A1BHA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.34Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C6 | sing | 1.36Å | 1.37Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C10 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | N4 | sing | 1.38Å | 1.36Å | |
| N4 | C11 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C10 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N6 | sing | 1.33Å | 1.32Å | Aromatic |
| C6 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| N4 | C14 | sing | 1.47Å | 1.46Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | 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 | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| N5 | H19 | sing | 1.01Å | 1.00Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 115.7° | 117.0° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.4° |
| O1 | C2 | C3 | 124.0° | 120.5° |
| O1 | C2 | N6 | 113.8° | 120.4° |
| C2 | C3 | C4 | 118.1° | 118.5° |
| C3 | C2 | N6 | 122.1° | 119.1° |
| C2 | C3 | H4 | 121.0° | 120.8° |
| C3 | C4 | C5 | 122.2° | 120.3° |
| C3 | C4 | N3 | 120.8° | 119.3° |
| C4 | C3 | H4 | 120.9° | 120.7° |
| C4 | C5 | O2 | 106.7° | 109.5° |
| C5 | C4 | N3 | 117.0° | 120.4° |
| C4 | C5 | H5 | 110.2° | 109.4° |
| C4 | C5 | H6 | 110.2° | 109.5° |
| C5 | O2 | C6 | 119.3° | 117.0° |
| O2 | C5 | H5 | 110.2° | 109.5° |
| O2 | C5 | H6 | 110.2° | 109.5° |
| O2 | C6 | C7 | 118.6° | 120.9° |
| O2 | C6 | C9 | 123.1° | 120.8° |
| C6 | C7 | N1 | 121.1° | 119.0° |
| C7 | C6 | C9 | 118.3° | 118.3° |
| C6 | C7 | H7 | 119.4° | 120.4° |
| C7 | N1 | C8 | 116.4° | 120.9° |
| N1 | C7 | H7 | 119.5° | 120.6° |
| N1 | C8 | N2 | 126.7° | 121.9° |
| N1 | C8 | H8 | 116.7° | 119.1° |
| C8 | N2 | C9 | 116.7° | 120.9° |
| N2 | C8 | H8 | 116.6° | 119.1° |
| N2 | C9 | C6 | 120.8° | 119.0° |
| N2 | C9 | H9 | 119.6° | 120.5° |
| C4 | N3 | C10 | 117.6° | 120.9° |
| N3 | C10 | N4 | 120.3° | 119.2° |
| N3 | C10 | N6 | 123.8° | 121.7° |
| C10 | N4 | C11 | 120.9° | 111.0° |
| N4 | C10 | N6 | 115.9° | 119.2° |
| C10 | N4 | C14 | 123.1° | 111.0° |
| N4 | C11 | C12 | 112.5° | 109.4° |
| C11 | N4 | C14 | 115.4° | 110.9° |
| N4 | C11 | H10 | 108.7° | 109.5° |
| N4 | C11 | H11 | 108.7° | 109.5° |
| C11 | C12 | N5 | 112.2° | 109.4° |
| C12 | C11 | H10 | 108.7° | 109.5° |
| C12 | C11 | H11 | 108.7° | 109.5° |
| C11 | C12 | H12 | 108.8° | 109.5° |
| C11 | C12 | H13 | 108.8° | 109.5° |
| C12 | N5 | C13 | 110.8° | 110.9° |
| N5 | C12 | H12 | 108.8° | 109.5° |
| N5 | C12 | H13 | 108.8° | 109.5° |
| C12 | N5 | H19 | 109.1° | 111.0° |
| N5 | C13 | C14 | 110.9° | 109.4° |
| N5 | C13 | H15 | 109.1° | 109.5° |
| N5 | C13 | H16 | 109.1° | 109.5° |
| C13 | N5 | H19 | 109.2° | 111.0° |
| C13 | C14 | N4 | 110.5° | 109.4° |
| C14 | C13 | H15 | 109.1° | 109.5° |
