BFR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C6 | sing | 1.37Å | 1.34Å | |
| C6 | N4 | sing | 1.37Å | 1.36Å | |
| C6 | N3 | doub | 1.32Å | 1.32Å | |
| N3 | C5 | sing | 1.35Å | 1.34Å | |
| C5 | N1 | sing | 1.38Å | 1.35Å | |
| C5 | N2 | doub | 1.31Å | 1.34Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | HC22 | sing | 1.09Å | 1.10Å | |
| C3 | HC33 | sing | 1.09Å | 1.10Å | |
| C3 | HC32 | sing | 1.09Å | 1.10Å | |
| C4 | HC43 | sing | 1.09Å | 1.10Å | |
| C4 | HC42 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å | |
| N4 | HN42 | sing | 0.97Å | 1.00Å | |
| N4 | HN43 | sing | 0.97Å | 1.00Å | |
| N5 | HN52 | sing | 0.97Å | 1.00Å | |
| N5 | HN53 | sing | 0.97Å | 1.00Å | |
| C2 | C1 | sing | 1.53Å | 14.06Å | |
| C1 | HC11 | sing | 1.09Å | 0.00Å | |
| C2 | HC23 | sing | 1.09Å | 1.10Å | |
| C1 | HC13 | sing | 1.09Å | 0.00Å | |
| C1 | HC12 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C6 | N4 | 116.5° | 120.0° |
| N5 | C6 | N3 | 117.9° | 120.0° |
| C6 | N5 | HN52 | 120.0° | 120.0° |
| C6 | N5 | HN53 | 120.0° | 120.0° |
| N4 | C6 | N3 | 125.5° | 120.0° |
| C6 | N4 | HN42 | 120.0° | 120.0° |
| C6 | N4 | HN43 | 120.0° | 120.0° |
| C6 | N3 | C5 | 124.5° | 120.1° |
| N3 | C5 | N1 | 124.7° | 120.0° |
| N3 | C5 | N2 | 116.2° | 120.0° |
| N1 | C5 | N2 | 119.2° | 120.1° |
| C5 | N1 | C4 | 127.3° | 119.9° |
| C5 | N1 | HN1 | 116.4° | 120.1° |
| C5 | N2 | HN22 | 112.0° | 120.0° |
| N1 | C4 | C3 | 107.4° | 109.5° |
| N1 | C4 | HC43 | 110.0° | 109.5° |
| N1 | C4 | HC42 | 110.0° | 109.5° |
| C4 | N1 | HN1 | 116.3° | 120.0° |
| C4 | C3 | C2 | 114.5° | 109.5° |
| C4 | C3 | HC33 | 108.2° | 109.5° |
| C4 | C3 | HC32 | 108.2° | 109.5° |
| C3 | C4 | HC43 | 110.0° | 109.5° |
| C3 | C4 | HC42 | 110.0° | 109.4° |
| C3 | C2 | HC22 | 110.0° | 109.4° |
| C2 | C3 | HC33 | 108.2° | 109.5° |
| C2 | C3 | HC32 | 108.2° | 109.5° |
| C3 | C2 | C1 | 107.2° | 109.5° |
| C3 | C2 | HC23 | 110.0° | 109.4° |
| HC22 | C2 | C1 | 110.0° | 109.5° |
| HC22 | C2 | HC23 | 109.5° | 109.5° |
| HC33 | C3 | HC32 | 109.5° | 109.4° |
| HC43 | C4 | HC42 | 109.4° | 109.5° |
| HN42 | N4 | HN43 | 120.0° | 120.0° |
| HN52 | N5 | HN53 | 120.0° | 120.0° |
| C2 | C1 | HC11 | 90.0° | 109.4° |
| C1 | C2 | HC23 | 110.0° | 109.5° |
| C2 | C1 | HC13 | 90.0° | 109.5° |
| C2 | C1 | HC12 | 90.0° | 109.4° |
| HC11 | C1 | HC13 | 90.0° | 109.5° |
| HC11 | C1 | HC12 | 90.0° | 109.5° |
| HC13 | C1 | HC12 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C6 | N4 | N3 | 179.9° | 180.0° |
| N5 | C6 | N3 | C5 | 155.5° | 173.8° |
| N5 | C6 | N4 | HN42 | 179.9° | 174.5° |
| N5 | C6 | N4 | HN43 | 0.1° | 5.4° |
| C6 | N5 | HN52 | HN53 | 180.0° | 180.0° |
| N4 | C6 | N3 | C5 | 24.6° | 6.1° |
| C6 | N4 | HN42 | HN43 | 180.0° | 179.9° |
