A1BAH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C13 | C12 | sing | 1.55Å | 1.55Å | |
| C13 | C9 | sing | 1.55Å | 1.53Å | |
| C12 | C11 | sing | 1.54Å | 1.55Å | |
| C9 | C2 | sing | 1.53Å | 1.60Å | |
| C9 | C10 | sing | 1.54Å | 1.55Å | |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| C11 | C10 | sing | 1.54Å | 1.55Å | |
| N1 | C3 | sing | 1.38Å | 1.43Å | |
| C3 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.44Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.43Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 106.7° | 109.5° |
| O1 | C1 | H4 | 110.1° | 109.4° |
| O1 | C1 | H3 | 110.2° | 109.5° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| C1 | C2 | C9 | 107.9° | 109.5° |
| C1 | C2 | N1 | 111.6° | 109.5° |
| C2 | C1 | H4 | 110.2° | 109.5° |
| C2 | C1 | H3 | 110.1° | 109.5° |
| C1 | C2 | H1 | 108.7° | 109.5° |
| C12 | C13 | C9 | 108.4° | 102.8° |
| C13 | C12 | C11 | 106.7° | 104.2° |
| C13 | C12 | H15 | 110.2° | 110.4° |
| C13 | C12 | H16 | 110.2° | 110.6° |
| C12 | C13 | H17 | 109.7° | 110.8° |
| C12 | C13 | H18 | 109.7° | 110.8° |
| C13 | C9 | C2 | 111.5° | 110.5° |
| C13 | C9 | C10 | 104.1° | 104.2° |
| C13 | C9 | H10 | 109.8° | 110.6° |
| C9 | C13 | H17 | 109.7° | 110.7° |
| C9 | C13 | H18 | 109.7° | 110.7° |
| C12 | C11 | C10 | 106.2° | 106.6° |
| C11 | C12 | H15 | 110.2° | 110.5° |
| C11 | C12 | H16 | 110.1° | 110.5° |
| C12 | C11 | H14 | 110.3° | 110.1° |
| C12 | C11 | H13 | 110.3° | 110.0° |
| C2 | C9 | C10 | 112.7° | 110.5° |
| C9 | C2 | N1 | 110.6° | 109.5° |
| C2 | C9 | H10 | 109.0° | 110.4° |
| C9 | C2 | H1 | 108.3° | 109.4° |
| C9 | C10 | C11 | 107.0° | 106.6° |
| C10 | C9 | H10 | 109.6° | 110.5° |
| C9 | C10 | H11 | 110.1° | 110.0° |
| C9 | C10 | H12 | 110.1° | 110.0° |
| C2 | N1 | C3 | 126.2° | 120.0° |
| N1 | C2 | H1 | 109.9° | 109.5° |
| C2 | N1 | H5 | 105.1° | 120.0° |
| C11 | C10 | H11 | 110.1° | 110.0° |
| C11 | C10 | H12 | 110.1° | 110.1° |
| C10 | C11 | H14 | 110.3° | 110.0° |
| C10 | C11 | H13 | 110.3° | 110.0° |
| N1 | C3 | C6 | 121.1° | 120.8° |
| N1 | C3 | N2 | 117.8° | 120.8° |
| C3 | N1 | H5 | 105.1° | 120.1° |
| C6 | C3 | N2 | 121.0° | 118.4° |
| C3 | C6 | C7 | 142.8° | 135.1° |
| C3 | C6 | C5 | 112.2° | 118.6° |
| C3 | N2 | C4 | 118.1° | 121.0° |
| C6 | C7 | C8 | 108.8° | 106.9° |
| C7 | C6 | C5 | 105.0° | 106.2° |
| C6 | C7 | H7 | 125.6° | 126.6° |
| C7 | C8 | N4 | 109.7° | 109.8° |
| C8 | C7 | H7 | 125.6° | 126.6° |
| C7 | C8 | H8 | 125.1° | 125.2° |
| C6 | C5 | N4 | 109.9° | 107.1° |
| C6 | C5 | N3 | 130.7° | 118.6° |
| N2 | C4 | N3 | 128.8° | 122.8° |
| N2 | C4 | H6 | 115.6° | 118.7° |
| C8 | N4 | C5 | 106.6° | 110.0° |
| N4 | C8 | H8 | 125.1° | 125.0° |
| C8 | N4 | H9 | 126.7° | 125.0° |
| N4 | C5 | N3 | 119.4° | 134.3° |
| C5 | N4 | H9 | 126.7° | 125.0° |
| C5 | N3 | C4 | 109.2° | 120.7° |
| N3 | C4 | H6 | 115.6° | 118.6° |
| H15 | C12 | H16 | 109.5° | 110.4° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 110.1° |
