Q4Z
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3 | C3 | sing | 1.43Å | 1.42Å | |
O4 | C4 | sing | 1.43Å | 1.42Å | |
C3 | C4 | sing | 1.52Å | 1.52Å | |
C3 | C2 | sing | 1.52Å | 1.52Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C2 | N2 | sing | 1.48Å | 1.49Å | |
C2 | C1 | sing | 1.53Å | 1.48Å | |
N2 | C7 | doub | 1.29Å | 1.39Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C5 | O5 | sing | 1.42Å | 1.45Å | |
C7 | C8 | sing | 1.51Å | 1.49Å | |
C7 | O1 | sing | 1.35Å | 1.41Å | |
C1 | O5 | sing | 1.40Å | 1.42Å | |
C1 | O1 | sing | 1.44Å | 1.47Å | |
C6 | O6 | sing | 1.43Å | 1.45Å | |
O02 | S02 | doub | 1.45Å | 1.42Å | |
O6 | S02 | sing | 1.52Å | 1.57Å | |
S02 | O03 | doub | 1.45Å | 1.45Å | |
S02 | O01 | sing | 1.45Å | 1.44Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H9 | sing | 1.09Å | 1.10Å | |
C8 | H10 | sing | 1.09Å | 1.10Å | |
C8 | H11 | sing | 1.09Å | 1.10Å | |
N2 | H12 | sing | 0.97Å | 1.00Å | |
O3 | H14 | sing | 0.97Å | 0.95Å | |
O4 | H15 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3 | C3 | C4 | 109.1° | 109.0° |
O3 | C3 | C2 | 109.8° | 109.0° |
O3 | C3 | H3 | 110.4° | 108.9° |
C3 | O3 | H14 | 109.5° | 114.0° |
O4 | C4 | C3 | 107.1° | 109.7° |
O4 | C4 | C5 | 107.8° | 109.7° |
O4 | C4 | H4 | 111.4° | 109.8° |
C4 | O4 | H15 | 109.5° | 114.0° |
C4 | C3 | C2 | 109.7° | 111.9° |
C3 | C4 | C5 | 110.5° | 108.4° |
C4 | C3 | H3 | 109.0° | 109.0° |
C3 | C4 | H4 | 110.1° | 109.7° |
C3 | C2 | N2 | 107.6° | 108.1° |
C3 | C2 | C1 | 110.8° | 113.8° |
C3 | C2 | H2 | 111.1° | 111.3° |
C2 | C3 | H3 | 108.9° | 109.0° |
C4 | C5 | C6 | 111.7° | 109.7° |
C4 | C5 | O5 | 112.6° | 108.2° |
C5 | C4 | H4 | 109.9° | 109.6° |
C4 | C5 | H5 | 108.0° | 109.7° |
N2 | C2 | C1 | 103.5° | 101.4° |
C2 | N2 | C7 | 108.6° | 108.1° |
N2 | C2 | H2 | 111.7° | 111.0° |
C2 | N2 | H12 | 125.7° | 125.9° |
C2 | C1 | O5 | 122.8° | 116.3° |
C2 | C1 | O1 | 104.3° | 101.9° |
C2 | C1 | H1 | 106.0° | 108.3° |
C1 | C2 | H2 | 111.8° | 110.9° |
N2 | C7 | C8 | 126.2° | 123.0° |
N2 | C7 | O1 | 108.9° | 114.0° |
C7 | N2 | H12 | 125.7° | 125.9° |
C6 | C5 | O5 | 107.1° | 109.7° |
C5 | C6 | O6 | 106.5° | 109.5° |
C6 | C5 | H5 | 108.2° | 109.7° |
C5 | C6 | H6 | 110.2° | 109.5° |
C5 | C6 | H7 | 110.2° | 109.4° |
C5 | O5 | C1 | 116.0° | 118.0° |
O5 | C5 | H5 | 109.0° | 109.8° |
C8 | C7 | O1 | 125.0° | 123.0° |
C7 | C8 | H9 | 109.5° | 109.4° |
C7 | C8 | H10 | 109.5° | 109.5° |
C7 | C8 | H11 | 109.5° | 109.5° |
C7 | O1 | C1 | 108.1° | 106.7° |
O5 | C1 | O1 | 110.0° | 112.5° |
