A1BBY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | O1 | sing | 1.43Å | 1.39Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C3 | N1 | sing | 1.46Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| N1 | C5 | sing | 1.38Å | 1.38Å | |
| C5 | C8 | doub | 1.40Å | 1.45Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.37Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.41Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 110.3° | 109.5° |
| C1 | C2 | C3 | 113.1° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C1 | C2 | H1 | 107.9° | 109.5° |
| O1 | C2 | C3 | 107.8° | 109.5° |
| O1 | C2 | H1 | 109.9° | 109.5° |
| C2 | O1 | H6 | 109.5° | 114.0° |
| C2 | C3 | N1 | 112.7° | 109.5° |
| C2 | C3 | C4 | 105.1° | 109.5° |
| C2 | C3 | H2 | 108.0° | 109.4° |
| C3 | C2 | H1 | 107.8° | 109.4° |
| N1 | C3 | C4 | 113.9° | 109.5° |
| C3 | N1 | C5 | 130.0° | 120.0° |
| N1 | C3 | H2 | 108.6° | 109.5° |
| C3 | N1 | H10 | 104.1° | 120.0° |
| C4 | C3 | H2 | 108.3° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H9 | 109.5° | 109.5° |
| N1 | C5 | C8 | 123.1° | 120.8° |
| N1 | C5 | N2 | 117.5° | 120.8° |
| C5 | N1 | H10 | 104.1° | 120.0° |
| C8 | C5 | N2 | 119.4° | 118.4° |
| C5 | C8 | C9 | 141.4° | 135.2° |
| C5 | C8 | C7 | 114.2° | 118.7° |
| C5 | N2 | C6 | 118.2° | 121.0° |
| C8 | C9 | C10 | 109.3° | 106.8° |
| C9 | C8 | C7 | 104.5° | 106.2° |
| C8 | C9 | H12 | 125.4° | 126.6° |
| C9 | C10 | N4 | 109.3° | 109.9° |
| C10 | C9 | H12 | 125.4° | 126.6° |
| C9 | C10 | H13 | 125.4° | 125.1° |
| C8 | C7 | N4 | 110.7° | 107.2° |
| C8 | C7 | N3 | 126.8° | 118.5° |
| N2 | C6 | N3 | 127.6° | 122.7° |
| N2 | C6 | H11 | 116.2° | 118.7° |
| C10 | N4 | C7 | 106.3° | 110.0° |
| N4 | C10 | H13 | 125.3° | 125.0° |
| C10 | N4 | H14 | 126.9° | 125.0° |
| N4 | C7 | N3 | 122.5° | 134.3° |
| C7 | N4 | H14 | 126.9° | 125.0° |
| C7 | N3 | C6 | 113.9° | 120.7° |
| N3 | C6 | H11 | 116.2° | 118.6° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.4° | 109.4° |
| H7 | C4 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | C3 | 123.9° | 120.0° |
| C1 | C2 | O1 | H1 | 118.9° | 120.0° |
| C1 | C2 | C3 | H1 | 119.2° | 120.0° |
| C1 | C2 | C3 | N1 | 148.7° | 60.0° |
| C1 | C2 | C3 | C4 | 24.2° | 180.0° |
| C1 | C2 | C3 | H2 | 91.2° | 60.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | O1 | H6 | 180.0° | 60.0° |
| O1 | C2 | C3 | H1 | 118.6° | 120.0° |
| O1 | C2 | C3 | N1 | 26.6° | 180.0° |
| O1 | C2 | C3 | C4 | 98.0° | 60.0° |
| O1 | C2 | C3 | H2 | 146.6° | 60.0° |
| O1 | C2 | C1 | H3 | 180.0° | 60.0° |
| O1 | C2 | C1 | H4 | 60.0° | 60.0° |
| O1 | C2 | C1 | H5 | 60.0° | 180.0° |
| C2 | C3 | N1 | C4 | 119.6° | 120.0° |
| C2 | C3 | N1 | H2 | 119.7° | 119.9° |
| C2 | C3 | C4 | H2 | 115.2° | 119.9° |
| C2 | C3 | N1 | C5 | 143.4° | 155.0° |
| C3 | C2 | C1 | H3 | 59.2° | 180.0° |
| C3 | C2 | C1 | H4 | 179.3° | 60.0° |
