KJD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | S1 | doub | 1.42Å | 1.43Å | |
N3 | S1 | sing | 1.66Å | 1.60Å | |
F1 | C9 | sing | 1.35Å | 1.36Å | |
O1 | C10 | sing | 1.36Å | 1.35Å | |
S1 | C15 | sing | 1.76Å | 1.77Å | |
S1 | O3 | doub | 1.42Å | 1.43Å | |
C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | F2 | sing | 1.35Å | 1.37Å | |
C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
C17 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
C13 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
C6 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C6 | C1 | sing | 1.48Å | 1.49Å | |
C5 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
C7 | C4 | sing | 1.48Å | 1.48Å | |
C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
C2 | N2 | sing | 1.39Å | 1.33Å | |
C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
C3 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
C14 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C12 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H5 | sing | 1.08Å | 1.08Å | |
N2 | H6 | sing | 0.97Å | 1.00Å | |
N2 | H7 | sing | 0.97Å | 1.00Å | |
C3 | H8 | sing | 1.08Å | 1.08Å | |
N3 | H9 | sing | 0.97Å | 1.00Å | |
N3 | H10 | sing | 0.97Å | 1.00Å | |
C16 | H11 | sing | 1.08Å | 1.08Å | |
C17 | H12 | sing | 1.08Å | 1.08Å | |
O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | S1 | N3 | 107.0° | 106.4° |
O2 | S1 | C15 | 107.0° | 106.4° |
O2 | S1 | O3 | 118.9° | 123.2° |
N3 | S1 | C15 | 108.5° | 107.2° |
N3 | S1 | O3 | 107.3° | 106.4° |
S1 | N3 | H9 | 109.5° | 120.0° |
S1 | N3 | H10 | 109.5° | 120.1° |
F1 | C9 | C10 | 119.1° | 119.9° |
F1 | C9 | C8 | 119.2° | 120.0° |
O1 | C10 | C9 | 120.8° | 120.0° |
O1 | C10 | C11 | 121.5° | 120.0° |
C10 | O1 | H13 | 109.5° | 114.0° |
C15 | S1 | O3 | 107.9° | 106.4° |
S1 | C15 | C16 | 120.3° | 119.9° |
S1 | C15 | C14 | 119.5° | 119.9° |
C10 | C9 | C8 | 121.7° | 120.1° |
C9 | C10 | C11 | 117.7° | 120.1° |
C9 | C8 | C6 | 120.0° | 119.9° |
C9 | C8 | H3 | 120.0° | 120.1° |
C10 | C11 | F2 | 119.2° | 120.0° |
C10 | C11 | C12 | 121.6° | 120.1° |
C16 | C15 | C14 | 120.2° | 120.2° |
C15 | C16 | C17 | 119.7° | 120.2° |
C15 | C16 | H11 | 120.2° | 120.0° |
C15 | C14 | C13 | 119.6° | 120.1° |
C15 | C14 | H1 | 120.2° | 119.9° |
C8 | C6 | C12 | 118.9° | 119.9° |
C8 | C6 | C1 | 120.3° | 120.1° |
C6 | C8 | H3 | 120.0° | 120.0° |
C16 | C17 | C7 | 121.3° | 119.8° |
C17 | C16 | H11 | 120.1° | 119.9° |
C16 | C17 | H12 | 119.4° | 120.1° |
C14 | C13 | C7 | 121.5° | 119.9° |
C13 | C14 | H1 | 120.2° | 120.0° |
C14 | C13 | H5 | 119.2° | 120.0° |
F2 | C11 | C12 | 119.2° | 119.9° |
C11 | C12 | C6 | 120.0° | 119.9° |
C11 | C12 | H4 | 120.0° | 120.0° |
