A1BCO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C1 | N | sing | 1.35Å | 1.37Å | Aromatic |
| N | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.43Å | Aromatic |
| C1 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.48Å | |
| C5 | O | doub | 1.22Å | 1.23Å | |
| N1 | C5 | sing | 1.35Å | 1.33Å | |
| C6 | N1 | sing | 1.47Å | 1.45Å | |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C7 | N2 | doub | 1.29Å | 1.30Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.71Å | Aromatic |
| S | C7 | sing | 1.71Å | 1.73Å | Aromatic |
| C10 | C8 | sing | 1.48Å | 1.45Å | |
| C10 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.32Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 1.31Å | Aromatic |
| N5 | N6 | sing | 1.29Å | 1.33Å | Aromatic |
| N6 | C10 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 121.8° | 125.8° |
| C | C1 | C4 | 130.3° | 125.8° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | N | C2 | 109.5° | 110.3° |
| N | C1 | C4 | 107.9° | 108.4° |
| C1 | N | H3 | 125.2° | 124.9° |
| N | C2 | C3 | 108.5° | 108.9° |
| N | C2 | H4 | 125.8° | 125.6° |
| C2 | N | H3 | 125.3° | 124.8° |
| C2 | C3 | C4 | 107.1° | 106.3° |
| C2 | C3 | H5 | 126.5° | 126.8° |
| C3 | C2 | H4 | 125.7° | 125.5° |
| C3 | C4 | C1 | 107.0° | 106.1° |
| C3 | C4 | C5 | 128.0° | 126.9° |
| C4 | C3 | H5 | 126.5° | 126.9° |
| C1 | C4 | C5 | 125.0° | 127.0° |
| C4 | C5 | O | 121.0° | 120.0° |
| C4 | C5 | N1 | 116.0° | 120.0° |
| O | C5 | N1 | 123.0° | 120.0° |
| C5 | N1 | C6 | 121.3° | 120.0° |
| C5 | N1 | H6 | 119.3° | 120.0° |
| N1 | C6 | C7 | 108.4° | 109.5° |
| C6 | N1 | H6 | 119.3° | 120.0° |
| N1 | C6 | H8 | 109.8° | 109.5° |
| N1 | C6 | H7 | 109.7° | 109.5° |
| C6 | C7 | N2 | 123.0° | 124.7° |
| C6 | C7 | S | 122.5° | 124.8° |
| C7 | C6 | H8 | 109.7° | 109.5° |
| C7 | C6 | H7 | 109.7° | 109.5° |
| C7 | N2 | C8 | 110.5° | 117.1° |
| N2 | C7 | S | 114.5° | 110.5° |
| N2 | C8 | C9 | 115.5° | 114.1° |
| N2 | C8 | C10 | 119.7° | 123.0° |
| C8 | C9 | S | 109.9° | 107.9° |
| C9 | C8 | C10 | 124.8° | 123.0° |
| C8 | C9 | H9 | 125.1° | 126.1° |
| C9 | S | C7 | 89.6° | 90.4° |
| S | C9 | H9 | 125.1° | 126.1° |
| C8 | C10 | N3 | 122.5° | 126.7° |
| C8 | C10 | N6 | 125.2° | 126.7° |
| C10 | N3 | N4 | 106.1° | 107.3° |
| N3 | C10 | N6 | 112.3° | 106.6° |
| N3 | N4 | N5 | 106.3° | 109.0° |
| N4 | N5 | N6 | 113.7° | 109.3° |
| N4 | N5 | H10 | 123.1° | 125.3° |
| N5 | N6 | C10 | 101.7° | 107.8° |
| N6 | N5 | H10 | 123.2° | 125.3° |
| H8 | C6 | H7 | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C4 | 177.9° | 179.6° |
| C | C1 | N | C2 | 177.1° | 180.0° |
| C | C1 | C4 | C3 | 176.7° | 180.0° |
| C | C1 | C4 | C5 | 5.0° | 0.3° |
| C | C1 | N | H3 | 2.9° | 0.2° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 119.9° |
| C1 | C | H1 | H | 120.0° | 119.9° |
| C1 | N | C2 | H3 | 180.0° | 179.7° |
| C1 | N | C2 | C3 | 0.3° | 0.3° |
| N | C1 | C4 | C3 | 1.0° | 0.4° |
| N | C1 | C4 | C5 | 177.3° | 179.9° |
| C1 | N | C2 | H4 | 179.7° | 179.8° |
