7K2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3A | C3A | sing | 1.43Å | 1.46Å | |
C2A | C3A | sing | 1.53Å | 1.50Å | |
C2A | N | sing | 1.47Å | 1.49Å | |
C3A | C4A | sing | 1.53Å | 1.51Å | |
N | C1A | sing | 1.47Å | 1.49Å | |
C4A | O4A | sing | 1.43Å | 1.40Å | |
C4A | C5A | sing | 1.53Å | 1.54Å | |
C1A | C5A | sing | 1.53Å | 1.56Å | |
C5A | C6A | sing | 1.53Å | 1.50Å | |
C6A | S1 | sing | 1.81Å | 1.79Å | |
S1 | C1 | sing | 1.81Å | 1.81Å | |
C1 | O5 | sing | 1.43Å | 1.43Å | |
C1 | C2 | sing | 1.53Å | 1.54Å | |
O5 | C5 | sing | 1.43Å | 1.44Å | |
C2 | O2 | sing | 1.43Å | 1.46Å | |
C2 | C3 | sing | 1.53Å | 1.55Å | |
C5 | C6 | sing | 1.53Å | 1.56Å | |
C5 | C4 | sing | 1.53Å | 1.55Å | |
C3 | C4 | sing | 1.53Å | 1.50Å | |
C3 | O3 | sing | 1.43Å | 1.40Å | |
C4 | O4 | sing | 1.43Å | 1.47Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C6A | H12 | sing | 1.09Å | 1.10Å | |
C6A | H13 | sing | 1.09Å | 1.10Å | |
C5A | H14 | sing | 1.09Å | 1.10Å | |
C1A | H15 | sing | 1.09Å | 1.10Å | |
C1A | H16 | sing | 1.09Å | 1.10Å | |
N | H17 | sing | 1.01Å | 1.00Å | |
C2A | H19 | sing | 1.09Å | 1.10Å | |
C2A | H20 | sing | 1.09Å | 1.10Å | |
C3A | H21 | sing | 1.09Å | 1.10Å | |
O3A | H22 | sing | 0.97Å | 0.95Å | |
C4A | H23 | sing | 1.09Å | 1.10Å | |
O4A | H24 | sing | 0.97Å | 0.95Å | |
C6 | O6 | sing | 1.43Å | 1.79Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3A | C3A | C2A | 106.8° | 109.5° |
O3A | C3A | C4A | 110.4° | 109.5° |
O3A | C3A | H21 | 109.6° | 109.6° |
C3A | O3A | H22 | 109.5° | 114.0° |
C3A | C2A | N | 112.4° | 109.5° |
C2A | C3A | C4A | 111.9° | 109.3° |
C3A | C2A | H19 | 108.8° | 109.5° |
C3A | C2A | H20 | 108.7° | 109.5° |
C2A | C3A | H21 | 109.0° | 109.5° |
C2A | N | C1A | 112.0° | 111.2° |
C2A | N | H17 | 108.8° | 111.0° |
N | C2A | H19 | 108.7° | 109.5° |
N | C2A | H20 | 108.7° | 109.4° |
C3A | C4A | O4A | 111.1° | 109.5° |
C3A | C4A | C5A | 110.6° | 109.1° |
C4A | C3A | H21 | 109.0° | 109.5° |
C3A | C4A | H23 | 108.1° | 109.5° |
N | C1A | C5A | 112.0° | 109.5° |
N | C1A | H15 | 108.9° | 109.5° |
N | C1A | H16 | 108.8° | 109.5° |
C1A | N | H17 | 108.8° | 111.0° |
O4A | C4A | C5A | 109.8° | 109.6° |
O4A | C4A | H23 | 109.5° | 109.5° |
C4A | O4A | H24 | 109.5° | 114.0° |
C4A | C5A | C1A | 108.1° | 109.3° |
