A1BFX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | O1 | sing | 1.43Å | 1.43Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | O2 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | sing | 1.48Å | 1.41Å | |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
| N2 | S1 | sing | 1.56Å | 1.64Å | Aromatic |
| S1 | N3 | sing | 1.56Å | 1.63Å | Aromatic |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C8 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | 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 | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.0° | 109.5° |
| C1 | C2 | O1 | 107.5° | 109.7° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.8° | 109.5° |
| C2 | C3 | N1 | 111.0° | 108.4° |
| C3 | C2 | O1 | 111.7° | 109.4° |
| C3 | C2 | H4 | 107.8° | 109.6° |
| C2 | C3 | H6 | 109.1° | 109.7° |
| C2 | C3 | H5 | 109.1° | 109.7° |
| C3 | N1 | C4 | 112.4° | 118.0° |
| C3 | N1 | C7 | 122.7° | 121.0° |
| N1 | C3 | H6 | 109.1° | 110.0° |
| N1 | C3 | H5 | 109.1° | 109.4° |
| N1 | C4 | C5 | 115.1° | 109.7° |
| N1 | C4 | C6 | 106.4° | 108.4° |
| C4 | N1 | C7 | 124.8° | 121.0° |
| N1 | C4 | H7 | 106.7° | 109.7° |
| C5 | C4 | C6 | 115.3° | 109.7° |
| C5 | C4 | H7 | 106.3° | 109.6° |
| C4 | C5 | H8 | 109.5° | 109.5° |
| C4 | C5 | H10 | 109.5° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C6 | O1 | 109.4° | 109.2° |
| C6 | C4 | H7 | 106.3° | 109.7° |
| C4 | C6 | H12 | 109.5° | 109.6° |
| C4 | C6 | H11 | 109.5° | 109.5° |
| C6 | O1 | C2 | 114.1° | 114.4° |
| O1 | C6 | H12 | 109.5° | 109.5° |
| O1 | C6 | H11 | 109.5° | 109.5° |
| N1 | C7 | O2 | 123.1° | 120.0° |
| N1 | C7 | C8 | 118.3° | 120.0° |
| O2 | C7 | C8 | 118.6° | 120.0° |
| C7 | C8 | C9 | 123.6° | 124.1° |
| C7 | C8 | N3 | 121.4° | 124.1° |
| C8 | C9 | N2 | 109.9° | 112.1° |
| C9 | C8 | N3 | 115.0° | 111.8° |
| C8 | C9 | H13 | 125.0° | 124.0° |
| C9 | N2 | S1 | 111.0° | 108.7° |
| N2 | C9 | H13 | 125.1° | 123.9° |
| N2 | S1 | N3 | 95.5° | 99.0° |
| S1 | N3 | C8 | 107.6° | 108.4° |
| O1 | C2 | H4 | 108.9° | 109.1° |
| H8 | C5 | H10 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.5° | 109.4° |
| H12 | C6 | H11 | 109.5° | 109.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O1 | 121.3° | 120.3° |
| C1 | C2 | C3 | H4 | 119.0° | 120.1° |
| C1 | C2 | C3 | N1 | 73.1° | 172.2° |
| C1 | C2 | O1 | C6 | 71.7° | 177.8° |
| C1 | C2 | O1 | H4 | 116.6° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 47.1° | 67.7° |
| C1 | C2 | C3 | H5 | 166.7° | 52.9° |
| C2 | C3 | N1 | H6 | 120.2° | 119.9° |
| C2 | C3 | N1 | H5 | 120.2° | 119.6° |
| C2 | C3 | N1 | C4 | 54.3° | 50.6° |
| C3 | C2 | O1 | C6 | 52.7° | 62.1° |
| C2 | C3 | N1 | C7 | 127.6° | 129.7° |
| C3 | C2 | O1 | H4 | 119.0° | 119.9° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H6 | H5 | 119.3° | 120.6° |
| C3 | N1 | C4 | C7 | 178.1° | 179.7° |
| C3 | N1 | C4 | C5 | 170.8° | 69.0° |
| C3 | N1 | C4 | C6 | 60.1° | 50.8° |
| C3 | N1 | C7 | O2 | 161.8° | 173.1° |
