A1BFD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | N1 | sing | 1.46Å | 1.44Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| C4 | C5 | sing | 1.55Å | 1.51Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | O2 | doub | 1.21Å | 1.23Å | |
| C1 | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C7 | sing | 1.39Å | 1.38Å | |
| C7 | N3 | doub | 1.30Å | 1.31Å | Aromatic |
| N3 | C8 | sing | 1.32Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| N1 | C6 | sing | 1.34Å | 1.34Å | |
| C7 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.9° | 120.0° |
| O1 | C1 | N2 | 124.0° | 120.0° |
| C1 | C2 | N1 | 113.4° | 109.5° |
| C2 | C1 | N2 | 114.1° | 120.0° |
| C1 | C2 | H1 | 108.5° | 109.5° |
| C1 | C2 | H2 | 108.5° | 109.5° |
| C2 | N1 | C3 | 122.6° | 124.3° |
| C2 | N1 | C6 | 123.1° | 124.3° |
| N1 | C2 | H1 | 108.5° | 109.5° |
| N1 | C2 | H2 | 108.5° | 109.5° |
| N1 | C3 | C4 | 103.7° | 105.5° |
| C3 | N1 | C6 | 114.4° | 111.3° |
| N1 | C3 | H4 | 110.9° | 110.2° |
| N1 | C3 | H3 | 110.9° | 110.2° |
| C3 | C4 | C5 | 105.8° | 101.8° |
| C3 | C4 | H6 | 110.4° | 111.0° |
| C3 | C4 | H5 | 110.4° | 111.0° |
| C4 | C3 | H4 | 110.9° | 110.3° |
| C4 | C3 | H3 | 110.9° | 110.2° |
| C4 | C5 | C6 | 105.2° | 104.2° |
| C5 | C4 | H6 | 110.4° | 111.0° |
| C5 | C4 | H5 | 110.4° | 110.9° |
| C4 | C5 | H8 | 110.5° | 110.5° |
| C4 | C5 | H7 | 110.5° | 110.5° |
| C5 | C6 | O2 | 126.9° | 125.0° |
| C5 | C6 | N1 | 108.7° | 110.1° |
| C6 | C5 | H8 | 110.5° | 110.5° |
| C6 | C5 | H7 | 110.5° | 110.4° |
| O2 | C6 | N1 | 124.4° | 124.9° |
| C1 | N2 | C7 | 125.6° | 120.0° |
| C1 | N2 | H9 | 117.2° | 119.9° |
| N2 | C7 | N3 | 120.2° | 124.9° |
| N2 | C7 | S1 | 125.1° | 125.0° |
| C7 | N2 | H9 | 117.2° | 120.0° |
| C7 | N3 | C8 | 109.8° | 116.9° |
| N3 | C7 | S1 | 114.8° | 110.1° |
| N3 | C8 | C9 | 115.4° | 114.6° |
| N3 | C8 | H10 | 122.3° | 122.7° |
| C8 | C9 | S1 | 110.0° | 108.1° |
| C9 | C8 | H10 | 122.3° | 122.7° |
| C8 | C9 | H11 | 125.0° | 126.0° |
| C9 | S1 | C7 | 88.6° | 90.3° |
| S1 | C9 | H11 | 125.0° | 126.0° |
| H6 | C4 | H5 | 109.5° | 110.9° |
| H8 | C5 | H7 | 109.5° | 110.5° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H4 | C3 | H3 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N2 | 178.6° | 179.9° |
| O1 | C1 | C2 | N1 | 13.0° | 0.0° |
| O1 | C1 | N2 | C7 | 1.1° | 0.1° |
| O1 | C1 | C2 | H1 | 133.5° | 120.0° |
| O1 | C1 | C2 | H2 | 107.6° | 120.0° |
| O1 | C1 | N2 | H9 | 178.9° | 180.0° |
| C1 | C2 | N1 | H1 | 120.6° | 120.0° |
| C1 | C2 | N1 | H2 | 120.6° | 120.0° |
| C1 | C2 | N1 | C3 | 62.1° | 90.0° |
| C2 | C1 | N2 | C7 | 177.4° | 180.0° |
| C1 | C2 | N1 | C6 | 116.4° | 90.2° |
| C1 | C2 | H1 | H2 | 118.2° | 120.0° |
| C2 | C1 | N2 | H9 | 2.6° | 0.1° |
| C2 | N1 | C3 | C6 | 178.6° | 179.8° |
| C2 | N1 | C3 | C4 | 170.5° | 163.2° |
| C2 | N1 | C6 | C5 | 179.2° | 179.8° |