| C14 | C13 | H16 | 109.1° | 109.5° |
| C13 | C14 | H17 | 109.2° | 109.5° |
| C13 | C14 | H18 | 109.2° | 109.5° |
| C10 | N6 | C2 | 117.6° | 120.6° |
| C6 | C9 | H9 | 119.6° | 120.5° |
| N4 | C14 | H17 | 109.2° | 109.5° |
| N4 | C14 | H18 | 109.2° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.4° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 125.6° | 180.0° |
| C1 | O1 | C2 | N6 | 52.2° | 0.0° |
| O1 | C1 | H3 | H1 | 120.0° | 120.0° |
| O1 | C1 | H3 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H2 | 120.0° | 119.9° |
| O1 | C2 | C3 | N6 | 177.6° | 180.0° |
| O1 | C2 | C3 | C4 | 178.5° | 180.0° |
| O1 | C2 | N6 | C10 | 178.4° | 180.0° |
| C2 | O1 | C1 | H3 | 180.0° | 59.9° |
| C2 | O1 | C1 | H1 | 60.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.1° |
| O1 | C2 | C3 | H4 | 1.5° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.5° | 180.0° |
| C2 | C3 | C4 | N3 | 0.8° | 0.0° |
| C3 | C2 | N6 | C10 | 0.6° | 0.0° |
| C3 | C4 | C5 | N3 | 178.8° | 179.9° |
| C3 | C4 | C5 | O2 | 45.2° | 0.1° |
| C3 | C4 | N3 | C10 | 0.4° | 0.0° |
| C4 | C3 | C2 | N6 | 0.9° | 0.0° |
| C3 | C4 | C5 | H5 | 74.4° | 120.1° |
| C3 | C4 | C5 | H6 | 164.8° | 120.0° |
| C4 | C5 | O2 | H5 | 119.6° | 120.0° |
| C4 | C5 | O2 | H6 | 119.6° | 120.0° |
| C4 | C5 | O2 | C6 | 120.0° | 180.0° |
| C5 | C4 | N3 | C10 | 179.2° | 179.9° |
| C4 | C5 | H5 | H6 | 121.3° | 120.0° |
| C5 | C4 | C3 | H4 | 0.5° | 0.1° |
| C5 | O2 | C6 | C7 | 143.7° | 180.0° |
| O2 | C5 | C4 | N3 | 133.6° | 180.0° |
| C5 | O2 | C6 | C9 | 36.9° | 0.0° |
| O2 | C5 | H5 | H6 | 121.3° | 120.0° |
| O2 | C6 | C7 | C9 | 179.4° | 180.0° |
| O2 | C6 | C7 | N1 | 179.8° | 180.0° |
| O2 | C6 | C9 | N2 | 179.9° | 179.9° |
| C6 | O2 | C5 | H5 | 0.4° | 60.0° |
| C6 | O2 | C5 | H6 | 120.4° | 60.0° |
| O2 | C6 | C7 | H7 | 0.2° | 0.0° |
| O2 | C6 | C9 | H9 | 0.1° | 0.0° |
| C6 | C7 | N1 | H7 | 180.0° | 180.0° |
| C6 | C7 | N1 | C8 | 0.1° | 0.0° |
| C7 | C6 | C9 | N2 | 0.5° | 0.0° |
| C7 | C6 | C9 | H9 | 179.5° | 180.0° |
| C7 | N1 | C8 | N2 | 0.5° | 0.1° |
| N1 | C7 | C6 | C9 | 0.4° | 0.0° |
| C7 | N1 | C8 | H8 | 179.5° | 180.0° |
| N1 | C8 | N2 | H8 | 180.0° | 179.9° |
| N1 | C8 | N2 | C9 | 0.4° | 0.1° |
| C8 | N1 | C7 | H7 | 179.9° | 180.0° |
| C8 | N2 | C9 | C6 | 0.1° | 0.1° |
| C8 | N2 | C9 | H9 | 179.9° | 180.0° |
| N2 | C9 | C6 | H9 | 180.0° | 180.0° |
| C9 | N2 | C8 | H8 | 179.6° | 180.0° |
| C4 | N3 | C10 | N4 | 179.3° | 180.0° |
| C4 | N3 | C10 | N6 | 0.1° | 0.0° |
| N3 | C4 | C5 | H5 | 106.8° | 60.0° |
| N3 | C4 | C5 | H6 | 14.0° | 60.0° |
| N3 | C4 | C3 | H4 | 179.2° | 180.0° |
| N3 | C10 | N4 | N6 | 179.3° | 180.0° |
| N3 | C10 | N4 | C11 | 163.8° | 180.0° |
| N3 | C10 | N6 | C2 | 0.2° | 0.1° |
| N3 | C10 | N4 | C14 | 6.3° | 56.2° |
| C10 | N4 | C11 | C14 | 170.9° | 123.9° |
