BAP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C1A | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.07Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.07Å | |
| C3 | C3A | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C3A | C4 | sing | 1.42Å | 1.40Å | Aromatic |
| C3A | C3B | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C5A | sing | 1.42Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C5A | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5A | C5B | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C4' | sing | 1.51Å | 1.52Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C1' | sing | 1.51Å | 1.52Å | |
| C8 | C8A | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C8A | C9 | doub | 1.42Å | 1.40Å | Aromatic |
| C8A | C5B | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.35Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C1A | doub | 1.42Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.07Å | |
| C1A | C3B | sing | 1.41Å | 1.39Å | Aromatic |
| C3B | C5B | doub | 1.41Å | 1.40Å | Aromatic |
| C1' | O1' | sing | 1.43Å | 1.41Å | |
| C1' | C2' | sing | 1.53Å | 1.53Å | |
| C1' | H1' | sing | 1.09Å | 1.09Å | |
| O1' | HO1 | sing | 0.97Å | 0.96Å | |
| C2' | O2' | sing | 1.43Å | 1.41Å | |
| C2' | C3' | sing | 1.53Å | 1.53Å | |
| C2' | H2' | sing | 1.09Å | 1.09Å | |
| O2' | HO2 | sing | 0.97Å | 0.96Å | |
| C3' | O3' | sing | 1.43Å | 1.41Å | |
| C3' | C4' | sing | 1.53Å | 1.53Å | |
| C3' | H3' | sing | 1.09Å | 1.09Å | |
| O3' | HO3 | sing | 0.97Å | 0.96Å | |
| C4' | H4'1 | sing | 1.09Å | 1.09Å | |
| C4' | H4'2 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C1A | 120.4° | 120.2° |
| C2 | C1 | H1 | 117.4° | 119.9° |
| C1 | C2 | C3 | 119.3° | 121.5° |
| C1 | C2 | H2 | 115.7° | 119.2° |
| C1A | C1 | H1 | 122.2° | 119.9° |
| C1 | C1A | C10 | 119.0° | 121.9° |
| C1 | C1A | C3B | 120.9° | 118.8° |
| C3 | C2 | H2 | 125.0° | 119.3° |
| C2 | C3 | C3A | 119.8° | 120.1° |
| C2 | C3 | H3 | 119.6° | 119.9° |
| C3A | C3 | H3 | 120.6° | 120.0° |
| C3 | C3A | C4 | 120.2° | 121.8° |
| C3 | C3A | C3B | 120.5° | 118.8° |
| C4 | C3A | C3B | 119.3° | 119.4° |
| C3A | C4 | C5 | 119.9° | 120.9° |
| C3A | C4 | H4 | 120.7° | 119.6° |
| C3A | C3B | C1A | 119.0° | 120.6° |
| C3A | C3B | C5B | 120.9° | 119.6° |
| C5 | C4 | H4 | 119.4° | 119.5° |
| C4 | C5 | C5A | 120.7° | 120.8° |
| C4 | C5 | H5 | 116.5° | 119.5° |
| C5A | C5 | H5 | 122.7° | 119.6° |
| C5 | C5A | C6 | 121.4° | 121.3° |
| C5 | C5A | C5B | 118.5° | 119.4° |
| C6 | C5A | C5B | 119.9° | 119.4° |
| C5A | C6 | C7 | 119.9° | 119.9° |
| C5A | C6 | C4' | 120.8° | 117.5° |
| C5A | C5B | C8A | 119.6° | 120.4° |
| C5A | C5B | C3B | 120.6° | 119.9° |
| C7 | C6 | C4' | 119.2° | 122.6° |
