KQ8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3 | C12 | sing | 1.34Å | 1.30Å | |
O4 | C12 | doub | 1.21Å | 1.22Å | |
C12 | C9 | sing | 1.51Å | 1.51Å | |
C11 | C10 | sing | 1.53Å | 1.51Å | |
C9 | C10 | sing | 1.53Å | 1.51Å | |
C9 | C8 | sing | 1.53Å | 1.54Å | |
C10 | O2 | sing | 1.43Å | 1.43Å | |
C8 | N3 | sing | 1.47Å | 1.45Å | |
C8 | C13 | sing | 1.54Å | 1.54Å | |
N3 | C6 | sing | 1.40Å | 1.36Å | |
C13 | C14 | sing | 1.53Å | 1.52Å | |
C13 | C5 | sing | 1.51Å | 1.52Å | |
C6 | C7 | sing | 1.41Å | 1.47Å | |
C6 | C5 | doub | 1.35Å | 1.37Å | |
O | C7 | sing | 1.35Å | 1.30Å | |
C7 | O1 | doub | 1.22Å | 1.22Å | |
C5 | S1 | sing | 1.76Å | 1.75Å | |
S1 | C4 | sing | 1.81Å | 1.82Å | |
C2 | C4 | sing | 1.55Å | 1.55Å | |
C2 | C1 | sing | 1.54Å | 1.53Å | |
C4 | C3 | sing | 1.55Å | 1.53Å | |
C1 | C | sing | 1.53Å | 1.55Å | |
C1 | N2 | sing | 1.47Å | 1.47Å | |
C3 | N2 | sing | 1.48Å | 1.47Å | |
C | N1 | sing | 1.47Å | 1.47Å | |
N1 | S | sing | 1.66Å | 1.62Å | |
O5 | S | doub | 1.42Å | 1.42Å | |
S | O6 | doub | 1.42Å | 1.42Å | |
S | N | sing | 1.66Å | 1.61Å | |
C1 | H | sing | 1.09Å | 1.10Å | |
C2 | H10 | sing | 1.09Å | 1.10Å | |
C2 | H11 | sing | 1.09Å | 1.10Å | |
C3 | H14 | sing | 1.09Å | 1.10Å | |
C3 | H13 | sing | 1.09Å | 1.10Å | |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C9 | H2 | sing | 1.09Å | 1.10Å | |
C11 | H19 | sing | 1.09Å | 1.10Å | |
C11 | H20 | sing | 1.09Å | 1.10Å | |
C11 | H18 | sing | 1.09Å | 1.10Å | |
C14 | H23 | sing | 1.09Å | 1.10Å | |
C14 | H24 | sing | 1.09Å | 1.10Å | |
C14 | H25 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
N | H6 | sing | 0.97Å | 1.00Å | |
N | H5 | sing | 0.97Å | 1.00Å | |
C | H8 | sing | 1.09Å | 1.10Å | |
C | H9 | sing | 1.09Å | 1.10Å | |
O | H15 | sing | 0.97Å | 0.95Å | |
C10 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H17 | sing | 1.09Å | 1.10Å | |
N1 | H7 | sing | 0.97Å | 1.00Å | |
N2 | H26 | sing | 1.01Å | 1.00Å | |
N3 | H16 | sing | 0.97Å | 1.00Å | |
O2 | H21 | sing | 0.97Å | 0.95Å | |
O3 | H22 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3 | C12 | O4 | 123.9° | 120.0° |
O3 | C12 | C9 | 113.5° | 120.0° |
C12 | O3 | H22 | 109.5° | 117.0° |
O4 | C12 | C9 | 122.6° | 120.0° |
C12 | C9 | C10 | 107.9° | 109.5° |
