BBV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O5 | C1 | sing | 1.43Å | 1.42Å | |
C2 | C1 | sing | 1.53Å | 1.53Å | |
C1 | O1 | sing | 1.43Å | 1.40Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
O1 | C7' | sing | 1.43Å | 1.34Å | |
C3 | C2 | sing | 1.53Å | 1.53Å | |
C2 | N2 | sing | 1.46Å | 1.46Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C7 | N2 | sing | 1.35Å | 1.35Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
C4 | C3 | sing | 1.53Å | 1.53Å | |
O3 | C3 | sing | 1.43Å | 1.41Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | C4 | sing | 1.43Å | 1.41Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C6 | C5 | sing | 1.53Å | 1.54Å | |
C5 | O5 | sing | 1.43Å | 1.43Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | O6 | sing | 1.43Å | 1.42Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
O7 | C7 | doub | 1.21Å | 1.22Å | |
C7 | C8 | sing | 1.51Å | 1.51Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
C8 | H83 | sing | 1.09Å | 1.10Å | |
C7' | C1' | sing | 1.51Å | 1.49Å | |
C1' | C2' | doub | 1.38Å | 1.41Å | Aromatic |
C1' | C3' | sing | 1.38Å | 1.39Å | Aromatic |
C2' | C4' | sing | 1.38Å | 1.39Å | Aromatic |
C2' | H2' | sing | 1.08Å | 1.08Å | |
C3' | C5' | doub | 1.38Å | 1.40Å | Aromatic |
C3' | H3' | sing | 1.08Å | 1.08Å | |
C4' | C6' | doub | 1.38Å | 1.40Å | Aromatic |
C4' | H4' | sing | 1.08Å | 1.08Å | |
C5' | C6' | sing | 1.38Å | 1.42Å | Aromatic |
C5' | H5' | sing | 1.08Å | 1.08Å | |
C6' | H6' | sing | 1.08Å | 1.08Å | |
C7' | H7' | sing | 1.09Å | 1.10Å | |
C7' | H7'A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O5 | C1 | C2 | 110.1° | 109.4° |
O5 | C1 | O1 | 110.5° | 109.5° |
O5 | C1 | H1 | 108.8° | 109.5° |
C1 | O5 | C5 | 115.5° | 114.1° |
C2 | C1 | O1 | 110.9° | 109.5° |
C2 | C1 | H1 | 107.4° | 109.4° |
C1 | C2 | C3 | 110.4° | 109.1° |
C1 | C2 | N2 | 112.8° | 109.6° |
C1 | C2 | H2 | 106.4° | 109.5° |
O1 | C1 | H1 | 109.1° | 109.5° |
C1 | O1 | C7' | 120.5° | 114.0° |
O1 | C7' | C1' | 111.7° | 109.4° |
O1 | C7' | H7' | 108.9° | 109.5° |
O1 | C7' | H7'A | 108.9° | 109.5° |
C3 | C2 | N2 | 113.1° | 109.5° |
C3 | C2 | H2 | 106.4° | 109.6° |
C2 | C3 | C4 | 111.0° | 109.1° |
C2 | C3 | O3 | 104.8° | 109.5° |
C2 | C3 | H3 | 111.0° | 109.5° |
N2 | C2 | H2 | 107.2° | 109.5° |
C2 | N2 | C7 | 124.2° | 120.0° |
C2 | N2 | HN2 | 117.9° | 120.0° |
C7 | N2 | HN2 | 117.9° | 120.0° |
N2 | C7 | O7 | 123.6° | 120.0° |
N2 | C7 | C8 | 117.5° | 120.0° |
C4 | C3 | O3 | 106.0° | 109.6° |
C4 | C3 | H3 | 110.9° | 109.6° |
C3 | C4 | O4 | 111.2° | 109.5° |