| C6 | C7 | C8 | 119.0° | 120.9° |
| C6 | C7 | C1' | 121.7° | 122.3° |
| C6 | C4' | C3' | 115.9° | 110.8° |
| C6 | C4' | H4'1 | 107.2° | 109.2° |
| C6 | C4' | H4'2 | 109.8° | 109.2° |
| C8 | C7 | C1' | 119.3° | 116.8° |
| C7 | C8 | C8A | 120.3° | 120.9° |
| C7 | C8 | H8 | 120.7° | 119.6° |
| C7 | C1' | O1' | 109.7° | 109.3° |
| C7 | C1' | C2' | 114.4° | 110.8° |
| C7 | C1' | H1' | 107.9° | 109.3° |
| C8A | C8 | H8 | 119.0° | 119.5° |
| C8 | C8A | C9 | 118.9° | 122.1° |
| C8 | C8A | C5B | 120.9° | 118.6° |
| C9 | C8A | C5B | 120.2° | 119.4° |
| C8A | C9 | C10 | 119.6° | 120.9° |
| C8A | C9 | H9 | 121.7° | 119.6° |
| C8A | C5B | C3B | 119.8° | 119.7° |
| C10 | C9 | H9 | 118.8° | 119.6° |
| C9 | C10 | C1A | 120.2° | 120.9° |
| C9 | C10 | H10 | 119.9° | 119.6° |
| C1A | C10 | H10 | 119.9° | 119.5° |
| C10 | C1A | C3B | 120.1° | 119.4° |
| C1A | C3B | C5B | 120.1° | 119.8° |
| O1' | C1' | C2' | 107.4° | 109.2° |
| O1' | C1' | H1' | 108.1° | 109.2° |
| C1' | O1' | HO1 | 108.3° | 106.8° |
| C2' | C1' | H1' | 109.3° | 109.2° |
| C1' | C2' | O2' | 110.2° | 109.8° |
| C1' | C2' | C3' | 109.0° | 108.3° |
| C1' | C2' | H2' | 109.7° | 109.7° |
| O2' | C2' | C3' | 110.0° | 109.7° |
| O2' | C2' | H2' | 108.6° | 109.7° |
| C2' | O2' | HO2 | 108.2° | 106.7° |
| C3' | C2' | H2' | 109.2° | 109.6° |
| C2' | C3' | O3' | 110.1° | 109.7° |
| C2' | C3' | C4' | 109.3° | 108.4° |
| C2' | C3' | H3' | 109.5° | 109.8° |
| O3' | C3' | C4' | 109.7° | 109.7° |
| O3' | C3' | H3' | 108.0° | 109.7° |
| C3' | O3' | HO3 | 108.5° | 106.7° |
| C4' | C3' | H3' | 110.2° | 109.7° |
| C3' | C4' | H4'1 | 105.8° | 109.3° |
| C3' | C4' | H4'2 | 109.9° | 109.2° |
| H4'1 | C4' | H4'2 | 7.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C1A | H1 | 178.9° | 180.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C1 | C2 | C3 | C3A | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C1A | C10 | 179.9° | 180.0° |
| C2 | C1 | C1A | C3B | 0.1° | 0.0° |
| C1A | C1 | C2 | C3 | 0.4° | 0.0° |
| C1A | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C1A | C3B | C3A | 0.5° | 0.0° |
| C1 | C1A | C10 | C9 | 178.1° | 179.9° |
| C1 | C1A | C10 | C3B | 180.0° | 179.9° |
| C1 | C1A | C10 | H10 | 2.0° | 0.2° |
| C1 | C1A | C3B | C5B | 178.9° | 179.9° |
| H1 | C1 | C2 | C3 | 179.4° | 180.0° |
| H1 | C1 | C2 | H2 | 0.8° | 0.0° |
| H1 | C1 | C1A | C10 | 0.9° | 0.0° |
| H1 | C1 | C1A | C3B | 179.1° | 179.9° |
| C2 | C3 | C3A | H3 | 179.7° | 179.9° |
| C2 | C3 | C3A | C4 | 179.9° | 180.0° |
| C2 | C3 | C3A | C3B | 0.6° | 0.1° |
| H2 | C2 | C3 | C3A | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C3A | C4 | C3B | 179.6° | 180.0° |
| C3 | C3A | C4 | C5 | 179.8° | 179.9° |
| C3 | C3A | C4 | H4 | 0.2° | 0.0° |
| C3 | C3A | C3B | C1A | 0.8° | 0.0° |