C17 | C7 | C13 | 117.7° | 119.8° |
C17 | C7 | C4 | 121.7° | 120.1° |
C7 | C17 | H12 | 119.4° | 120.1° |
C13 | C7 | C4 | 120.6° | 120.2° |
C7 | C13 | H5 | 119.3° | 120.0° |
C12 | C6 | C1 | 120.8° | 120.1° |
C6 | C12 | H4 | 120.0° | 120.0° |
C6 | C1 | C5 | 120.2° | 120.5° |
C6 | C1 | C2 | 121.1° | 120.5° |
C1 | C5 | C4 | 119.9° | 118.3° |
C5 | C1 | C2 | 118.6° | 119.0° |
C1 | C5 | H2 | 120.1° | 120.9° |
C5 | C4 | C7 | 120.9° | 120.4° |
C5 | C4 | C3 | 117.1° | 119.2° |
C4 | C5 | H2 | 120.0° | 120.8° |
C7 | C4 | C3 | 121.9° | 120.4° |
C1 | C2 | N2 | 122.1° | 119.7° |
C1 | C2 | N1 | 121.5° | 120.6° |
C4 | C3 | N1 | 124.9° | 121.0° |
C4 | C3 | H8 | 117.6° | 119.5° |
N2 | C2 | N1 | 116.4° | 119.7° |
C2 | N2 | H6 | 109.5° | 120.0° |
C2 | N2 | H7 | 109.4° | 120.0° |
C2 | N1 | C3 | 118.0° | 121.9° |
N1 | C3 | H8 | 117.6° | 119.5° |
H6 | N2 | H7 | 109.5° | 120.0° |
H9 | N3 | H10 | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | S1 | N3 | C15 | 115.1° | 113.5° |
O2 | S1 | N3 | O3 | 128.6° | 132.9° |
O2 | S1 | C15 | O3 | 129.0° | 132.9° |
O2 | S1 | C15 | C16 | 131.8° | 23.6° |
O2 | S1 | C15 | C14 | 47.1° | 156.5° |
O2 | S1 | N3 | H9 | 180.0° | 96.5° |
O2 | S1 | N3 | H10 | 60.0° | 83.5° |
N3 | S1 | C15 | O3 | 115.9° | 113.6° |
N3 | S1 | C15 | C16 | 16.7° | 90.0° |
N3 | S1 | C15 | C14 | 162.2° | 90.0° |
S1 | N3 | H9 | H10 | 120.0° | 180.0° |
F1 | C9 | C10 | O1 | 0.2° | 0.1° |
F1 | C9 | C10 | C8 | 179.3° | 179.9° |
F1 | C9 | C10 | C11 | 179.8° | 179.9° |
F1 | C9 | C8 | C6 | 179.5° | 180.0° |
F1 | C9 | C8 | H3 | 0.5° | 0.1° |
O1 | C10 | C9 | C11 | 179.9° | 180.0° |
O1 | C10 | C9 | C8 | 179.5° | 180.0° |
O1 | C10 | C11 | F2 | 0.0° | 0.0° |
O1 | C10 | C11 | C12 | 180.0° | 180.0° |
S1 | C15 | C16 | C14 | 178.9° | 180.0° |
S1 | C15 | C16 | C17 | 179.6° | 180.0° |
S1 | C15 | C14 | C13 | 179.8° | 180.0° |
S1 | C15 | C14 | H1 | 0.2° | 0.2° |
C15 | S1 | N3 | H9 | 64.9° | 150.0° |
C15 | S1 | N3 | H10 | 175.1° | 30.0° |
S1 | C15 | C16 | H11 | 0.4° | 0.0° |
O3 | S1 | C15 | C16 | 99.2° | 156.5° |
O3 | S1 | C15 | C14 | 81.9° | 23.6° |
O3 | S1 | N3 | H9 | 51.4° | 36.5° |
O3 | S1 | N3 | H10 | 68.6° | 143.5° |
C10 | C9 | C8 | C6 | 1.3° | 0.0° |
C9 | C10 | C11 | F2 | 179.9° | 180.0° |
C9 | C10 | C11 | C12 | 0.0° | 0.0° |
C10 | C9 | C8 | H3 | 178.7° | 180.0° |
C9 | C10 | O1 | H13 | 180.0° | 90.0° |
C8 | C9 | C10 | C11 | 0.5° | 0.0° |
C9 | C8 | C6 | H3 | 180.0° | 179.9° |
C9 | C8 | C6 | C12 | 1.5° | 0.1° |
C9 | C8 | C6 | C1 | 180.0° | 179.7° |
C10 | C11 | F2 | C12 | 180.0° | 180.0° |
C10 | C11 | C12 | C6 | 0.3° | 0.0° |
C10 | C11 | C12 | H4 | 179.8° | 179.8° |
C11 | C10 | O1 | H13 | 0.1° | 90.0° |
C15 | C16 | C17 | H11 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 0.9° | 0.0° |
