A1BAK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.40Å | |
| C1 | C2 | sing | 1.55Å | 1.53Å | |
| C1 | C10 | sing | 1.54Å | 1.58Å | |
| C2 | C3 | sing | 1.55Å | 1.55Å | |
| C3 | N1 | sing | 1.48Å | 1.50Å | |
| C10 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C4 | sing | 1.38Å | 1.43Å | |
| C4 | N2 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | C7 | sing | 1.40Å | 1.44Å | Aromatic |
| C8 | C7 | sing | 1.46Å | 1.46Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.39Å | Aromatic |
| N2 | C5 | sing | 1.32Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.41Å | 1.45Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C5 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | N4 | sing | 1.37Å | 1.34Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 108.7° | 110.7° |
| O1 | C1 | C10 | 108.9° | 110.7° |
| O1 | C1 | H1 | 112.4° | 110.7° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| C2 | C1 | C10 | 106.3° | 103.0° |
| C1 | C2 | C3 | 106.2° | 101.7° |
| C2 | C1 | H1 | 110.5° | 110.7° |
| C1 | C2 | H3 | 110.3° | 111.0° |
| C1 | C2 | H4 | 110.3° | 111.0° |
| C1 | C10 | N1 | 108.2° | 107.2° |
| C10 | C1 | H1 | 109.7° | 110.7° |
| C1 | C10 | H11 | 109.8° | 109.9° |
| C1 | C10 | H12 | 109.8° | 109.9° |
| C2 | C3 | N1 | 109.4° | 104.8° |
| C2 | C3 | H6 | 109.5° | 110.4° |
| C2 | C3 | H5 | 109.5° | 110.5° |
| C3 | C2 | H3 | 110.3° | 111.0° |
| C3 | C2 | H4 | 110.3° | 111.0° |
| C3 | N1 | C10 | 108.7° | 108.6° |
| C3 | N1 | C4 | 125.1° | 111.0° |
| N1 | C3 | H6 | 109.5° | 110.4° |
| N1 | C3 | H5 | 109.5° | 110.4° |
| C10 | N1 | C4 | 124.1° | 111.0° |
| N1 | C10 | H11 | 109.8° | 109.9° |
| N1 | C10 | H12 | 109.8° | 109.9° |
| N1 | C4 | N2 | 119.3° | 120.9° |
| N1 | C4 | C7 | 123.0° | 120.9° |
| N2 | C4 | C7 | 117.7° | 118.2° |
| C4 | N2 | C5 | 121.2° | 121.1° |
| C4 | C7 | C8 | 140.6° | 135.1° |
| C4 | C7 | C6 | 115.5° | 118.7° |
| C7 | C8 | C9 | 108.4° | 106.8° |
| C8 | C7 | C6 | 103.9° | 106.2° |
| C7 | C8 | H8 | 125.8° | 126.5° |
| C8 | C9 | N4 | 106.9° | 109.8° |
| C8 | C9 | H9 | 126.5° | 125.1° |
| C9 | C8 | H8 | 125.8° | 126.7° |
| N2 | C5 | N3 | 125.3° | 122.7° |
| N2 | C5 | H7 | 117.4° | 118.7° |
| C7 | C6 | N4 | 107.4° | 107.2° |
| C7 | C6 | N3 | 125.4° | 118.5° |
| C9 | N4 | C6 | 113.4° | 110.1° |
| N4 | C9 | H9 | 126.6° | 125.1° |
| C9 | N4 | H10 | 123.3° | 124.9° |
| C5 | N3 | C6 | 114.9° | 120.7° |
| N3 | C5 | H7 | 117.3° | 118.6° |
| N4 | C6 | N3 | 127.2° | 134.3° |
| C6 | N4 | H10 | 123.3° | 125.0° |
| H6 | C3 | H5 | 109.5° | 110.3° |
| H11 | C10 | H12 | 109.5° | 110.1° |
| H3 | C2 | H4 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C10 | 117.2° | 118.4° |
| O1 | C1 | C2 | H1 | 123.8° | 123.2° |
| O1 | C1 | C10 | H1 | 123.5° | 123.2° |
| O1 | C1 | C2 | C3 | 106.4° | 154.0° |
| O1 | C1 | C10 | N1 | 108.7° | 140.7° |
| O1 | C1 | C10 | H11 | 131.5° | 99.9° |
| O1 | C1 | C10 | H12 | 11.1° | 21.3° |
| O1 | C1 | C2 | H3 | 13.1° | 87.8° |
| O1 | C1 | C2 | H4 | 134.1° | 35.9° |
| C2 | C1 | C10 | H1 | 119.5° | 118.4° |
| C1 | C2 | C3 | H3 | 119.5° | 118.2° |
| C1 | C2 | C3 | H4 | 119.5° | 118.1° |
| C1 | C2 | C3 | N1 | 9.7° | 37.0° |
| C2 | C1 | C10 | N1 | 8.3° | 22.3° |
| C1 | C2 | C3 | H6 | 110.3° | 155.9° |
| C1 | C2 | C3 | H5 | 129.7° | 81.8° |
| C2 | C1 | C10 | H11 | 111.5° | 141.6° |