C3 | C4 | C5 | 112.3° | 109.2° |
C3 | C4 | H4 | 106.9° | 109.5° |
O3 | C3 | H3 | 112.8° | 109.5° |
C3 | O3 | HO3 | 109.5° | 114.0° |
O4 | C4 | C5 | 111.1° | 109.5° |
O4 | C4 | H4 | 108.4° | 109.6° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C5 | C4 | H4 | 106.8° | 109.5° |
C4 | C5 | C6 | 112.7° | 109.5° |
C4 | C5 | O5 | 111.5° | 109.4° |
C4 | C5 | H5 | 106.5° | 109.5° |
C6 | C5 | O5 | 111.5° | 109.5° |
C6 | C5 | H5 | 106.5° | 109.5° |
C5 | C6 | O6 | 108.5° | 109.4° |
C5 | C6 | H61 | 109.7° | 109.5° |
C5 | C6 | H62 | 109.7° | 109.5° |
O5 | C5 | H5 | 107.7° | 109.5° |
O6 | C6 | H61 | 109.7° | 109.5° |
O6 | C6 | H62 | 109.7° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
H61 | C6 | H62 | 109.5° | 109.5° |
O7 | C7 | C8 | 118.9° | 120.0° |
C7 | C8 | H81 | 109.5° | 109.4° |
C7 | C8 | H82 | 109.5° | 109.5° |
C7 | C8 | H83 | 109.5° | 109.5° |
H81 | C8 | H82 | 109.5° | 109.5° |
H81 | C8 | H83 | 109.4° | 109.4° |
H82 | C8 | H83 | 109.5° | 109.5° |
C7' | C1' | C2' | 120.0° | 120.0° |
C7' | C1' | C3' | 118.7° | 120.0° |
C1' | C7' | H7' | 108.9° | 109.5° |
C1' | C7' | H7'A | 108.9° | 109.5° |
C2' | C1' | C3' | 121.3° | 120.0° |
C1' | C2' | C4' | 120.0° | 120.0° |
C1' | C2' | H2' | 120.0° | 120.0° |
C1' | C3' | C5' | 118.5° | 120.0° |
C1' | C3' | H3' | 120.8° | 120.0° |
C4' | C2' | H2' | 120.0° | 120.0° |
C2' | C4' | C6' | 119.5° | 120.0° |
C2' | C4' | H4' | 120.3° | 120.0° |
C5' | C3' | H3' | 120.8° | 120.0° |
C3' | C5' | C6' | 120.7° | 120.0° |
C3' | C5' | H5' | 119.6° | 119.9° |
C6' | C4' | H4' | 120.3° | 120.0° |
C4' | C6' | C5' | 120.0° | 120.0° |
C4' | C6' | H6' | 120.0° | 120.0° |
C6' | C5' | H5' | 119.7° | 120.0° |
C5' | C6' | H6' | 120.0° | 120.0° |
H7' | C7' | H7'A | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O5 | C1 | C2 | O1 | 122.6° | 120.0° |
O5 | C1 | C2 | H1 | 118.3° | 120.0° |
O5 | C1 | O1 | H1 | 119.6° | 120.1° |
O5 | C1 | O1 | C7' | 75.3° | 70.0° |
O5 | C1 | C2 | C3 | 57.0° | 57.6° |
O5 | C1 | C2 | N2 | 175.3° | 177.5° |
O5 | C1 | C2 | H2 | 58.1° | 62.4° |
C1 | O5 | C5 | C4 | 55.6° | 61.1° |
C1 | O5 | C5 | C6 | 177.5° | 178.9° |
C1 | O5 | C5 | H5 | 61.0° | 58.8° |
C2 | C1 | O1 | H1 | 118.1° | 120.0° |
C2 | C1 | O1 | C7' | 162.3° | 170.0° |
C1 | C2 | C3 | N2 | 127.4° | 119.9° |
C1 | C2 | C3 | H2 | 115.1° | 119.9° |
C1 | C2 | N2 | H2 | 116.8° | 120.1° |
C1 | C2 | N2 | C7 | 122.7° | 85.0° |
C1 | C2 | N2 | HN2 | 57.3° | 94.9° |
C1 | C2 | C3 | C4 | 52.3° | 57.0° |
C1 | C2 | C3 | O3 | 166.3° | 176.9° |
C1 | C2 | C3 | H3 | 71.6° | 62.9° |
C2 | C1 | O5 | C5 | 60.1° | 61.1° |