| N | C1 | C | H2 | 88.9° | 90.0° |
| N | C1 | C | H1 | 151.1° | 150.0° |
| N | C1 | C | H | 31.1° | 30.0° |
| N | C2 | C3 | H4 | 180.0° | 180.0° |
| N | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | N | C1 | C4 | 0.9° | 0.4° |
| N | C2 | C3 | H5 | 179.7° | 179.9° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C1 | 0.8° | 0.2° |
| C2 | C3 | C4 | C5 | 177.4° | 180.0° |
| C3 | C2 | N | H3 | 179.7° | 180.0° |
| C3 | C4 | C1 | C5 | 178.3° | 179.7° |
| C3 | C4 | C5 | O | 147.7° | 180.0° |
| C3 | C4 | C5 | N1 | 32.0° | 0.0° |
| C4 | C3 | C2 | H4 | 179.7° | 180.0° |
| C1 | C4 | C5 | O | 30.2° | 0.3° |
| C1 | C4 | C5 | N1 | 150.1° | 179.7° |
| C1 | C4 | C3 | H5 | 179.1° | 179.8° |
| C4 | C1 | N | H3 | 179.1° | 179.8° |
| C4 | C1 | C | H2 | 88.5° | 90.5° |
| C4 | C1 | C | H1 | 31.5° | 29.5° |
| C4 | C1 | C | H | 151.5° | 149.5° |
| C4 | C5 | O | N1 | 179.7° | 180.0° |
| C4 | C5 | N1 | C6 | 170.1° | 179.8° |
| C4 | C5 | N1 | H6 | 9.9° | 0.0° |
| C5 | C4 | C3 | H5 | 2.6° | 0.1° |
| O | C5 | N1 | C6 | 9.6° | 0.2° |
| O | C5 | N1 | H6 | 170.4° | 180.0° |
| C5 | N1 | C6 | H6 | 180.0° | 179.8° |
| C5 | N1 | C6 | C7 | 98.4° | 180.0° |
| C5 | N1 | C6 | H8 | 141.8° | 59.9° |
| C5 | N1 | C6 | H7 | 21.4° | 60.0° |
| N1 | C6 | C7 | H8 | 119.8° | 120.0° |
| N1 | C6 | C7 | H7 | 119.8° | 120.0° |
| N1 | C6 | C7 | N2 | 157.9° | 90.0° |
| N1 | C6 | C7 | S | 22.8° | 89.7° |
| N1 | C6 | H8 | H7 | 120.5° | 120.0° |
| C6 | C7 | N2 | S | 179.4° | 179.7° |
| C6 | C7 | N2 | C8 | 179.1° | 179.8° |
| C6 | C7 | S | C9 | 179.0° | 180.0° |
| C7 | C6 | N1 | H6 | 81.7° | 0.2° |
| C7 | C6 | H8 | H7 | 120.5° | 120.0° |
| C7 | N2 | C8 | C9 | 0.0° | 0.5° |
| N2 | C7 | S | C9 | 0.3° | 0.2° |
| C7 | N2 | C8 | C10 | 179.2° | 179.8° |
| N2 | C7 | C6 | H8 | 38.1° | 30.0° |
| N2 | C7 | C6 | H7 | 82.3° | 150.0° |
| N2 | C8 | C9 | C10 | 179.1° | 179.7° |
| N2 | C8 | C9 | S | 0.2° | 0.3° |
| C8 | N2 | C7 | S | 0.3° | 0.5° |
| N2 | C8 | C10 | N3 | 0.3° | 179.8° |
| N2 | C8 | C10 | N6 | 179.3° | 0.3° |
| N2 | C8 | C9 | H9 | 179.7° | 180.0° |
| C8 | C9 | S | H9 | 180.0° | 179.7° |
| C8 | C9 | S | C7 | 0.3° | 0.0° |
| C9 | C8 | C10 | N3 | 178.8° | 0.1° |
| C9 | C8 | C10 | N6 | 0.2° | 180.0° |
| S | C9 | C8 | C10 | 178.9° | 180.0° |
| S | C7 | C6 | H8 | 142.6° | 150.3° |
| S | C7 | C6 | H7 | 97.1° | 30.3° |
| C7 | S | C9 | H9 | 179.7° | 179.8° |
| C8 | C10 | N3 | N6 | 179.1° | 179.9° |
| C8 | C10 | N3 | N4 | 178.9° | 180.0° |
| C8 | C10 | N6 | N5 | 178.9° | 180.0° |
| C10 | C8 | C9 | H9 | 1.1° | 0.3° |
| C10 | N3 | N4 | N5 | 0.1° | 0.0° |
| N3 | C10 | N6 | N5 | 0.1° | 0.0° |
| N3 | N4 | N5 | N6 | 0.0° | 0.0° |
| N4 | N3 | C10 | N6 | 0.1° | 0.0° |
| N3 | N4 | N5 | H10 | 180.0° | 180.0° |
| N4 | N5 | N6 | H10 | 180.0° | 180.0° |
| N4 | N5 | N6 | C10 | 0.1° | 0.0° |
| C10 | N6 | N5 | H10 | 179.9° | 180.0° |
| H6 | N1 | C6 | H8 | 38.2° | 120.3° |
| H6 | N1 | C6 | H7 | 158.5° | 119.8° |
| H5 | C3 | C2 | H4 | 0.4° | 0.0° |
| H4 | C2 | N | H3 | 0.3° | 0.0° |
| H2 | C | H1 | H | 120.0° | 120.1° |
