A1BAI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.58Å | |
| O1 | C10 | sing | 1.43Å | 1.40Å | |
| C10 | C3 | sing | 1.53Å | 1.61Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C3 | N1 | sing | 1.46Å | 1.51Å | |
| N1 | C4 | sing | 1.38Å | 1.41Å | |
| C4 | C7 | doub | 1.40Å | 1.46Å | Aromatic |
| C4 | N2 | sing | 1.33Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.46Å | 1.44Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.38Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.43Å | Aromatic |
| C6 | N4 | sing | 1.37Å | 1.41Å | Aromatic |
| C6 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C5 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.1° | 109.4° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C1 | C2 | H6 | 108.5° | 109.5° |
| C1 | C2 | H7 | 108.5° | 109.5° |
| C2 | C3 | C10 | 108.6° | 109.4° |
| C2 | C3 | N1 | 112.3° | 109.5° |
| C2 | C3 | H1 | 106.9° | 109.5° |
| C3 | C2 | H6 | 108.6° | 109.5° |
| C3 | C2 | H7 | 108.6° | 109.5° |
| O1 | C10 | C3 | 108.4° | 109.4° |
| O1 | C10 | C11 | 110.1° | 109.5° |
| O1 | C10 | H2 | 110.9° | 109.5° |
| C10 | O1 | H16 | 109.5° | 113.9° |
| C3 | C10 | C11 | 110.5° | 109.4° |
| C10 | C3 | N1 | 114.5° | 109.5° |
| C10 | C3 | H1 | 106.5° | 109.4° |
| C3 | C10 | H2 | 108.0° | 109.4° |
| C11 | C10 | H2 | 108.9° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.4° |
| C10 | C11 | H15 | 109.5° | 109.5° |
| C3 | N1 | C4 | 126.1° | 120.0° |
| N1 | C3 | H1 | 107.6° | 109.5° |
| C3 | N1 | H8 | 105.2° | 120.0° |
| N1 | C4 | C7 | 125.1° | 120.9° |
| N1 | C4 | N2 | 117.6° | 120.8° |
| C4 | N1 | H8 | 105.2° | 120.0° |
| C7 | C4 | N2 | 117.3° | 118.3° |
| C4 | C7 | C8 | 141.4° | 135.1° |
| C4 | C7 | C6 | 113.9° | 118.7° |
| C4 | N2 | C5 | 120.1° | 121.1° |
| C7 | C8 | C9 | 108.9° | 106.8° |
| C8 | C7 | C6 | 104.8° | 106.2° |
| C7 | C8 | H10 | 125.6° | 126.5° |
| C8 | C9 | N4 | 110.0° | 109.8° |
| C8 | C9 | H11 | 125.0° | 125.1° |
| C9 | C8 | H10 | 125.6° | 126.6° |
| C7 | C6 | N4 | 111.5° | 107.2° |
| C7 | C6 | N3 | 130.6° | 118.5° |
| N2 | C5 | N3 | 128.4° | 122.7° |
| N2 | C5 | H9 | 115.8° | 118.7° |
| C9 | N4 | C6 | 104.9° | 110.0° |
| N4 | C9 | H11 | 125.0° | 125.1° |
| C9 | N4 | H12 | 127.6° | 125.0° |
| N4 | C6 | N3 | 117.9° | 134.3° |
| C6 | N4 | H12 | 127.6° | 125.0° |
| C6 | N3 | C5 | 109.7° | 120.8° |
| N3 | C5 | H9 | 115.8° | 118.7° |
| H5 | C1 | H3 | 109.5° | 109.5° |
| H5 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H14 | C11 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.4° | 109.5° |
| H13 | C11 | H15 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H6 | 120.5° | 120.0° |
| C1 | C2 | C3 | H7 | 120.5° | 120.0° |
| C1 | C2 | C3 | C10 | 179.2° | 175.0° |
| C1 | C2 | C3 | N1 | 51.5° | 65.0° |
| C1 | C2 | C3 | H1 | 66.3° | 55.1° |
| C2 | C1 | H5 | H3 | 120.0° | 120.0° |
| C2 | C1 | H5 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | H6 | H7 | 118.3° | 120.0° |
| C2 | C3 | C10 | O1 | 62.6° | 60.0° |
| C2 | C3 | C10 | N1 | 126.4° | 120.0° |
| C2 | C3 | C10 | H1 | 114.7° | 120.0° |
| C2 | C3 | C10 | C11 | 176.6° | 180.0° |
| C2 | C3 | N1 | H1 | 117.3° | 120.0° |
| C2 | C3 | N1 | C4 | 138.2° | 85.0° |
| C3 | C2 | C1 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C1 | H4 | 60.0° | 60.0° |
| C2 | C3 | C10 | H2 | 57.6° | 60.0° |
| C3 | C2 | H6 | H7 | 118.4° | 120.0° |
| C2 | C3 | N1 | H8 | 15.9° | 95.0° |
| O1 | C10 | C3 | C11 | 120.8° | 120.0° |
| O1 | C10 | C3 | H2 | 120.3° | 120.1° |
