A1BHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.41Å | 1.40Å | |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | C4 | sing | 1.36Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C1 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | N5 | doub | 1.34Å | 1.37Å | Aromatic |
| N5 | C13 | sing | 1.31Å | 1.32Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C4 | doub | 1.35Å | 1.38Å | Aromatic |
| C8 | C16 | sing | 1.42Å | 1.43Å | Aromatic |
| N3 | C7 | sing | 1.47Å | 1.46Å | |
| C12 | C16 | sing | 1.42Å | 1.43Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N4 | H5 | sing | 1.01Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 122.5° | 120.0° |
| O1 | C1 | C8 | 119.3° | 120.0° |
| C1 | N1 | C2 | 123.8° | 120.0° |
| N1 | C1 | C8 | 118.2° | 120.0° |
| C1 | N1 | H1 | 118.1° | 120.0° |
| N1 | C2 | C3 | 126.1° | 126.2° |
| N1 | C2 | C4 | 127.4° | 126.2° |
| C2 | N1 | H1 | 118.1° | 120.0° |
| C2 | C3 | N2 | 109.5° | 108.5° |
| C3 | C2 | C4 | 106.5° | 107.6° |
| C2 | C3 | H2 | 125.2° | 125.8° |
| C3 | N2 | N3 | 107.1° | 108.2° |
| N2 | C3 | H2 | 125.3° | 125.8° |
| N2 | N3 | C4 | 109.5° | 108.0° |
| N2 | N3 | C7 | 123.3° | 128.6° |
| N3 | C4 | C5 | 120.4° | 123.6° |
| N3 | C4 | C2 | 107.4° | 107.7° |
| C4 | N3 | C7 | 127.2° | 123.4° |
| C4 | C5 | N4 | 109.4° | 108.0° |
| C5 | C4 | C2 | 132.2° | 128.7° |
| C4 | C5 | H3 | 109.5° | 109.7° |
| C4 | C5 | H4 | 109.5° | 109.7° |
| C5 | N4 | C6 | 113.2° | 111.2° |
| N4 | C5 | H3 | 109.5° | 109.8° |
| N4 | C5 | H4 | 109.5° | 109.8° |
| C5 | N4 | H5 | 108.6° | 111.0° |
| N4 | C6 | C7 | 110.6° | 109.7° |
| N4 | C6 | H6 | 109.2° | 109.4° |
| N4 | C6 | H7 | 109.2° | 109.3° |
| C6 | N4 | H5 | 108.5° | 111.0° |
| C6 | C7 | N3 | 108.6° | 108.2° |
| C7 | C6 | H6 | 109.2° | 109.4° |
| C7 | C6 | H7 | 109.2° | 109.4° |
| C6 | C7 | H8 | 109.7° | 109.7° |
| C6 | C7 | H9 | 109.7° | 109.7° |
| C1 | C8 | C9 | 118.0° | 120.4° |
| C1 | C8 | C16 | 122.5° | 120.4° |
| C8 | C9 | C10 | 121.2° | 120.6° |
| C9 | C8 | C16 | 119.6° | 119.2° |
| C8 | C9 | H10 | 119.4° | 119.7° |
| C9 | C10 | C11 | 120.6° | 121.2° |
| C9 | C10 | H11 | 119.7° | 119.4° |
| C10 | C9 | H10 | 119.4° | 119.7° |
| C10 | C11 | C12 | 120.4° | 120.2° |
| C11 | C10 | H11 | 119.7° | 119.4° |
| C10 | C11 | H12 | 119.8° | 119.9° |
| C11 | C12 | N5 | 117.6° | 121.0° |
| C11 | C12 | C16 | 119.4° | 119.2° |
| C12 | C11 | H12 | 119.8° | 119.9° |
| C12 | N5 | C13 | 117.0° | 121.4° |
| N5 | C12 | C16 | 123.0° | 119.8° |
| N5 | C13 | C14 | 124.2° | 121.7° |
| N5 | C13 | H13 | 117.9° | 119.1° |
| C13 | C14 | C15 | 119.4° | 119.9° |
| C14 | C13 | H13 | 117.9° | 119.2° |
| C13 | C14 | H14 | 120.3° | 120.1° |
| C14 | C15 | C16 | 119.2° | 118.2° |