C12 | C9 | C8 | 100.8° | 109.5° |
C12 | C9 | H2 | 109.5° | 109.5° |
C11 | C10 | C9 | 111.1° | 109.4° |
C11 | C10 | O2 | 108.7° | 109.5° |
C10 | C11 | H19 | 109.5° | 109.5° |
C10 | C11 | H20 | 109.5° | 109.5° |
C10 | C11 | H18 | 109.4° | 109.5° |
C11 | C10 | H3 | 109.3° | 109.5° |
C10 | C9 | C8 | 119.4° | 109.4° |
C9 | C10 | O2 | 108.1° | 109.5° |
C10 | C9 | H2 | 109.5° | 109.5° |
C9 | C10 | H3 | 109.3° | 109.5° |
C9 | C8 | N3 | 112.4° | 110.4° |
C9 | C8 | C13 | 116.0° | 110.4° |
C8 | C9 | H2 | 109.2° | 109.5° |
C9 | C8 | H17 | 107.7° | 110.4° |
O2 | C10 | H3 | 110.4° | 109.5° |
C10 | O2 | H21 | 109.5° | 114.0° |
N3 | C8 | C13 | 104.0° | 104.7° |
C8 | N3 | C6 | 110.9° | 109.2° |
N3 | C8 | H17 | 108.8° | 110.4° |
C8 | N3 | H16 | 109.1° | 125.4° |
C8 | C13 | C14 | 114.1° | 110.4° |
C8 | C13 | C5 | 103.5° | 104.5° |
C8 | C13 | H4 | 108.7° | 110.5° |
C13 | C8 | H17 | 107.6° | 110.5° |
N3 | C6 | C7 | 120.0° | 123.6° |
N3 | C6 | C5 | 112.5° | 112.7° |
C6 | N3 | H16 | 109.1° | 125.4° |
C14 | C13 | C5 | 112.4° | 110.4° |
C13 | C14 | H23 | 109.5° | 109.4° |
C13 | C14 | H24 | 109.5° | 109.5° |
C13 | C14 | H25 | 109.5° | 109.4° |
C14 | C13 | H4 | 108.9° | 110.4° |
C13 | C5 | C6 | 107.5° | 108.9° |
C13 | C5 | S1 | 123.6° | 125.5° |
C5 | C13 | H4 | 109.0° | 110.4° |
C7 | C6 | C5 | 127.5° | 123.7° |
C6 | C7 | O | 115.4° | 120.0° |
C6 | C7 | O1 | 121.2° | 120.0° |
C6 | C5 | S1 | 128.9° | 125.6° |
O | C7 | O1 | 123.5° | 120.0° |
C7 | O | H15 | 109.5° | 114.0° |
C5 | S1 | C4 | 106.7° | 100.0° |
S1 | C4 | C2 | 105.5° | 111.0° |
S1 | C4 | C3 | 115.5° | 111.0° |
S1 | C4 | H1 | 108.8° | 110.9° |
C4 | C2 | C1 | 108.5° | 103.0° |
C2 | C4 | C3 | 101.8° | 101.7° |
C4 | C2 | H10 | 109.7° | 110.7° |
C4 | C2 | H11 | 109.7° | 110.8° |
C2 | C4 | H1 | 112.3° | 111.0° |
C2 | C1 | C | 114.8° | 109.9° |
C2 | C1 | N2 | 102.0° | 107.2° |
C2 | C1 | H | 111.3° | 110.0° |
C1 | C2 | H10 | 109.7° | 110.7° |
C1 | C2 | H11 | 109.7° | 110.7° |
C4 | C3 | N2 | 102.9° | 104.8° |
C4 | C3 | H14 | 111.1° | 110.4° |
C4 | C3 | H13 | 111.1° | 110.4° |
C3 | C4 | H1 | 112.6° | 111.0° |
C | C1 | N2 | 105.0° | 109.9° |
C1 | C | N1 | 111.6° | 109.5° |
C | C1 | H | 111.0° | 109.9° |
C1 | C | H8 | 109.0° | 109.5° |
C1 | C | H9 | 108.9° | 109.5° |
