A1BGN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C6 | sing | 1.35Å | 1.36Å | |
| C6 | C7 | doub | 1.37Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | N1 | doub | 1.32Å | 1.37Å | Aromatic |
| N1 | C10 | sing | 1.34Å | 1.35Å | Aromatic |
| C10 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| N2 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.35Å | Aromatic |
| C4 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C12 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | N6 | sing | 1.38Å | 1.36Å | |
| N6 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C14 | N7 | sing | 1.47Å | 1.46Å | |
| N7 | C15 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C12 | N8 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N8 | sing | 1.33Å | 1.33Å | Aromatic |
| C6 | N4 | sing | 1.36Å | 1.38Å | Aromatic |
| N6 | C16 | sing | 1.47Å | 1.46Å | |
| C10 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | 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 | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| N7 | H21 | sing | 1.01Å | 1.00Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 118.2° | 117.0° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.4° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C2 | C3 | 118.7° | 120.5° |
| O1 | C2 | N8 | 119.6° | 120.5° |
| C2 | C3 | C4 | 118.5° | 118.5° |
| C3 | C2 | N8 | 121.6° | 119.1° |
| C2 | C3 | H4 | 120.7° | 120.7° |
| C3 | C4 | C5 | 123.0° | 120.4° |
| C3 | C4 | N5 | 120.5° | 119.2° |
| C4 | C3 | H4 | 120.8° | 120.8° |
| C4 | C5 | O2 | 109.2° | 109.4° |
| C5 | C4 | N5 | 116.5° | 120.4° |
| C4 | C5 | H5 | 109.6° | 109.5° |
| C4 | C5 | H6 | 109.6° | 109.5° |
| C5 | O2 | C6 | 120.4° | 116.9° |
| O2 | C5 | H5 | 109.5° | 109.5° |
| O2 | C5 | H6 | 109.5° | 109.5° |
| O2 | C6 | C7 | 116.7° | 120.6° |
| O2 | C6 | N4 | 127.3° | 120.5° |
| C6 | C7 | C8 | 119.5° | 119.2° |
| C7 | C6 | N4 | 116.0° | 118.9° |
| C6 | C7 | H7 | 120.2° | 120.4° |
| C7 | C8 | C9 | 121.2° | 119.8° |
| C7 | C8 | N1 | 124.4° | 120.4° |
| C8 | C7 | H7 | 120.2° | 120.4° |
| C9 | C8 | N1 | 114.4° | 119.8° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C8 | C9 | H8 | 109.5° | 109.5° |
| C8 | N1 | C10 | 113.5° | 121.0° |
| N1 | C10 | N2 | 126.2° | 132.5° |
| N1 | C10 | N4 | 124.3° | 120.3° |
| C10 | N2 | C11 | 103.0° | 109.7° |
| N2 | C10 | N4 | 109.5° | 107.3° |
| N2 | C11 | N3 | 115.6° | 109.6° |
| N2 | C11 | H11 | 122.2° | 125.2° |
| C11 | N3 | N4 | 101.8° | 107.1° |
| N3 | C11 | H11 | 122.2° | 125.2° |
| N3 | N4 | C6 | 127.6° | 133.4° |
