BBK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S5 | C1 | sing | 1.82Å | 1.44Å | |
C2 | C1 | sing | 1.53Å | 1.52Å | |
C1 | O1 | sing | 1.43Å | 1.36Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C2 | C3 | sing | 1.53Å | 1.50Å | |
C2 | N2 | sing | 1.46Å | 1.45Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
N2 | C7 | sing | 1.35Å | 1.31Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
C4 | C3 | sing | 1.53Å | 1.51Å | |
C3 | O3 | sing | 1.43Å | 1.40Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | C4 | sing | 1.43Å | 1.39Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C6 | C5 | sing | 1.53Å | 1.51Å | |
C5 | S5 | sing | 1.82Å | 1.42Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | O6 | sing | 1.43Å | 1.41Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H6A | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
O7 | C7 | doub | 1.21Å | 1.19Å | |
C7 | C8 | sing | 1.51Å | 1.50Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H8A | sing | 1.09Å | 1.10Å | |
C8 | H8B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
S5 | C1 | C2 | 114.7° | 108.9° |
S5 | C1 | O1 | 108.5° | 109.6° |
S5 | C1 | H1 | 108.9° | 109.5° |
C1 | S5 | C5 | 115.5° | 102.1° |
C2 | C1 | O1 | 106.7° | 109.6° |
C2 | C1 | H1 | 107.9° | 109.6° |
C1 | C2 | C3 | 104.0° | 110.0° |
C1 | C2 | N2 | 115.1° | 109.4° |
C1 | C2 | H2 | 110.9° | 109.4° |
O1 | C1 | H1 | 110.1° | 109.6° |
C1 | O1 | HO1 | 109.5° | 114.0° |
C3 | C2 | N2 | 103.1° | 109.4° |
C3 | C2 | H2 | 111.2° | 109.4° |
C2 | C3 | C4 | 112.6° | 110.7° |
C2 | C3 | O3 | 111.2° | 109.2° |
C2 | C3 | H3 | 105.7° | 109.2° |
N2 | C2 | H2 | 112.0° | 109.3° |
C2 | N2 | C7 | 130.5° | 120.1° |
C2 | N2 | HN2 | 114.8° | 120.0° |
C7 | N2 | HN2 | 114.7° | 119.9° |
N2 | C7 | O7 | 121.8° | 120.0° |
N2 | C7 | C8 | 117.6° | 120.1° |
C4 | C3 | O3 | 114.3° | 109.2° |
C4 | C3 | H3 | 105.5° | 109.2° |
C3 | C4 | O4 | 110.9° | 109.4° |
C3 | C4 | C5 | 108.1° | 110.0° |
C3 | C4 | H4 | 106.8° | 109.4° |
O3 | C3 | H3 | 106.8° | 109.2° |
C3 | O3 | HO3 | 109.5° | 114.0° |
O4 | C4 | C5 | 115.8° | 109.4° |
O4 | C4 | H4 | 108.2° | 109.4° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C5 | C4 | H4 | 106.7° | 109.4° |
C4 | C5 | C6 | 111.0° | 109.6° |
C4 | C5 | S5 | 114.9° | 108.9° |
C4 | C5 | H5 | 105.2° | 109.6° |
C6 | C5 | S5 | 113.1° | 109.6° |