C1 | N2 | C3 | 107.9° | 108.6° |
N2 | C1 | H | 112.3° | 109.8° |
C1 | N2 | H26 | 109.9° | 111.0° |
N2 | C3 | H14 | 111.1° | 110.4° |
N2 | C3 | H13 | 111.1° | 110.4° |
C3 | N2 | H26 | 109.9° | 111.0° |
C | N1 | S | 123.8° | 120.0° |
N1 | C | H8 | 108.9° | 109.4° |
N1 | C | H9 | 108.9° | 109.5° |
C | N1 | H7 | 105.8° | 120.0° |
N1 | S | O5 | 107.1° | 106.4° |
N1 | S | O6 | 108.2° | 106.4° |
N1 | S | N | 105.3° | 107.2° |
S | N1 | H7 | 105.8° | 120.0° |
O5 | S | O6 | 121.8° | 123.2° |
O5 | S | N | 106.6° | 106.4° |
O6 | S | N | 106.7° | 106.4° |
S | N | H6 | 109.5° | 120.0° |
S | N | H5 | 109.5° | 120.0° |
H10 | C2 | H11 | 109.5° | 110.7° |
H14 | C3 | H13 | 109.5° | 110.3° |
H19 | C11 | H20 | 109.5° | 109.4° |
H19 | C11 | H18 | 109.5° | 109.5° |
H20 | C11 | H18 | 109.5° | 109.5° |
H23 | C14 | H24 | 109.4° | 109.5° |
H23 | C14 | H25 | 109.5° | 109.5° |
H24 | C14 | H25 | 109.5° | 109.5° |
H6 | N | H5 | 109.5° | 120.0° |
H8 | C | H9 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | C12 | O4 | C9 | 178.2° | 179.9° |
O3 | C12 | C9 | C10 | 78.7° | 179.9° |
O3 | C12 | C9 | C8 | 155.4° | 60.0° |
O3 | C12 | C9 | H2 | 40.4° | 60.0° |
O4 | C12 | C9 | C10 | 99.7° | 0.0° |
O4 | C12 | C9 | C8 | 26.2° | 119.9° |
O4 | C12 | C9 | H2 | 141.2° | 120.0° |
O4 | C12 | O3 | H22 | 0.0° | 0.1° |
C12 | C9 | C10 | C11 | 67.6° | 60.0° |
C12 | C9 | C10 | C8 | 114.1° | 120.0° |
C12 | C9 | C10 | H2 | 119.1° | 120.0° |
C12 | C9 | C8 | H2 | 115.2° | 120.0° |
C12 | C9 | C10 | O2 | 173.3° | 180.0° |
C12 | C9 | C8 | N3 | 64.9° | 178.6° |
C12 | C9 | C8 | C13 | 175.7° | 63.3° |
C12 | C9 | C10 | H3 | 53.0° | 60.0° |
C12 | C9 | C8 | H17 | 55.0° | 59.1° |
C9 | C12 | O3 | H22 | 178.4° | 180.0° |
C11 | C10 | C9 | O2 | 119.2° | 120.0° |
C11 | C10 | C9 | H3 | 120.6° | 120.0° |
C11 | C10 | C9 | C8 | 178.4° | 179.9° |
C11 | C10 | O2 | H3 | 119.9° | 120.0° |
C11 | C10 | C9 | H2 | 51.6° | 60.0° |
C10 | C11 | H19 | H20 | 120.0° | 120.0° |
C10 | C11 | H19 | H18 | 120.0° | 120.0° |
C10 | C11 | H20 | H18 | 120.0° | 120.1° |
C11 | C10 | O2 | H21 | 180.0° | 60.0° |
C10 | C9 | C8 | H2 | 126.9° | 120.0° |
C9 | C10 | O2 | H3 | 119.5° | 120.0° |
C10 | C9 | C8 | N3 | 53.0° | 61.5° |
C10 | C9 | C8 | C13 | 66.5° | 176.7° |