| N3 | N4 | C10 | 110.1° | 106.3° |
| C4 | N5 | C12 | 118.2° | 121.0° |
| N5 | C12 | N6 | 118.6° | 119.2° |
| N5 | C12 | N8 | 123.7° | 121.6° |
| C12 | N6 | C13 | 121.9° | 111.0° |
| N6 | C12 | N8 | 117.7° | 119.2° |
| C12 | N6 | C16 | 123.3° | 111.0° |
| N6 | C13 | C14 | 109.9° | 109.4° |
| C13 | N6 | C16 | 113.6° | 110.9° |
| N6 | C13 | H13 | 109.4° | 109.5° |
| N6 | C13 | H12 | 109.4° | 109.5° |
| C13 | C14 | N7 | 110.9° | 109.4° |
| C14 | C13 | H13 | 109.4° | 109.5° |
| C14 | C13 | H12 | 109.4° | 109.5° |
| C13 | C14 | H15 | 109.1° | 109.4° |
| C13 | C14 | H14 | 109.1° | 109.5° |
| C14 | N7 | C15 | 111.8° | 110.9° |
| N7 | C14 | H15 | 109.1° | 109.5° |
| N7 | C14 | H14 | 109.1° | 109.5° |
| C14 | N7 | H21 | 108.9° | 111.0° |
| N7 | C15 | C16 | 112.0° | 109.4° |
| N7 | C15 | H18 | 108.8° | 109.5° |
| N7 | C15 | H17 | 108.8° | 109.5° |
| C15 | N7 | H21 | 108.9° | 111.0° |
| C15 | C16 | N6 | 110.3° | 109.3° |
| C16 | C15 | H18 | 108.8° | 109.5° |
| C16 | C15 | H17 | 108.8° | 109.5° |
| C15 | C16 | H19 | 109.3° | 109.5° |
| C15 | C16 | H20 | 109.3° | 109.5° |
| C12 | N8 | C2 | 117.5° | 120.6° |
| C6 | N4 | C10 | 122.3° | 120.2° |
| N6 | C16 | H19 | 109.3° | 109.5° |
| N6 | C16 | H20 | 109.3° | 109.5° |
| H5 | C5 | H6 | 109.4° | 109.5° |
| H13 | C13 | H12 | 109.5° | 109.5° |
| H18 | C15 | H17 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.4° |
| H9 | C9 | H8 | 109.4° | 109.5° |
| H10 | C9 | H8 | 109.5° | 109.5° |
| H15 | C14 | H14 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 160.1° | 180.0° |
| C1 | O1 | C2 | N8 | 20.1° | 0.0° |
| O1 | C1 | H3 | H1 | 120.0° | 120.0° |
| O1 | C1 | H3 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C2 | C3 | N8 | 179.8° | 180.0° |
| O1 | C2 | C3 | C4 | 179.1° | 180.0° |
| O1 | C2 | N8 | C12 | 179.4° | 179.8° |
| C2 | O1 | C1 | H3 | 180.0° | 60.0° |
| C2 | O1 | C1 | H1 | 60.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 180.0° |
| O1 | C2 | C3 | H4 | 0.9° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C2 | C3 | C4 | N5 | 1.2° | 0.3° |
| C3 | C2 | N8 | C12 | 0.8° | 0.2° |
| C3 | C4 | C5 | N5 | 178.7° | 179.8° |
| C3 | C4 | C5 | O2 | 162.5° | 0.2° |
| C3 | C4 | N5 | C12 | 0.3° | 0.3° |
| C4 | C3 | C2 | N8 | 0.7° | 0.0° |
| C3 | C4 | C5 | H5 | 42.6° | 120.2° |
| C3 | C4 | C5 | H6 | 77.5° | 119.7° |
| C4 | C5 | O2 | H5 | 120.0° | 120.0° |
| C4 | C5 | O2 | H6 | 120.0° | 120.0° |
| C4 | C5 | O2 | C6 | 99.2° | 180.0° |
| C5 | C4 | N5 | C12 | 179.0° | 179.9° |
| C4 | C5 | H5 | H6 | 120.2° | 120.0° |
| C5 | C4 | C3 | H4 | 0.1° | 0.0° |
