A1BFP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C6 | sing | 1.39Å | 1.35Å | |
| C6 | N3 | doub | 1.30Å | 1.32Å | Aromatic |
| N3 | C7 | sing | 1.32Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C4 | C9 | sing | 1.53Å | 1.52Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C6 | S1 | sing | 1.71Å | 1.74Å | Aromatic |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 110.8° | 111.0° |
| C1 | N1 | C9 | 111.4° | 111.1° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C2 | C3 | 111.6° | 109.2° |
| C2 | N1 | C9 | 111.4° | 110.7° |
| N1 | C2 | H5 | 108.9° | 109.5° |
| N1 | C2 | H4 | 108.9° | 109.5° |
| C2 | C3 | O1 | 112.1° | 109.3° |
| C3 | C2 | H5 | 109.0° | 109.5° |
| C3 | C2 | H4 | 108.9° | 109.5° |
| C2 | C3 | H7 | 108.8° | 109.5° |
| C2 | C3 | H6 | 108.8° | 109.5° |
| C3 | O1 | C4 | 114.6° | 113.7° |
| O1 | C3 | H7 | 108.8° | 109.5° |
| O1 | C3 | H6 | 108.8° | 109.5° |
| O1 | C4 | C5 | 109.1° | 109.5° |
| O1 | C4 | C9 | 111.0° | 109.2° |
| O1 | C4 | H8 | 109.4° | 109.5° |
| C4 | C5 | N2 | 113.9° | 109.5° |
| C5 | C4 | C9 | 110.8° | 109.5° |
| C5 | C4 | H8 | 108.2° | 109.5° |
| C4 | C5 | H9 | 108.4° | 109.5° |
| C4 | C5 | H10 | 108.3° | 109.5° |
| C5 | N2 | C6 | 124.2° | 120.0° |
| N2 | C5 | H9 | 108.3° | 109.5° |
| N2 | C5 | H10 | 108.4° | 109.5° |
| C5 | N2 | H11 | 105.7° | 120.0° |
| N2 | C6 | N3 | 124.6° | 125.0° |
| N2 | C6 | S1 | 121.0° | 125.0° |
| C6 | N2 | H11 | 105.7° | 120.0° |
| C6 | N3 | C7 | 109.5° | 116.9° |
| N3 | C6 | S1 | 114.4° | 110.1° |
| N3 | C7 | C8 | 115.3° | 114.6° |
| N3 | C7 | H12 | 122.4° | 122.7° |
| C7 | C8 | S1 | 110.3° | 108.1° |
| C8 | C7 | H12 | 122.4° | 122.7° |
| C7 | C8 | H13 | 124.9° | 126.0° |
| C8 | S1 | C6 | 88.3° | 90.4° |
| S1 | C8 | H13 | 124.8° | 126.0° |
| C4 | C9 | N1 | 109.4° | 109.3° |
| C9 | C4 | H8 | 108.2° | 109.5° |
| C4 | C9 | H14 | 109.5° | 109.5° |
| C4 | C9 | H15 | 109.5° | 109.5° |
| N1 | C9 | H14 | 109.5° | 109.5° |
| N1 | C9 | H15 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C2 | H4 | 109.5° | 109.6° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C9 | 124.6° | 123.8° |
| C1 | N1 | C2 | C3 | 124.1° | 177.6° |
| C1 | N1 | C9 | C4 | 177.8° | 177.6° |
| N1 | C1 | H1 | H2 | 120.0° | 120.1° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H5 | 115.6° | 57.7° |
| C1 | N1 | C2 | H4 | 3.7° | 62.5° |
| C1 | N1 | C9 | H14 | 62.2° | 62.4° |
| C1 | N1 | C9 | H15 | 57.8° | 57.6° |
| N1 | C2 | C3 | H5 | 120.3° | 119.9° |
| N1 | C2 | C3 | H4 | 120.3° | 119.9° |
| N1 | C2 | C3 | O1 | 53.1° | 56.9° |
| C2 | N1 | C9 | C4 | 53.5° | 58.6° |
| C2 | N1 | C1 | H1 | 180.0° | 56.0° |
| C2 | N1 | C1 | H2 | 60.0° | 176.1° |
| C2 | N1 | C1 | H3 | 60.0° | 64.0° |
| N1 | C2 | H5 | H4 | 119.0° | 120.1° |
| N1 | C2 | C3 | H7 | 173.5° | 63.1° |
| N1 | C2 | C3 | H6 | 67.3° | 176.8° |
| C2 | N1 | C9 | H14 | 173.5° | 61.4° |
| C2 | N1 | C9 | H15 | 66.5° | 178.6° |
| C2 | C3 | O1 | H7 | 120.4° | 119.9° |
| C2 | C3 | O1 | H6 | 120.4° | 119.9° |
| C2 | C3 | O1 | C4 | 48.5° | 58.7° |
