A1BAT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.54Å | 1.52Å | |
| C12 | C8 | sing | 1.55Å | 1.55Å | |
| C11 | C10 | sing | 1.54Å | 1.54Å | |
| O1 | C8 | sing | 1.43Å | 1.40Å | |
| C8 | C7 | sing | 1.53Å | 1.60Å | |
| C8 | C9 | sing | 1.55Å | 1.56Å | |
| C10 | C9 | sing | 1.54Å | 1.54Å | |
| C7 | N4 | sing | 1.46Å | 1.47Å | |
| N4 | C6 | sing | 1.38Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C6 | C13 | doub | 1.40Å | 1.44Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.38Å | Aromatic |
| C2 | C13 | sing | 1.46Å | 1.46Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.40Å | Aromatic |
| C13 | C4 | sing | 1.41Å | 1.45Å | Aromatic |
| N3 | C5 | doub | 1.32Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.35Å | Aromatic |
| C4 | N2 | doub | 1.33Å | 1.37Å | 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 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | 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) |
| C11 | C12 | C8 | 107.9° | 104.2° |
| C12 | C11 | C10 | 105.4° | 106.6° |
| C11 | C12 | H17 | 109.8° | 110.5° |
| C11 | C12 | H18 | 109.9° | 110.5° |
| C12 | C11 | H15 | 110.5° | 110.0° |
| C12 | C11 | H16 | 110.5° | 110.0° |
| C12 | C8 | O1 | 111.0° | 110.8° |
| C12 | C8 | C7 | 111.5° | 110.8° |
| C12 | C8 | C9 | 103.8° | 102.6° |
| C8 | C12 | H17 | 109.9° | 110.5° |
| C8 | C12 | H18 | 109.8° | 110.4° |
| C11 | C10 | C9 | 108.4° | 106.6° |
| C11 | C10 | H13 | 109.8° | 110.1° |
| C11 | C10 | H14 | 109.7° | 110.1° |
| C10 | C11 | H15 | 110.5° | 110.0° |
| C10 | C11 | H16 | 110.5° | 110.0° |
| O1 | C8 | C7 | 108.9° | 110.6° |
| O1 | C8 | C9 | 111.6° | 111.0° |
| C8 | O1 | H10 | 109.5° | 114.0° |
| C7 | C8 | C9 | 109.9° | 110.8° |
| C8 | C7 | N4 | 112.0° | 109.5° |
| C8 | C7 | H9 | 108.8° | 109.5° |
| C8 | C7 | H8 | 108.8° | 109.4° |
| C8 | C9 | C10 | 106.7° | 104.3° |
| C8 | C9 | H11 | 110.2° | 110.5° |
| C8 | C9 | H12 | 110.2° | 110.5° |
| C10 | C9 | H11 | 110.1° | 110.5° |
| C10 | C9 | H12 | 110.2° | 110.5° |
| C9 | C10 | H13 | 109.7° | 110.0° |
| C9 | C10 | H14 | 109.7° | 110.0° |
| C7 | N4 | C6 | 127.0° | 120.0° |
| N4 | C7 | H9 | 108.8° | 109.5° |
| N4 | C7 | H8 | 108.8° | 109.5° |
| C7 | N4 | H7 | 104.9° | 120.0° |
| N4 | C6 | C13 | 120.4° | 120.8° |
| N4 | C6 | N3 | 121.5° | 120.9° |
| C6 | N4 | H7 | 104.9° | 120.0° |
| C1 | C2 | C13 | 127.5° | 126.6° |
| C1 | C2 | C3 | 126.0° | 126.6° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C13 | C6 | N3 | 118.1° | 118.3° |
| C6 | C13 | C2 | 138.6° | 135.1° |
| C6 | C13 | C4 | 115.0° | 118.7° |
| C6 | N3 | C5 | 120.8° | 121.1° |
| C13 | C2 | C3 | 106.5° | 106.8° |
| C2 | C13 | C4 | 106.4° | 106.2° |
| C2 | C3 | N1 | 108.0° | 109.8° |
| C2 | C3 | H4 | 126.0° | 125.1° |
| C13 | C4 | N1 | 106.2° | 107.2° |
| C13 | C4 | N2 | 126.5° | 118.5° |
| N3 | C5 | N2 | 125.5° | 122.7° |
| N3 | C5 | H6 | 117.2° | 118.7° |
| C3 | N1 | C4 | 112.9° | 110.0° |
| N1 | C3 | H4 | 126.0° | 125.1° |
| C3 | N1 | H5 | 123.5° | 125.0° |
| C5 | N2 | C4 | 114.0° | 120.7° |