C4A | C5A | C6A | 112.5° | 109.5° |
C4A | C5A | H14 | 109.1° | 109.5° |
C5A | C4A | H23 | 107.7° | 109.5° |
C1A | C5A | C6A | 108.8° | 109.5° |
C1A | C5A | H14 | 108.8° | 109.5° |
C5A | C1A | H15 | 108.8° | 109.4° |
C5A | C1A | H16 | 108.8° | 109.4° |
C5A | C6A | S1 | 116.1° | 109.5° |
C5A | C6A | H12 | 107.8° | 109.5° |
C5A | C6A | H13 | 107.8° | 109.5° |
C6A | C5A | H14 | 109.5° | 109.5° |
C6A | S1 | C1 | 101.0° | 103.0° |
S1 | C6A | H12 | 107.8° | 109.5° |
S1 | C6A | H13 | 107.8° | 109.5° |
S1 | C1 | O5 | 115.6° | 109.5° |
S1 | C1 | C2 | 107.6° | 109.5° |
S1 | C1 | H1 | 105.0° | 109.5° |
O5 | C1 | C2 | 111.5° | 109.4° |
C1 | O5 | C5 | 114.8° | 114.1° |
O5 | C1 | H1 | 109.0° | 109.5° |
C1 | C2 | O2 | 106.9° | 109.5° |
C1 | C2 | C3 | 109.3° | 109.2° |
C1 | C2 | H2 | 110.6° | 109.6° |
C2 | C1 | H1 | 107.7° | 109.5° |
O5 | C5 | C6 | 105.1° | 109.4° |
O5 | C5 | C4 | 114.0° | 109.4° |
O5 | C5 | H5 | 108.0° | 109.5° |
O2 | C2 | C3 | 107.6° | 109.5° |
C2 | O2 | HO2 | 109.5° | 114.0° |
O2 | C2 | H2 | 111.9° | 109.5° |
C2 | C3 | C4 | 108.5° | 109.0° |
C2 | C3 | O3 | 111.5° | 109.5° |
C3 | C2 | H2 | 110.4° | 109.5° |
C2 | C3 | H3 | 108.3° | 109.5° |
C6 | C5 | C4 | 115.9° | 109.5° |
C6 | C5 | H5 | 106.6° | 109.5° |
C5 | C6 | H61 | 110.4° | 109.5° |
C5 | C6 | H62 | 110.3° | 109.4° |
C5 | C6 | O6 | 105.9° | 109.5° |
C5 | C4 | C3 | 112.7° | 109.2° |
C5 | C4 | O4 | 104.0° | 109.5° |
C5 | C4 | H4 | 109.7° | 109.6° |
C4 | C5 | H5 | 106.7° | 109.5° |
C4 | C3 | O3 | 109.2° | 109.6° |
C3 | C4 | O4 | 109.1° | 109.5° |
C4 | C3 | H3 | 108.9° | 109.6° |
C3 | C4 | H4 | 110.4° | 109.4° |
O3 | C3 | H3 | 110.4° | 109.6° |
C3 | O3 | HO3 | 109.5° | 114.0° |
O4 | C4 | H4 | 110.8° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
H61 | C6 | H62 | 109.5° | 109.4° |
H61 | C6 | O6 | 110.3° | 109.5° |
H62 | C6 | O6 | 110.4° | 109.5° |
H12 | C6A | H13 | 109.5° | 109.4° |
H15 | C1A | H16 | 109.5° | 109.4° |
H19 | C2A | H20 | 109.5° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3A | C3A | C2A | C4A | 120.9° | 119.9° |
O3A | C3A | C2A | H21 | 118.4° | 120.2° |
O3A | C3A | C2A | N | 175.7° | 179.1° |
O3A | C3A | C4A | H21 | 120.5° | 120.1° |
O3A | C3A | C4A | O4A | 61.6° | 62.5° |
O3A | C3A | C4A | C5A | 176.3° | 177.5° |
O3A | C3A | C2A | H19 | 55.3° | 60.9° |