C9 | C10 | C11 | H19 | 180.0° | 60.0° |
C9 | C10 | C11 | H20 | 60.0° | 180.0° |
C9 | C10 | C11 | H18 | 60.0° | 60.0° |
C10 | C9 | C8 | H17 | 172.9° | 60.9° |
C9 | C10 | O2 | H21 | 59.3° | 60.0° |
C8 | C9 | C10 | O2 | 59.2° | 60.0° |
C9 | C8 | N3 | C13 | 126.3° | 118.8° |
C9 | C8 | N3 | H17 | 119.2° | 122.3° |
C9 | C8 | C13 | H17 | 120.7° | 122.4° |
C9 | C8 | N3 | C6 | 136.9° | 118.8° |
C9 | C8 | C13 | C14 | 101.0° | 122.6° |
C9 | C8 | C13 | C5 | 136.6° | 118.6° |
C9 | C8 | C13 | H4 | 20.8° | 0.2° |
C8 | C9 | C10 | H3 | 61.1° | 60.0° |
C9 | C8 | N3 | H16 | 102.8° | 61.2° |
O2 | C10 | C9 | H2 | 67.6° | 60.0° |
O2 | C10 | C11 | H19 | 61.2° | 60.0° |
O2 | C10 | C11 | H20 | 178.8° | 60.0° |
O2 | C10 | C11 | H18 | 58.8° | 180.0° |
N3 | C8 | C13 | H17 | 115.3° | 118.9° |
C8 | N3 | C6 | H16 | 120.2° | 180.0° |
N3 | C8 | C13 | C14 | 135.0° | 118.6° |
N3 | C8 | C13 | C5 | 12.6° | 0.1° |
C8 | N3 | C6 | C7 | 176.7° | 179.8° |
C8 | N3 | C6 | C5 | 4.0° | 0.1° |
N3 | C8 | C9 | H2 | 179.9° | 58.5° |
N3 | C8 | C13 | H4 | 103.2° | 119.0° |
C13 | C8 | N3 | C6 | 10.7° | 0.0° |
C8 | C13 | C14 | C5 | 117.4° | 115.1° |
C8 | C13 | C14 | H4 | 121.7° | 122.5° |
C8 | C13 | C5 | H4 | 115.5° | 118.9° |
C8 | C13 | C5 | C6 | 10.8° | 0.2° |
C8 | C13 | C5 | S1 | 167.4° | 180.0° |
C13 | C8 | C9 | H2 | 60.4° | 56.7° |
C8 | C13 | C14 | H23 | 180.0° | 176.5° |
C8 | C13 | C14 | H24 | 60.0° | 63.5° |
C8 | C13 | C14 | H25 | 60.0° | 56.6° |
C13 | C8 | N3 | H16 | 130.9° | 180.0° |
N3 | C6 | C5 | C13 | 4.8° | 0.2° |
N3 | C6 | C7 | C5 | 179.1° | 180.0° |
N3 | C6 | C7 | O | 64.7° | 5.3° |
N3 | C6 | C7 | O1 | 114.6° | 174.7° |
N3 | C6 | C5 | S1 | 173.4° | 180.0° |
C6 | N3 | C8 | H17 | 103.8° | 118.9° |
C14 | C13 | C5 | H4 | 120.9° | 122.4° |
C14 | C13 | C5 | C6 | 134.4° | 118.5° |
C14 | C13 | C5 | S1 | 43.9° | 61.3° |
C13 | C14 | H23 | H24 | 120.0° | 120.0° |
C13 | C14 | H23 | H25 | 120.0° | 119.9° |
C13 | C14 | H24 | H25 | 120.0° | 120.0° |
C14 | C13 | C8 | H17 | 19.7° | 0.3° |
C13 | C5 | C6 | C7 | 174.4° | 179.7° |
C13 | C5 | C6 | S1 | 178.1° | 179.8° |
C13 | C5 | S1 | C4 | 98.0° | 65.3° |
C5 | C13 | C14 | H23 | 62.6° | 61.5° |
C5 | C13 | C14 | H24 | 177.4° | 178.5° |
C5 | C13 | C14 | H25 | 57.4° | 58.5° |
C5 | C13 | C8 | H17 | 102.7° | 119.0° |
