A1BFA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| N2 | C7 | sing | 1.35Å | 1.34Å | |
| C7 | O2 | doub | 1.22Å | 1.22Å | |
| C7 | N3 | sing | 1.35Å | 1.33Å | |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 120.5° | 120.0° |
| C1 | C2 | N1 | 118.7° | 120.0° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| O1 | C2 | N1 | 120.8° | 120.0° |
| C2 | N1 | C3 | 126.1° | 120.6° |
| C2 | N1 | C6 | 122.2° | 120.6° |
| N1 | C3 | C4 | 110.3° | 108.7° |
| C3 | N1 | C6 | 111.7° | 118.8° |
| N1 | C3 | H4 | 109.3° | 109.5° |
| N1 | C3 | H5 | 109.3° | 109.6° |
| C3 | C4 | N2 | 110.6° | 108.6° |
| C3 | C4 | H6 | 109.2° | 109.6° |
| C3 | C4 | H7 | 109.2° | 109.7° |
| C4 | C3 | H4 | 109.3° | 109.6° |
| C4 | C3 | H5 | 109.3° | 109.6° |
| C4 | N2 | C5 | 112.9° | 118.8° |
| C4 | N2 | C7 | 124.6° | 120.6° |
| N2 | C4 | H6 | 109.2° | 109.7° |
| N2 | C4 | H7 | 109.2° | 109.6° |
| N2 | C5 | C6 | 110.0° | 108.7° |
| C5 | N2 | C7 | 122.4° | 120.6° |
| N2 | C5 | H8 | 109.3° | 109.6° |
| N2 | C5 | H9 | 109.3° | 109.8° |
| C5 | C6 | N1 | 109.6° | 108.6° |
| C6 | C5 | H8 | 109.3° | 109.6° |
| C6 | C5 | H9 | 109.3° | 109.6° |
| C5 | C6 | H10 | 109.4° | 109.6° |
| C5 | C6 | H11 | 109.4° | 109.6° |
| N2 | C7 | O2 | 120.8° | 120.0° |
| N2 | C7 | N3 | 117.8° | 120.0° |
| O2 | C7 | N3 | 121.4° | 120.0° |
| C7 | N3 | H13 | 120.0° | 120.0° |
| C7 | N3 | H12 | 120.0° | 120.0° |
| N1 | C6 | H10 | 109.4° | 109.6° |
| N1 | C6 | H11 | 109.4° | 109.6° |
| H13 | N3 | H12 | 120.1° | 120.1° |
| H6 | C4 | H7 | 109.5° | 109.6° |
| H8 | C5 | H9 | 109.5° | 109.6° |
| H10 | C6 | H11 | 109.5° | 109.8° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | N1 | 178.7° | 180.0° |
| C1 | C2 | N1 | C3 | 14.8° | 4.1° |
| C1 | C2 | N1 | C6 | 162.1° | 175.6° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C2 | N1 | C3 | 166.5° | 175.9° |
| O1 | C2 | N1 | C6 | 16.6° | 4.4° |
| O1 | C2 | C1 | H3 | 0.0° | 95.6° |
| O1 | C2 | C1 | H1 | 120.0° | 144.4° |
| O1 | C2 | C1 | H2 | 120.0° | 24.4° |
| C2 | N1 | C3 | C6 | 177.2° | 179.7° |
| C2 | N1 | C3 | C4 | 119.8° | 124.5° |
| C2 | N1 | C6 | C5 | 118.5° | 124.5° |
| C2 | N1 | C6 | H10 | 1.6° | 4.8° |
| C2 | N1 | C6 | H11 | 121.5° | 115.8° |
| N1 | C2 | C1 | H3 | 178.7° | 84.4° |
| N1 | C2 | C1 | H1 | 61.2° | 35.6° |
| N1 | C2 | C1 | H2 | 58.7° | 155.6° |
| C2 | N1 | C3 | H4 | 0.3° | 115.8° |
| C2 | N1 | C3 | H5 | 120.1° | 4.7° |
| N1 | C3 | C4 | H4 | 120.1° | 119.7° |
| N1 | C3 | C4 | H5 | 120.1° | 119.8° |