O3A | C3A | C2A | H20 | 63.9° | 59.1° |
O3A | C3A | C4A | H23 | 58.6° | 57.6° |
C3A | C2A | N | H19 | 120.4° | 120.0° |
C3A | C2A | N | H20 | 120.4° | 120.0° |
C2A | C3A | C4A | H21 | 120.7° | 120.0° |
C3A | C2A | N | C1A | 53.2° | 61.7° |
C2A | C3A | C4A | O4A | 179.7° | 177.6° |
C2A | C3A | C4A | C5A | 57.5° | 57.6° |
C3A | C2A | N | H17 | 173.6° | 174.1° |
C3A | C2A | H19 | H20 | 118.7° | 120.0° |
C2A | C3A | O3A | H22 | 180.0° | 60.1° |
C2A | C3A | C4A | H23 | 60.2° | 62.3° |
N | C2A | C3A | C4A | 54.7° | 59.2° |
C2A | N | C1A | H17 | 120.4° | 124.1° |
C2A | N | C1A | C5A | 54.7° | 61.7° |
C2A | N | C1A | H15 | 65.7° | 178.2° |
C2A | N | C1A | H16 | 175.0° | 58.3° |
N | C2A | H19 | H20 | 118.7° | 119.9° |
N | C2A | C3A | H21 | 65.9° | 60.8° |
C3A | C4A | O4A | C5A | 122.6° | 119.7° |
C3A | C4A | O4A | H23 | 119.3° | 120.1° |
C3A | C4A | C5A | H23 | 117.9° | 119.9° |
C3A | C4A | C5A | C1A | 57.0° | 57.6° |
C3A | C4A | C5A | C6A | 177.2° | 177.6° |
C3A | C4A | C5A | H14 | 61.1° | 62.4° |
C4A | C3A | C2A | H19 | 65.7° | 179.2° |
C4A | C3A | C2A | H20 | 175.2° | 60.8° |
C4A | C3A | O3A | H22 | 58.2° | 179.9° |
C3A | C4A | O4A | H24 | 180.0° | 60.0° |
N | C1A | C5A | C4A | 56.2° | 59.2° |
N | C1A | C5A | H15 | 120.4° | 120.0° |
N | C1A | C5A | H16 | 120.4° | 120.0° |
N | C1A | C5A | C6A | 178.7° | 179.1° |
N | C1A | C5A | H14 | 62.1° | 60.8° |
N | C1A | H15 | H16 | 118.8° | 120.0° |
C1A | N | C2A | H19 | 67.3° | 178.2° |
C1A | N | C2A | H20 | 173.6° | 58.2° |
O4A | C4A | C5A | H23 | 119.1° | 120.2° |
O4A | C4A | C5A | C1A | 179.9° | 177.5° |
O4A | C4A | C5A | C6A | 59.9° | 62.5° |
O4A | C4A | C5A | H14 | 61.8° | 57.6° |
O4A | C4A | C3A | H21 | 59.0° | 57.6° |
C4A | C5A | C1A | C6A | 122.5° | 120.0° |
C4A | C5A | C1A | H14 | 118.3° | 119.9° |
C4A | C5A | C6A | H14 | 121.4° | 120.0° |
C4A | C5A | C6A | S1 | 169.0° | 175.1° |
C4A | C5A | C6A | H12 | 48.0° | 64.9° |
C4A | C5A | C6A | H13 | 70.1° | 55.0° |
C4A | C5A | C1A | H15 | 64.2° | 179.2° |
C4A | C5A | C1A | H16 | 176.5° | 60.9° |
C5A | C4A | C3A | H21 | 63.2° | 62.4° |
C5A | C4A | O4A | H24 | 57.4° | 179.7° |
C1A | C5A | C6A | H14 | 118.8° | 120.1° |
C1A | C5A | C6A | S1 | 71.3° | 65.1° |
C1A | C5A | C6A | H12 | 167.8° | 54.9° |
C1A | C5A | C6A | H13 | 49.7° | 174.9° |
