BAH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.38Å | |
| C2 | C3 | doub | 1.36Å | 1.41Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.41Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.31Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | N4 | sing | 1.38Å | 1.30Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C7 | N1 | sing | 1.33Å | 1.30Å | |
| C7 | N2 | doub | 1.33Å | 1.32Å | |
| C8 | C9 | sing | 1.51Å | 1.58Å | |
| C8 | N3 | doub | 1.30Å | 1.32Å | Aromatic |
| C8 | N4 | sing | 1.36Å | 1.30Å | Aromatic |
| C9 | C8' | sing | 1.51Å | 1.50Å | |
| C9 | O91 | sing | 1.43Å | 1.42Å | |
| C9 | O92 | sing | 1.43Å | 1.42Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C1' | C2' | sing | 1.40Å | 1.42Å | Aromatic |
| C1' | C6' | doub | 1.39Å | 1.42Å | Aromatic |
| C1' | C7' | sing | 1.48Å | 1.39Å | |
| C2' | C3' | doub | 1.36Å | 1.38Å | Aromatic |
| C2' | HC2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | sing | 1.40Å | 1.36Å | Aromatic |
| C3' | HC3' | sing | 1.08Å | 1.10Å | |
| C4' | C5' | doub | 1.41Å | 1.35Å | Aromatic |
| C4' | N3' | sing | 1.36Å | 1.29Å | Aromatic |
| C5' | C6' | sing | 1.38Å | 1.38Å | Aromatic |
| C5' | N4' | sing | 1.38Å | 1.31Å | Aromatic |
| C6' | HC6' | sing | 1.08Å | 1.10Å | |
| C7' | N1' | sing | 1.33Å | 1.31Å | |
| C7' | N2' | doub | 1.33Å | 1.32Å | |
| C8' | N3' | doub | 1.30Å | 1.28Å | Aromatic |
| C8' | N4' | sing | 1.36Å | 1.30Å | Aromatic |
| N1' | H1'1 | sing | 0.97Å | 1.02Å | |
| N1' | H1'2 | sing | 0.97Å | 1.02Å | |
| N2' | H2'1 | sing | 0.97Å | 1.02Å | |
| N2' | H2'2 | sing | 0.97Å | 1.02Å | |
| N4' | HN4' | sing | 0.97Å | 1.02Å | |
| O91 | H91 | sing | 0.97Å | 0.95Å | |
| O92 | H92 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.9° | 120.1° |
| C2 | C1 | C7 | 123.7° | 119.9° |
| C1 | C2 | C3 | 121.9° | 120.5° |
| C1 | C2 | HC2 | 119.2° | 119.7° |
| C6 | C1 | C7 | 118.4° | 119.9° |
| C1 | C6 | C5 | 118.7° | 119.6° |
| C1 | C6 | HC6 | 121.7° | 120.2° |
| C1 | C7 | N1 | 117.0° | 120.0° |
| C1 | C7 | N2 | 120.7° | 120.0° |
| C3 | C2 | HC2 | 118.9° | 119.8° |
| C2 | C3 | C4 | 116.4° | 120.1° |
| C2 | C3 | HC3 | 122.8° | 120.0° |
| C4 | C3 | HC3 | 120.9° | 120.0° |
| C3 | C4 | C5 | 121.6° | 119.7° |
| C3 | C4 | N3 | 131.2° | 133.4° |
| C5 | C4 | N3 | 107.2° | 106.9° |
| C4 | C5 | C6 | 123.5° | 120.0° |
| C4 | C5 | N4 | 109.1° | 106.0° |
| C4 | N3 | C8 | 106.8° | 109.7° |
| C6 | C5 | N4 | 127.3° | 134.0° |
| C5 | C6 | HC6 | 119.6° | 120.2° |
| C5 | N4 | C8 | 106.4° | 107.3° |
| C5 | N4 | HN4 | 126.8° | 126.3° |
| N1 | C7 | N2 | 122.3° | 120.0° |