C6 | C7 | O | O1 | 179.2° | 180.0° |
C7 | C6 | C5 | S1 | 7.5° | 0.0° |
C6 | C7 | O | H15 | 179.2° | 180.0° |
C7 | C6 | N3 | H16 | 56.5° | 0.2° |
C5 | C6 | C7 | O | 114.4° | 174.7° |
C5 | C6 | C7 | O1 | 66.3° | 5.3° |
C6 | C5 | S1 | C4 | 84.1° | 115.0° |
C6 | C5 | C13 | H4 | 104.7° | 119.1° |
C5 | C6 | N3 | H16 | 124.2° | 179.8° |
O1 | C7 | O | H15 | 0.0° | 0.1° |
C5 | S1 | C4 | C2 | 71.3° | 173.4° |
C5 | S1 | C4 | C3 | 177.1° | 74.3° |
C5 | S1 | C4 | H1 | 49.4° | 49.6° |
S1 | C5 | C13 | H4 | 77.0° | 61.1° |
S1 | C4 | C2 | C3 | 121.0° | 118.1° |
S1 | C4 | C2 | H1 | 118.4° | 123.8° |
S1 | C4 | C2 | C1 | 135.0° | 153.7° |
S1 | C4 | C3 | H1 | 125.8° | 123.8° |
S1 | C4 | C3 | N2 | 147.0° | 155.2° |
S1 | C4 | C2 | H10 | 105.2° | 35.3° |
S1 | C4 | C2 | H11 | 15.1° | 87.9° |
S1 | C4 | C3 | H14 | 28.1° | 36.3° |
S1 | C4 | C3 | H13 | 94.0° | 85.9° |
C4 | C2 | C1 | H10 | 119.9° | 118.4° |
C4 | C2 | C1 | H11 | 119.8° | 118.4° |
C2 | C4 | C3 | H1 | 120.4° | 118.1° |
C4 | C2 | C1 | C | 102.4° | 141.7° |
C4 | C2 | C1 | N2 | 10.5° | 22.3° |
C2 | C4 | C3 | N2 | 33.3° | 37.1° |
C4 | C2 | C1 | H | 130.4° | 97.2° |
C4 | C2 | H10 | H11 | 120.4° | 123.2° |
C2 | C4 | C3 | H14 | 85.7° | 81.8° |
C2 | C4 | C3 | H13 | 152.2° | 155.9° |
C1 | C2 | C4 | C3 | 14.0° | 35.6° |
C2 | C1 | C | N2 | 111.1° | 117.8° |
C2 | C1 | C | H | 127.3° | 121.2° |
C2 | C1 | N2 | H | 119.2° | 119.5° |
C2 | C1 | N2 | C3 | 33.1° | 1.0° |
C2 | C1 | C | N1 | 143.4° | 174.2° |
C1 | C2 | H10 | H11 | 120.4° | 123.2° |
C1 | C2 | C4 | H1 | 106.7° | 82.5° |
C2 | C1 | C | H8 | 96.3° | 65.8° |
C2 | C1 | C | H9 | 23.1° | 54.2° |
C2 | C1 | N2 | H26 | 86.7° | 121.3° |
C4 | C3 | N2 | C1 | 43.1° | 24.1° |
C4 | C3 | N2 | H14 | 119.0° | 118.8° |
C4 | C3 | N2 | H13 | 118.9° | 118.9° |
C3 | C4 | C2 | H10 | 133.8° | 82.8° |
C3 | C4 | C2 | H11 | 105.9° | 154.0° |
C4 | C3 | H14 | H13 | 123.0° | 122.3° |
C4 | C3 | N2 | H26 | 76.6° | 98.2° |
C | C1 | N2 | H | 120.7° | 121.0° |
C | C1 | N2 | C3 | 86.9° | 118.4° |
C1 | C | N1 | H8 | 120.3° | 120.0° |
C1 | C | N1 | H9 | 120.3° | 120.0° |
C1 | C | N1 | S | 172.8° | 165.0° |
C | C1 | C2 | H10 | 137.7° | 23.3° |
C | C1 | C2 | H11 | 17.4° | 99.9° |
C1 | C | H8 | H9 | 119.0° | 120.0° |
C1 | C | N1 | H7 | 50.9° | 15.0° |