| N1 | C3 | C4 | N2 | 54.0° | 49.4° |
| C3 | N1 | C6 | C5 | 58.8° | 55.2° |
| N1 | C3 | C4 | H6 | 66.2° | 169.2° |
| N1 | C3 | C4 | H7 | 174.2° | 70.5° |
| C3 | N1 | C6 | H10 | 178.9° | 174.9° |
| C3 | N1 | C6 | H11 | 61.2° | 64.6° |
| N1 | C3 | H4 | H5 | 119.6° | 120.4° |
| C3 | C4 | N2 | H6 | 120.2° | 119.7° |
| C3 | C4 | N2 | H7 | 120.2° | 119.9° |
| C3 | C4 | N2 | C5 | 54.7° | 55.2° |
| C3 | C4 | N2 | C7 | 128.5° | 124.8° |
| C4 | C3 | N1 | C6 | 57.4° | 55.2° |
| C3 | C4 | H6 | H7 | 119.5° | 120.4° |
| C4 | C3 | H4 | H5 | 119.6° | 120.4° |
| C4 | N2 | C5 | C7 | 176.8° | 179.9° |
| C4 | N2 | C5 | C6 | 56.3° | 55.2° |
| C4 | N2 | C7 | O2 | 12.1° | 4.8° |
| C4 | N2 | C7 | N3 | 168.1° | 175.2° |
| N2 | C4 | H6 | H7 | 119.5° | 120.4° |
| C4 | N2 | C5 | H8 | 63.8° | 64.5° |
| C4 | N2 | C5 | H9 | 176.3° | 175.1° |
| N2 | C4 | C3 | H4 | 174.2° | 70.3° |
| N2 | C4 | C3 | H5 | 66.1° | 169.2° |
| N2 | C5 | C6 | H8 | 120.1° | 119.8° |
| N2 | C5 | C6 | H9 | 120.1° | 119.9° |
| C5 | N2 | C7 | O2 | 164.4° | 175.2° |
| C5 | N2 | C7 | N3 | 15.5° | 4.8° |
| N2 | C5 | C6 | N1 | 57.1° | 49.4° |
| C5 | N2 | C4 | H6 | 65.5° | 174.9° |
| C5 | N2 | C4 | H7 | 174.9° | 64.7° |
| N2 | C5 | H8 | H9 | 119.8° | 120.5° |
| N2 | C5 | C6 | H10 | 177.1° | 169.1° |
| N2 | C5 | C6 | H11 | 62.9° | 70.3° |
| C6 | C5 | N2 | C7 | 126.9° | 124.7° |
| C5 | C6 | N1 | H10 | 120.0° | 119.7° |
| C5 | C6 | N1 | H11 | 120.0° | 119.8° |
| C6 | C5 | H8 | H9 | 119.7° | 120.3° |
| C5 | C6 | H10 | H11 | 119.9° | 120.5° |
| N2 | C7 | O2 | N3 | 179.8° | 180.0° |
| N2 | C7 | N3 | H13 | 179.8° | 174.7° |
| N2 | C7 | N3 | H12 | 0.2° | 5.3° |
| C7 | N2 | C4 | H6 | 111.3° | 5.0° |
| C7 | N2 | C4 | H7 | 8.4° | 115.4° |
| C7 | N2 | C5 | H8 | 113.0° | 115.5° |
| C7 | N2 | C5 | H9 | 6.8° | 4.9° |
| O2 | C7 | N3 | H13 | 0.0° | 5.4° |
| O2 | C7 | N3 | H12 | 180.0° | 174.7° |
| C7 | N3 | H13 | H12 | 180.0° | 180.0° |
| N1 | C6 | C5 | H8 | 63.0° | 70.3° |
| N1 | C6 | C5 | H9 | 177.2° | 169.4° |
| N1 | C6 | H10 | H11 | 119.9° | 120.4° |
| C6 | N1 | C3 | H4 | 177.5° | 64.5° |
| C6 | N1 | C3 | H5 | 62.8° | 175.0° |
| H6 | C4 | C3 | H4 | 54.0° | 49.5° |
| H6 | C4 | C3 | H5 | 173.7° | 71.0° |
| H7 | C4 | C3 | H4 | 65.7° | 169.9° |
| H7 | C4 | C3 | H5 | 54.0° | 49.3° |
| H8 | C5 | C6 | H10 | 57.1° | 49.3° |
| H8 | C5 | C6 | H11 | 177.0° | 169.9° |
| H9 | C5 | C6 | H10 | 62.8° | 71.0° |
| H9 | C5 | C6 | H11 | 57.2° | 49.6° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