| C5 | O2 | C6 | C7 | 177.4° | 0.0° |
| O2 | C5 | C4 | N5 | 16.1° | 180.0° |
| C5 | O2 | C6 | N4 | 3.3° | 179.9° |
| O2 | C5 | H5 | H6 | 120.1° | 120.0° |
| O2 | C6 | C7 | N4 | 179.4° | 179.9° |
| O2 | C6 | C7 | C8 | 179.5° | 179.9° |
| O2 | C6 | N4 | N3 | 0.9° | 0.1° |
| O2 | C6 | N4 | C10 | 179.7° | 180.0° |
| C6 | O2 | C5 | H5 | 140.8° | 60.0° |
| C6 | O2 | C5 | H6 | 20.8° | 60.0° |
| O2 | C6 | C7 | H7 | 0.5° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.9° | 179.9° |
| C6 | C7 | C8 | N1 | 0.5° | 0.0° |
| C7 | C6 | N4 | N3 | 179.8° | 180.0° |
| C7 | C6 | N4 | C10 | 0.4° | 0.1° |
| C7 | C8 | C9 | N1 | 179.5° | 179.9° |
| C7 | C8 | N1 | C10 | 0.8° | 0.1° |
| C8 | C7 | C6 | N4 | 0.1° | 0.0° |
| C7 | C8 | C9 | H9 | 179.6° | 90.0° |
| C7 | C8 | C9 | H10 | 59.5° | 150.1° |
| C7 | C8 | C9 | H8 | 60.5° | 30.1° |
| C9 | C8 | N1 | C10 | 179.6° | 180.0° |
| C9 | C8 | C7 | H7 | 0.0° | 0.1° |
| C8 | C9 | H9 | H10 | 120.0° | 120.0° |
| C8 | C9 | H9 | H8 | 120.0° | 120.1° |
| C8 | C9 | H10 | H8 | 120.0° | 120.0° |
| C8 | N1 | C10 | N2 | 179.9° | 179.9° |
| C8 | N1 | C10 | N4 | 0.5° | 0.0° |
| N1 | C8 | C7 | H7 | 179.5° | 180.0° |
| N1 | C8 | C9 | H9 | 0.0° | 89.9° |
| N1 | C8 | C9 | H10 | 120.0° | 30.0° |
| N1 | C8 | C9 | H8 | 120.0° | 150.0° |
| N1 | C10 | N2 | N4 | 179.7° | 180.0° |
| N1 | C10 | N2 | C11 | 179.6° | 180.0° |
| N1 | C10 | N4 | N3 | 179.6° | 180.0° |
| N1 | C10 | N4 | C6 | 0.1° | 0.0° |
| C10 | N2 | C11 | N3 | 0.0° | 0.1° |
| N2 | C10 | N4 | N3 | 0.2° | 0.0° |
| N2 | C10 | N4 | C6 | 179.6° | 180.0° |
| C10 | N2 | C11 | H11 | 180.0° | 180.0° |
| N2 | C11 | N3 | H11 | 180.0° | 179.9° |
| N2 | C11 | N3 | N4 | 0.1° | 0.0° |
| C11 | N2 | C10 | N4 | 0.1° | 0.1° |
| C11 | N3 | N4 | C6 | 179.5° | 180.0° |
| C11 | N3 | N4 | C10 | 0.1° | 0.0° |
| N3 | N4 | C6 | C10 | 179.3° | 180.0° |
| N4 | N3 | C11 | H11 | 179.9° | 179.9° |
| C4 | N5 | C12 | N6 | 178.7° | 180.0° |
| C4 | N5 | C12 | N8 | 1.2° | 0.1° |
| N5 | C4 | C5 | H5 | 136.1° | 60.0° |
| N5 | C4 | C5 | H6 | 103.8° | 60.0° |
| N5 | C4 | C3 | H4 | 178.8° | 179.7° |
| N5 | C12 | N6 | N8 | 177.7° | 179.9° |
| N5 | C12 | N6 | C13 | 174.7° | 180.0° |
| N5 | C12 | N8 | C2 | 1.8° | 0.2° |
| N5 | C12 | N6 | C16 | 18.8° | 56.1° |
| C12 | N6 | C13 | C16 | 167.8° | 123.9° |
| C12 | N6 | C13 | C14 | 169.3° | 176.8° |
| C12 | N6 | C16 | C15 | 131.2° | 176.8° |
| N6 | C12 | N8 | C2 | 179.3° | 179.7° |
| C12 | N6 | C13 | H13 | 49.2° | 56.8° |
| C12 | N6 | C13 | H12 | 70.6° | 63.3° |
| C12 | N6 | C16 | H19 | 108.6° | 56.9° |
