A1BAS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| O1 | C8 | sing | 1.43Å | 1.39Å | |
| C10 | C8 | sing | 1.53Å | 1.56Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | N4 | sing | 1.46Å | 1.43Å | |
| N4 | C6 | sing | 1.38Å | 1.36Å | |
| C1 | C2 | sing | 1.51Å | 1.46Å | |
| C6 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C2 | C11 | sing | 1.46Å | 1.43Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.39Å | Aromatic |
| C11 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| N3 | C5 | doub | 1.32Å | 1.37Å | Aromatic |
| C3 | N1 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H7 | 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) |
| C9 | C8 | O1 | 111.3° | 109.5° |
| C9 | C8 | C10 | 109.6° | 109.5° |
| C9 | C8 | C7 | 108.4° | 109.5° |
| C8 | C9 | H12 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C8 | C9 | H11 | 109.5° | 109.4° |
| O1 | C8 | C10 | 110.5° | 109.5° |
| O1 | C8 | C7 | 104.7° | 109.5° |
| C8 | O1 | H16 | 109.5° | 114.0° |
| C10 | C8 | C7 | 112.2° | 109.5° |
| C8 | C10 | H15 | 109.5° | 109.5° |
| C8 | C10 | H13 | 109.5° | 109.5° |
| C8 | C10 | H14 | 109.5° | 109.5° |
| C8 | C7 | N4 | 117.5° | 109.5° |
| C8 | C7 | H8 | 107.4° | 109.4° |
| C8 | C7 | H9 | 107.4° | 109.4° |
| C7 | N4 | C6 | 124.2° | 120.0° |
| N4 | C7 | H8 | 107.4° | 109.5° |
| N4 | C7 | H9 | 107.4° | 109.5° |
| C7 | N4 | H7 | 105.7° | 120.0° |
| N4 | C6 | C11 | 120.4° | 120.8° |
| N4 | C6 | N3 | 117.6° | 120.9° |
| C6 | N4 | H7 | 105.7° | 120.0° |
| C1 | C2 | C11 | 129.3° | 126.6° |
| C1 | C2 | C3 | 122.5° | 126.6° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C11 | C6 | N3 | 122.0° | 118.3° |
| C6 | C11 | C2 | 141.9° | 135.2° |
| C6 | C11 | C4 | 113.3° | 118.6° |
| C6 | N3 | C5 | 117.1° | 121.0° |
| C11 | C2 | C3 | 108.2° | 106.8° |
| C2 | C11 | C4 | 104.8° | 106.2° |
| C2 | C3 | N1 | 109.2° | 109.8° |
| C2 | C3 | H4 | 125.4° | 125.1° |
| C11 | C4 | N1 | 110.1° | 107.1° |
| C11 | C4 | N2 | 126.5° | 118.5° |
| N3 | C5 | N2 | 127.8° | 122.7° |
| N3 | C5 | H6 | 116.1° | 118.7° |
| C3 | N1 | C4 | 107.6° | 110.1° |
| N1 | C3 | H4 | 125.4° | 125.1° |
| C3 | N1 | H5 | 126.2° | 125.0° |
| C5 | N2 | C4 | 113.3° | 120.7° |
| N2 | C5 | H6 | 116.1° | 118.6° |
| N1 | C4 | N2 | 123.4° | 134.4° |
| C4 | N1 | H5 | 126.2° | 125.0° |
| H12 | C9 | H10 | 109.5° | 109.5° |
| H12 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H15 | C10 | H13 | 109.5° | 109.5° |
| H15 | C10 | H14 | 109.5° | 109.4° |
| H13 | C10 | H14 | 109.4° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | O1 | C10 | 122.0° | 120.0° |
| C9 | C8 | O1 | C7 | 116.9° | 120.0° |
| C9 | C8 | C10 | C7 | 120.6° | 120.0° |
| C9 | C8 | C7 | N4 | 170.3° | 175.0° |
| C8 | C9 | H12 | H10 | 120.0° | 120.0° |
| C8 | C9 | H12 | H11 | 120.0° | 120.0° |
| C8 | C9 | H10 | H11 | 120.0° | 119.9° |
| C9 | C8 | C10 | H15 | 180.0° | 60.0° |
| C9 | C8 | C10 | H13 | 60.0° | 180.0° |
| C9 | C8 | C10 | H14 | 60.0° | 60.0° |
| C9 | C8 | C7 | H8 | 68.6° | 55.0° |
| C9 | C8 | C7 | H9 | 49.1° | 65.0° |
| C9 | C8 | O1 | H16 | 180.0° | 59.9° |
| O1 | C8 | C10 | C7 | 116.4° | 120.0° |
| O1 | C8 | C7 | N4 | 51.4° | 65.0° |
| O1 | C8 | C9 | H12 | 180.0° | 60.0° |
| O1 | C8 | C9 | H10 | 60.0° | 60.0° |
| O1 | C8 | C9 | H11 | 60.0° | 180.0° |
| O1 | C8 | C10 | H15 | 57.0° | 180.0° |
| O1 | C8 | C10 | H13 | 63.0° | 60.0° |