C6 | C5 | H5 | 105.3° | 109.7° |
C5 | C6 | O6 | 105.2° | 109.4° |
C5 | C6 | H6 | 110.5° | 109.5° |
C5 | C6 | H6A | 110.5° | 109.5° |
S5 | C5 | H5 | 106.3° | 109.5° |
O6 | C6 | H6 | 110.5° | 109.4° |
O6 | C6 | H6A | 110.5° | 109.4° |
C6 | O6 | HO6 | 109.5° | 114.0° |
H6 | C6 | H6A | 109.5° | 109.5° |
O7 | C7 | C8 | 120.6° | 120.0° |
C7 | C8 | H8 | 109.5° | 109.5° |
C7 | C8 | H8A | 109.5° | 109.5° |
C7 | C8 | H8B | 109.5° | 109.5° |
H8 | C8 | H8A | 109.5° | 109.5° |
H8 | C8 | H8B | 109.5° | 109.4° |
H8A | C8 | H8B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S5 | C1 | C2 | O1 | 120.2° | 119.9° |
S5 | C1 | C2 | H1 | 121.5° | 119.8° |
S5 | C1 | O1 | H1 | 119.1° | 120.2° |
S5 | C1 | O1 | HO1 | 180.0° | 60.2° |
S5 | C1 | C2 | C3 | 56.6° | 63.1° |
S5 | C1 | C2 | N2 | 168.6° | 176.7° |
S5 | C1 | C2 | H2 | 63.0° | 57.0° |
C1 | S5 | C5 | C4 | 44.3° | 53.2° |
C1 | S5 | C5 | C6 | 173.3° | 173.0° |
C1 | S5 | C5 | H5 | 71.6° | 66.6° |
C2 | C1 | O1 | H1 | 116.8° | 120.3° |
C2 | C1 | O1 | HO1 | 55.9° | 179.7° |
C1 | C2 | C3 | N2 | 120.4° | 120.2° |
C1 | C2 | C3 | H2 | 119.4° | 120.2° |
C1 | C2 | N2 | H2 | 127.8° | 119.8° |
C1 | C2 | N2 | C7 | 53.2° | 85.0° |
C1 | C2 | N2 | HN2 | 126.8° | 95.0° |
C1 | C2 | C3 | C4 | 62.7° | 70.7° |
C1 | C2 | C3 | O3 | 167.6° | 169.0° |
C1 | C2 | C3 | H3 | 52.0° | 49.6° |
C2 | C1 | S5 | C5 | 50.0° | 53.2° |
O1 | C1 | C2 | C3 | 63.6° | 56.8° |
O1 | C1 | C2 | N2 | 48.4° | 63.4° |
O1 | C1 | C2 | H2 | 176.8° | 176.9° |
O1 | C1 | S5 | C5 | 69.2° | 66.7° |
H1 | C1 | O1 | HO1 | 61.0° | 60.0° |
H1 | C1 | C2 | C3 | 178.2° | 177.1° |
H1 | C1 | C2 | N2 | 69.8° | 56.9° |
H1 | C1 | C2 | H2 | 58.5° | 62.8° |
H1 | C1 | S5 | C5 | 171.0° | 173.1° |
C3 | C2 | N2 | H2 | 119.7° | 119.7° |
C3 | C2 | N2 | C7 | 165.7° | 154.5° |
C3 | C2 | N2 | HN2 | 14.3° | 25.5° |
C2 | C3 | C4 | O3 | 128.2° | 120.3° |
C2 | C3 | C4 | H3 | 114.8° | 120.3° |
C2 | C3 | O3 | H3 | 114.8° | 119.4° |
C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
C2 | C3 | C4 | O4 | 68.4° | 49.5° |
C2 | C3 | C4 | C5 | 59.4° | 70.6° |
C2 | C3 | C4 | H4 | 173.9° | 169.2° |
C2 | N2 | C7 | HN2 | 180.0° | 180.0° |
N2 | C2 | C3 | C4 | 176.9° | 169.2° |
N2 | C2 | C3 | O3 | 47.2° | 48.8° |
N2 | C2 | C3 | H3 | 68.4° | 70.6° |
C2 | N2 | C7 | O7 | 68.7° | 0.1° |
C2 | N2 | C7 | C8 | 113.0° | 180.0° |
H2 | C2 | N2 | C7 | 74.6° | 34.8° |