| C12 | N6 | C16 | H20 | 11.1° | 63.3° |
| N6 | C13 | C14 | H13 | 120.1° | 120.0° |
| N6 | C13 | C14 | H12 | 120.0° | 119.9° |
| N6 | C13 | C14 | N7 | 65.1° | 58.4° |
| C13 | N6 | C16 | C15 | 36.3° | 59.3° |
| C13 | N6 | C12 | N8 | 3.0° | 0.1° |
| N6 | C13 | H13 | H12 | 119.8° | 120.0° |
| N6 | C13 | C14 | H15 | 55.1° | 61.6° |
| N6 | C13 | C14 | H14 | 174.6° | 178.3° |
| C13 | N6 | C16 | H19 | 83.8° | 179.2° |
| C13 | N6 | C16 | H20 | 156.5° | 60.6° |
| C13 | C14 | N7 | H15 | 120.2° | 119.9° |
| C13 | C14 | N7 | H14 | 120.2° | 120.0° |
| C13 | C14 | N7 | C15 | 40.1° | 59.3° |
| C14 | C13 | N6 | C16 | 22.9° | 59.3° |
| C14 | C13 | H13 | H12 | 119.8° | 120.0° |
| C13 | C14 | H15 | H14 | 119.3° | 120.1° |
| C13 | C14 | N7 | H21 | 160.5° | 176.9° |
| C14 | N7 | C15 | H21 | 120.3° | 123.8° |
| C14 | N7 | C15 | C16 | 20.5° | 59.3° |
| N7 | C14 | C13 | H13 | 174.8° | 178.4° |
| N7 | C14 | C13 | H12 | 54.9° | 61.6° |
| C14 | N7 | C15 | H18 | 140.8° | 60.7° |
| C14 | N7 | C15 | H17 | 99.9° | 179.3° |
| N7 | C14 | H15 | H14 | 119.4° | 120.0° |
| N7 | C15 | C16 | H18 | 120.4° | 120.0° |
| N7 | C15 | C16 | H17 | 120.4° | 120.0° |
| N7 | C15 | C16 | N6 | 61.7° | 58.4° |
| N7 | C15 | H18 | H17 | 118.8° | 120.1° |
| C15 | N7 | C14 | H15 | 80.1° | 60.6° |
| C15 | N7 | C14 | H14 | 160.3° | 179.3° |
| N7 | C15 | C16 | H19 | 58.4° | 178.3° |
| N7 | C15 | C16 | H20 | 178.2° | 61.5° |
| C15 | C16 | N6 | H19 | 120.2° | 119.9° |
| C15 | C16 | N6 | H20 | 120.1° | 119.9° |
| C16 | C15 | H18 | H17 | 118.8° | 120.0° |
| C16 | C15 | N7 | H21 | 99.9° | 176.8° |
| C15 | C16 | H19 | H20 | 119.7° | 120.1° |
| N8 | C12 | N6 | C16 | 163.6° | 123.8° |
| N8 | C2 | C3 | H4 | 179.3° | 180.0° |
| N4 | C6 | C7 | H7 | 179.9° | 179.9° |
| C16 | N6 | C13 | H13 | 143.0° | 179.3° |
| C16 | N6 | C13 | H12 | 97.1° | 60.7° |
| N6 | C16 | C15 | H18 | 177.9° | 61.6° |
| N6 | C16 | C15 | H17 | 58.7° | 178.4° |
| N6 | C16 | H19 | H20 | 119.6° | 120.1° |
| H13 | C13 | C14 | H15 | 65.0° | 58.4° |
| H13 | C13 | C14 | H14 | 54.6° | 61.6° |
| H12 | C13 | C14 | H15 | 175.1° | 178.5° |
| H12 | C13 | C14 | H14 | 65.3° | 58.4° |
| H18 | C15 | N7 | H21 | 20.5° | 63.2° |
| H18 | C15 | C16 | H19 | 61.9° | 58.3° |
| H18 | C15 | C16 | H20 | 57.8° | 178.5° |
| H17 | C15 | N7 | H21 | 139.7° | 56.8° |
| H17 | C15 | C16 | H19 | 178.8° | 61.7° |
| H17 | C15 | C16 | H20 | 61.4° | 58.5° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H9 | C9 | H10 | H8 | 120.0° | 120.0° |
| H15 | C14 | N7 | H21 | 40.3° | 63.2° |
| H14 | C14 | N7 | H21 | 79.3° | 56.9° |