| C3 | C3A | C3B | C5B | 178.6° | 179.9° |
| H3 | C3 | C3A | C4 | 0.2° | 0.0° |
| H3 | C3 | C3A | C3B | 179.7° | 180.0° |
| C3A | C4 | C5 | H4 | 179.6° | 180.0° |
| C3A | C4 | C5 | C5A | 1.9° | 0.1° |
| C3A | C4 | C5 | H5 | 179.0° | 179.9° |
| C4 | C3A | C3B | C1A | 179.6° | 180.0° |
| C4 | C3A | C3B | C5B | 1.0° | 0.1° |
| C3B | C3A | C4 | C5 | 0.2° | 0.1° |
| C3B | C3A | C4 | H4 | 179.4° | 179.9° |
| C3A | C3B | C5B | C5A | 0.5° | 0.1° |
| C3A | C3B | C5B | C8A | 178.9° | 179.9° |
| C3A | C3B | C1A | C10 | 179.5° | 180.0° |
| C3A | C3B | C1A | C5B | 179.4° | 179.9° |
| C4 | C5 | C5A | H5 | 179.0° | 180.0° |
| C4 | C5 | C5A | C6 | 174.3° | 179.8° |
| C4 | C5 | C5A | C5B | 2.4° | 0.0° |
| H4 | C4 | C5 | C5A | 177.7° | 180.0° |
| H4 | C4 | C5 | H5 | 1.4° | 0.0° |
| C5 | C5A | C6 | C5B | 176.6° | 179.8° |
| C5 | C5A | C6 | C7 | 176.7° | 179.9° |
| C5 | C5A | C6 | C4' | 0.2° | 0.2° |
| C5 | C5A | C5B | C8A | 179.4° | 180.0° |
| C5 | C5A | C5B | C3B | 1.2° | 0.0° |
| H5 | C5 | C5A | C6 | 4.7° | 0.2° |
| H5 | C5 | C5A | C5B | 178.6° | 180.0° |
| C5A | C6 | C7 | C4' | 176.9° | 179.9° |
| C5A | C6 | C7 | C8 | 5.3° | 0.3° |
| C5A | C6 | C7 | C1' | 173.5° | 179.3° |
| C6 | C5A | C5B | C8A | 3.9° | 0.2° |
| C6 | C5A | C5B | C3B | 175.5° | 179.8° |
| C5A | C6 | C4' | C3' | 170.6° | 162.5° |
| C5A | C6 | C4' | H4'1 | 52.7° | 42.0° |
| C5A | C6 | C4' | H4'2 | 45.3° | 77.3° |
| C5B | C5A | C6 | C7 | 0.1° | 0.3° |
| C5B | C5A | C6 | C4' | 176.8° | 179.5° |
| C5A | C5B | C8A | C8 | 2.3° | 0.0° |
| C5A | C5B | C8A | C9 | 179.4° | 180.0° |
| C5A | C5B | C8A | C3B | 179.4° | 180.0° |
| C5A | C5B | C3B | C1A | 179.9° | 180.0° |
| C6 | C7 | C8 | C1' | 178.8° | 179.6° |
| C6 | C7 | C8 | C8A | 6.9° | 0.1° |
| C6 | C7 | C8 | H8 | 176.5° | 179.9° |
| C6 | C7 | C1' | O1' | 136.0° | 138.5° |
| C6 | C7 | C1' | C2' | 15.2° | 18.2° |
| C6 | C7 | C1' | H1' | 106.5° | 102.1° |
| C7 | C6 | C4' | C3' | 12.5° | 17.7° |
| C7 | C6 | C4' | H4'1 | 130.4° | 138.1° |
| C7 | C6 | C4' | H4'2 | 137.8° | 102.6° |
| C4' | C6 | C7 | C8 | 177.8° | 179.5° |
| C4' | C6 | C7 | C1' | 3.4° | 0.9° |
| C6 | C4' | C3' | C2' | 45.9° | 50.9° |
| C6 | C4' | C3' | O3' | 75.0° | 68.7° |
| C6 | C4' | C3' | H4'1 | 118.7° | 120.4° |
| C6 | C4' | C3' | H4'2 | 125.2° | 120.3° |
| C6 | C4' | C3' | H3' | 166.2° | 170.8° |
| C6 | C4' | H4'1 | H4'2 | 111.3° | 119.3° |
| C7 | C8 | C8A | H8 | 176.7° | 180.0° |
| C7 | C8 | C8A | C9 | 175.1° | 180.0° |
| C7 | C8 | C8A | C5B | 3.2° | 0.0° |
| C8 | C7 | C1' | O1' | 42.8° | 41.9° |
| C8 | C7 | C1' | C2' | 163.5° | 162.2° |
| C8 | C7 | C1' | H1' | 74.7° | 77.5° |
| C1' | C7 | C8 | C8A | 171.9° | 179.5° |
| C1' | C7 | C8 | H8 | 4.7° | 0.5° |
| C7 | C1' | O1' | C2' | 124.8° | 121.3° |
