QKK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | S | doub | 1.42Å | 1.45Å | |
N6 | C | doub | 1.30Å | 1.42Å | |
S | O2 | doub | 1.42Å | 1.46Å | |
S | N4 | sing | 1.66Å | 1.61Å | |
S | C5 | sing | 1.76Å | 1.60Å | |
F1 | C7 | sing | 1.35Å | 1.34Å | |
C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
N | C | sing | 1.37Å | 1.26Å | |
C | N1 | sing | 1.37Å | 1.34Å | |
N4 | C8 | sing | 1.38Å | 1.36Å | |
O3 | C11 | doub | 1.22Å | 1.28Å | |
C7 | C2 | sing | 1.39Å | 1.50Å | Aromatic |
C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
N1 | N2 | sing | 1.40Å | 1.39Å | |
C11 | O4 | sing | 1.35Å | 1.26Å | |
C11 | C9 | sing | 1.46Å | 1.48Å | |
C8 | C9 | doub | 1.38Å | 1.48Å | Aromatic |
C8 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
N2 | C1 | sing | 1.35Å | 1.34Å | |
C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
C2 | C3 | doub | 1.39Å | 1.49Å | Aromatic |
C2 | N3 | sing | 1.40Å | 1.37Å | |
C9 | N5 | sing | 1.34Å | 1.38Å | Aromatic |
S1 | C10 | sing | 1.76Å | 1.75Å | Aromatic |
C1 | N3 | sing | 1.35Å | 1.36Å | |
C1 | O | doub | 1.22Å | 1.23Å | |
C3 | F | sing | 1.35Å | 1.35Å | |
N5 | C10 | doub | 1.28Å | 1.33Å | Aromatic |
N | H1 | sing | 0.97Å | 1.00Å | |
N | H2 | sing | 0.97Å | 1.00Å | |
O4 | H3 | sing | 0.97Å | 0.95Å | |
C10 | H4 | sing | 1.08Å | 1.08Å | |
N4 | H5 | sing | 0.97Å | 1.00Å | |
C4 | H6 | sing | 1.08Å | 1.08Å | |
C6 | H7 | sing | 1.08Å | 1.08Å | |
N3 | H8 | sing | 0.97Å | 1.00Å | |
N6 | H9 | sing | 0.97Å | 1.00Å | |
N2 | H10 | sing | 0.97Å | 1.00Å | |
N1 | H11 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | S | O2 | 113.7° | 123.2° |
O1 | S | N4 | 109.6° | 106.3° |
O1 | S | C5 | 110.7° | 106.4° |
N6 | C | N | 118.8° | 120.0° |
N6 | C | N1 | 124.0° | 120.0° |
C | N6 | H9 | 112.0° | 120.0° |
O2 | S | N4 | 110.6° | 106.4° |
O2 | S | C5 | 107.3° | 106.5° |
N4 | S | C5 | 104.5° | 107.2° |
S | N4 | C8 | 121.3° | 120.0° |
S | N4 | H5 | 106.4° | 120.0° |
S | C5 | C6 | 114.3° | 120.0° |
S | C5 | C4 | 123.2° | 119.9° |
F1 | C7 | C6 | 114.0° | 120.0° |
F1 | C7 | C2 | 124.9° | 120.1° |
C7 | C6 | C5 | 120.8° | 120.1° |
C6 | C7 | C2 | 121.1° | 119.9° |
C7 | C6 | H7 | 119.6° | 120.0° |
C6 | C5 | C4 | 122.5° | 120.1° |
C5 | C6 | H7 | 119.6° | 119.9° |
N | C | N1 | 116.9° | 120.0° |
C | N | H1 | 120.0° | 120.0° |
C | N | H2 | 120.0° | 120.0° |
C | N1 | N2 | 122.6° | 120.0° |
C | N1 | H11 | 118.7° | 120.0° |
N4 | C8 | C9 | 123.6° | 126.1° |
N4 | C8 | S1 | 127.7° | 126.1° |
C8 | N4 | H5 | 106.5° | 120.0° |