C15 | C16 | C17 | C7 | 0.1° | 0.3° |
C16 | C15 | C14 | H1 | 179.1° | 179.7° |
C15 | C16 | C17 | H12 | 179.9° | 180.0° |
C14 | C15 | C16 | C17 | 0.7° | 0.0° |
C15 | C14 | C13 | H1 | 180.0° | 179.8° |
C15 | C14 | C13 | C7 | 0.5° | 0.2° |
C15 | C14 | C13 | H5 | 179.5° | 179.7° |
C14 | C15 | C16 | H11 | 179.3° | 180.0° |
C8 | C6 | C12 | C11 | 1.0° | 0.0° |
C8 | C6 | C12 | C1 | 178.4° | 179.7° |
C8 | C6 | C1 | C5 | 131.6° | 49.7° |
C8 | C6 | C1 | C2 | 45.6° | 130.3° |
C8 | C6 | C12 | H4 | 179.0° | 179.7° |
C16 | C17 | C7 | H12 | 180.0° | 179.7° |
C16 | C17 | C7 | C13 | 0.3° | 0.5° |
C16 | C17 | C7 | C4 | 179.3° | 180.0° |
C14 | C13 | C7 | C17 | 0.0° | 0.5° |
C14 | C13 | C7 | H5 | 180.0° | 179.9° |
C14 | C13 | C7 | C4 | 179.1° | 180.0° |
F2 | C11 | C12 | C6 | 179.8° | 180.0° |
F2 | C11 | C12 | H4 | 0.2° | 0.3° |
C11 | C12 | C6 | H4 | 180.0° | 179.8° |
C11 | C12 | C6 | C1 | 179.5° | 179.7° |
C17 | C7 | C13 | C4 | 179.1° | 179.5° |
C17 | C7 | C4 | C5 | 26.4° | 0.2° |
C17 | C7 | C4 | C3 | 157.2° | 179.5° |
C17 | C7 | C13 | H5 | 180.0° | 179.5° |
C7 | C17 | C16 | H11 | 179.9° | 179.7° |
C13 | C7 | C4 | C5 | 152.7° | 179.7° |
C13 | C7 | C4 | C3 | 23.7° | 0.0° |
C7 | C13 | C14 | H1 | 179.5° | 180.0° |
C13 | C7 | C17 | H12 | 179.8° | 179.8° |
C12 | C6 | C1 | C5 | 49.9° | 130.0° |
C12 | C6 | C1 | C2 | 132.8° | 50.0° |
C12 | C6 | C8 | H3 | 178.5° | 180.0° |
C6 | C1 | C5 | C2 | 177.3° | 180.0° |
C6 | C1 | C5 | C4 | 179.5° | 180.0° |
C6 | C1 | C2 | N2 | 2.9° | 0.0° |
C6 | C1 | C2 | N1 | 179.3° | 180.0° |
C6 | C1 | C5 | H2 | 0.5° | 0.0° |
C1 | C6 | C8 | H3 | 0.0° | 0.3° |
C1 | C6 | C12 | H4 | 0.5° | 0.1° |
C1 | C5 | C4 | H2 | 180.0° | 180.0° |
C1 | C5 | C4 | C7 | 178.7° | 179.7° |
C1 | C5 | C4 | C3 | 2.1° | 0.0° |
C5 | C1 | C2 | N2 | 179.8° | 180.0° |
C5 | C1 | C2 | N1 | 2.0° | 0.0° |
C5 | C4 | C7 | C3 | 176.4° | 179.7° |
C4 | C5 | C1 | C2 | 2.2° | 0.0° |
C5 | C4 | C3 | N1 | 1.9° | 0.0° |
C5 | C4 | C3 | H8 | 178.1° | 180.0° |
C7 | C4 | C3 | N1 | 178.4° | 179.7° |
C7 | C4 | C5 | H2 | 1.3° | 0.3° |
C4 | C7 | C13 | H5 | 0.9° | 0.1° |
C7 | C4 | C3 | H8 | 1.6° | 0.3° |
C4 | C7 | C17 | H12 | 0.7° | 0.2° |
C1 | C2 | N2 | N1 | 177.9° | 180.0° |
C1 | C2 | N1 | C3 | 1.7° | 0.0° |
C2 | C1 | C5 | H2 | 177.8° | 180.0° |
C1 | C2 | N2 | H6 | 177.9° | 0.0° |
C1 | C2 | N2 | H7 | 57.9° | 180.0° |
C4 | C3 | N1 | C2 | 1.7° | 0.0° |
C4 | C3 | N1 | H8 | 180.0° | 180.0° |
C3 | C4 | C5 | H2 | 177.9° | 180.0° |
N2 | C2 | N1 | C3 | 179.6° | 180.0° |
C2 | N2 | H6 | H7 | 120.0° | 179.9° |
N1 | C2 | N2 | H6 | 0.0° | 179.9° |
N1 | C2 | N2 | H7 | 120.0° | 0.0° |
C2 | N1 | C3 | H8 | 178.3° | 180.0° |
H1 | C14 | C13 | H5 | 0.6° | 0.0° |
H11 | C16 | C17 | H12 | 0.1° | 0.0° |