
| N2 | C7 | H9 | 108.8° | 109.5° |
| N2 | C7 | H8 | 108.8° | 109.4° |
| C7 | N2 | H7 | 118.4° | 120.0° |
| C7 | C8 | C9 | 114.2° | 109.5° |
| C8 | C7 | H9 | 108.8° | 109.5° |
| C8 | C7 | H8 | 108.8° | 109.5° |
| C7 | C8 | H10 | 108.3° | 109.5° |
| C7 | C8 | H11 | 108.3° | 109.5° |
| C8 | C9 | C10 | 120.4° | 118.0° |
| C8 | C9 | C14 | 117.8° | 118.0° |
| C9 | C8 | H10 | 108.3° | 109.5° |
| C9 | C8 | H11 | 108.3° | 109.4° |
| C9 | C10 | C11 | 124.7° | 124.1° |
| C10 | C9 | C14 | 121.7° | 124.0° |
| C9 | C10 | H12 | 117.7° | 118.0° |
| C10 | C11 | C12 | 112.5° | 110.1° |
| C11 | C10 | H12 | 117.7° | 117.9° |
| C10 | C11 | H14 | 108.7° | 109.3° |
| C10 | C11 | H13 | 108.7° | 109.4° |
| C11 | C12 | C13 | 115.3° | 108.4° |
| C12 | C11 | H14 | 108.7° | 109.4° |
| C12 | C11 | H13 | 108.7° | 109.4° |
| C11 | C12 | H16 | 108.0° | 109.7° |
| C11 | C12 | H15 | 108.0° | 109.7° |
| C12 | C13 | C14 | 112.2° | 108.2° |
| C12 | C13 | H18 | 108.8° | 110.2° |
| C12 | C13 | H17 | 108.8° | 109.6° |
| C13 | C12 | H16 | 108.0° | 109.6° |
| C13 | C12 | H15 | 108.0° | 109.6° |
| C13 | C14 | C9 | 113.2° | 110.0° |
| C14 | C13 | H18 | 108.8° | 109.6° |
| C14 | C13 | H17 | 108.8° | 109.6° |
| C13 | C14 | H20 | 108.5° | 109.4° |
| C13 | C14 | H19 | 108.6° | 109.3° |
| C9 | C14 | H20 | 108.5° | 109.4° |
| C9 | C14 | H19 | 108.5° | 109.2° |
| H4 | C4 | H6 | 109.4° | 109.5° |
| H4 | C4 | H5 | 109.4° | 109.5° |
| H6 | C4 | H5 | 109.5° | 109.5° |
| H9 | C7 | H8 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H18 | C13 | H17 | 109.5° | 109.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H14 | C11 | H13 | 109.4° | 109.3° |
| H16 | C12 | H15 | 109.5° | 109.8° |
| H20 | C14 | H19 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C5 | 177.7° | 180.0° |
| C1 | C2 | N1 | O1 | 179.4° | 180.0° |
| C1 | C2 | C5 | C3 | 179.3° | 180.0° |
| C1 | C2 | C5 | C6 | 2.1° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | N1 | O1 | C3 | 1.4° | 0.0° |
| N1 | C2 | C5 | C3 | 3.4° | 0.0° |
| N1 | C2 | C5 | C6 | 179.4° | 180.0° |
| N1 | C2 | C1 | H1 | 0.0° | 90.0° |
| N1 | C2 | C1 | H2 | 120.0° | 149.9° |
| N1 | C2 | C1 | H3 | 120.0° | 30.0° |
| N1 | O1 | C3 | C4 | 178.3° | 180.0° |
| N1 | O1 | C3 | C5 | 0.8° | 0.0° |
| O1 | N1 | C2 | C5 | 2.9° | 0.0° |
| O1 | C3 | C4 | C5 | 176.7° | 180.0° |
| O1 | C3 | C5 | C6 | 179.8° | 180.0° |
| O1 | C3 | C5 | C2 | 2.4° | 0.0° |
| O1 | C3 | C4 | H4 | 0.0° | 90.1° |