| C14 | C15 | H15 | 120.4° | 120.9° |
| C15 | C14 | H14 | 120.3° | 120.0° |
| C15 | C16 | C8 | 124.0° | 121.4° |
| C15 | C16 | C12 | 117.2° | 119.1° |
| C16 | C15 | H15 | 120.4° | 120.9° |
| C8 | C16 | C12 | 118.8° | 119.6° |
| N3 | C7 | H8 | 109.7° | 109.7° |
| N3 | C7 | H9 | 109.7° | 109.7° |
| H3 | C5 | H4 | 109.5° | 109.8° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C8 | 179.5° | 180.0° |
| O1 | C1 | N1 | C2 | 18.9° | 0.0° |
| O1 | C1 | C8 | C9 | 81.1° | 174.1° |
| O1 | C1 | C8 | C16 | 97.2° | 6.2° |
| O1 | C1 | N1 | H1 | 161.0° | 179.7° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N1 | C2 | C3 | 4.0° | 0.4° |
| N1 | C1 | C8 | C9 | 98.5° | 6.0° |
| C1 | N1 | C2 | C4 | 175.9° | 179.7° |
| N1 | C1 | C8 | C16 | 83.2° | 173.8° |
| N1 | C2 | C3 | C4 | 179.8° | 179.9° |
| N1 | C2 | C3 | N2 | 179.4° | 179.9° |
| N1 | C2 | C4 | N3 | 179.6° | 179.9° |
| N1 | C2 | C4 | C5 | 0.4° | 0.2° |
| C2 | N1 | C1 | C8 | 160.6° | 180.0° |
| N1 | C2 | C3 | H2 | 0.6° | 0.1° |
| C2 | C3 | N2 | H2 | 180.0° | 179.7° |
| C2 | C3 | N2 | N3 | 0.5° | 0.2° |
| C3 | C2 | C4 | N3 | 0.2° | 0.1° |
| C3 | C2 | C4 | C5 | 179.8° | 179.7° |
| C3 | C2 | N1 | H1 | 176.1° | 179.9° |
| C3 | N2 | N3 | C4 | 0.4° | 0.1° |
| N2 | C3 | C2 | C4 | 0.5° | 0.2° |
| C3 | N2 | N3 | C7 | 179.7° | 179.9° |
| N2 | N3 | C4 | C7 | 179.3° | 179.8° |
| N2 | N3 | C4 | C5 | 179.9° | 179.9° |
| N2 | N3 | C7 | C6 | 166.0° | 163.2° |
| N2 | N3 | C4 | C2 | 0.1° | 0.0° |
| N2 | N3 | C7 | H8 | 46.1° | 77.1° |
| N2 | N3 | C7 | H9 | 74.2° | 43.6° |
| N3 | N2 | C3 | H2 | 179.5° | 180.0° |
| N3 | C4 | C5 | C2 | 180.0° | 179.9° |
| N3 | C4 | C5 | N4 | 16.6° | 15.5° |
| C4 | N3 | C7 | C6 | 13.2° | 16.5° |
| N3 | C4 | C5 | H3 | 103.4° | 104.1° |
| N3 | C4 | C5 | H4 | 136.6° | 135.2° |
| C4 | N3 | C7 | H8 | 133.1° | 103.2° |
| C4 | N3 | C7 | H9 | 106.6° | 136.2° |
| C4 | C5 | N4 | H3 | 120.0° | 119.5° |
| C4 | C5 | N4 | H4 | 120.0° | 119.6° |
| C4 | C5 | N4 | C6 | 49.4° | 50.0° |
| C5 | C4 | N3 | C7 | 0.6° | 0.3° |
| C4 | C5 | H3 | H4 | 120.0° | 120.6° |
| C4 | C5 | N4 | H5 | 169.9° | 174.1° |
| C5 | N4 | C6 | H5 | 120.6° | 124.1° |
| C5 | N4 | C6 | C7 | 66.1° | 71.0° |
| N4 | C5 | C4 | C2 | 163.4° | 164.4° |
| N4 | C5 | H3 | H4 | 120.0° | 120.8° |
| C5 | N4 | C6 | H6 | 54.0° | 168.9° |
| C5 | N4 | C6 | H7 | 173.7° | 49.0° |
| N4 | C6 | C7 | H6 | 120.2° | 120.1° |
| N4 | C6 | C7 | H7 | 120.1° | 120.0° |
| N4 | C6 | C7 | N3 | 43.8° | 50.0° |
| C6 | N4 | C5 | H3 | 70.6° | 69.6° |
| C6 | N4 | C5 | H4 | 169.3° | 169.6° |
| N4 | C6 | H6 | H7 | 119.5° | 119.8° |
| N4 | C6 | C7 | H8 | 163.7° | 69.7° |
| N4 | C6 | C7 | H9 | 76.1° | 169.7° |
| C6 | C7 | N3 | H8 | 119.8° | 119.7° |
| C6 | C7 | N3 | H9 | 119.9° | 119.7° |