| N2 | C5 | H6 | 117.2° | 118.6° |
| N1 | C4 | N2 | 127.3° | 134.3° |
| C4 | N1 | H5 | 123.5° | 125.0° |
| H11 | C9 | H12 | 109.5° | 110.5° |
| H17 | C12 | H18 | 109.4° | 110.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 110.0° |
| H15 | C11 | H16 | 109.5° | 110.0° |
| H9 | C7 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C8 | H17 | 119.7° | 118.7° |
| C11 | C12 | C8 | H18 | 119.8° | 118.7° |
| C12 | C11 | C10 | H15 | 119.3° | 119.3° |
| C12 | C11 | C10 | H16 | 119.4° | 119.3° |
| C11 | C12 | C8 | O1 | 91.5° | 80.6° |
| C11 | C12 | C8 | C7 | 146.9° | 156.3° |
| C11 | C12 | C8 | C9 | 28.6° | 37.9° |
| C12 | C11 | C10 | C9 | 10.3° | 0.0° |
| C11 | C12 | H17 | H18 | 120.7° | 122.6° |
| C12 | C11 | C10 | H13 | 109.6° | 119.3° |
| C12 | C11 | C10 | H14 | 130.1° | 119.3° |
| C12 | C11 | H15 | H16 | 121.9° | 121.4° |
| C8 | C12 | C11 | C10 | 24.3° | 23.6° |
| C12 | C8 | O1 | C7 | 123.2° | 123.2° |
| C12 | C8 | O1 | C9 | 115.3° | 113.3° |
| C12 | C8 | C7 | C9 | 114.5° | 113.2° |
| C12 | C8 | C9 | C10 | 21.5° | 37.9° |
| C12 | C8 | C7 | N4 | 61.2° | 180.0° |
| C12 | C8 | C9 | H11 | 141.1° | 80.8° |
| C12 | C8 | C9 | H12 | 98.1° | 156.6° |
| C8 | C12 | H17 | H18 | 120.7° | 122.6° |
| C8 | C12 | C11 | H15 | 143.6° | 142.9° |
| C8 | C12 | C11 | H16 | 95.1° | 95.7° |
| C12 | C8 | C7 | H9 | 178.4° | 59.9° |
| C12 | C8 | C7 | H8 | 59.1° | 60.0° |
| C12 | C8 | O1 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 7.3° | 23.7° |
| C11 | C10 | C9 | H13 | 119.8° | 119.3° |
| C11 | C10 | C9 | H14 | 119.8° | 119.4° |
| C11 | C10 | C9 | H11 | 126.9° | 95.0° |
| C11 | C10 | C9 | H12 | 112.3° | 142.4° |
| C10 | C11 | C12 | H17 | 144.1° | 142.3° |
| C10 | C11 | C12 | H18 | 95.5° | 95.0° |
| C11 | C10 | H13 | H14 | 120.5° | 121.5° |
| C10 | C11 | H15 | H16 | 121.9° | 121.4° |
| O1 | C8 | C7 | C9 | 122.6° | 123.6° |
| O1 | C8 | C9 | C10 | 98.1° | 80.4° |
| O1 | C8 | C7 | N4 | 175.9° | 56.8° |
| O1 | C8 | C9 | H11 | 21.4° | 160.9° |
| O1 | C8 | C9 | H12 | 142.3° | 38.3° |
| O1 | C8 | C12 | H17 | 28.2° | 38.1° |
| O1 | C8 | C12 | H18 | 148.7° | 160.7° |
| O1 | C8 | C7 | H9 | 55.5° | 63.3° |
| O1 | C8 | C7 | H8 | 63.7° | 176.8° |
| C7 | C8 | C9 | C10 | 140.9° | 156.2° |
| C8 | C7 | N4 | H9 | 120.4° | 120.0° |
| C8 | C7 | N4 | H8 | 120.3° | 120.0° |
| C8 | C7 | N4 | C6 | 108.7° | 179.9° |
| C7 | C8 | C9 | H11 | 99.5° | 37.5° |
| C7 | C8 | C9 | H12 | 21.3° | 85.1° |
| C7 | C8 | C12 | H17 | 93.4° | 85.0° |
| C7 | C8 | C12 | H18 | 27.1° | 37.6° |
| C8 | C7 | H9 | H8 | 118.8° | 119.9° |
| C8 | C7 | N4 | H7 | 129.0° | 0.0° |
| C7 | C8 | O1 | H10 | 56.8° | 56.8° |
| C8 | C9 | C10 | H11 | 119.6° | 118.7° |
| C8 | C9 | C10 | H12 | 119.6° | 118.7° |
| C9 | C8 | C7 | N4 | 53.3° | 66.8° |
| C8 | C9 | H11 | H12 | 121.3° | 122.6° |
| C9 | C8 | C12 | H17 | 148.3° | 156.6° |
| C9 | C8 | C12 | H18 | 91.2° | 80.8° |
| C8 | C9 | C10 | H13 | 127.2° | 95.6° |
| C8 | C9 | C10 | H14 | 112.5° | 143.0° |
| C9 | C8 | C7 | H9 | 67.1° | 173.1° |