O1 | C1 | C2 | C3 | 65.6° | 62.4° |
O1 | C1 | C2 | N2 | 62.1° | 57.5° |
O1 | C1 | C2 | H2 | 179.3° | 177.6° |
O1 | C1 | O5 | C5 | 62.7° | 58.8° |
C1 | O1 | C7' | C1' | 172.1° | 180.0° |
C1 | O1 | C7' | H7' | 67.5° | 60.0° |
C1 | O1 | C7' | H7'A | 51.8° | 60.0° |
H1 | C1 | O1 | C7' | 44.2° | 50.1° |
H1 | C1 | C2 | C3 | 175.4° | 177.6° |
H1 | C1 | C2 | N2 | 57.0° | 62.5° |
H1 | C1 | C2 | H2 | 60.3° | 57.6° |
H1 | C1 | O5 | C5 | 177.6° | 178.9° |
O1 | C7' | C1' | H7' | 120.4° | 120.0° |
O1 | C7' | C1' | H7'A | 120.3° | 120.0° |
O1 | C7' | C1' | C2' | 37.9° | 90.0° |
O1 | C7' | C1' | C3' | 142.0° | 90.3° |
O1 | C7' | H7' | H7'A | 119.0° | 120.0° |
C3 | C2 | N2 | H2 | 117.0° | 120.2° |
C3 | C2 | N2 | C7 | 111.1° | 155.4° |
C3 | C2 | N2 | HN2 | 68.9° | 24.7° |
C2 | C3 | C4 | O3 | 113.3° | 119.9° |
C2 | C3 | C4 | H3 | 123.9° | 119.9° |
C2 | C3 | O3 | H3 | 120.9° | 120.1° |
C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
C2 | C3 | C4 | O4 | 173.3° | 176.9° |
C2 | C3 | C4 | C5 | 48.2° | 57.0° |
C2 | C3 | C4 | H4 | 68.6° | 62.9° |
C2 | N2 | C7 | HN2 | 180.0° | 179.9° |
N2 | C2 | C3 | C4 | 179.7° | 176.9° |
N2 | C2 | C3 | O3 | 66.2° | 63.1° |
N2 | C2 | C3 | H3 | 55.9° | 57.0° |
C2 | N2 | C7 | O7 | 0.7° | 0.0° |
C2 | N2 | C7 | C8 | 179.3° | 180.0° |
H2 | C2 | N2 | C7 | 5.8° | 35.2° |
H2 | C2 | N2 | HN2 | 174.2° | 144.9° |
H2 | C2 | C3 | C4 | 62.8° | 63.0° |
H2 | C2 | C3 | O3 | 51.2° | 57.0° |
H2 | C2 | C3 | H3 | 173.3° | 177.1° |
N2 | C7 | O7 | C8 | 178.6° | 180.0° |
N2 | C7 | C8 | H81 | 178.7° | 0.0° |
N2 | C7 | C8 | H82 | 61.3° | 120.0° |
N2 | C7 | C8 | H83 | 58.7° | 119.9° |
HN2 | N2 | C7 | O7 | 179.3° | 179.9° |
HN2 | N2 | C7 | C8 | 0.7° | 0.1° |
C4 | C3 | O3 | H3 | 121.6° | 120.3° |
C4 | C3 | O3 | HO3 | 62.5° | 60.4° |
C3 | C4 | O4 | C5 | 125.8° | 119.7° |
C3 | C4 | O4 | H4 | 117.2° | 120.2° |
C3 | C4 | C5 | H4 | 116.9° | 119.9° |
C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 174.6° | 177.6° |
C3 | C4 | C5 | O5 | 48.3° | 57.6° |
C3 | C4 | C5 | H5 | 69.0° | 62.4° |
O3 | C3 | C4 | O4 | 73.4° | 63.2° |
O3 | C3 | C4 | C5 | 161.5° | 176.9° |
O3 | C3 | C4 | H4 | 44.7° | 57.0° |
H3 | C3 | O3 | HO3 | 59.1° | 59.9° |
H3 | C3 | C4 | O4 | 49.4° | 57.0° |
H3 | C3 | C4 | C5 | 75.7° | 62.9° |
H3 | C3 | C4 | H4 | 167.5° | 177.2° |
O4 | C4 | C5 | H4 | 118.0° | 120.2° |
O4 | C4 | C5 | C6 | 60.3° | 62.5° |
O4 | C4 | C5 | O5 | 173.4° | 177.5° |
O4 | C4 | C5 | H5 | 56.1° | 57.6° |
C5 | C4 | O4 | HO4 | 54.2° | 60.3° |
C4 | C5 | C6 | O5 | 126.3° | 120.0° |
C4 | C5 | C6 | H5 | 116.4° | 120.0° |