| N4 | C6 | N5 | HN52 | 179.8° | 0.0° |
| N4 | C6 | N5 | HN53 | 0.1° | 179.9° |
| C6 | N3 | C5 | N1 | 16.9° | 123.5° |
| C6 | N3 | C5 | N2 | 164.4° | 56.5° |
| N3 | C6 | N4 | HN42 | 0.0° | 5.5° |
| N3 | C6 | N4 | HN43 | 180.0° | 174.6° |
| N3 | C6 | N5 | HN52 | 0.0° | 180.0° |
| N3 | C6 | N5 | HN53 | 180.0° | 0.0° |
| N3 | C5 | N1 | N2 | 178.7° | 180.0° |
| N3 | C5 | N1 | C4 | 176.5° | 180.0° |
| N3 | C5 | N1 | HN1 | 3.5° | 0.0° |
| N3 | C5 | N2 | HN22 | 178.8° | 180.0° |
| C5 | N1 | C4 | HN1 | 180.0° | 180.0° |
| C5 | N1 | C4 | C3 | 171.6° | 180.0° |
| C5 | N1 | C4 | HC43 | 52.0° | 60.0° |
| C5 | N1 | C4 | HC42 | 68.7° | 60.1° |
| N1 | C5 | N2 | HN22 | 0.0° | 0.0° |
| N2 | C5 | N1 | C4 | 2.3° | 0.0° |
| N2 | C5 | N1 | HN1 | 177.7° | 180.0° |
| N1 | C4 | C3 | HC43 | 119.7° | 120.1° |
| N1 | C4 | C3 | HC42 | 119.7° | 120.0° |
| N1 | C4 | C3 | C2 | 152.8° | 180.0° |
| N1 | C4 | C3 | HC33 | 86.5° | 59.9° |
| N1 | C4 | C3 | HC32 | 32.0° | 60.0° |
| N1 | C4 | HC43 | HC42 | 120.9° | 120.1° |
| C4 | C3 | C2 | HC33 | 120.8° | 120.1° |
| C4 | C3 | C2 | HC32 | 120.7° | 120.0° |
| C4 | C3 | C2 | HC22 | 52.9° | 60.0° |
| C4 | C3 | HC33 | HC32 | 117.7° | 120.0° |
| C3 | C4 | HC43 | HC42 | 120.9° | 119.9° |
| C3 | C4 | N1 | HN1 | 8.4° | 0.0° |
| C4 | C3 | C2 | C1 | 172.5° | 180.0° |
| C4 | C3 | C2 | HC23 | 67.8° | 60.0° |
| C3 | C2 | HC22 | C1 | 117.9° | 120.0° |
| C3 | C2 | HC22 | HC23 | 121.0° | 120.0° |
| C2 | C3 | HC33 | HC32 | 117.7° | 119.9° |
| C2 | C3 | C4 | HC43 | 33.1° | 60.0° |
| C2 | C3 | C4 | HC42 | 87.5° | 60.0° |
| C3 | C2 | C1 | HC23 | 119.6° | 120.0° |
| C3 | C2 | C1 | HC11 | 90.0° | 60.0° |
| C3 | C2 | C1 | HC13 | 90.0° | 180.0° |
| C3 | C2 | C1 | HC12 | 90.0° | 60.0° |
| HC22 | C2 | C3 | HC33 | 173.6° | 179.9° |
| HC22 | C2 | C3 | HC32 | 67.8° | 60.0° |
| HC22 | C2 | C1 | HC23 | 120.7° | 120.1° |
| HC22 | C2 | C1 | HC11 | 90.0° | 180.0° |
| HC22 | C2 | C1 | HC13 | 90.0° | 60.1° |
| HC22 | C2 | C1 | HC12 | 90.0° | 60.0° |
| HC33 | C3 | C4 | HC43 | 153.8° | 180.0° |
| HC33 | C3 | C4 | HC42 | 33.2° | 60.0° |
| HC33 | C3 | C2 | C1 | 66.7° | 60.0° |
| HC33 | C3 | C2 | HC23 | 52.9° | 60.1° |
| HC32 | C3 | C4 | HC43 | 87.7° | 60.0° |
| HC32 | C3 | C4 | HC42 | 151.7° | 180.0° |
| HC32 | C3 | C2 | C1 | 51.8° | 60.0° |
| HC32 | C3 | C2 | HC23 | 171.4° | 180.0° |
| HC43 | C4 | N1 | HN1 | 128.0° | 120.0° |
| HC42 | C4 | N1 | HN1 | 111.3° | 119.9° |
| C2 | C1 | HC11 | HC13 | 90.0° | 119.9° |
| C2 | C1 | HC11 | HC12 | 90.0° | 120.0° |
| C2 | C1 | HC13 | HC12 | 90.0° | 120.0° |
| HC11 | C1 | C2 | HC23 | 90.0° | 60.0° |
| HC11 | C1 | HC13 | HC12 | 90.0° | 120.1° |
| HC23 | C2 | C1 | HC13 | 90.0° | 60.0° |
| HC23 | C2 | C1 | HC12 | 90.0° | 180.0° |