| O1 | C3 | C4 | H6 | 120.0° | 29.9° |
| O1 | C3 | C4 | H5 | 120.0° | 149.9° |
| C4 | C3 | C5 | C6 | 3.4° | 0.0° |
| C4 | C3 | C5 | C2 | 179.2° | 180.0° |
| C3 | C4 | H4 | H6 | 120.0° | 120.0° |
| C3 | C4 | H4 | H5 | 120.0° | 120.0° |
| C3 | C4 | H6 | H5 | 120.0° | 120.0° |
| C3 | C5 | C6 | C2 | 176.7° | 180.0° |
| C3 | C5 | C6 | O2 | 138.7° | 90.0° |
| C3 | C5 | C6 | N2 | 45.4° | 90.0° |
| C5 | C3 | C4 | H4 | 176.7° | 90.0° |
| C5 | C3 | C4 | H6 | 63.3° | 150.0° |
| C5 | C3 | C4 | H5 | 56.7° | 30.0° |
| C5 | C6 | O2 | N2 | 175.8° | 180.0° |
| C5 | C6 | N2 | C7 | 173.4° | 180.0° |
| C5 | C6 | N2 | H7 | 6.6° | 0.0° |
| O2 | C6 | N2 | C7 | 2.5° | 0.0° |
| O2 | C6 | C5 | C2 | 44.6° | 90.0° |
| O2 | C6 | N2 | H7 | 177.4° | 180.0° |
| C6 | N2 | C7 | H7 | 180.0° | 180.0° |
| C6 | N2 | C7 | C8 | 169.2° | 180.0° |
| N2 | C6 | C5 | C2 | 131.3° | 90.0° |
| C6 | N2 | C7 | H9 | 48.8° | 60.0° |
| C6 | N2 | C7 | H8 | 70.4° | 60.0° |
| N2 | C7 | C8 | H9 | 120.4° | 120.0° |
| N2 | C7 | C8 | H8 | 120.4° | 120.0° |
| N2 | C7 | C8 | C9 | 160.0° | 180.0° |
| N2 | C7 | H9 | H8 | 118.8° | 120.0° |
| N2 | C7 | C8 | H10 | 39.3° | 60.0° |
| N2 | C7 | C8 | H11 | 79.4° | 60.0° |
| C7 | C8 | C9 | H10 | 120.7° | 120.0° |
| C7 | C8 | C9 | H11 | 120.7° | 120.0° |
| C7 | C8 | C9 | C10 | 46.7° | 95.0° |
| C7 | C8 | C9 | C14 | 131.2° | 85.0° |
| C8 | C7 | H9 | H8 | 118.8° | 120.0° |
| C7 | C8 | H10 | H11 | 117.9° | 120.0° |
| C8 | C7 | N2 | H7 | 10.9° | 0.0° |
| C8 | C9 | C10 | C14 | 177.8° | 179.9° |
| C8 | C9 | C10 | C11 | 179.5° | 179.6° |
| C8 | C9 | C14 | C13 | 163.7° | 162.5° |
| C9 | C8 | C7 | H9 | 79.6° | 60.0° |
| C9 | C8 | C7 | H8 | 39.5° | 60.0° |
| C9 | C8 | H10 | H11 | 117.8° | 120.0° |
| C8 | C9 | C10 | H12 | 0.4° | 0.8° |
| C8 | C9 | C14 | H20 | 75.7° | 42.3° |
| C8 | C9 | C14 | H19 | 43.1° | 77.5° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 9.9° | 16.8° |
| C10 | C9 | C14 | C13 | 18.4° | 17.5° |
| C10 | C9 | C8 | H10 | 74.0° | 25.1° |
| C10 | C9 | C8 | H11 | 167.4° | 145.0° |
| C9 | C10 | C11 | H14 | 130.3° | 103.3° |
| C9 | C10 | C11 | H13 | 110.6° | 137.0° |
| C10 | C9 | C14 | H20 | 102.1° | 137.6° |
| C10 | C9 | C14 | H19 | 139.0° | 102.6° |
| C10 | C11 | C12 | H14 | 120.5° | 120.2° |
| C10 | C11 | C12 | H13 | 120.5° | 120.2° |
| C10 | C11 | C12 | C13 | 35.7° | 49.4° |
| C11 | C10 | C9 | C14 | 1.7° | 0.4° |
| C10 | C11 | H14 | H13 | 118.6° | 119.7° |