C5A | C1A | H15 | H16 | 118.9° | 119.9° |
C5A | C1A | N | H17 | 175.0° | 174.1° |
C1A | C5A | C4A | H23 | 60.9° | 62.3° |
C5A | C6A | S1 | H12 | 121.0° | 120.0° |
C5A | C6A | S1 | H13 | 120.9° | 120.1° |
C5A | C6A | S1 | C1 | 97.8° | 180.0° |
C5A | C6A | H12 | H13 | 117.0° | 120.1° |
C6A | C5A | C1A | H15 | 58.3° | 60.9° |
C6A | C5A | C1A | H16 | 61.0° | 59.1° |
C6A | C5A | C4A | H23 | 59.3° | 57.7° |
C6A | S1 | C1 | O5 | 65.7° | 70.0° |
C6A | S1 | C1 | C2 | 168.9° | 170.0° |
C6A | S1 | C1 | H1 | 54.4° | 50.0° |
S1 | C6A | H12 | H13 | 117.0° | 120.0° |
S1 | C6A | C5A | H14 | 47.5° | 55.0° |
S1 | C1 | O5 | C2 | 123.3° | 120.0° |
S1 | C1 | O5 | H1 | 117.9° | 120.0° |
S1 | C1 | C2 | H1 | 112.7° | 120.0° |
S1 | C1 | O5 | C5 | 68.6° | 178.9° |
S1 | C1 | C2 | O2 | 175.7° | 62.5° |
S1 | C1 | C2 | C3 | 68.1° | 177.6° |
S1 | C1 | C2 | H2 | 53.7° | 57.7° |
C1 | S1 | C6A | H12 | 23.2° | 60.0° |
C1 | S1 | C6A | H13 | 141.3° | 59.9° |
O5 | C1 | C2 | H1 | 119.6° | 120.0° |
O5 | C1 | C2 | O2 | 56.6° | 177.5° |
O5 | C1 | C2 | C3 | 59.6° | 57.6° |
C1 | O5 | C5 | C6 | 176.0° | 58.9° |
C1 | O5 | C5 | C4 | 48.0° | 61.2° |
O5 | C1 | C2 | H2 | 178.6° | 62.3° |
C1 | O5 | C5 | H5 | 70.4° | 178.8° |
C2 | C1 | O5 | C5 | 54.7° | 61.2° |
C1 | C2 | O2 | C3 | 117.3° | 119.7° |
C1 | C2 | O2 | H2 | 121.2° | 120.2° |
C1 | C2 | C3 | H2 | 121.9° | 119.9° |
C1 | C2 | C3 | C4 | 58.2° | 56.9° |
C1 | C2 | C3 | O3 | 178.5° | 62.9° |
C1 | C2 | O2 | HO2 | 180.0° | 60.4° |
C1 | C2 | C3 | H3 | 59.9° | 176.8° |
O5 | C5 | C6 | C4 | 126.9° | 120.0° |
O5 | C5 | C6 | H5 | 114.5° | 120.0° |
O5 | C5 | C4 | H5 | 119.1° | 120.0° |
O5 | C5 | C4 | C3 | 47.4° | 57.6° |
O5 | C5 | C4 | O4 | 165.4° | 62.3° |
O5 | C5 | C4 | H4 | 76.0° | 177.5° |
O5 | C5 | C6 | H61 | 57.6° | 173.3° |
O5 | C5 | C6 | H62 | 178.7° | 53.4° |
C5 | O5 | C1 | H1 | 173.5° | 58.8° |
O5 | C5 | C6 | O6 | 61.8° | 66.6° |
O2 | C2 | C3 | H2 | 122.3° | 120.1° |
O2 | C2 | C3 | C4 | 57.5° | 176.9° |
O2 | C2 | C3 | O3 | 62.7° | 57.0° |
O2 | C2 | C3 | H3 | 175.6° | 63.2° |
O2 | C2 | C1 | H1 | 63.0° | 57.5° |
C2 | C3 | C4 | C5 | 52.2° | 57.0° |
C2 | C3 | C4 | O3 | 121.7° | 119.8° |
C2 | C3 | C4 | H3 | 117.7° | 119.9° |
C2 | C3 | O3 | H3 | 120.5° | 120.2° |
C2 | C3 | C4 | O4 | 167.2° | 63.0° |