O3 | C11 | O4 | 121.1° | 120.0° |
O3 | C11 | C9 | 126.3° | 120.0° |
C7 | C2 | C3 | 115.8° | 119.8° |
C7 | C2 | N3 | 124.1° | 120.1° |
C5 | C4 | C3 | 120.4° | 120.1° |
C5 | C4 | H6 | 119.8° | 120.0° |
N1 | N2 | C1 | 123.3° | 120.0° |
N1 | N2 | H10 | 118.3° | 119.9° |
N2 | N1 | H11 | 118.7° | 119.9° |
O4 | C11 | C9 | 112.4° | 120.0° |
C11 | O4 | H3 | 109.5° | 114.0° |
C11 | C9 | C8 | 123.1° | 122.8° |
C11 | C9 | N5 | 125.2° | 122.8° |
C9 | C8 | S1 | 108.7° | 107.9° |
C8 | C9 | N5 | 111.1° | 114.3° |
C8 | S1 | C10 | 92.9° | 90.3° |
N2 | C1 | N3 | 121.2° | 120.0° |
N2 | C1 | O | 118.4° | 120.0° |
C1 | N2 | H10 | 118.4° | 120.1° |
C4 | C3 | C2 | 119.3° | 119.9° |
C4 | C3 | F | 120.6° | 120.0° |
C3 | C4 | H6 | 119.8° | 120.0° |
C3 | C2 | N3 | 119.6° | 120.1° |
C2 | C3 | F | 120.1° | 120.0° |
C2 | N3 | C1 | 122.0° | 120.0° |
C2 | N3 | H8 | 119.0° | 120.1° |
C9 | N5 | C10 | 116.3° | 117.3° |
S1 | C10 | N5 | 110.9° | 110.2° |
S1 | C10 | H4 | 124.6° | 124.9° |
N3 | C1 | O | 120.2° | 120.0° |
C1 | N3 | H8 | 119.0° | 119.9° |
N5 | C10 | H4 | 124.5° | 124.9° |
H1 | N | H2 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | S | O2 | N4 | 123.7° | 122.9° |
O1 | S | O2 | C5 | 122.8° | 123.1° |
O1 | S | N4 | C5 | 118.7° | 113.5° |
O1 | S | C5 | C6 | 18.4° | 156.2° |
O1 | S | N4 | C8 | 155.5° | 178.6° |
O1 | S | C5 | C4 | 163.2° | 23.4° |
O1 | S | N4 | H5 | 33.9° | 1.5° |
N6 | C | N | N1 | 174.9° | 179.6° |
N6 | C | N1 | N2 | 4.1° | 0.3° |
N6 | C | N | H1 | 174.9° | 179.7° |
N6 | C | N | H2 | 5.1° | 0.3° |
N6 | C | N1 | H11 | 175.9° | 179.7° |
O2 | S | N4 | C5 | 115.2° | 113.6° |
O2 | S | C5 | C6 | 143.0° | 23.2° |
O2 | S | N4 | C8 | 29.4° | 48.6° |
O2 | S | C5 | C4 | 38.6° | 156.4° |
O2 | S | N4 | H5 | 92.2° | 131.4° |
N4 | S | C5 | C6 | 99.5° | 90.3° |
S | N4 | C8 | H5 | 121.6° | 180.0° |
N4 | S | C5 | C4 | 78.9° | 90.1° |
S | N4 | C8 | C9 | 179.7° | 180.0° |
S | N4 | C8 | S1 | 0.2° | 0.1° |
S | C5 | C6 | C7 | 178.4° | 179.9° |
S | C5 | C6 | C4 | 178.4° | 179.6° |
C5 | S | N4 | C8 | 85.8° | 65.0° |
S | C5 | C4 | C3 | 178.3° | 179.9° |
C5 | S | N4 | H5 | 152.6° | 115.0° |
S | C5 | C4 | H6 | 1.7° | 0.1° |
S | C5 | C6 | H7 | 1.6° | 0.0° |
F1 | C7 | C6 | C2 | 178.1° | 179.9° |
F1 | C7 | C6 | C5 | 179.3° | 180.0° |
F1 | C7 | C2 | C3 | 179.9° | 179.7° |
F1 | C7 | C2 | N3 | 7.5° | 0.1° |
F1 | C7 | C6 | H7 | 0.7° | 0.1° |
C7 | C6 | C5 | H7 | 180.0° | 180.0° |
C7 | C6 | C5 | C4 | 0.0° | 0.3° |
C6 | C7 | C2 | C3 | 2.3° | 0.3° |