| C3 | C2 | N1 | C9 | 0.5° | 58.6° |
| C3 | C2 | H5 | H4 | 119.1° | 120.2° |
| C2 | C3 | H7 | H6 | 118.8° | 120.1° |
| C3 | O1 | C4 | C5 | 129.4° | 178.6° |
| C3 | O1 | C4 | C9 | 6.9° | 58.7° |
| C3 | O1 | C4 | H8 | 112.4° | 61.3° |
| O1 | C3 | C2 | H5 | 67.2° | 176.8° |
| O1 | C3 | C2 | H4 | 173.4° | 63.1° |
| O1 | C3 | H7 | H6 | 118.8° | 120.1° |
| O1 | C4 | C5 | C9 | 122.5° | 119.7° |
| O1 | C4 | C5 | H8 | 119.0° | 120.1° |
| O1 | C4 | C5 | N2 | 8.0° | 60.2° |
| O1 | C4 | C9 | H8 | 120.1° | 120.0° |
| O1 | C4 | C9 | N1 | 59.5° | 56.9° |
| O1 | C4 | C5 | H9 | 112.6° | 59.8° |
| O1 | C4 | C5 | H10 | 128.7° | 179.7° |
| C4 | O1 | C3 | H7 | 168.9° | 61.2° |
| C4 | O1 | C3 | H6 | 71.9° | 178.6° |
| O1 | C4 | C9 | H14 | 179.5° | 63.1° |
| O1 | C4 | C9 | H15 | 60.5° | 176.8° |
| C4 | C5 | N2 | H9 | 120.7° | 120.0° |
| C4 | C5 | N2 | H10 | 120.7° | 120.1° |
| C4 | C5 | N2 | C6 | 123.3° | 180.0° |
| C5 | C4 | C9 | H8 | 118.5° | 120.1° |
| C5 | C4 | C9 | N1 | 179.1° | 176.8° |
| C4 | C5 | H9 | H10 | 118.0° | 120.0° |
| C5 | C4 | C9 | H14 | 59.1° | 56.8° |
| C5 | C4 | C9 | H15 | 60.9° | 63.3° |
| C4 | C5 | N2 | H11 | 114.7° | 0.0° |
| C5 | N2 | C6 | H11 | 122.0° | 180.0° |
| C5 | N2 | C6 | N3 | 7.0° | 180.0° |
| N2 | C5 | C4 | C9 | 130.5° | 180.0° |
| C5 | N2 | C6 | S1 | 174.0° | 0.0° |
| N2 | C5 | C4 | H8 | 111.0° | 59.9° |
| N2 | C5 | H9 | H10 | 118.0° | 119.9° |
| N2 | C6 | N3 | S1 | 179.0° | 179.9° |
| N2 | C6 | N3 | C7 | 172.0° | 180.0° |
| N2 | C6 | S1 | C8 | 179.7° | 180.0° |
| C6 | N2 | C5 | H9 | 2.6° | 60.0° |
| C6 | N2 | C5 | H10 | 116.1° | 59.9° |
| C6 | N3 | C7 | C8 | 15.0° | 0.0° |
| N3 | C6 | S1 | C8 | 1.2° | 0.1° |
| C6 | N3 | C7 | H12 | 164.9° | 179.9° |
| N3 | C6 | N2 | H11 | 115.0° | 0.1° |
| N3 | C7 | C8 | H12 | 180.0° | 180.0° |
| N3 | C7 | C8 | S1 | 16.0° | 0.0° |
| C7 | N3 | C6 | S1 | 7.1° | 0.1° |
| N3 | C7 | C8 | H13 | 164.0° | 180.0° |
| C7 | C8 | S1 | H13 | 180.0° | 179.9° |
| C7 | C8 | S1 | C6 | 9.5° | 0.1° |
| S1 | C8 | C7 | H12 | 163.9° | 180.0° |
| C4 | C9 | N1 | H14 | 120.0° | 120.0° |
| C4 | C9 | N1 | H15 | 120.0° | 120.0° |
| C9 | C4 | C5 | H9 | 9.9° | 60.0° |
| C9 | C4 | C5 | H10 | 108.8° | 60.0° |
| C4 | C9 | H14 | H15 | 120.0° | 120.1° |
| N1 | C9 | C4 | H8 | 60.6° | 63.1° |
| C9 | N1 | C1 | H1 | 55.4° | 179.6° |
| C9 | N1 | C1 | H2 | 64.6° | 60.3° |
| C9 | N1 | C1 | H3 | 175.4° | 59.7° |
| C9 | N1 | C2 | H5 | 119.8° | 178.5° |
| C9 | N1 | C2 | H4 | 120.8° | 61.3° |
| N1 | C9 | H14 | H15 | 120.0° | 120.1° |
| C6 | S1 | C8 | H13 | 170.5° | 180.0° |
| S1 | C6 | N2 | H11 | 64.0° | 180.0° |
| H8 | C4 | C5 | H9 | 128.4° | 179.9° |
| H8 | C4 | C5 | H10 | 9.7° | 60.1° |
| H8 | C4 | C9 | H14 | 59.4° | 176.9° |
| H8 | C4 | C9 | H15 | 179.4° | 56.9° |
| H9 | C5 | N2 | H11 | 124.6° | 120.0° |
| H10 | C5 | N2 | H11 | 6.0° | 120.0° |
| H12 | C7 | C8 | H13 | 16.0° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C2 | C3 | H7 | 53.2° | 56.8° |
| H5 | C2 | C3 | H6 | 172.4° | 63.3° |
| H4 | C2 | C3 | H7 | 66.1° | 177.0° |
| H4 | C2 | C3 | H6 | 53.0° | 56.9° |