O5 | C1 | H1 | 106.7° | 108.8° |
O1 | C1 | H1 | 106.1° | 108.7° |
C6 | O6 | S02 | 118.2° | 114.0° |
O6 | C6 | H6 | 110.2° | 109.4° |
O6 | C6 | H7 | 110.2° | 109.5° |
O02 | S02 | O6 | 105.8° | 106.7° |
O02 | S02 | O03 | 110.7° | 112.0° |
O02 | S02 | O01 | 116.5° | 112.1° |
O6 | S02 | O03 | 106.5° | 106.7° |
O6 | S02 | O01 | 104.1° | 106.8° |
O03 | S02 | O01 | 112.3° | 112.1° |
H6 | C6 | H7 | 109.5° | 109.4° |
H9 | C8 | H10 | 109.5° | 109.5° |
H9 | C8 | H11 | 109.5° | 109.4° |
H10 | C8 | H11 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | C3 | C4 | O4 | 62.4° | 63.5° |
O3 | C3 | C4 | C2 | 120.3° | 120.6° |
O3 | C3 | C4 | H3 | 120.6° | 118.8° |
O3 | C3 | C2 | H3 | 121.0° | 118.8° |
O3 | C3 | C4 | C5 | 179.6° | 176.8° |
O3 | C3 | C2 | N2 | 78.9° | 86.9° |
O3 | C3 | C2 | C1 | 168.6° | 161.3° |
O3 | C3 | C2 | H2 | 43.6° | 35.2° |
O3 | C3 | C4 | H4 | 58.8° | 57.1° |
O4 | C4 | C3 | C5 | 117.2° | 119.7° |
O4 | C4 | C3 | H4 | 121.3° | 120.6° |
O4 | C4 | C3 | C2 | 177.2° | 175.9° |
O4 | C4 | C5 | H4 | 121.7° | 120.6° |
O4 | C4 | C5 | C6 | 67.3° | 57.7° |
O4 | C4 | C5 | O5 | 172.1° | 177.4° |
O4 | C4 | C3 | H3 | 58.1° | 55.3° |
O4 | C4 | C5 | H5 | 51.6° | 62.8° |
C4 | C3 | C2 | H3 | 119.2° | 120.6° |
C3 | C4 | C5 | H4 | 121.7° | 119.7° |
C4 | C3 | C2 | N2 | 161.3° | 152.5° |
C4 | C3 | C2 | C1 | 48.7° | 40.7° |
C3 | C4 | C5 | C6 | 176.0° | 177.4° |
C3 | C4 | C5 | O5 | 55.4° | 62.9° |
C4 | C3 | C2 | H2 | 76.2° | 85.4° |
C3 | C4 | C5 | H5 | 65.1° | 56.9° |
C4 | C3 | O3 | H14 | 180.0° | 60.0° |
C3 | C4 | O4 | H15 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 60.1° | 56.2° |
C3 | C2 | N2 | C1 | 117.3° | 119.9° |
C3 | C2 | N2 | H2 | 122.2° | 122.3° |
C3 | C2 | C1 | H2 | 124.6° | 126.3° |
C3 | C2 | N2 | C7 | 96.5° | 103.3° |
C3 | C2 | C1 | O5 | 36.1° | 32.5° |
C3 | C2 | C1 | O1 | 89.6° | 90.2° |
C3 | C2 | C1 | H1 | 158.7° | 155.3° |
C2 | C3 | C4 | H4 | 61.5° | 63.5° |
C3 | C2 | N2 | H12 | 83.5° | 76.8° |
C2 | C3 | O3 | H14 | 59.8° | 177.7° |
C4 | C5 | C6 | O5 | 123.8° | 118.7° |
C4 | C5 | C6 | H5 | 118.8° | 120.6° |
C4 | C5 | O5 | H5 | 119.9° | 119.7° |
C4 | C5 | O5 | C1 | 39.7° | 57.6° |
C4 | C5 | C6 | O6 | 177.9° | 175.0° |
C5 | C4 | C3 | H3 | 59.0° | 64.5° |
C4 | C5 | C6 | H6 | 58.4° | 55.0° |
C4 | C5 | C6 | H7 | 62.6° | 65.0° |
C5 | C4 | O4 | H15 | 61.1° | 61.0° |
N2 | C2 | C1 | H2 | 120.4° | 117.9° |
C2 | N2 | C7 | H12 | 180.0° | 179.9° |
C2 | N2 | C7 | C8 | 173.0° | 179.9° |
C2 | N2 | C7 | O1 | 7.3° | 0.0° |
N2 | C2 | C1 | O5 | 151.2° | 148.3° |