| C7 | C6 | H6 | H7 | 119.5° | 119.9° |
| C6 | C7 | H8 | H9 | 120.4° | 120.6° |
| C7 | C6 | N4 | H5 | 173.3° | 164.9° |
| C1 | C8 | C9 | C16 | 178.3° | 179.7° |
| C1 | C8 | C9 | C10 | 179.1° | 179.7° |
| C1 | C8 | C16 | C15 | 1.4° | 0.3° |
| C1 | C8 | C16 | C12 | 177.9° | 179.7° |
| C8 | C1 | N1 | H1 | 19.4° | 0.3° |
| C1 | C8 | C9 | H10 | 0.9° | 0.3° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 1.3° | 0.0° |
| C9 | C8 | C16 | C15 | 179.6° | 180.0° |
| C9 | C8 | C16 | C12 | 0.3° | 0.0° |
| C8 | C9 | C10 | H11 | 178.7° | 179.9° |
| C9 | C10 | C11 | H11 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.7° | 0.0° |
| C10 | C9 | C8 | C16 | 0.7° | 0.0° |
| C9 | C10 | C11 | H12 | 179.3° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | N5 | 179.0° | 180.0° |
| C10 | C11 | C12 | C16 | 0.3° | 0.0° |
| C11 | C10 | C9 | H10 | 178.7° | 179.9° |
| C11 | C12 | N5 | C16 | 178.6° | 179.9° |
| C11 | C12 | N5 | C13 | 179.8° | 180.0° |
| C11 | C12 | C16 | C15 | 179.8° | 180.0° |
| C11 | C12 | C16 | C8 | 0.9° | 0.0° |
| C12 | C11 | C10 | H11 | 179.3° | 179.9° |
| C12 | N5 | C13 | C14 | 1.3° | 0.0° |
| N5 | C12 | C16 | C15 | 1.3° | 0.1° |
| N5 | C12 | C16 | C8 | 179.4° | 180.0° |
| C12 | N5 | C13 | H13 | 178.7° | 179.9° |
| N5 | C12 | C11 | H12 | 1.0° | 0.0° |
| N5 | C13 | C14 | H13 | 180.0° | 179.9° |
| N5 | C13 | C14 | C15 | 0.7° | 0.1° |
| C13 | N5 | C12 | C16 | 1.6° | 0.1° |
| N5 | C13 | C14 | H14 | 179.3° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C13 | C14 | C15 | H15 | 179.7° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C8 | 179.8° | 179.9° |
| C14 | C15 | C16 | C12 | 0.5° | 0.0° |
| C15 | C14 | C13 | H13 | 179.3° | 180.0° |
| C15 | C16 | C8 | C12 | 179.3° | 180.0° |
| C16 | C15 | C14 | H14 | 179.7° | 180.0° |
| C2 | C4 | N3 | C7 | 179.4° | 179.8° |
| C4 | C2 | N1 | H1 | 4.1° | 0.0° |
| C2 | C4 | C5 | H3 | 76.6° | 76.1° |
| C2 | C4 | C5 | H4 | 43.4° | 44.6° |
| C4 | C2 | C3 | H2 | 179.5° | 180.0° |
| C8 | C16 | C15 | H15 | 0.2° | 0.0° |
| C16 | C8 | C9 | H10 | 179.3° | 179.9° |
| N3 | C7 | C6 | H6 | 76.4° | 170.1° |
| N3 | C7 | C6 | H7 | 164.0° | 70.0° |
| N3 | C7 | H8 | H9 | 120.4° | 120.6° |
| C12 | C16 | C15 | H15 | 179.5° | 180.0° |
| C16 | C12 | C11 | H12 | 179.7° | 179.9° |
| H3 | C5 | N4 | H5 | 49.9° | 54.5° |
| H4 | C5 | N4 | H5 | 70.1° | 66.3° |
| H6 | C6 | C7 | H8 | 43.5° | 50.4° |
| H6 | C6 | C7 | H9 | 163.8° | 70.2° |
| H6 | C6 | N4 | H5 | 66.5° | 44.8° |
| H7 | C6 | C7 | H8 | 76.2° | 170.3° |
| H7 | C6 | C7 | H9 | 44.1° | 49.7° |
| H7 | C6 | N4 | H5 | 53.2° | 75.1° |
| H11 | C10 | C9 | H10 | 1.3° | 0.0° |
| H11 | C10 | C11 | H12 | 0.7° | 0.1° |
| H13 | C13 | C14 | H14 | 0.7° | 0.2° |
| H15 | C15 | C14 | H14 | 0.3° | 0.1° |
