BPF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | CA | sing | 1.47Å | 1.41Å | |
| C2 | C3 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.42Å | |
| C5 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | CA | sing | 1.35Å | 1.42Å | Aromatic |
| O1 | CA' | sing | 1.35Å | 1.42Å | Aromatic |
| CA | CB | doub | 1.36Å | 1.42Å | Aromatic |
| CB | CB' | sing | 1.40Å | 1.42Å | Aromatic |
| CB | HB | sing | 1.08Å | 1.08Å | |
| CB' | CA' | doub | 1.36Å | 1.42Å | Aromatic |
| CB' | HB' | sing | 1.08Å | 1.08Å | |
| CA' | C1' | sing | 1.47Å | 1.41Å | |
| C7 | N1 | sing | 1.38Å | 1.35Å | |
| C7 | N2 | doub | 1.30Å | 1.35Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | C8 | sing | 1.47Å | 1.31Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C1' | C2' | doub | 1.40Å | 1.39Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 1.39Å | Aromatic |
| C2' | C3' | sing | 1.37Å | 1.39Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.08Å | |
| C3' | C4' | doub | 1.40Å | 1.39Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.08Å | |
| C4' | C5' | sing | 1.40Å | 1.39Å | Aromatic |
| C4' | C7' | sing | 1.48Å | 1.41Å | |
| C5' | C6' | doub | 1.37Å | 1.39Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.08Å | |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C7' | N1' | sing | 1.38Å | 1.35Å | |
| C7' | N2' | doub | 1.30Å | 1.35Å | |
| N1' | HN11 | sing | 0.97Å | 1.00Å | |
| N1' | HN12 | sing | 0.97Å | 1.00Å | |
| N2' | C8' | sing | 1.47Å | 1.31Å | |
| C8' | C9' | sing | 1.53Å | 1.54Å | |
| C8' | H8'1 | sing | 1.09Å | 1.10Å | |
| C8' | H8'2 | sing | 1.09Å | 1.10Å | |
| C9' | H9'1 | sing | 1.09Å | 1.10Å | |
| C9' | H9'2 | sing | 1.09Å | 1.10Å | |
| C9' | H9'3 | sing | 1.09Å | 1.10Å | |
| N1 | H23 | sing | 0.97Å | 1.00Å | |
| N2 | H24 | sing | 0.97Å | 1.00Å | |
| C8 | H25 | sing | 1.09Å | 1.10Å | |
| N2' | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 119.9° |
| C2 | C1 | CA | 123.4° | 120.1° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C6 | C1 | CA | 116.6° | 120.0° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C1 | CA | O1 | 122.8° | 125.8° |
| C1 | CA | CB | 129.1° | 125.8° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | C7 | 125.3° | 120.0° |
| C5 | C4 | C7 | 114.7° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C4 | C7 | N1 | 120.4° | 120.0° |
| C4 | C7 | N2 | 121.7° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| CA | O1 | CA' | 108.0° | 109.3° |
| O1 | CA | CB | 108.1° | 108.4° |
| O1 | CA' | CB' | 108.0° | 108.4° |
| O1 | CA' | C1' | 122.7° | 125.8° |
| CA | CB | CB' | 108.0° | 107.0° |
| CA | CB | HB | 126.0° | 126.5° |
| CB' | CB | HB | 126.0° | 126.5° |
| CB | CB' | CA' | 108.0° | 107.0° |
| CB | CB' | HB' | 126.0° | 126.5° |
| CA' | CB' | HB' | 126.0° | 126.5° |
| CB' | CA' | C1' | 129.3° | 125.9° |