| H14 | C11 | H13 | 109.4° | 110.1° |
| H17 | C13 | H18 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H4 | 119.5° | 120.0° |
| O1 | C1 | C2 | H3 | 119.6° | 120.0° |
| O1 | C1 | C2 | C9 | 161.5° | 55.6° |
| O1 | C1 | C2 | N1 | 76.9° | 64.4° |
| O1 | C1 | H4 | H3 | 121.3° | 120.0° |
| O1 | C1 | C2 | H1 | 44.4° | 175.5° |
| C1 | C2 | C9 | C13 | 68.6° | 65.0° |
| C1 | C2 | C9 | N1 | 122.2° | 120.0° |
| C1 | C2 | C9 | H1 | 117.4° | 120.0° |
| C1 | C2 | C9 | C10 | 174.7° | 179.8° |
| C1 | C2 | N1 | H1 | 120.6° | 120.1° |
| C1 | C2 | N1 | C3 | 135.2° | 85.0° |
| C1 | C2 | C9 | H10 | 52.9° | 57.7° |
| C2 | C1 | H4 | H3 | 121.3° | 120.1° |
| C1 | C2 | N1 | H5 | 13.0° | 95.0° |
| C2 | C1 | O1 | H2 | 180.0° | 180.0° |
| C12 | C13 | C9 | H17 | 119.8° | 118.3° |
| C12 | C13 | C9 | H18 | 119.8° | 118.4° |
| C13 | C12 | C11 | H15 | 119.6° | 118.6° |
| C13 | C12 | C11 | H16 | 119.6° | 118.9° |
| C12 | C13 | C9 | C2 | 145.0° | 156.7° |
| C12 | C13 | C9 | C10 | 23.2° | 37.9° |
| C13 | C12 | C11 | C10 | 7.7° | 23.6° |
| C12 | C13 | C9 | H10 | 94.1° | 80.8° |
| C13 | C12 | H15 | H16 | 121.3° | 122.7° |
| C13 | C12 | C11 | H14 | 111.8° | 142.9° |
| C13 | C12 | C11 | H13 | 127.2° | 95.6° |
| C12 | C13 | H17 | H18 | 120.5° | 123.4° |
| C9 | C13 | C12 | C11 | 9.8° | 37.9° |
| C13 | C9 | C2 | C10 | 116.7° | 114.8° |
| C13 | C9 | C2 | H10 | 121.4° | 122.7° |
| C13 | C9 | C10 | H10 | 117.4° | 118.8° |
| C13 | C9 | C2 | N1 | 169.2° | 174.9° |
| C13 | C9 | C10 | C11 | 28.0° | 23.6° |
| C9 | C13 | C12 | H15 | 109.8° | 156.6° |
| C9 | C13 | C12 | H16 | 129.4° | 80.8° |
| C13 | C9 | C10 | H11 | 91.7° | 95.7° |
| C13 | C9 | C10 | H12 | 147.6° | 142.9° |
| C9 | C13 | H17 | H18 | 120.5° | 123.3° |
| C13 | C9 | C2 | H1 | 48.8° | 54.9° |
| C12 | C11 | C10 | C9 | 22.3° | 0.0° |
| C12 | C11 | C10 | H14 | 119.5° | 119.3° |
| C12 | C11 | C10 | H13 | 119.5° | 119.2° |
| C11 | C12 | H15 | H16 | 121.2° | 122.5° |
| C12 | C11 | C10 | H11 | 97.3° | 119.3° |
| C12 | C11 | C10 | H12 | 141.9° | 119.3° |
| C12 | C11 | H14 | H13 | 121.5° | 121.5° |
| C11 | C12 | C13 | H17 | 110.0° | 156.2° |
| C11 | C12 | C13 | H18 | 129.6° | 80.3° |
| C2 | C9 | C10 | H10 | 121.5° | 122.5° |
| C9 | C2 | N1 | H1 | 119.4° | 119.9° |
| C2 | C9 | C10 | C11 | 149.0° | 142.3° |
| C9 | C2 | N1 | C3 | 104.7° | 155.0° |
| C9 | C2 | C1 | H4 | 78.9° | 175.6° |
| C9 | C2 | C1 | H3 | 41.9° | 64.4° |
| C2 | C9 | C10 | H11 | 29.4° | 23.1° |
| C2 | C9 | C10 | H12 | 91.4° | 98.4° |
| C2 | C9 | C13 | H17 | 25.2° | 85.0° |
| C2 | C9 | C13 | H18 | 95.2° | 38.3° |
| C9 | C2 | N1 | H5 | 133.1° | 25.1° |
| C10 | C9 | C2 | N1 | 52.5° | 60.1° |
| C9 | C10 | C11 | H11 | 119.6° | 119.3° |
| C9 | C10 | C11 | H12 | 119.6° | 119.3° |
| C9 | C10 | H11 | H12 | 121.1° | 121.4° |
| C9 | C10 | C11 | H14 | 97.2° | 119.3° |
| C9 | C10 | C11 | H13 | 141.8° | 119.2° |
| C10 | C9 | C13 | H17 | 96.7° | 156.2° |
| C10 | C9 | C13 | H18 | 143.0° | 80.4° |
| C10 | C9 | C2 | H1 | 67.9° | 59.9° |