| C7 | N1 | HN11 | 117.0° | 120.0° |
| C7 | N1 | HN12 | 109.5° | 120.0° |
| C7 | N2 | HN21 | 122.3° | 120.0° |
| C7 | N2 | HN22 | 120.7° | 120.0° |
| C9 | C8 | N3 | 127.9° | 124.9° |
| C9 | C8 | N4 | 121.6° | 124.9° |
| C8 | C9 | C8' | 109.8° | 109.5° |
| C8 | C9 | O91 | 110.8° | 109.5° |
| C8 | C9 | O92 | 111.3° | 109.5° |
| N3 | C8 | N4 | 110.4° | 110.2° |
| C8 | N4 | HN4 | 126.8° | 126.4° |
| C8' | C9 | O91 | 103.0° | 109.4° |
| C8' | C9 | O92 | 108.0° | 109.4° |
| C9 | C8' | N3' | 120.2° | 124.9° |
| C9 | C8' | N4' | 127.7° | 125.0° |
| O91 | C9 | O92 | 113.6° | 109.5° |
| C9 | O91 | H91 | 110.8° | 106.8° |
| C9 | O92 | H92 | 111.2° | 106.8° |
| HN11 | N1 | HN12 | 109.5° | 120.0° |
| HN21 | N2 | HN22 | 117.0° | 120.0° |
| C2' | C1' | C6' | 118.0° | 120.2° |
| C2' | C1' | C7' | 119.9° | 119.9° |
| C1' | C2' | C3' | 122.3° | 120.5° |
| C1' | C2' | HC2' | 120.2° | 119.7° |
| C6' | C1' | C7' | 122.1° | 119.9° |
| C1' | C6' | C5' | 117.8° | 119.6° |
| C1' | C6' | HC6' | 122.6° | 120.2° |
| C1' | C7' | N1' | 118.4° | 120.0° |
| C1' | C7' | N2' | 118.7° | 120.0° |
| C3' | C2' | HC2' | 117.5° | 119.8° |
| C2' | C3' | C4' | 116.1° | 120.1° |
| C2' | C3' | HC3' | 122.8° | 120.0° |
| C4' | C3' | HC3' | 121.1° | 120.0° |
| C3' | C4' | C5' | 124.6° | 119.7° |
| C3' | C4' | N3' | 126.2° | 133.4° |
| C5' | C4' | N3' | 109.2° | 106.9° |
| C4' | C5' | C6' | 121.2° | 120.0° |
| C4' | C5' | N4' | 106.3° | 106.0° |
| C4' | N3' | C8' | 106.2° | 109.7° |
| C6' | C5' | N4' | 132.5° | 134.1° |
| C5' | C6' | HC6' | 119.6° | 120.2° |
| C5' | N4' | C8' | 106.2° | 107.3° |
| C5' | N4' | HN4' | 127.2° | 126.3° |
| N1' | C7' | N2' | 122.9° | 120.0° |
| C7' | N1' | H1'1 | 118.4° | 120.0° |
| C7' | N1' | H1'2 | 109.0° | 120.0° |
| C7' | N2' | H2'1 | 122.9° | 120.1° |
| C7' | N2' | H2'2 | 118.7° | 120.0° |
| N3' | C8' | N4' | 112.0° | 110.1° |
| C8' | N4' | HN4' | 126.6° | 126.3° |
| H1'1 | N1' | H1'2 | 109.0° | 120.0° |
| H2'1 | N2' | H2'2 | 118.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.4° | 179.7° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | HC3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C2 | C1 | C6 | HC6 | 179.7° | 179.6° |
| C2 | C1 | C7 | N1 | 152.1° | 180.0° |
| C2 | C1 | C7 | N2 | 28.8° | 0.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | HC2 | 179.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.3° | 0.5° |
| C1 | C6 | C5 | HC6 | 180.0° | 179.9° |
| C1 | C6 | C5 | N4 | 179.8° | 179.8° |
| C6 | C1 | C7 | N1 | 28.6° | 0.3° |
| C6 | C1 | C7 | N2 | 150.5° | 179.7° |
| C7 | C1 | C2 | C3 | 179.2° | 180.0° |