| CA' | C1' | C2' | 127.0° | 120.1° |
| CA' | C1' | C6' | 113.0° | 120.0° |
| N1 | C7 | N2 | 117.8° | 120.0° |
| C7 | N1 | HN1 | 120.0° | 120.0° |
| C7 | N1 | H23 | 120.0° | 120.0° |
| C7 | N2 | C8 | 129.0° | 120.0° |
| C7 | N2 | H24 | 115.5° | 120.0° |
| HN1 | N1 | H23 | 120.0° | 120.0° |
| N2 | C8 | C9 | 114.2° | 109.5° |
| N2 | C8 | H8 | 108.3° | 109.5° |
| C8 | N2 | H24 | 115.5° | 120.0° |
| N2 | C8 | H25 | 108.3° | 109.5° |
| C9 | C8 | H8 | 108.3° | 109.5° |
| C8 | C9 | H91 | 109.5° | 109.4° |
| C8 | C9 | H92 | 109.4° | 109.5° |
| C8 | C9 | H93 | 109.5° | 109.5° |
| C9 | C8 | H25 | 108.3° | 109.4° |
| H8 | C8 | H25 | 109.5° | 109.4° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| H91 | C9 | H93 | 109.5° | 109.5° |
| H92 | C9 | H93 | 109.5° | 109.6° |
| C2' | C1' | C6' | 120.0° | 120.0° |
| C1' | C2' | C3' | 120.0° | 120.0° |
| C1' | C2' | H2' | 120.0° | 120.0° |
| C1' | C6' | C5' | 120.0° | 120.0° |
| C1' | C6' | H6' | 120.0° | 120.0° |
| C3' | C2' | H2' | 120.0° | 120.0° |
| C2' | C3' | C4' | 120.0° | 120.0° |
| C2' | C3' | H3' | 120.0° | 120.0° |
| C4' | C3' | H3' | 120.0° | 120.0° |
| C3' | C4' | C5' | 120.0° | 120.1° |
| C3' | C4' | C7' | 125.4° | 119.9° |
| C5' | C4' | C7' | 114.6° | 120.0° |
| C4' | C5' | C6' | 120.0° | 120.0° |
| C4' | C5' | H5' | 120.0° | 120.0° |
| C4' | C7' | N1' | 119.7° | 120.0° |
| C4' | C7' | N2' | 122.5° | 120.0° |
| C6' | C5' | H5' | 120.0° | 120.0° |
| C5' | C6' | H6' | 120.0° | 120.0° |
| N1' | C7' | N2' | 117.7° | 120.0° |
| C7' | N1' | HN11 | 120.0° | 120.0° |
| C7' | N1' | HN12 | 120.0° | 120.0° |
| C7' | N2' | C8' | 128.3° | 120.0° |
| C7' | N2' | H26 | 115.8° | 120.0° |
| HN11 | N1' | HN12 | 120.0° | 120.0° |
| N2' | C8' | C9' | 113.4° | 109.4° |
| N2' | C8' | H8'1 | 108.5° | 109.5° |
| N2' | C8' | H8'2 | 108.5° | 109.4° |
| C8' | N2' | H26 | 115.9° | 120.0° |
| C9' | C8' | H8'1 | 108.5° | 109.5° |
| C9' | C8' | H8'2 | 108.5° | 109.5° |
| C8' | C9' | H9'1 | 109.5° | 109.5° |
| C8' | C9' | H9'2 | 109.5° | 109.5° |
| C8' | C9' | H9'3 | 109.5° | 109.4° |
| H8'1 | C8' | H8'2 | 109.5° | 109.5° |
| H9'1 | C9' | H9'2 | 109.4° | 109.5° |
| H9'1 | C9' | H9'3 | 109.5° | 109.5° |
| H9'2 | C9' | H9'3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | CA | 178.2° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| C2 | C1 | CA | O1 | 179.4° | 0.0° |
| C2 | C1 | CA | CB | 0.3° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | CA | O1 | 2.5° | 179.8° |
| C6 | C1 | CA | CB | 178.4° | 0.3° |
| CA | C1 | C2 | C3 | 178.0° | 179.8° |
| CA | C1 | C2 | H2 | 2.0° | 0.3° |
| CA | C1 | C6 | C5 | 178.1° | 179.7° |
| CA | C1 | C6 | H6 | 1.9° | 0.2° |
| C1 | CA | O1 | CB | 179.3° | 180.0° |
| C1 | CA | O1 | CA' | 179.3° | 179.9° |
| C1 | CA | CB | CB' | 179.2° | 180.0° |