N2 | C2 | C1 | O1 | 25.5° | 25.6° |
N2 | C2 | C1 | H1 | 86.3° | 88.9° |
N2 | C2 | C3 | H3 | 42.1° | 31.9° |
C1 | C2 | N2 | C7 | 20.8° | 16.6° |
C2 | C1 | O5 | C5 | 31.8° | 42.6° |
C2 | C1 | O1 | C7 | 22.3° | 26.8° |
C2 | C1 | O5 | O1 | 123.0° | 117.0° |
C2 | C1 | O5 | H1 | 122.3° | 122.6° |
C2 | C1 | O1 | H1 | 111.7° | 114.2° |
C1 | C2 | C3 | H3 | 70.4° | 79.9° |
C1 | C2 | N2 | H12 | 159.2° | 163.3° |
N2 | C7 | C8 | O1 | 179.7° | 179.9° |
N2 | C7 | O1 | C1 | 9.5° | 18.1° |
C7 | N2 | C2 | H2 | 141.3° | 134.4° |
N2 | C7 | C8 | H9 | 179.7° | 180.0° |
N2 | C7 | C8 | H10 | 59.7° | 60.0° |
N2 | C7 | C8 | H11 | 60.3° | 60.0° |
C6 | C5 | O5 | H5 | 116.9° | 120.6° |
C6 | C5 | O5 | C1 | 162.9° | 177.3° |
C5 | C6 | O6 | H6 | 119.5° | 120.1° |
C5 | C6 | O6 | H7 | 119.5° | 120.0° |
C5 | C6 | O6 | S02 | 157.7° | 180.0° |
C6 | C5 | C4 | H4 | 54.4° | 62.9° |
C5 | C6 | H6 | H7 | 121.4° | 120.0° |
C5 | O5 | C1 | O1 | 91.2° | 74.4° |
O5 | C5 | C6 | O6 | 58.3° | 66.3° |
C5 | O5 | C1 | H1 | 154.1° | 165.2° |
O5 | C5 | C4 | H4 | 66.2° | 56.8° |
O5 | C5 | C6 | H6 | 177.9° | 173.7° |
O5 | C5 | C6 | H7 | 61.2° | 53.7° |
C8 | C7 | O1 | C1 | 170.2° | 161.8° |
C7 | C8 | H9 | H10 | 120.0° | 120.0° |
C7 | C8 | H9 | H11 | 120.0° | 120.0° |
C7 | C8 | H10 | H11 | 120.0° | 120.0° |
C8 | C7 | N2 | H12 | 7.0° | 0.0° |
C7 | O1 | C1 | O5 | 155.6° | 152.1° |
C7 | O1 | C1 | H1 | 89.4° | 87.4° |
O1 | C7 | C8 | H9 | 0.0° | 0.1° |
O1 | C7 | C8 | H10 | 120.0° | 119.9° |
O1 | C7 | C8 | H11 | 120.0° | 120.1° |
O1 | C7 | N2 | H12 | 172.7° | 180.0° |
O5 | C1 | O1 | H1 | 115.0° | 120.5° |
O5 | C1 | C2 | H2 | 88.5° | 93.8° |
C1 | O5 | C5 | H5 | 80.2° | 62.1° |
O1 | C1 | C2 | H2 | 145.9° | 143.5° |
C6 | O6 | S02 | O02 | 40.1° | 165.0° |
C6 | O6 | S02 | O03 | 77.8° | 45.0° |
C6 | O6 | S02 | O01 | 163.4° | 75.0° |
O6 | C6 | C5 | H5 | 59.1° | 54.4° |
O6 | C6 | H6 | H7 | 121.4° | 120.0° |
O02 | S02 | O6 | O03 | 117.8° | 120.0° |
O02 | S02 | O6 | O01 | 123.3° | 120.0° |
O02 | S02 | O03 | O01 | 132.1° | 127.0° |
O6 | S02 | O03 | O01 | 113.3° | 116.6° |
S02 | O6 | C6 | H6 | 82.8° | 60.0° |
S02 | O6 | C6 | H7 | 38.2° | 60.0° |
H1 | C1 | C2 | H2 | 34.1° | 29.0° |
H2 | C2 | C3 | H3 | 164.6° | 154.0° |
H2 | C2 | N2 | H12 | 38.7° | 45.5° |
H3 | C3 | C4 | H4 | 179.4° | 175.9° |
H3 | C3 | O3 | H14 | 60.3° | 58.8° |
H4 | C4 | C5 | H5 | 173.3° | 176.6° |
H4 | C4 | O4 | H15 | 59.6° | 59.5° |
H5 | C5 | C6 | H6 | 60.4° | 65.6° |
H5 | C5 | C6 | H7 | 178.6° | 174.4° |
H9 | C8 | H10 | H11 | 120.0° | 120.0° |