C4 | C5 | O5 | H5 | 116.5° | 120.0° |
C4 | C5 | C6 | O6 | 154.4° | 175.0° |
C4 | C5 | C6 | H61 | 34.5° | 55.0° |
C4 | C5 | C6 | H62 | 85.7° | 65.0° |
H4 | C4 | O4 | HO4 | 62.8° | 59.9° |
H4 | C4 | C5 | C6 | 57.7° | 57.7° |
H4 | C4 | C5 | O5 | 68.6° | 62.3° |
H4 | C4 | C5 | H5 | 174.1° | 177.7° |
C6 | C5 | O5 | H5 | 116.5° | 120.0° |
C5 | C6 | O6 | H61 | 119.9° | 120.0° |
C5 | C6 | O6 | H62 | 119.8° | 120.0° |
C5 | C6 | H61 | H62 | 120.4° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O5 | C5 | C6 | O6 | 79.3° | 65.1° |
O5 | C5 | C6 | H61 | 160.8° | 174.9° |
O5 | C5 | C6 | H62 | 40.6° | 54.9° |
H5 | C5 | C6 | O6 | 38.0° | 54.9° |
H5 | C5 | C6 | H61 | 81.9° | 65.0° |
H5 | C5 | C6 | H62 | 157.8° | 174.9° |
O6 | C6 | H61 | H62 | 120.4° | 120.0° |
H61 | C6 | O6 | HO6 | 60.1° | 60.0° |
H62 | C6 | O6 | HO6 | 60.1° | 60.0° |
O7 | C7 | C8 | H81 | 0.0° | 180.0° |
O7 | C7 | C8 | H82 | 120.0° | 60.0° |
O7 | C7 | C8 | H83 | 120.0° | 60.1° |
C7 | C8 | H81 | H82 | 120.0° | 120.0° |
C7 | C8 | H81 | H83 | 120.0° | 120.0° |
C7 | C8 | H82 | H83 | 120.0° | 120.1° |
H81 | C8 | H82 | H83 | 120.0° | 119.9° |
C7' | C1' | C2' | C3' | 179.9° | 179.7° |
C7' | C1' | C2' | C4' | 178.4° | 179.7° |
C7' | C1' | C2' | H2' | 1.6° | 0.3° |
C7' | C1' | C3' | C5' | 178.5° | 179.7° |
C7' | C1' | C3' | H3' | 1.4° | 0.3° |
C1' | C7' | H7' | H7'A | 119.0° | 120.0° |
C1' | C2' | C4' | H2' | 180.0° | 180.0° |
C2' | C1' | C3' | C5' | 1.4° | 0.0° |
C2' | C1' | C3' | H3' | 178.7° | 180.0° |
C1' | C2' | C4' | C6' | 1.1° | 0.0° |
C1' | C2' | C4' | H4' | 179.0° | 180.0° |
C2' | C1' | C7' | H7' | 82.5° | 30.0° |
C2' | C1' | C7' | H7'A | 158.2° | 150.0° |
C3' | C1' | C2' | C4' | 1.5° | 0.0° |
C3' | C1' | C2' | H2' | 178.5° | 180.0° |
C1' | C3' | C5' | H3' | 180.0° | 179.9° |
C1' | C3' | C5' | C6' | 0.8° | 0.1° |
C1' | C3' | C5' | H5' | 179.2° | 179.9° |
C3' | C1' | C7' | H7' | 97.6° | 149.7° |
C3' | C1' | C7' | H7'A | 21.7° | 29.7° |
C2' | C4' | C6' | H4' | 180.0° | 180.0° |
C2' | C4' | C6' | C5' | 0.5° | 0.0° |
C2' | C4' | C6' | H6' | 179.6° | 180.0° |
H2' | C2' | C4' | C6' | 178.9° | 180.0° |
H2' | C2' | C4' | H4' | 1.0° | 0.0° |
C3' | C5' | C6' | C4' | 0.3° | 0.1° |
C3' | C5' | C6' | H5' | 180.0° | 179.9° |
C3' | C5' | C6' | H6' | 179.7° | 180.0° |
H3' | C3' | C5' | C6' | 179.3° | 180.0° |
H3' | C3' | C5' | H5' | 0.8° | 0.1° |
C4' | C6' | C5' | H6' | 180.0° | 179.9° |
C4' | C6' | C5' | H5' | 179.7° | 179.9° |
H4' | C4' | C6' | C5' | 179.6° | 179.9° |
H4' | C4' | C6' | H6' | 0.4° | 0.0° |
H5' | C5' | C6' | H6' | 0.3° | 0.1° |