| C7 | C1' | O1' | H1' | 117.4° | 119.4° |
| C7 | C1' | C2' | H1' | 121.0° | 120.3° |
| C7 | C1' | O1' | HO1 | 179.3° | 60.0° |
| C7 | C1' | C2' | O2' | 169.2° | 171.2° |
| C7 | C1' | C2' | C3' | 48.4° | 51.4° |
| C7 | C1' | C2' | H2' | 71.2° | 68.2° |
| C8 | C8A | C9 | C5B | 178.3° | 180.0° |
| C8 | C8A | C9 | C10 | 178.0° | 180.0° |
| C8 | C8A | C9 | H9 | 1.6° | 0.1° |
| C8 | C8A | C5B | C3B | 177.1° | 180.0° |
| H8 | C8 | C8A | C9 | 1.5° | 0.0° |
| H8 | C8 | C8A | C5B | 179.8° | 180.0° |
| C8A | C9 | C10 | H9 | 179.6° | 179.9° |
| C8A | C9 | C10 | C1A | 1.3° | 0.0° |
| C8A | C9 | C10 | H10 | 178.7° | 180.0° |
| C9 | C8A | C5B | C3B | 1.2° | 0.1° |
| C5B | C8A | C9 | C10 | 0.3° | 0.1° |
| C5B | C8A | C9 | H9 | 179.9° | 179.9° |
| C8A | C5B | C3B | C1A | 0.5° | 0.0° |
| C9 | C10 | C1A | H10 | 180.0° | 179.9° |
| C9 | C10 | C1A | C3B | 1.9° | 0.0° |
| H9 | C9 | C10 | C1A | 178.4° | 179.9° |
| H9 | C9 | C10 | H10 | 1.7° | 0.0° |
| C10 | C1A | C3B | C5B | 1.1° | 0.0° |
| H10 | C10 | C1A | C3B | 178.0° | 179.9° |
| O1' | C1' | C2' | H1' | 117.0° | 119.3° |
| O1' | C1' | C2' | O2' | 68.8° | 68.4° |
| O1' | C1' | C2' | C3' | 170.4° | 171.8° |
| O1' | C1' | C2' | H2' | 50.8° | 52.2° |
| C2' | C1' | O1' | HO1 | 54.4° | 178.8° |
| C1' | C2' | O2' | C3' | 120.3° | 118.9° |
| C1' | C2' | O2' | H2' | 120.2° | 120.6° |
| C1' | C2' | C3' | H2' | 119.9° | 119.6° |
| C1' | C2' | O2' | HO2 | 64.1° | 60.0° |
| C1' | C2' | C3' | O3' | 57.5° | 49.8° |
| C1' | C2' | C3' | C4' | 63.1° | 69.8° |
| C1' | C2' | C3' | H3' | 176.2° | 170.4° |
| H1' | C1' | O1' | HO1 | 63.4° | 59.5° |
| H1' | C1' | C2' | O2' | 48.2° | 50.9° |
| H1' | C1' | C2' | C3' | 72.6° | 68.9° |
| H1' | C1' | C2' | H2' | 167.8° | 171.5° |
| O2' | C2' | C3' | H2' | 119.1° | 120.6° |
| O2' | C2' | C3' | O3' | 63.5° | 70.0° |
| O2' | C2' | C3' | C4' | 175.9° | 170.4° |
| O2' | C2' | C3' | H3' | 55.2° | 50.6° |
| C3' | C2' | O2' | HO2 | 56.2° | 178.9° |
| C2' | C3' | O3' | C4' | 120.4° | 118.9° |
| C2' | C3' | O3' | H3' | 119.5° | 120.6° |
| C2' | C3' | C4' | H3' | 120.4° | 119.8° |
| C2' | C3' | O3' | HO3 | 178.8° | 179.5° |
| C2' | C3' | C4' | H4'1 | 164.6° | 171.3° |
| C2' | C3' | C4' | H4'2 | 171.1° | 69.4° |
| H2' | C2' | O2' | HO2 | 175.7° | 60.6° |
| H2' | C2' | C3' | O3' | 177.4° | 169.5° |
| H2' | C2' | C3' | C4' | 56.8° | 49.8° |
| H2' | C2' | C3' | H3' | 64.0° | 70.0° |
| O3' | C3' | C4' | H3' | 118.8° | 120.5° |
| O3' | C3' | C4' | H4'1 | 43.7° | 51.6° |
| O3' | C3' | C4' | H4'2 | 50.2° | 171.0° |
| C4' | C3' | O3' | HO3 | 60.8° | 60.6° |
| C3' | C4' | H4'1 | H4'2 | 124.4° | 119.4° |
| H3' | C3' | O3' | HO3 | 59.3° | 59.9° |
| H3' | C3' | C4' | H4'1 | 75.1° | 68.9° |
| H3' | C3' | C4' | H4'2 | 68.6° | 50.5° |