| C2 | C1 | C10 | H12 | 128.1° | 97.1° |
| C1 | C2 | H3 | H4 | 121.5° | 123.8° |
| C2 | C1 | O1 | H2 | 180.0° | 61.4° |
| C10 | C1 | C2 | C3 | 10.7° | 35.6° |
| C1 | C10 | N1 | C3 | 2.3° | 1.0° |
| C1 | C10 | N1 | H11 | 119.8° | 119.4° |
| C1 | C10 | N1 | H12 | 119.8° | 119.4° |
| C1 | C10 | N1 | C4 | 166.4° | 123.3° |
| C1 | C10 | H11 | H12 | 120.6° | 121.2° |
| C10 | C1 | C2 | H3 | 130.2° | 153.8° |
| C10 | C1 | C2 | H4 | 108.8° | 82.5° |
| C10 | C1 | O1 | H2 | 64.6° | 175.0° |
| C2 | C3 | N1 | H6 | 120.0° | 118.8° |
| C2 | C3 | N1 | H5 | 120.0° | 118.9° |
| C2 | C3 | N1 | C10 | 4.6° | 24.1° |
| C2 | C3 | N1 | C4 | 159.3° | 146.4° |
| C2 | C3 | H6 | H5 | 120.0° | 122.4° |
| C3 | C2 | C1 | H1 | 129.7° | 82.7° |
| C3 | C2 | H3 | H4 | 121.5° | 123.8° |
| C3 | N1 | C10 | C4 | 164.0° | 122.3° |
| C3 | N1 | C4 | N2 | 155.7° | 120.1° |
| C3 | N1 | C4 | C7 | 24.6° | 59.8° |
| N1 | C3 | H6 | H5 | 120.0° | 122.3° |
| C3 | N1 | C10 | H11 | 117.5° | 118.4° |
| C3 | N1 | C10 | H12 | 122.1° | 120.4° |
| N1 | C3 | C2 | H3 | 129.2° | 155.2° |
| N1 | C3 | C2 | H4 | 109.8° | 81.0° |
| C10 | N1 | C4 | N2 | 5.7° | 0.8° |
| C10 | N1 | C4 | C7 | 174.0° | 179.3° |
| C10 | N1 | C3 | H6 | 115.4° | 142.9° |
| C10 | N1 | C3 | H5 | 124.5° | 94.8° |
| N1 | C10 | C1 | H1 | 127.8° | 96.1° |
| N1 | C10 | H11 | H12 | 120.6° | 121.1° |
| N1 | C4 | N2 | C7 | 179.7° | 180.0° |
| N1 | C4 | C7 | C8 | 0.6° | 0.0° |
| N1 | C4 | N2 | C5 | 179.5° | 180.0° |
| N1 | C4 | C7 | C6 | 179.9° | 180.0° |
| C4 | N1 | C3 | H6 | 80.7° | 94.8° |
| C4 | N1 | C3 | H5 | 39.3° | 27.5° |
| C4 | N1 | C10 | H11 | 46.6° | 3.9° |
| C4 | N1 | C10 | H12 | 73.8° | 117.3° |
| N2 | C4 | C7 | C8 | 179.1° | 180.0° |
| N2 | C4 | C7 | C6 | 0.4° | 0.0° |
| C4 | N2 | C5 | N3 | 0.5° | 0.0° |
| C4 | N2 | C5 | H7 | 179.5° | 179.9° |
| C4 | C7 | C8 | C6 | 179.5° | 180.0° |
| C4 | C7 | C8 | C9 | 179.8° | 179.9° |
| C7 | C4 | N2 | C5 | 0.8° | 0.0° |
| C4 | C7 | C6 | N4 | 180.0° | 180.0° |
| C4 | C7 | C6 | N3 | 0.4° | 0.0° |
| C4 | C7 | C8 | H8 | 0.3° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | N4 | 0.1° | 0.0° |
| C8 | C7 | C6 | N4 | 0.3° | 0.0° |
| C8 | C7 | C6 | N3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.1° |
| C8 | C9 | N4 | H9 | 180.0° | 180.0° |
| C8 | C9 | N4 | C6 | 0.1° | 0.0° |
| C8 | C9 | N4 | H10 | 179.9° | 179.9° |
| N2 | C5 | N3 | H7 | 180.0° | 179.9° |
| N2 | C5 | N3 | C6 | 0.3° | 0.0° |
| C7 | C6 | N4 | C9 | 0.3° | 0.0° |
| C7 | C6 | N3 | C5 | 0.7° | 0.0° |
| C7 | C6 | N4 | N3 | 179.6° | 180.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C7 | C6 | N4 | H10 | 179.7° | 180.0° |
| C9 | N4 | C6 | H10 | 180.0° | 179.9° |
| C9 | N4 | C6 | N3 | 179.9° | 180.0° |
| N4 | C9 | C8 | H8 | 179.9° | 180.0° |
| C5 | N3 | C6 | N4 | 179.7° | 179.9° |
| C6 | N4 | C9 | H9 | 179.8° | 180.0° |
| C6 | N3 | C5 | H7 | 179.7° | 179.9° |
| N3 | C6 | N4 | H10 | 0.1° | 0.1° |
| H6 | C3 | C2 | H3 | 9.2° | 86.0° |
| H6 | C3 | C2 | H4 | 130.2° | 37.8° |
| H5 | C3 | C2 | H3 | 110.8° | 36.3° |
| H5 | C3 | C2 | H4 | 10.2° | 160.1° |
| H9 | C9 | C8 | H8 | 0.1° | 0.1° |
| H9 | C9 | N4 | H10 | 0.2° | 0.1° |
| H1 | C1 | C10 | H11 | 8.0° | 23.3° |
| H1 | C1 | C10 | H12 | 112.4° | 144.5° |
| H1 | C1 | C2 | H3 | 110.8° | 35.4° |
| H1 | C1 | C2 | H4 | 10.2° | 159.2° |
| H1 | C1 | O1 | H2 | 57.3° | 61.8° |