| C2 | N1 | C3 | H5 | 122.2° | 180.0° |
| C2 | N1 | C3 | C6 | 177.4° | 180.0° |
| C2 | N1 | C3 | N2 | 2.6° | 0.0° |
| N1 | C2 | C9 | H10 | 69.4° | 62.4° |
| N1 | C2 | C1 | H4 | 42.7° | 55.6° |
| N1 | C2 | C1 | H3 | 163.5° | 175.6° |
| C11 | C10 | C9 | H10 | 89.5° | 95.2° |
| C10 | C11 | C12 | H15 | 127.3° | 142.3° |
| C10 | C11 | C12 | H16 | 111.9° | 95.3° |
| C11 | C10 | H11 | H12 | 121.1° | 121.4° |
| C10 | C11 | H14 | H13 | 121.6° | 121.4° |
| N1 | C3 | C6 | N2 | 180.0° | 180.0° |
| N1 | C3 | C6 | C7 | 0.4° | 0.0° |
| N1 | C3 | C6 | C5 | 179.8° | 180.0° |
| N1 | C3 | N2 | C4 | 179.9° | 179.9° |
| C3 | N1 | C2 | H1 | 14.7° | 35.0° |
| C3 | C6 | C7 | C5 | 179.4° | 180.0° |
| C3 | C6 | C7 | C8 | 179.5° | 180.0° |
| C6 | C3 | N2 | C4 | 0.2° | 0.1° |
| C3 | C6 | C5 | N4 | 179.6° | 180.0° |
| C3 | C6 | C5 | N3 | 0.2° | 0.1° |
| C3 | C6 | C7 | H7 | 0.5° | 0.0° |
| C6 | C3 | N1 | H5 | 60.4° | 0.0° |
| N2 | C3 | C6 | C7 | 179.6° | 180.0° |
| N2 | C3 | C6 | C5 | 0.2° | 0.0° |
| C3 | N2 | C4 | N3 | 0.1° | 0.1° |
| C3 | N2 | C4 | H6 | 179.9° | 180.0° |
| N2 | C3 | N1 | H5 | 119.6° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | N4 | 0.2° | 0.0° |
| C7 | C6 | C5 | N4 | 0.1° | 0.0° |
| C7 | C6 | C5 | N3 | 179.8° | 180.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | N4 | H8 | 180.0° | 180.0° |
| C7 | C8 | N4 | C5 | 0.2° | 0.1° |
| C7 | C8 | N4 | H9 | 179.8° | 179.9° |
| C6 | C5 | N4 | C8 | 0.2° | 0.1° |
| C6 | C5 | N4 | N3 | 179.8° | 179.9° |
| C6 | C5 | N3 | C4 | 0.1° | 0.1° |
| C5 | C6 | C7 | H7 | 179.9° | 179.9° |
| C6 | C5 | N4 | H9 | 179.8° | 179.9° |
| N2 | C4 | N3 | C5 | 0.1° | 0.1° |
| N2 | C4 | N3 | H6 | 180.0° | 179.9° |
| C8 | N4 | C5 | H9 | 180.0° | 179.9° |
| C8 | N4 | C5 | N3 | 180.0° | 180.0° |
| N4 | C8 | C7 | H7 | 179.8° | 180.0° |
| N4 | C5 | N3 | C4 | 179.6° | 180.0° |
| C5 | N4 | C8 | H8 | 179.8° | 179.9° |
| C5 | N3 | C4 | H6 | 179.9° | 179.9° |
| N3 | C5 | N4 | H9 | 0.0° | 0.2° |
| H10 | C9 | C10 | H11 | 150.9° | 145.6° |
| H10 | C9 | C10 | H12 | 30.2° | 24.1° |
| H10 | C9 | C13 | H17 | 146.1° | 37.6° |
| H10 | C9 | C13 | H18 | 25.8° | 160.9° |
| H10 | C9 | C2 | H1 | 170.3° | 177.6° |
| H15 | C12 | C11 | H14 | 7.8° | 98.5° |
| H15 | C12 | C11 | H13 | 113.2° | 23.1° |
| H15 | C12 | C13 | H17 | 130.4° | 85.1° |
| H15 | C12 | C13 | H18 | 10.1° | 38.3° |
| H16 | C12 | C11 | H14 | 128.6° | 24.0° |
| H16 | C12 | C11 | H13 | 7.6° | 145.5° |
| H16 | C12 | C13 | H17 | 9.5° | 37.5° |
| H16 | C12 | C13 | H18 | 110.8° | 160.9° |
| H4 | C1 | C2 | H1 | 163.9° | 64.5° |
| H4 | C1 | O1 | H2 | 60.4° | 60.0° |
| H3 | C1 | C2 | H1 | 75.2° | 55.5° |
| H3 | C1 | O1 | H2 | 60.4° | 59.9° |
| H11 | C10 | C11 | H14 | 143.2° | 121.4° |
| H11 | C10 | C11 | H13 | 22.1° | 0.0° |
| H12 | C10 | C11 | H14 | 22.4° | 0.0° |
| H12 | C10 | C11 | H13 | 98.6° | 121.5° |
| H1 | C2 | N1 | H5 | 107.5° | 145.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H8 | C8 | N4 | H9 | 0.3° | 0.1° |