C6 | C7 | C2 | N3 | 174.7° | 180.0° |
C5 | C6 | C7 | C2 | 1.3° | 0.0° |
C6 | C5 | C4 | C3 | 0.1° | 0.3° |
C6 | C5 | C4 | H6 | 179.9° | 179.8° |
N | C | N1 | N2 | 170.5° | 180.0° |
C | N | H1 | H2 | 180.0° | 179.9° |
N | C | N6 | H9 | 174.5° | 179.7° |
N | C | N1 | H11 | 9.5° | 0.1° |
C | N1 | N2 | H11 | 180.0° | 179.9° |
C | N1 | N2 | C1 | 177.6° | 180.0° |
N1 | C | N | H1 | 0.0° | 0.1° |
N1 | C | N | H2 | 180.0° | 180.0° |
N1 | C | N6 | H9 | 0.0° | 0.1° |
C | N1 | N2 | H10 | 2.4° | 0.1° |
N4 | C8 | C9 | C11 | 6.5° | 0.0° |
N4 | C8 | C9 | S1 | 180.0° | 179.9° |
N4 | C8 | C9 | N5 | 177.8° | 179.7° |
N4 | C8 | S1 | C10 | 179.9° | 179.8° |
O3 | C11 | O4 | C9 | 174.8° | 179.9° |
O3 | C11 | C9 | C8 | 6.9° | 0.2° |
O3 | C11 | C9 | N5 | 176.9° | 179.9° |
O3 | C11 | O4 | H3 | 0.0° | 0.1° |
C7 | C2 | C3 | C4 | 2.1° | 0.3° |
C7 | C2 | C3 | N3 | 172.7° | 179.6° |
C7 | C2 | N3 | C1 | 27.2° | 88.7° |
C7 | C2 | C3 | F | 179.6° | 179.7° |
C2 | C7 | C6 | H7 | 178.7° | 180.0° |
C7 | C2 | N3 | H8 | 152.8° | 91.3° |
C5 | C4 | C3 | H6 | 180.0° | 179.9° |
C5 | C4 | C3 | C2 | 1.1° | 0.0° |
C5 | C4 | C3 | F | 179.3° | 180.0° |
C4 | C5 | C6 | H7 | 180.0° | 179.7° |
N1 | N2 | C1 | H10 | 180.0° | 180.0° |
N1 | N2 | C1 | N3 | 168.1° | 0.0° |
N1 | N2 | C1 | O | 6.3° | 180.0° |
O4 | C11 | C9 | C8 | 167.6° | 179.7° |
O4 | C11 | C9 | N5 | 2.4° | 0.0° |
C11 | C9 | C8 | N5 | 171.3° | 179.7° |
C11 | C9 | C8 | S1 | 173.5° | 179.9° |
C11 | C9 | N5 | C10 | 175.4° | 180.0° |
C9 | C11 | O4 | H3 | 174.8° | 180.0° |
C9 | C8 | S1 | C10 | 0.1° | 0.3° |
C8 | C9 | N5 | C10 | 4.3° | 0.2° |
C9 | C8 | N4 | H5 | 58.6° | 0.0° |
S1 | C8 | C9 | N5 | 2.2° | 0.4° |
C8 | S1 | C10 | N5 | 2.4° | 0.2° |
C8 | S1 | C10 | H4 | 177.6° | 179.9° |
S1 | C8 | N4 | H5 | 121.4° | 179.9° |
N2 | C1 | N3 | C2 | 16.0° | 174.9° |
N2 | C1 | N3 | O | 174.3° | 180.0° |
N2 | C1 | N3 | H8 | 164.0° | 5.1° |
C1 | N2 | N1 | H11 | 2.4° | 0.0° |
C4 | C3 | C2 | F | 178.3° | 179.9° |
C4 | C3 | C2 | N3 | 174.9° | 180.0° |
C3 | C2 | N3 | C1 | 144.9° | 91.6° |
C2 | C3 | C4 | H6 | 178.9° | 179.9° |
C3 | C2 | N3 | H8 | 35.1° | 88.3° |
C2 | N3 | C1 | H8 | 180.0° | 179.9° |
C2 | N3 | C1 | O | 158.3° | 5.1° |
N3 | C2 | C3 | F | 6.9° | 0.1° |
C9 | N5 | C10 | S1 | 4.3° | 0.0° |
C9 | N5 | C10 | H4 | 175.7° | 179.9° |
S1 | C10 | N5 | H4 | 180.0° | 179.9° |
N3 | C1 | N2 | H10 | 11.9° | 180.0° |
O | C1 | N3 | H8 | 21.7° | 174.9° |
O | C1 | N2 | H10 | 173.7° | 0.0° |
F | C3 | C4 | H6 | 0.7° | 0.0° |
H10 | N2 | N1 | H11 | 177.6° | 180.0° |