| C7 | C1 | C2 | HC2 | 0.8° | 0.0° |
| C7 | C1 | C6 | C5 | 179.1° | 179.8° |
| C7 | C1 | C6 | HC6 | 0.9° | 0.1° |
| C1 | C7 | N1 | N2 | 179.1° | 180.0° |
| C1 | C7 | N1 | HN11 | 180.0° | 0.0° |
| C1 | C7 | N1 | HN12 | 54.7° | 180.0° |
| C1 | C7 | N2 | HN21 | 1.0° | 180.0° |
| C1 | C7 | N2 | HN22 | 180.0° | 0.3° |
| C2 | C3 | C4 | HC3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | N3 | 179.8° | 180.0° |
| HC2 | C2 | C3 | C4 | 180.0° | 180.0° |
| HC2 | C2 | C3 | HC3 | 0.0° | 0.0° |
| C3 | C4 | C5 | N3 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | N4 | 179.8° | 180.0° |
| C3 | C4 | N3 | C8 | 179.8° | 180.0° |
| HC3 | C3 | C4 | C5 | 180.0° | 180.0° |
| HC3 | C3 | C4 | N3 | 0.2° | 0.0° |
| C4 | C5 | C6 | N4 | 179.6° | 179.7° |
| C4 | C5 | C6 | HC6 | 179.7° | 179.7° |
| C5 | C4 | N3 | C8 | 0.1° | 0.0° |
| C4 | C5 | N4 | C8 | 0.0° | 0.0° |
| C4 | C5 | N4 | HN4 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 179.7° | 179.8° |
| N3 | C4 | C5 | N4 | 0.0° | 0.0° |
| C4 | N3 | C8 | C9 | 179.7° | 180.0° |
| C4 | N3 | C8 | N4 | 0.1° | 0.0° |
| C6 | C5 | N4 | C8 | 179.6° | 179.7° |
| C6 | C5 | N4 | HN4 | 0.3° | 0.3° |
| N4 | C5 | C6 | HC6 | 0.1° | 0.1° |
| C5 | N4 | C8 | C9 | 179.7° | 180.0° |
| C5 | N4 | C8 | N3 | 0.0° | 0.0° |
| C5 | N4 | C8 | HN4 | 180.0° | 180.0° |
| C7 | N1 | HN11 | HN12 | 125.3° | 180.0° |
| N1 | C7 | N2 | HN21 | 180.0° | 0.0° |
| N1 | C7 | N2 | HN22 | 1.0° | 179.7° |
| N2 | C7 | N1 | HN11 | 1.0° | 180.0° |
| N2 | C7 | N1 | HN12 | 124.4° | 0.0° |
| C7 | N2 | HN21 | HN22 | 179.0° | 179.7° |
| C9 | C8 | N3 | N4 | 179.8° | 180.0° |
| C8 | C9 | C8' | O91 | 118.0° | 120.0° |
| C8 | C9 | C8' | O92 | 121.5° | 120.0° |
| C8 | C9 | O91 | O92 | 126.1° | 120.0° |
| C9 | C8 | N4 | HN4 | 0.2° | 0.0° |
| C8 | C9 | C8' | N3' | 66.4° | 0.3° |
| C8 | C9 | C8' | N4' | 109.9° | 180.0° |
| C8 | C9 | O91 | H91 | 179.9° | 60.0° |
| C8 | C9 | O92 | H92 | 180.0° | 59.9° |
| N3 | C8 | C9 | C8' | 39.5° | 0.0° |
| N3 | C8 | C9 | O91 | 152.6° | 120.0° |
| N3 | C8 | C9 | O92 | 80.0° | 120.0° |
| N3 | C8 | N4 | HN4 | 180.0° | 180.0° |
| N4 | C8 | C9 | C8' | 140.3° | 180.0° |
| N4 | C8 | C9 | O91 | 27.1° | 60.0° |
| N4 | C8 | C9 | O92 | 100.3° | 60.0° |
| C8' | C9 | O91 | O92 | 116.5° | 119.9° |
| C9 | C8' | N3' | C4' | 176.1° | 179.8° |
| C9 | C8' | N4' | C5' | 175.9° | 180.0° |
| C9 | C8' | N3' | N4' | 176.8° | 179.7° |
| C9 | C8' | N4' | HN4' | 4.1° | 0.1° |
| C8' | C9 | O91 | H91 | 62.5° | 60.1° |
| C8' | C9 | O92 | H92 | 59.4° | 60.1° |
| O91 | C9 | C8' | N3' | 175.6° | 120.4° |