H2 | C2 | N2 | HN2 | 105.4° | 145.2° |
H2 | C2 | C3 | C4 | 56.7° | 49.5° |
H2 | C2 | C3 | O3 | 73.0° | 70.8° |
H2 | C2 | C3 | H3 | 171.4° | 169.8° |
N2 | C7 | O7 | C8 | 178.2° | 179.9° |
N2 | C7 | C8 | H8 | 178.3° | 0.0° |
N2 | C7 | C8 | H8A | 58.3° | 120.0° |
N2 | C7 | C8 | H8B | 61.7° | 120.0° |
HN2 | N2 | C7 | O7 | 111.3° | 180.0° |
HN2 | N2 | C7 | C8 | 67.0° | 0.0° |
C4 | C3 | O3 | H3 | 116.3° | 119.4° |
C4 | C3 | O3 | HO3 | 51.1° | 58.7° |
C3 | C4 | O4 | C5 | 123.5° | 120.5° |
C3 | C4 | O4 | H4 | 116.9° | 119.8° |
C3 | C4 | C5 | H4 | 114.6° | 120.2° |
C3 | C4 | O4 | HO4 | 180.0° | 174.1° |
C3 | C4 | C5 | C6 | 177.5° | 177.2° |
C3 | C4 | C5 | S5 | 47.5° | 63.0° |
C3 | C4 | C5 | H5 | 69.1° | 56.8° |
O3 | C3 | C4 | O4 | 59.8° | 70.9° |
O3 | C3 | C4 | C5 | 172.4° | 169.0° |
O3 | C3 | C4 | H4 | 57.9° | 48.9° |
H3 | C3 | O3 | HO3 | 65.1° | 60.6° |
H3 | C3 | C4 | O4 | 176.8° | 169.8° |
H3 | C3 | C4 | C5 | 55.4° | 49.7° |
H3 | C3 | C4 | H4 | 59.1° | 70.5° |
O4 | C4 | C5 | H4 | 120.5° | 119.7° |
O4 | C4 | C5 | C6 | 52.5° | 62.7° |
O4 | C4 | C5 | S5 | 77.4° | 57.1° |
O4 | C4 | C5 | H5 | 165.9° | 176.9° |
C5 | C4 | O4 | HO4 | 56.5° | 65.4° |
C4 | C5 | C6 | S5 | 130.9° | 119.4° |
C4 | C5 | C6 | H5 | 113.4° | 120.3° |
C4 | C5 | S5 | H5 | 116.0° | 119.8° |
C4 | C5 | C6 | O6 | 80.1° | 55.5° |
C4 | C5 | C6 | H6 | 39.3° | 64.4° |
C4 | C5 | C6 | H6A | 160.6° | 175.5° |
H4 | C4 | O4 | HO4 | 63.2° | 54.3° |
H4 | C4 | C5 | C6 | 68.0° | 57.0° |
H4 | C4 | C5 | S5 | 162.1° | 176.9° |
H4 | C4 | C5 | H5 | 45.5° | 63.4° |
C6 | C5 | S5 | H5 | 115.1° | 120.4° |
C5 | C6 | O6 | H6 | 119.3° | 120.0° |
C5 | C6 | O6 | H6A | 119.4° | 120.0° |
C5 | C6 | H6 | H6A | 122.0° | 120.1° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
S5 | C5 | C6 | O6 | 149.0° | 174.9° |
S5 | C5 | C6 | H6 | 91.7° | 55.0° |
S5 | C5 | C6 | H6A | 29.7° | 65.1° |
H5 | C5 | C6 | O6 | 33.3° | 64.8° |
H5 | C5 | C6 | H6 | 152.7° | 175.3° |
H5 | C5 | C6 | H6A | 86.0° | 55.2° |
O6 | C6 | H6 | H6A | 121.9° | 120.0° |
H6 | C6 | O6 | HO6 | 60.7° | 60.0° |
H6A | C6 | O6 | HO6 | 60.6° | 60.0° |
O7 | C7 | C8 | H8 | 0.0° | 180.0° |
O7 | C7 | C8 | H8A | 120.0° | 60.0° |
O7 | C7 | C8 | H8B | 120.0° | 60.0° |
C7 | C8 | H8 | H8A | 120.0° | 120.0° |
C7 | C8 | H8 | H8B | 120.0° | 120.0° |
C7 | C8 | H8A | H8B | 120.0° | 120.0° |
H8 | C8 | H8A | H8B | 120.0° | 119.9° |