| C3 | C2 | C1 | H5 | 60.8° | 60.0° |
| C2 | C3 | C4 | H8 | 180.0° | 60.0° |
| C2 | C3 | C4 | H7 | 60.0° | 179.9° |
| C2 | C3 | C4 | H9 | 60.0° | 60.0° |
| C2 | C3 | N1 | H10 | 20.8° | 25.0° |
| C3 | C2 | O1 | H6 | 56.1° | 180.0° |
| N1 | C3 | C4 | H2 | 121.0° | 120.1° |
| C3 | N1 | C5 | H10 | 122.6° | 180.0° |
| C3 | N1 | C5 | C8 | 135.3° | 180.0° |
| C3 | N1 | C5 | N2 | 46.3° | 0.1° |
| N1 | C3 | C2 | H1 | 92.0° | 60.0° |
| N1 | C3 | C4 | H8 | 56.2° | 60.0° |
| N1 | C3 | C4 | H7 | 176.2° | 60.1° |
| N1 | C3 | C4 | H9 | 63.8° | 180.0° |
| C4 | C3 | N1 | C5 | 23.9° | 85.0° |
| C4 | C3 | C2 | H1 | 143.4° | 60.0° |
| C3 | C4 | H8 | H7 | 120.0° | 120.1° |
| C3 | C4 | H8 | H9 | 120.0° | 120.0° |
| C3 | C4 | H7 | H9 | 120.0° | 120.0° |
| C4 | C3 | N1 | H10 | 98.8° | 95.0° |
| N1 | C5 | C8 | N2 | 178.4° | 179.9° |
| N1 | C5 | C8 | C9 | 1.0° | 0.1° |
| N1 | C5 | C8 | C7 | 179.2° | 179.9° |
| N1 | C5 | N2 | C6 | 179.6° | 180.0° |
| C5 | N1 | C3 | H2 | 96.9° | 35.0° |
| C5 | C8 | C9 | C7 | 179.8° | 180.0° |
| C5 | C8 | C9 | C10 | 179.7° | 179.9° |
| C8 | C5 | N2 | C6 | 1.1° | 0.0° |
| C5 | C8 | C7 | N4 | 179.8° | 180.0° |
| C5 | C8 | C7 | N3 | 0.0° | 0.1° |
| C5 | C8 | C9 | H12 | 0.3° | 0.0° |
| C8 | C5 | N1 | H10 | 102.1° | 0.0° |
| N2 | C5 | C8 | C9 | 179.5° | 180.0° |
| N2 | C5 | C8 | C7 | 0.8° | 0.0° |
| C5 | N2 | C6 | N3 | 0.6° | 0.0° |
| C5 | N2 | C6 | H11 | 179.4° | 179.9° |
| N2 | C5 | N1 | H10 | 76.4° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | N4 | 0.0° | 0.0° |
| C9 | C8 | C7 | N4 | 0.0° | 0.0° |
| C9 | C8 | C7 | N3 | 179.8° | 179.9° |
| C8 | C9 | C10 | H13 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | C10 | N4 | H13 | 180.0° | 179.9° |
| C9 | C10 | N4 | C7 | 0.0° | 0.0° |
| C9 | C10 | N4 | H14 | 180.0° | 180.0° |
| C8 | C7 | N4 | C10 | 0.0° | 0.0° |
| C8 | C7 | N4 | N3 | 179.8° | 179.9° |
| C8 | C7 | N3 | C6 | 0.5° | 0.1° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C8 | C7 | N4 | H14 | 180.0° | 180.0° |
| N2 | C6 | N3 | C7 | 0.2° | 0.1° |
| N2 | C6 | N3 | H11 | 180.0° | 179.9° |
| C10 | N4 | C7 | H14 | 180.0° | 180.0° |
| C10 | N4 | C7 | N3 | 179.8° | 179.9° |
| N4 | C10 | C9 | H12 | 180.0° | 180.0° |
| N4 | C7 | N3 | C6 | 179.7° | 180.0° |
| C7 | N4 | C10 | H13 | 180.0° | 180.0° |
| C7 | N3 | C6 | H11 | 179.8° | 180.0° |
| N3 | C7 | N4 | H14 | 0.2° | 0.1° |
| H2 | C3 | C2 | H1 | 28.0° | 180.0° |
| H2 | C3 | C4 | H8 | 64.8° | 179.9° |
| H2 | C3 | C4 | H7 | 55.2° | 60.0° |
| H2 | C3 | C4 | H9 | 175.2° | 60.0° |
| H2 | C3 | N1 | H10 | 140.5° | 145.0° |
| H12 | C9 | C10 | H13 | 0.0° | 0.1° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H3 | C1 | C2 | H1 | 59.9° | 60.0° |
| H4 | C1 | C2 | H1 | 60.1° | 180.0° |
| H5 | C1 | C2 | H1 | 179.9° | 60.0° |
| H13 | C10 | N4 | H14 | 0.0° | 0.0° |
| H1 | C2 | O1 | H6 | 61.1° | 60.0° |
| H8 | C4 | H7 | H9 | 120.0° | 119.9° |