| O1 | C10 | C11 | H2 | 121.8° | 120.1° |
| O1 | C10 | C3 | N1 | 171.0° | 180.0° |
| O1 | C10 | C3 | H1 | 52.1° | 59.9° |
| O1 | C10 | C11 | H14 | 180.0° | 180.0° |
| O1 | C10 | C11 | H13 | 60.0° | 60.1° |
| O1 | C10 | C11 | H15 | 60.0° | 59.9° |
| C3 | C10 | C11 | H2 | 118.5° | 120.0° |
| C10 | C3 | N1 | H1 | 118.2° | 120.0° |
| C10 | C3 | N1 | C4 | 97.4° | 155.0° |
| C3 | C10 | C11 | H14 | 60.2° | 60.0° |
| C3 | C10 | C11 | H13 | 179.7° | 180.0° |
| C3 | C10 | C11 | H15 | 59.8° | 60.0° |
| C10 | C3 | C2 | H6 | 58.6° | 55.0° |
| C10 | C3 | C2 | H7 | 60.3° | 65.0° |
| C10 | C3 | N1 | H8 | 140.4° | 25.0° |
| C3 | C10 | O1 | H16 | 180.0° | 180.0° |
| C11 | C10 | C3 | N1 | 50.2° | 60.0° |
| C11 | C10 | C3 | H1 | 68.6° | 60.0° |
| C10 | C11 | H14 | H13 | 120.0° | 120.0° |
| C10 | C11 | H14 | H15 | 120.0° | 120.0° |
| C10 | C11 | H13 | H15 | 120.0° | 120.0° |
| C11 | C10 | O1 | H16 | 59.0° | 60.1° |
| C3 | N1 | C4 | H8 | 122.2° | 180.0° |
| C3 | N1 | C4 | C7 | 164.0° | 180.0° |
| C3 | N1 | C4 | N2 | 15.0° | 0.0° |
| N1 | C3 | C10 | H2 | 68.8° | 60.0° |
| N1 | C3 | C2 | H6 | 69.1° | 175.0° |
| N1 | C3 | C2 | H7 | 172.0° | 55.0° |
| N1 | C4 | C7 | N2 | 179.0° | 180.0° |
| N1 | C4 | C7 | C8 | 1.0° | 0.1° |
| N1 | C4 | C7 | C6 | 179.5° | 180.0° |
| N1 | C4 | N2 | C5 | 179.7° | 179.9° |
| C4 | N1 | C3 | H1 | 20.8° | 35.0° |
| C4 | C7 | C8 | C6 | 179.5° | 180.0° |
| C4 | C7 | C8 | C9 | 179.6° | 180.0° |
| C7 | C4 | N2 | C5 | 0.6° | 0.1° |
| C4 | C7 | C6 | N4 | 179.7° | 180.0° |
| C4 | C7 | C6 | N3 | 0.4° | 0.0° |
| C4 | C7 | C8 | H10 | 0.5° | 0.1° |
| C7 | C4 | N1 | H8 | 73.8° | 0.0° |
| N2 | C4 | C7 | C8 | 180.0° | 179.9° |
| N2 | C4 | C7 | C6 | 0.5° | 0.0° |
| C4 | N2 | C5 | N3 | 0.5° | 0.1° |
| C4 | N2 | C5 | H9 | 179.5° | 180.0° |
| N2 | C4 | N1 | H8 | 107.2° | 180.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | N4 | 0.1° | 0.0° |
| C8 | C7 | C6 | N4 | 0.0° | 0.1° |
| C8 | C7 | C6 | N3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H11 | 179.9° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C8 | C9 | N4 | H11 | 180.0° | 180.0° |
| C8 | C9 | N4 | C6 | 0.1° | 0.1° |
| C8 | C9 | N4 | H12 | 180.0° | 179.9° |
| C7 | C6 | N4 | C9 | 0.0° | 0.1° |
| C7 | C6 | N4 | N3 | 180.0° | 180.0° |
| C7 | C6 | N3 | C5 | 0.2° | 0.0° |
| C6 | C7 | C8 | H10 | 179.9° | 180.0° |
| C7 | C6 | N4 | H12 | 180.0° | 179.9° |
| N2 | C5 | N3 | C6 | 0.3° | 0.1° |
| N2 | C5 | N3 | H9 | 180.0° | 179.9° |
| C9 | N4 | C6 | H12 | 180.0° | 179.9° |
| C9 | N4 | C6 | N3 | 179.9° | 180.0° |
| N4 | C9 | C8 | H10 | 179.9° | 179.9° |
| N4 | C6 | N3 | C5 | 179.9° | 179.9° |
| C6 | N4 | C9 | H11 | 179.9° | 180.0° |
| C6 | N3 | C5 | H9 | 179.7° | 180.0° |
| N3 | C6 | N4 | H12 | 0.0° | 0.1° |
| H1 | C3 | C10 | H2 | 172.4° | 180.0° |
| H1 | C3 | C2 | H6 | 173.1° | 65.0° |
| H1 | C3 | C2 | H7 | 54.2° | 175.0° |
| H1 | C3 | N1 | H8 | 101.4° | 145.0° |
| H11 | C9 | C8 | H10 | 0.1° | 0.0° |
| H11 | C9 | N4 | H12 | 0.0° | 0.1° |
| H5 | C1 | H3 | H4 | 120.0° | 120.0° |
| H5 | C1 | C2 | H6 | 59.4° | 60.0° |
| H5 | C1 | C2 | H7 | 59.4° | 60.0° |
| H3 | C1 | C2 | H6 | 60.6° | 180.0° |
| H3 | C1 | C2 | H7 | 179.4° | 60.0° |
| H4 | C1 | C2 | H6 | 179.4° | 60.0° |
| H4 | C1 | C2 | H7 | 60.6° | NaN° |
| H2 | C10 | C11 | H14 | 58.3° | 59.9° |
| H2 | C10 | C11 | H13 | 61.8° | 60.1° |
| H2 | C10 | C11 | H15 | 178.2° | 179.9° |
| H2 | C10 | O1 | H16 | 61.6° | 60.0° |
| H14 | C11 | H13 | H15 | 120.0° | 120.0° |