| C1 | CA | CB | HB | 0.8° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | C7 | 178.5° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | C7 | 178.7° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C7 | N1 | 134.7° | 30.1° |
| C3 | C4 | C7 | N2 | 45.5° | 149.9° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | C7 | 1.4° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | C7 | N1 | 43.9° | 150.0° |
| C5 | C4 | C7 | N2 | 135.9° | 30.0° |
| C7 | C4 | C5 | C6 | 178.7° | 179.9° |
| C7 | C4 | C5 | H5 | 1.3° | 0.0° |
| C4 | C7 | N1 | N2 | 179.7° | 180.0° |
| C4 | C7 | N1 | HN1 | 179.7° | 0.1° |
| C4 | C7 | N2 | C8 | 178.9° | 180.0° |
| C4 | C7 | N1 | H23 | 0.2° | 180.0° |
| C4 | C7 | N2 | H24 | 1.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| O1 | CA | CB | CB' | 0.0° | 0.0° |
| O1 | CA | CB | HB | 179.9° | 180.0° |
| CA | O1 | CA' | CB' | 0.1° | 0.0° |
| CA | O1 | CA' | C1' | 178.4° | 180.0° |
| CA' | O1 | CA | CB | 0.0° | 0.0° |
| O1 | CA' | CB' | CB | 0.1° | 0.0° |
| O1 | CA' | CB' | C1' | 178.3° | 179.9° |
| O1 | CA' | CB' | HB' | 179.9° | 180.0° |
| O1 | CA' | C1' | C2' | 179.6° | 0.0° |
| O1 | CA' | C1' | C6' | 0.6° | 179.8° |
| CA | CB | CB' | HB | 180.0° | 180.0° |
| CA | CB | CB' | CA' | 0.1° | 0.0° |
| CA | CB | CB' | HB' | 179.9° | 180.0° |
| CB | CB' | CA' | HB' | 180.0° | 180.0° |
| CB | CB' | CA' | C1' | 178.3° | 180.0° |
| HB | CB | CB' | CA' | 179.9° | 180.0° |
| HB | CB | CB' | HB' | 0.1° | 0.1° |
| CB' | CA' | C1' | C2' | 2.3° | 180.0° |
| CB' | CA' | C1' | C6' | 178.8° | 0.3° |
| HB' | CB' | CA' | C1' | 1.7° | 0.0° |
| CA' | C1' | C2' | C6' | 178.9° | 179.8° |
| CA' | C1' | C2' | C3' | 178.9° | 180.0° |
| CA' | C1' | C2' | H2' | 1.0° | 0.0° |
| CA' | C1' | C6' | C5' | 179.1° | 179.7° |
| CA' | C1' | C6' | H6' | 0.9° | 0.0° |
| C7 | N1 | HN1 | H23 | 180.0° | 179.9° |
| N1 | C7 | N2 | C8 | 0.9° | 0.0° |
| N1 | C7 | N2 | H24 | 179.1° | 180.0° |
| N2 | C7 | N1 | HN1 | 0.0° | 180.0° |
| C7 | N2 | C8 | H24 | 180.0° | 180.0° |
| C7 | N2 | C8 | C9 | 145.5° | 179.9° |
| C7 | N2 | C8 | H8 | 93.8° | 60.0° |
| N2 | C7 | N1 | H23 | 180.0° | 0.0° |
| C7 | N2 | C8 | H25 | 24.8° | 60.0° |
| N2 | C8 | C9 | H8 | 120.7° | 120.1° |
| N2 | C8 | C9 | H25 | 120.7° | 120.0° |
| N2 | C8 | H8 | H25 | 117.8° | 120.1° |
| N2 | C8 | C9 | H91 | 180.0° | 60.0° |
| N2 | C8 | C9 | H92 | 60.0° | 180.0° |
| N2 | C8 | C9 | H93 | 60.0° | 59.9° |
| C9 | C8 | H8 | H25 | 117.9° | 119.9° |
| C8 | C9 | H91 | H92 | 120.0° | 119.9° |
| C8 | C9 | H91 | H93 | 120.0° | 120.0° |
| C8 | C9 | H92 | H93 | 120.0° | 120.1° |
| C9 | C8 | N2 | H24 | 34.5° | 0.0° |
| H8 | C8 | C9 | H91 | 59.3° | 60.1° |
| H8 | C8 | C9 | H92 | 179.3° | 59.9° |
| H8 | C8 | C9 | H93 | 60.7° | NaN° |
| H8 | C8 | N2 | H24 | 86.2° | 120.0° |
| H91 | C9 | H92 | H93 | 120.0° | 120.0° |
| H91 | C9 | C8 | H25 | 59.3° | 180.0° |
| H92 | C9 | C8 | H25 | 60.7° | 60.0° |