| O1 | C8 | C10 | H14 | 177.0° | 60.0° |
| O1 | C8 | C7 | H8 | 172.6° | 175.0° |
| O1 | C8 | C7 | H9 | 69.7° | 55.0° |
| C10 | C8 | C7 | N4 | 68.4° | 55.0° |
| C10 | C8 | C9 | H12 | 57.5° | 60.0° |
| C10 | C8 | C9 | H10 | 62.5° | 179.9° |
| C10 | C8 | C9 | H11 | 177.5° | 60.0° |
| C8 | C10 | H15 | H13 | 120.0° | 120.0° |
| C8 | C10 | H15 | H14 | 120.0° | 120.0° |
| C8 | C10 | H13 | H14 | 120.0° | 120.0° |
| C10 | C8 | C7 | H8 | 52.7° | 65.0° |
| C10 | C8 | C7 | H9 | 170.4° | 175.0° |
| C10 | C8 | O1 | H16 | 58.0° | 60.1° |
| C8 | C7 | N4 | H8 | 121.1° | 120.0° |
| C8 | C7 | N4 | H9 | 121.1° | 120.0° |
| C8 | C7 | N4 | C6 | 157.5° | 180.0° |
| C7 | C8 | C9 | H12 | 65.4° | 180.0° |
| C7 | C8 | C9 | H10 | 174.6° | 60.0° |
| C7 | C8 | C9 | H11 | 54.6° | 60.0° |
| C7 | C8 | C10 | H15 | 59.4° | 60.0° |
| C7 | C8 | C10 | H13 | 179.4° | 60.0° |
| C7 | C8 | C10 | H14 | 60.6° | 180.0° |
| C8 | C7 | H8 | H9 | 116.4° | 119.9° |
| C8 | C7 | N4 | H7 | 80.5° | 0.0° |
| C7 | C8 | O1 | H16 | 63.0° | 180.0° |
| C7 | N4 | C6 | H7 | 122.0° | 180.0° |
| C7 | N4 | C6 | C11 | 139.5° | 180.0° |
| C7 | N4 | C6 | N3 | 40.6° | 0.0° |
| N4 | C7 | H8 | H9 | 116.4° | 120.0° |
| N4 | C6 | C11 | N3 | 179.9° | 180.0° |
| N4 | C6 | C11 | C2 | 0.1° | 0.0° |
| N4 | C6 | C11 | C4 | 179.8° | 180.0° |
| N4 | C6 | N3 | C5 | 179.8° | 180.0° |
| C6 | N4 | C7 | H8 | 36.3° | 60.0° |
| C6 | N4 | C7 | H9 | 81.4° | 60.0° |
| C1 | C2 | C11 | C6 | 0.6° | 0.1° |
| C1 | C2 | C11 | C3 | 179.6° | 179.9° |
| C1 | C2 | C11 | C4 | 179.7° | 179.9° |
| C1 | C2 | C3 | N1 | 179.6° | 180.0° |
| C1 | C2 | C3 | H4 | 0.3° | 0.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C6 | C11 | C2 | C4 | 179.7° | 180.0° |
| C6 | C11 | C2 | C3 | 179.8° | 180.0° |
| C11 | C6 | N3 | C5 | 0.0° | 0.0° |
| C6 | C11 | C4 | N1 | 179.9° | 180.0° |
| C6 | C11 | C4 | N2 | 0.1° | 0.0° |
| C11 | C6 | N4 | H7 | 98.5° | 0.0° |
| N3 | C6 | C11 | C2 | 179.8° | 180.0° |
| N3 | C6 | C11 | C4 | 0.1° | 0.0° |
| C6 | N3 | C5 | N2 | 0.0° | 0.1° |
| C6 | N3 | C5 | H6 | 180.0° | 180.0° |
| N3 | C6 | N4 | H7 | 81.3° | 179.9° |
| C11 | C2 | C3 | N1 | 0.0° | 0.1° |
| C2 | C11 | C4 | N1 | 0.1° | 0.0° |
| C2 | C11 | C4 | N2 | 179.9° | 179.9° |
| C11 | C2 | C3 | H4 | 179.9° | 180.0° |
| C11 | C2 | C1 | H1 | 89.7° | 90.0° |
| C11 | C2 | C1 | H2 | 150.3° | 150.0° |
| C11 | C2 | C1 | H3 | 30.3° | 29.9° |
| C3 | C2 | C11 | C4 | 0.1° | 0.0° |
| C2 | C3 | N1 | H4 | 180.0° | 179.9° |
| C2 | C3 | N1 | C4 | 0.0° | 0.1° |
| C3 | C2 | C1 | H1 | 89.8° | 90.1° |
| C3 | C2 | C1 | H2 | 30.2° | 29.9° |
| C3 | C2 | C1 | H3 | 150.2° | 149.9° |
| C2 | C3 | N1 | H5 | 180.0° | 179.9° |
| C11 | C4 | N1 | C3 | 0.1° | 0.1° |
| C11 | C4 | N2 | C5 | 0.1° | 0.1° |
| C11 | C4 | N1 | N2 | 180.0° | 179.9° |
| C11 | C4 | N1 | H5 | 179.9° | 179.9° |
| N3 | C5 | N2 | H6 | 180.0° | 179.9° |
| N3 | C5 | N2 | C4 | 0.1° | 0.1° |
| C3 | N1 | C4 | H5 | 180.0° | 179.9° |
| C3 | N1 | C4 | N2 | 179.9° | 179.9° |
| C5 | N2 | C4 | N1 | 179.9° | 180.0° |
| C4 | N1 | C3 | H4 | 180.0° | 180.0° |
| C4 | N2 | C5 | H6 | 179.9° | 180.0° |
| N2 | C4 | N1 | H5 | 0.1° | 0.2° |
| H4 | C3 | N1 | H5 | 0.0° | 0.1° |
| H12 | C9 | H10 | H11 | 120.0° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H15 | C10 | H13 | H14 | 120.0° | 120.0° |
| H8 | C7 | N4 | H7 | 158.3° | 120.0° |
| H9 | C7 | N4 | H7 | 40.6° | 120.0° |