| C3 | N1 | C7 | C8 | 20.0° | 6.9° |
| N1 | C3 | C2 | O1 | 48.2° | 52.0° |
| C3 | N1 | C4 | H7 | 53.1° | 170.6° |
| N1 | C3 | C2 | H4 | 167.8° | 67.7° |
| N1 | C3 | H6 | H5 | 119.3° | 120.3° |
| N1 | C4 | C5 | C6 | 124.6° | 119.0° |
| N1 | C4 | C5 | H7 | 117.9° | 120.5° |
| N1 | C4 | C6 | H7 | 113.5° | 119.8° |
| N1 | C4 | C6 | O1 | 61.3° | 52.3° |
| C4 | N1 | C7 | O2 | 20.3° | 7.2° |
| C4 | N1 | C7 | C8 | 157.9° | 172.8° |
| N1 | C4 | C5 | H8 | 180.0° | 60.0° |
| N1 | C4 | C5 | H10 | 60.0° | 180.0° |
| N1 | C4 | C5 | H9 | 60.0° | 60.0° |
| N1 | C4 | C6 | H12 | 58.7° | 172.2° |
| N1 | C4 | C6 | H11 | 178.7° | 67.6° |
| C4 | N1 | C3 | H6 | 174.5° | 170.4° |
| C4 | N1 | C3 | H5 | 66.0° | 69.0° |
| C5 | C4 | C6 | H7 | 117.5° | 120.5° |
| C5 | C4 | C6 | O1 | 169.7° | 67.5° |
| C5 | C4 | N1 | C7 | 7.3° | 110.8° |
| C4 | C5 | H8 | H10 | 120.0° | 120.0° |
| C4 | C5 | H8 | H9 | 120.0° | 120.0° |
| C4 | C5 | H10 | H9 | 120.0° | 120.0° |
| C5 | C4 | C6 | H12 | 70.3° | 52.5° |
| C5 | C4 | C6 | H11 | 49.8° | 172.7° |
| C4 | C6 | O1 | H12 | 120.0° | 120.0° |
| C4 | C6 | O1 | H11 | 120.0° | 119.9° |
| C6 | C4 | N1 | C7 | 121.8° | 129.5° |
| C4 | C6 | O1 | C2 | 60.1° | 62.1° |
| C6 | C4 | C5 | H8 | 55.4° | 179.0° |
| C6 | C4 | C5 | H10 | 64.6° | 61.0° |
| C6 | C4 | C5 | H9 | 175.4° | 58.9° |
| C4 | C6 | H12 | H11 | 120.0° | 120.2° |
| O1 | C6 | C4 | H7 | 52.2° | 172.0° |
| O1 | C6 | H12 | H11 | 120.0° | 120.1° |
| C6 | O1 | C2 | H4 | 171.8° | 57.8° |
| N1 | C7 | O2 | C8 | 178.2° | 180.0° |
| N1 | C7 | C8 | C9 | 148.7° | 172.6° |
| N1 | C7 | C8 | N3 | 31.7° | 7.5° |
| C7 | N1 | C4 | H7 | 125.0° | 9.7° |
| C7 | N1 | C3 | H6 | 7.4° | 9.8° |
| C7 | N1 | C3 | H5 | 112.1° | 110.7° |
| O2 | C7 | C8 | C9 | 33.1° | 7.5° |
| O2 | C7 | C8 | N3 | 146.5° | 172.4° |
| C7 | C8 | C9 | N3 | 179.6° | 179.9° |
| C7 | C8 | C9 | N2 | 171.4° | 179.9° |
| C7 | C8 | N3 | S1 | 168.9° | 180.0° |
| C7 | C8 | C9 | H13 | 8.6° | 0.0° |
| C8 | C9 | N2 | H13 | 180.0° | 180.0° |
| C8 | C9 | N2 | S1 | 1.6° | 0.0° |
| C9 | C8 | N3 | S1 | 10.7° | 0.0° |
| C9 | N2 | S1 | N3 | 3.9° | 0.0° |
| N2 | C9 | C8 | N3 | 8.2° | 0.0° |
| N2 | S1 | N3 | C8 | 8.2° | 0.0° |
| S1 | N2 | C9 | H13 | 178.4° | 180.0° |
| C2 | O1 | C6 | H12 | 59.9° | 177.9° |
| C2 | O1 | C6 | H11 | 180.0° | 57.7° |
| O1 | C2 | C1 | H1 | 56.3° | 60.2° |
| O1 | C2 | C1 | H2 | 176.4° | 59.8° |
| O1 | C2 | C1 | H3 | 63.7° | 179.9° |
| O1 | C2 | C3 | H6 | 168.4° | 172.0° |
| O1 | C2 | C3 | H5 | 72.1° | 67.4° |
| N3 | C8 | C9 | H13 | 171.8° | 180.0° |
| H7 | C4 | C5 | H8 | 62.1° | 60.5° |
| H7 | C4 | C5 | H10 | 177.9° | 59.5° |
| H7 | C4 | C5 | H9 | 57.9° | 179.4° |
| H7 | C4 | C6 | H12 | 172.2° | 68.0° |
| H7 | C4 | C6 | H11 | 67.7° | 52.2° |
| H8 | C5 | H10 | H9 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 61.0° | 179.9° |
| H2 | C1 | C2 | H4 | 59.1° | 59.9° |
| H3 | C1 | C2 | H4 | 179.0° | 60.1° |
| H4 | C2 | C3 | H6 | 71.9° | 52.4° |
| H4 | C2 | C3 | H5 | 47.6° | 173.0° |