| C10 | N4 | C11 | C12 | 133.5° | 176.8° |
| C10 | N4 | C14 | C13 | 165.7° | 176.8° |
| N4 | C10 | N6 | C2 | 179.5° | 180.0° |
| C10 | N4 | C11 | H10 | 106.1° | 63.2° |
| C10 | N4 | C11 | H11 | 13.1° | 56.8° |
| C10 | N4 | C14 | H17 | 74.1° | 63.2° |
| C10 | N4 | C14 | H18 | 45.5° | 56.8° |
| N4 | C11 | C12 | H10 | 120.5° | 120.0° |
| N4 | C11 | C12 | H11 | 120.4° | 120.0° |
| N4 | C11 | C12 | N5 | 23.8° | 58.4° |
| C11 | N4 | C14 | C13 | 23.6° | 59.3° |
| C11 | N4 | C10 | N6 | 16.9° | 0.0° |
| N4 | C11 | H10 | H11 | 118.6° | 120.0° |
| N4 | C11 | C12 | H12 | 144.2° | 178.4° |
| N4 | C11 | C12 | H13 | 96.6° | 61.6° |
| C11 | N4 | C14 | H17 | 96.5° | 60.7° |
| C11 | N4 | C14 | H18 | 143.8° | 179.3° |
| C11 | C12 | N5 | H12 | 120.4° | 120.0° |
| C11 | C12 | N5 | H13 | 120.4° | 119.9° |
| C11 | C12 | N5 | C13 | 34.9° | 59.3° |
| C12 | C11 | N4 | C14 | 55.6° | 59.3° |
| C12 | C11 | H10 | H11 | 118.6° | 120.1° |
| C11 | C12 | H12 | H13 | 118.8° | 120.0° |
| C11 | C12 | N5 | H19 | 155.1° | 64.5° |
| C12 | N5 | C13 | H19 | 120.2° | 123.9° |
| C12 | N5 | C13 | C14 | 67.9° | 59.3° |
| C12 | N5 | C13 | H15 | 52.3° | 179.3° |
| C12 | N5 | C13 | H16 | 171.9° | 60.7° |
| N5 | C12 | C11 | H10 | 96.6° | 61.6° |
| N5 | C12 | C11 | H11 | 144.3° | 178.4° |
| N5 | C12 | H12 | H13 | 118.8° | 120.1° |
| N5 | C13 | C14 | H15 | 120.2° | 120.0° |
| N5 | C13 | C14 | H16 | 120.2° | 120.0° |
| N5 | C13 | C14 | N4 | 36.3° | 58.4° |
| N5 | C13 | H15 | H16 | 119.4° | 120.1° |
| C13 | N5 | C12 | H12 | 85.5° | 179.3° |
| C13 | N5 | C12 | H13 | 155.3° | 60.6° |
| N5 | C13 | C14 | H17 | 156.4° | 61.6° |
| N5 | C13 | C14 | H18 | 83.9° | 178.4° |
| C13 | C14 | N4 | H17 | 120.2° | 120.0° |
| C13 | C14 | N4 | H18 | 120.2° | 120.0° |
| C14 | C13 | H15 | H16 | 119.3° | 120.0° |
| C14 | C13 | N5 | H19 | 171.9° | 64.6° |
| C13 | C14 | H17 | H18 | 119.5° | 120.1° |
| N6 | C10 | N4 | C14 | 173.0° | 123.8° |
| N6 | C2 | C3 | H4 | 179.1° | 180.0° |
| C9 | C6 | C7 | H7 | 179.6° | 180.0° |
| N4 | C14 | C13 | H15 | 84.0° | 178.4° |
| N4 | C14 | C13 | H16 | 156.5° | 61.6° |
| C14 | N4 | C11 | H10 | 64.8° | 60.7° |
| C14 | N4 | C11 | H11 | 176.1° | 179.3° |
| N4 | C14 | H17 | H18 | 119.5° | 120.0° |
| H15 | C13 | N5 | H19 | 67.9° | 55.4° |
| H15 | C13 | C14 | H17 | 36.2° | 58.4° |
| H15 | C13 | C14 | H18 | 155.9° | 61.6° |
| H16 | C13 | N5 | H19 | 51.7° | 175.5° |
| H16 | C13 | C14 | H17 | 83.4° | 178.4° |
| H16 | C13 | C14 | H18 | 36.3° | 58.4° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H10 | C11 | C12 | H12 | 23.8° | 58.4° |
| H10 | C11 | C12 | H13 | 143.0° | 178.5° |
| H11 | C11 | C12 | H12 | 95.3° | 61.7° |
| H11 | C11 | C12 | H13 | 23.9° | 58.4° |
| H12 | C12 | N5 | H19 | 34.7° | 55.4° |
| H13 | C12 | N5 | H19 | 84.5° | 175.5° |