| C2 | N1 | C6 | O2 | 1.9° | 0.2° |
| N1 | C2 | C1 | N2 | 165.6° | 180.0° |
| N1 | C2 | H1 | H2 | 118.2° | 120.0° |
| C2 | N1 | C3 | H4 | 70.5° | 44.2° |
| C2 | N1 | C3 | H3 | 51.4° | 77.8° |
| N1 | C3 | C4 | H4 | 119.1° | 119.0° |
| N1 | C3 | C4 | H3 | 119.1° | 118.9° |
| N1 | C3 | C4 | C5 | 14.8° | 25.4° |
| C3 | N1 | C6 | C5 | 2.2° | 0.4° |
| C3 | N1 | C6 | O2 | 176.7° | 179.6° |
| N1 | C3 | C4 | H6 | 134.3° | 143.5° |
| N1 | C3 | C4 | H5 | 104.6° | 92.7° |
| C3 | N1 | C2 | H1 | 58.5° | 150.0° |
| C3 | N1 | C2 | H2 | 177.4° | 30.1° |
| N1 | C3 | H4 | H3 | 122.7° | 121.9° |
| C3 | C4 | C5 | H6 | 119.4° | 118.1° |
| C3 | C4 | C5 | H5 | 119.4° | 118.2° |
| C3 | C4 | C5 | C6 | 13.9° | 24.8° |
| C4 | C3 | N1 | C6 | 10.9° | 17.0° |
| C3 | C4 | H6 | H5 | 121.7° | 123.9° |
| C3 | C4 | C5 | H8 | 105.4° | 143.5° |
| C3 | C4 | C5 | H7 | 133.2° | 93.9° |
| C4 | C3 | H4 | H3 | 122.7° | 122.0° |
| C4 | C5 | C6 | H8 | 119.3° | 118.7° |
| C4 | C5 | C6 | H7 | 119.3° | 118.7° |
| C4 | C5 | C6 | O2 | 173.5° | 163.8° |
| C4 | C5 | C6 | N1 | 7.7° | 16.3° |
| C5 | C4 | H6 | H5 | 121.7° | 123.7° |
| C4 | C5 | H8 | H7 | 122.0° | 122.6° |
| C5 | C4 | C3 | H4 | 104.2° | 144.4° |
| C5 | C4 | C3 | H3 | 133.9° | 93.6° |
| C5 | C6 | O2 | N1 | 178.7° | 180.0° |
| C6 | C5 | C4 | H6 | 133.3° | 142.9° |
| C6 | C5 | C4 | H5 | 105.5° | 93.4° |
| C6 | C5 | H8 | H7 | 122.0° | 122.5° |
| O2 | C6 | C5 | H8 | 67.2° | 45.1° |
| O2 | C6 | C5 | H7 | 54.2° | 77.5° |
| C1 | N2 | C7 | H9 | 180.0° | 179.9° |
| C1 | N2 | C7 | N3 | 171.9° | 180.0° |
| C1 | N2 | C7 | S1 | 7.4° | 0.1° |
| N2 | C1 | C2 | H1 | 45.0° | 60.0° |
| N2 | C1 | C2 | H2 | 73.8° | 59.9° |
| N2 | C7 | N3 | S1 | 179.4° | 180.0° |
| N2 | C7 | N3 | C8 | 174.4° | 179.9° |
| N2 | C7 | S1 | C9 | 178.9° | 180.0° |
| C7 | N3 | C8 | C9 | 11.8° | 0.1° |
| N3 | C7 | S1 | C9 | 1.7° | 0.0° |
| C7 | N3 | C8 | H10 | 168.2° | 180.0° |
| N3 | C7 | N2 | H9 | 8.1° | 0.1° |
| N3 | C8 | C9 | H10 | 180.0° | 179.9° |
| N3 | C8 | C9 | S1 | 13.1° | 0.1° |
| C8 | N3 | C7 | S1 | 5.0° | 0.0° |
| N3 | C8 | C9 | H11 | 166.9° | 180.0° |
| C8 | C9 | S1 | H11 | 180.0° | 180.0° |
| C8 | C9 | S1 | C7 | 8.1° | 0.0° |
| S1 | C9 | C8 | H10 | 166.9° | 180.0° |
| N1 | C6 | C5 | H8 | 111.6° | 135.0° |
| N1 | C6 | C5 | H7 | 127.0° | 102.5° |
| C6 | N1 | C2 | H1 | 123.0° | 29.8° |
| C6 | N1 | C2 | H2 | 4.2° | 149.7° |
| C6 | N1 | C3 | H4 | 108.1° | 136.0° |
| C6 | N1 | C3 | H3 | 130.0° | 102.0° |
| C7 | S1 | C9 | H11 | 171.9° | 180.0° |
| S1 | C7 | N2 | H9 | 172.5° | 180.0° |
| H6 | C4 | C5 | H8 | 14.0° | 98.4° |
| H6 | C4 | C5 | H7 | 107.4° | 24.3° |
| H6 | C4 | C3 | H4 | 15.2° | 97.5° |
| H6 | C4 | C3 | H3 | 106.7° | 24.6° |
| H5 | C4 | C5 | H8 | 135.2° | 25.3° |
| H5 | C4 | C5 | H7 | 13.8° | 148.0° |
| H5 | C4 | C3 | H4 | 136.3° | 26.3° |
| H5 | C4 | C3 | H3 | 14.4° | 148.3° |
| H10 | C8 | C9 | H11 | 13.1° | 0.1° |