| H93 | C9 | C8 | H25 | 179.4° | 60.1° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.1° | 0.1° |
| C1' | C2' | C3' | H3' | 180.0° | 180.0° |
| C2' | C1' | C6' | C5' | 0.1° | 0.6° |
| C2' | C1' | C6' | H6' | 179.9° | 179.8° |
| C6' | C1' | C2' | C3' | 0.0° | 0.2° |
| C6' | C1' | C2' | H2' | 180.0° | 179.8° |
| C1' | C6' | C5' | C4' | 0.1° | 0.6° |
| C1' | C6' | C5' | H6' | 180.0° | 179.7° |
| C1' | C6' | C5' | H5' | 179.9° | 179.7° |
| C2' | C3' | C4' | H3' | 180.0° | 179.9° |
| C2' | C3' | C4' | C5' | 0.1° | 0.1° |
| C2' | C3' | C4' | C7' | 177.7° | 180.0° |
| H2' | C2' | C3' | C4' | 180.0° | 179.9° |
| H2' | C2' | C3' | H3' | 0.0° | 0.0° |
| C3' | C4' | C5' | C7' | 177.9° | 179.9° |
| C3' | C4' | C5' | C6' | 0.0° | 0.2° |
| C3' | C4' | C5' | H5' | 180.0° | 180.0° |
| C3' | C4' | C7' | N1' | 151.7° | 29.9° |
| C3' | C4' | C7' | N2' | 26.7° | 150.0° |
| H3' | C3' | C4' | C5' | 180.0° | 180.0° |
| H3' | C3' | C4' | C7' | 2.3° | 0.1° |
| C4' | C5' | C6' | H5' | 180.0° | 179.7° |
| C4' | C5' | C6' | H6' | 179.9° | 179.8° |
| C5' | C4' | C7' | N1' | 26.1° | 150.0° |
| C5' | C4' | C7' | N2' | 155.5° | 30.0° |
| C7' | C4' | C5' | C6' | 177.9° | 179.7° |
| C7' | C4' | C5' | H5' | 2.1° | 0.0° |
| C4' | C7' | N1' | N2' | 178.5° | 180.0° |
| C4' | C7' | N1' | HN11 | 178.5° | 0.0° |
| C4' | C7' | N1' | HN12 | 1.5° | 180.0° |
| C4' | C7' | N2' | C8' | 176.9° | 179.9° |
| C4' | C7' | N2' | H26 | 3.1° | 0.0° |
| H5' | C5' | C6' | H6' | 0.1° | 0.0° |
| C7' | N1' | HN11 | HN12 | 180.0° | 180.0° |
| N1' | C7' | N2' | C8' | 1.5° | 0.0° |
| N1' | C7' | N2' | H26 | 178.4° | 180.0° |
| N2' | C7' | N1' | HN11 | 0.0° | 180.0° |
| N2' | C7' | N1' | HN12 | 180.0° | 0.0° |
| C7' | N2' | C8' | H26 | 180.0° | 179.9° |
| C7' | N2' | C8' | C9' | 136.1° | 180.0° |
| C7' | N2' | C8' | H8'1 | 103.3° | 60.0° |
| C7' | N2' | C8' | H8'2 | 15.5° | 60.1° |
| N2' | C8' | C9' | H8'1 | 120.6° | 120.0° |
| N2' | C8' | C9' | H8'2 | 120.6° | 119.9° |
| N2' | C8' | H8'1 | H8'2 | 118.2° | 120.0° |
| N2' | C8' | C9' | H9'1 | 180.0° | 60.0° |
| N2' | C8' | C9' | H9'2 | 60.0° | 60.1° |
| N2' | C8' | C9' | H9'3 | 60.0° | 180.0° |
| C9' | C8' | H8'1 | H8'2 | 118.2° | 120.0° |
| C8' | C9' | H9'1 | H9'2 | 120.0° | 120.0° |
| C8' | C9' | H9'1 | H9'3 | 120.0° | 119.9° |
| C8' | C9' | H9'2 | H9'3 | 120.0° | 119.9° |
| C9' | C8' | N2' | H26 | 43.9° | 0.1° |
| H8'1 | C8' | C9' | H9'1 | 59.4° | 180.0° |
| H8'1 | C8' | C9' | H9'2 | 179.4° | 60.0° |
| H8'1 | C8' | C9' | H9'3 | 60.6° | 60.0° |
| H8'1 | C8' | N2' | H26 | 76.7° | 119.9° |
| H8'2 | C8' | C9' | H9'1 | 59.4° | 59.9° |
| H8'2 | C8' | C9' | H9'2 | 60.6° | 180.0° |
| H8'2 | C8' | C9' | H9'3 | 179.4° | 60.0° |
| H8'2 | C8' | N2' | H26 | 164.5° | 120.0° |
| H9'1 | C9' | H9'2 | H9'3 | 120.0° | 120.1° |
| H24 | N2 | C8 | H25 | 155.2° | 120.0° |