| C9 | C8 | C7 | H8 | 173.7° | 53.2° |
| C9 | C8 | O1 | H10 | 64.7° | 66.7° |
| C10 | C9 | H11 | H12 | 121.2° | 122.6° |
| C9 | C10 | H13 | H14 | 120.5° | 121.3° |
| C9 | C10 | C11 | H15 | 129.6° | 119.3° |
| C9 | C10 | C11 | H16 | 109.1° | 119.3° |
| C7 | N4 | C6 | H7 | 122.3° | 179.9° |
| C7 | N4 | C6 | C13 | 178.0° | 180.0° |
| C7 | N4 | C6 | N3 | 2.2° | 0.1° |
| N4 | C7 | H9 | H8 | 118.9° | 120.0° |
| N4 | C6 | C13 | N3 | 179.9° | 179.9° |
| N4 | C6 | C13 | C2 | 0.4° | 0.0° |
| N4 | C6 | C13 | C4 | 179.9° | 179.9° |
| N4 | C6 | N3 | C5 | 179.9° | 179.9° |
| C6 | N4 | C7 | H9 | 11.7° | 60.0° |
| C6 | N4 | C7 | H8 | 131.0° | 60.0° |
| C1 | C2 | C13 | C6 | 1.5° | 0.1° |
| C1 | C2 | C13 | C3 | 178.8° | 179.9° |
| C1 | C2 | C13 | C4 | 179.0° | 179.9° |
| C1 | C2 | C3 | N1 | 179.3° | 179.9° |
| C1 | C2 | C3 | H4 | 0.7° | 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° |
| C6 | C13 | C2 | C4 | 179.5° | 180.0° |
| C6 | C13 | C2 | C3 | 179.7° | 180.0° |
| C13 | C6 | N3 | C5 | 0.2° | 0.0° |
| C6 | C13 | C4 | N1 | 179.5° | 180.0° |
| C6 | C13 | C4 | N2 | 0.1° | 0.0° |
| C13 | C6 | N4 | H7 | 55.7° | 0.1° |
| N3 | C6 | C13 | C2 | 179.7° | 180.0° |
| N3 | C6 | C13 | C4 | 0.3° | 0.0° |
| C6 | N3 | C5 | N2 | 0.1° | 0.1° |
| C6 | N3 | C5 | H6 | 179.9° | 180.0° |
| N3 | C6 | N4 | H7 | 124.5° | 180.0° |
| C13 | C2 | C3 | N1 | 0.4° | 0.0° |
| C2 | C13 | C4 | N1 | 0.1° | 0.0° |
| C2 | C13 | C4 | N2 | 179.7° | 180.0° |
| C13 | C2 | C3 | H4 | 179.6° | 179.9° |
| C13 | C2 | C1 | H1 | 89.3° | 90.0° |
| C13 | C2 | C1 | H2 | 150.7° | 150.0° |
| C13 | C2 | C1 | H3 | 30.7° | 29.9° |
| C3 | C2 | C13 | C4 | 0.2° | 0.0° |
| C2 | C3 | N1 | H4 | 180.0° | 179.9° |
| C2 | C3 | N1 | C4 | 0.6° | 0.0° |
| C3 | C2 | C1 | H1 | 89.3° | 90.1° |
| C3 | C2 | C1 | H2 | 30.7° | 29.9° |
| C3 | C2 | C1 | H3 | 150.7° | 150.0° |
| C2 | C3 | N1 | H5 | 179.4° | 180.0° |
| C13 | C4 | N1 | C3 | 0.4° | 0.0° |
| C13 | C4 | N2 | C5 | 0.2° | 0.0° |
| C13 | C4 | N1 | N2 | 179.6° | 180.0° |
| C13 | C4 | N1 | H5 | 179.6° | 180.0° |
| N3 | C5 | N2 | H6 | 180.0° | 179.9° |
| N3 | C5 | N2 | C4 | 0.3° | 0.1° |
| C3 | N1 | C4 | H5 | 180.0° | 180.0° |
| C3 | N1 | C4 | N2 | 180.0° | 180.0° |
| C5 | N2 | C4 | N1 | 179.7° | 180.0° |
| C4 | N1 | C3 | H4 | 179.5° | 179.9° |
| C4 | N2 | C5 | H6 | 179.7° | 180.0° |
| N2 | C4 | N1 | H5 | 0.0° | 0.0° |
| H4 | C3 | N1 | H5 | 0.5° | 0.1° |
| H11 | C9 | C10 | H13 | 113.3° | 145.6° |
| H11 | C9 | C10 | H14 | 7.0° | 24.3° |
| H12 | C9 | C10 | H13 | 7.6° | 23.1° |
| H12 | C9 | C10 | H14 | 127.9° | 98.3° |
| H17 | C12 | C11 | H15 | 96.6° | 98.4° |
| H17 | C12 | C11 | H16 | 24.7° | 23.0° |
| H18 | C12 | C11 | H15 | 23.9° | 24.3° |
| H18 | C12 | C11 | H16 | 145.1° | 145.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H13 | C10 | C11 | H15 | 9.8° | 121.4° |
| H13 | C10 | C11 | H16 | 131.1° | 0.0° |
| H14 | C10 | C11 | H15 | 110.5° | 0.0° |
| H14 | C10 | C11 | H16 | 10.7° | 121.4° |
| H9 | C7 | N4 | H7 | 110.6° | 120.1° |
| H8 | C7 | N4 | H7 | 8.7° | 120.0° |