| C10 | C11 | C12 | H16 | 85.1° | 70.2° |
| C10 | C11 | C12 | H15 | 156.5° | 169.1° |
| C11 | C12 | C13 | H16 | 120.9° | 119.7° |
| C11 | C12 | C13 | H15 | 120.8° | 119.7° |
| C11 | C12 | C13 | C14 | 53.2° | 67.7° |
| C12 | C11 | C10 | H12 | 170.1° | 162.8° |
| C11 | C12 | C13 | H18 | 173.6° | 52.1° |
| C11 | C12 | C13 | H17 | 67.2° | 172.8° |
| C12 | C11 | H14 | H13 | 118.6° | 119.7° |
| C11 | C12 | H16 | H15 | 117.4° | 120.6° |
| C12 | C13 | C14 | H18 | 120.4° | 120.2° |
| C12 | C13 | C14 | H17 | 120.4° | 119.5° |
| C12 | C13 | C14 | C9 | 42.9° | 49.9° |
| C12 | C13 | H18 | H17 | 118.8° | 120.7° |
| C13 | C12 | C11 | H14 | 156.2° | 70.7° |
| C13 | C12 | C11 | H13 | 84.8° | 169.6° |
| C13 | C12 | H16 | H15 | 117.3° | 120.5° |
| C12 | C13 | C14 | H20 | 77.6° | 170.1° |
| C12 | C13 | C14 | H19 | 163.5° | 70.1° |
| C13 | C14 | C9 | H20 | 120.6° | 120.2° |
| C13 | C14 | C9 | H19 | 120.6° | 120.0° |
| C14 | C13 | H18 | H17 | 118.7° | 120.3° |
| C14 | C13 | C12 | H16 | 67.7° | 52.0° |
| C14 | C13 | C12 | H15 | 174.0° | 172.6° |
| C13 | C14 | H20 | H19 | 118.3° | 119.7° |
| C5 | C2 | C1 | H1 | 177.2° | 90.0° |
| C5 | C2 | C1 | H2 | 57.1° | 30.0° |
| C5 | C2 | C1 | H3 | 62.8° | 150.0° |
| C14 | C9 | C8 | H10 | 108.1° | 155.0° |
| C14 | C9 | C8 | H11 | 10.5° | 35.0° |
| C14 | C9 | C10 | H12 | 178.2° | 179.3° |
| C9 | C14 | C13 | H18 | 163.3° | 70.3° |
| C9 | C14 | C13 | H17 | 77.5° | 169.4° |
| C9 | C14 | H20 | H19 | 118.3° | 119.7° |
| H4 | C4 | H6 | H5 | 119.9° | 120.0° |
| H9 | C7 | C8 | H10 | 159.7° | 60.0° |
| H9 | C7 | C8 | H11 | 41.0° | 180.0° |
| H9 | C7 | N2 | H7 | 131.2° | 120.0° |
| H8 | C7 | C8 | H10 | 81.2° | 180.0° |
| H8 | C7 | C8 | H11 | 160.2° | 59.9° |
| H8 | C7 | N2 | H7 | 109.6° | 120.0° |
| H12 | C10 | C11 | H14 | 49.6° | 77.0° |
| H12 | C10 | C11 | H13 | 69.4° | 42.6° |
| H18 | C13 | C12 | H16 | 52.8° | 171.8° |
| H18 | C13 | C12 | H15 | 65.6° | 67.6° |
| H18 | C13 | C14 | H20 | 42.8° | 49.9° |
| H18 | C13 | C14 | H19 | 76.1° | 169.7° |
| H17 | C13 | C12 | H16 | 172.0° | 67.5° |
| H17 | C13 | C12 | H15 | 53.6° | 53.1° |
| H17 | C13 | C14 | H20 | 162.0° | 70.4° |
| H17 | C13 | C14 | H19 | 43.1° | 49.4° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H14 | C11 | C12 | H16 | 35.4° | 169.6° |
| H14 | C11 | C12 | H15 | 83.0° | 48.9° |
| H13 | C11 | C12 | H16 | 154.4° | 50.0° |
| H13 | C11 | C12 | H15 | 36.1° | 70.7° |