| O91 | C9 | C8' | N4' | 8.2° | 60.0° |
| O91 | C9 | O92 | H92 | 54.2° | 180.0° |
| O92 | C9 | C8' | N3' | 55.1° | 119.7° |
| O92 | C9 | C8' | N4' | 128.6° | 60.0° |
| O92 | C9 | O91 | H91 | 54.0° | 180.0° |
| C2' | C1' | C6' | C7' | 179.3° | 180.0° |
| C1' | C2' | C3' | HC2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.2° | 0.0° |
| C1' | C2' | C3' | HC3' | 179.8° | 180.0° |
| C2' | C1' | C6' | C5' | 0.1° | 0.1° |
| C2' | C1' | C6' | HC6' | 179.9° | 180.0° |
| C2' | C1' | C7' | N1' | 160.0° | 30.0° |
| C2' | C1' | C7' | N2' | 21.1° | 150.0° |
| C6' | C1' | C2' | C3' | 0.1° | 0.0° |
| C6' | C1' | C2' | HC2' | 179.9° | 180.0° |
| C1' | C6' | C5' | C4' | 0.2° | 0.1° |
| C1' | C6' | C5' | HC6' | 180.0° | 179.9° |
| C1' | C6' | C5' | N4' | 178.2° | 180.0° |
| C6' | C1' | C7' | N1' | 20.8° | 150.0° |
| C6' | C1' | C7' | N2' | 158.2° | 30.0° |
| C7' | C1' | C2' | C3' | 179.2° | 180.0° |
| C7' | C1' | C2' | HC2' | 0.8° | 0.0° |
| C7' | C1' | C6' | C5' | 179.2° | 180.0° |
| C7' | C1' | C6' | HC6' | 0.8° | 0.1° |
| C1' | C7' | N1' | N2' | 178.9° | 180.0° |
| C1' | C7' | N1' | H1'1 | 180.0° | 0.0° |
| C1' | C7' | N1' | H1'2 | 54.7° | 180.0° |
| C1' | C7' | N2' | H2'1 | 1.1° | 180.0° |
| C1' | C7' | N2' | H2'2 | 180.0° | 0.0° |
| C2' | C3' | C4' | HC3' | 179.9° | 180.0° |
| C2' | C3' | C4' | C5' | 0.3° | 0.0° |
| C2' | C3' | C4' | N3' | 178.7° | 179.6° |
| HC2' | C2' | C3' | C4' | 179.9° | 180.0° |
| HC2' | C2' | C3' | HC3' | 0.2° | 0.0° |
| C3' | C4' | C5' | N3' | 178.7° | 179.7° |
| C3' | C4' | C5' | C6' | 0.3° | 0.1° |
| C3' | C4' | C5' | N4' | 178.5° | 180.0° |
| C3' | C4' | N3' | C8' | 178.1° | 179.9° |
| HC3' | C3' | C4' | C5' | 179.7° | 180.0° |
| HC3' | C3' | C4' | N3' | 1.2° | 0.4° |
| C4' | C5' | C6' | N4' | 178.5° | 179.9° |
| C4' | C5' | C6' | HC6' | 179.8° | 180.0° |
| C5' | C4' | N3' | C8' | 0.5° | 0.5° |
| C4' | C5' | N4' | C8' | 0.3° | 0.1° |
| C4' | C5' | N4' | HN4' | 179.8° | 180.0° |
| N3' | C4' | C5' | C6' | 179.0° | 179.8° |
| N3' | C4' | C5' | N4' | 0.2° | 0.3° |
| C4' | N3' | C8' | N4' | 0.7° | 0.5° |
| C6' | C5' | N4' | C8' | 178.4° | 179.9° |
| C6' | C5' | N4' | HN4' | 1.6° | 0.2° |
| N4' | C5' | C6' | HC6' | 1.7° | 0.1° |
| C5' | N4' | C8' | N3' | 0.6° | 0.3° |
| C5' | N4' | C8' | HN4' | 180.0° | 179.9° |
| C7' | N1' | H1'1 | H1'2 | 125.2° | 180.0° |
| N1' | C7' | N2' | H2'1 | 180.0° | 0.0° |
| N1' | C7' | N2' | H2'2 | 1.1° | 180.0° |
| N2' | C7' | N1' | H1'1 | 1.1° | 180.0° |
| N2' | C7' | N1' | H1'2 | 124.2° | 0.0° |
| C7' | N2' | H2'1 | H2'2 | 179.0° | 180.0° |
| N3' | C8' | N4' | HN4' | 179.4° | 179.6° |