C3 | C2 | O2 | HO2 | 62.7° | 179.9° |
C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
C2 | C3 | C4 | H4 | 70.8° | 177.0° |
C3 | C2 | C1 | H1 | 179.2° | 62.4° |
C6 | C5 | C4 | H5 | 118.6° | 120.1° |
C6 | C5 | C4 | C3 | 169.7° | 62.4° |
C6 | C5 | C4 | O4 | 72.3° | 177.7° |
C6 | C5 | C4 | H4 | 46.3° | 57.5° |
C5 | C6 | H61 | H62 | 121.6° | 119.9° |
C5 | C6 | H61 | O6 | 116.7° | 120.1° |
C5 | C6 | H62 | O6 | 116.7° | 120.1° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
C5 | C4 | C3 | O4 | 115.0° | 119.9° |
C5 | C4 | C3 | H4 | 123.0° | 120.0° |
C5 | C4 | C3 | O3 | 173.9° | 62.9° |
C5 | C4 | O4 | H4 | 117.8° | 120.3° |
C5 | C4 | C3 | H3 | 65.5° | 176.8° |
C5 | C4 | O4 | HO4 | 180.0° | 179.7° |
C4 | C5 | C6 | H61 | 175.5° | 53.4° |
C4 | C5 | C6 | H62 | 54.4° | 66.6° |
C4 | C5 | C6 | O6 | 65.0° | 173.4° |
C4 | C3 | O3 | H3 | 119.7° | 120.3° |
C3 | C4 | O4 | H4 | 121.7° | 120.0° |
C4 | C3 | C2 | H2 | 179.8° | 63.0° |
C4 | C3 | O3 | HO3 | 60.2° | 179.5° |
C3 | C4 | O4 | HO4 | 59.5° | 60.0° |
C3 | C4 | C5 | H5 | 71.7° | 177.6° |
O3 | C3 | C4 | O4 | 71.1° | 177.2° |
O3 | C3 | C2 | H2 | 59.6° | 177.1° |
O3 | C3 | C4 | H4 | 50.9° | 57.1° |
O4 | C4 | C3 | H3 | 49.5° | 56.9° |
O4 | C4 | C5 | H5 | 46.3° | 57.7° |
HO2 | O2 | C2 | H2 | 58.7° | 59.8° |
H2 | C2 | C3 | H3 | 62.1° | 56.9° |
H2 | C2 | C1 | H1 | 59.0° | 177.7° |
H3 | C3 | O3 | HO3 | 59.6° | 60.2° |
H3 | C3 | C4 | H4 | 171.5° | 63.2° |
H4 | C4 | O4 | HO4 | 62.2° | 60.0° |
H4 | C4 | C5 | H5 | 164.9° | 62.5° |
H5 | C5 | C6 | H61 | 56.9° | 66.7° |
H5 | C5 | C6 | H62 | 64.2° | 173.4° |
H5 | C5 | C6 | O6 | 176.3° | 53.3° |
H61 | C6 | H62 | O6 | 121.6° | 120.0° |
H61 | C6 | O6 | HO6 | 60.6° | 60.0° |
H62 | C6 | O6 | HO6 | 60.5° | 60.0° |
H12 | C6A | C5A | H14 | 73.5° | 175.0° |
H13 | C6A | C5A | H14 | 168.5° | 65.0° |
H14 | C5A | C1A | H15 | 177.5° | 59.3° |
H14 | C5A | C1A | H16 | 58.2° | 179.2° |
H14 | C5A | C4A | H23 | 179.0° | 177.8° |
H15 | C1A | N | H17 | 54.7° | 54.1° |
H16 | C1A | N | H17 | 64.6° | 65.8° |
H17 | N | C2A | H19 | 53.1° | 54.1° |
H17 | N | C2A | H20 | 66.0° | 65.9° |
H19 | C2A | C3A | H21 | 173.7° | 59.3° |
H20 | C2A | C3A | H21 | 54.5° | 179.3° |
H21 | C3A | O3A | H22 | 62.0° | 60.1° |
H21 | C3A | C4A | H23 | 179.1° | 177.7° |
H23 | C4A | O4A | H24 | 60.7° | 60.1° |