C | C1 | N2 | H26 | 153.3° | 119.3° |
C1 | N2 | C3 | H26 | 119.7° | 122.3° |
N2 | C1 | C | N1 | 32.3° | 56.5° |
N2 | C1 | C2 | H10 | 109.3° | 96.1° |
N2 | C1 | C2 | H11 | 130.4° | 140.7° |
C1 | N2 | C3 | H14 | 75.8° | 94.7° |
C1 | N2 | C3 | H13 | 162.0° | 143.0° |
N2 | C1 | C | H8 | 152.6° | 176.4° |
N2 | C1 | C | H9 | 88.1° | 63.5° |
C3 | N2 | C1 | H | 152.3° | 120.6° |
N2 | C3 | H14 | H13 | 123.1° | 122.3° |
N2 | C3 | C4 | H1 | 87.2° | 81.0° |
C | N1 | S | H7 | 121.9° | 180.0° |
C | N1 | S | O5 | 13.2° | 48.6° |
C | N1 | S | O6 | 119.7° | 178.5° |
C | N1 | S | N | 126.4° | 65.0° |
N1 | C | C1 | H | 89.3° | 64.5° |
N1 | C | H8 | H9 | 119.0° | 120.0° |
N1 | S | O5 | O6 | 125.0° | 122.9° |
N1 | S | O5 | N | 112.3° | 114.1° |
N1 | S | O6 | N | 112.9° | 114.1° |
N1 | S | N | H6 | 180.0° | 150.0° |
N1 | S | N | H5 | 60.0° | 30.0° |
S | N1 | C | H8 | 66.8° | 45.0° |
S | N1 | C | H9 | 52.5° | 75.0° |
O5 | S | O6 | N | 122.6° | 122.9° |
O5 | S | N | H6 | 66.4° | 96.4° |
O5 | S | N | H5 | 173.5° | 83.6° |
O5 | S | N1 | H7 | 135.1° | 131.5° |
O6 | S | N | H6 | 65.2° | 36.5° |
O6 | S | N | H5 | 54.8° | 143.5° |
O6 | S | N1 | H7 | 2.2° | 1.4° |
S | N | H6 | H5 | 120.0° | 179.9° |
N | S | N1 | H7 | 111.6° | 115.0° |
H | C1 | C2 | H10 | 10.6° | 144.4° |
H | C1 | C2 | H11 | 109.7° | 21.3° |
H | C1 | C | H8 | 31.1° | 55.4° |
H | C1 | C | H9 | 150.4° | 175.5° |
H | C1 | N2 | H26 | 32.6° | 1.7° |
H10 | C2 | C4 | H1 | 13.2° | 159.1° |
H11 | C2 | C4 | H1 | 133.5° | 35.9° |
H14 | C3 | C4 | H1 | 153.9° | 160.1° |
H14 | C3 | N2 | H26 | 164.4° | 143.0° |
H13 | C3 | C4 | H1 | 31.8° | 37.8° |
H13 | C3 | N2 | H26 | 42.3° | 20.7° |
H2 | C9 | C10 | H3 | 172.2° | NaN° |
H2 | C9 | C8 | H17 | 60.2° | 179.1° |
H19 | C11 | H20 | H18 | 120.0° | 120.0° |
H19 | C11 | C10 | H3 | 59.4° | 180.0° |
H20 | C11 | C10 | H3 | 60.6° | 60.0° |
H18 | C11 | C10 | H3 | 179.4° | 60.0° |
H23 | C14 | H24 | H25 | 120.0° | 120.0° |
H23 | C14 | C13 | H4 | 58.3° | 60.9° |
H24 | C14 | C13 | H4 | 61.6° | 59.1° |
H25 | C14 | C13 | H4 | 178.3° | 179.1° |
H4 | C13 | C8 | H17 | 141.5° | 122.2° |
H8 | C | N1 | H7 | 171.2° | 135.0° |
H9 | C | N1 | H7 | 69.5° | 105.0° |
H3 | C10 | O2 | H21 | 60.2° | 180.0° |
H17 | C8 | N3 | H16 | 16.4° | 61.1° |