K9S
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | S2 | sing | 1.75Å | 1.72Å | Aromatic |
C1 | C5 | doub | 1.32Å | 1.44Å | Aromatic |
N1 | C10 | sing | 1.47Å | 1.46Å | |
S2 | C3 | sing | 1.76Å | 1.75Å | Aromatic |
C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
C3 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.45Å | 1.38Å | Aromatic |
C4 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
C5 | C10 | sing | 1.51Å | 1.48Å | |
C6 | C7 | sing | 1.38Å | 1.44Å | Aromatic |
C7 | C8 | doub | 1.39Å | 1.34Å | Aromatic |
C8 | C9 | sing | 1.36Å | 1.48Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
N1 | H11N | sing | 1.01Å | 1.00Å | |
N1 | H12N | sing | 1.01Å | 1.00Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
S2 | C1 | C5 | 110.8° | 111.4° |
C1 | S2 | C3 | 93.0° | 92.2° |
S2 | C1 | H1 | 124.6° | 124.3° |
C1 | C5 | C4 | 112.5° | 114.8° |
C1 | C5 | C10 | 125.6° | 122.6° |
C5 | C1 | H1 | 124.6° | 124.3° |
N1 | C10 | C5 | 112.4° | 109.5° |
C10 | N1 | H11N | 109.5° | 111.0° |
C10 | N1 | H12N | 109.5° | 111.0° |
N1 | C10 | H101 | 108.8° | 109.4° |
N1 | C10 | H102 | 108.7° | 109.5° |
S2 | C3 | C4 | 109.4° | 109.6° |
S2 | C3 | C6 | 130.6° | 130.6° |
C4 | C3 | C6 | 120.0° | 119.8° |
C3 | C4 | C5 | 114.3° | 111.9° |
C3 | C4 | C9 | 121.0° | 118.8° |
C3 | C6 | C7 | 120.9° | 120.2° |
C3 | C6 | H6 | 119.6° | 119.9° |
C5 | C4 | C9 | 124.7° | 129.3° |
C4 | C5 | C10 | 122.0° | 122.6° |
C4 | C9 | C8 | 116.3° | 120.5° |
C4 | C9 | H9 | 121.9° | 119.8° |
C5 | C10 | H101 | 108.7° | 109.5° |
C5 | C10 | H102 | 108.8° | 109.5° |
C6 | C7 | C8 | 118.7° | 120.2° |
C7 | C6 | H6 | 119.5° | 119.9° |
C6 | C7 | H7 | 120.6° | 119.9° |
C7 | C8 | C9 | 123.1° | 120.6° |
C8 | C7 | H7 | 120.6° | 119.9° |
C7 | C8 | H8 | 118.5° | 119.7° |
C8 | C9 | H9 | 121.8° | 119.7° |
C9 | C8 | H8 | 118.5° | 119.7° |
H11N | N1 | H12N | 109.4° | 111.0° |
H101 | C10 | H102 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S2 | C1 | C5 | H1 | 180.0° | 179.6° |
C1 | S2 | C3 | C4 | 1.8° | 0.0° |
C1 | S2 | C3 | C6 | 178.7° | 180.0° |
S2 | C1 | C5 | C4 | 0.7° | 0.1° |
S2 | C1 | C5 | C10 | 179.2° | 180.0° |
C1 | C5 | C10 | N1 | 10.0° | 100.0° |
C5 | C1 | S2 | C3 | 1.4° | 0.0° |
C1 | C5 | C4 | C3 | 0.7° | 0.1° |
C1 | C5 | C4 | C10 | 178.6° | 179.9° |
C1 | C5 | C4 | C9 | 178.4° | 180.0° |
C1 | C5 | C10 | H101 | 110.5° | 140.0° |
C1 | C5 | C10 | H102 | 130.4° | 20.0° |
N1 | C10 | C5 | C4 | 171.6° | 80.0° |
N1 | C10 | C5 | H101 | 120.4° | 120.0° |
N1 | C10 | C5 | H102 | 120.4° | 120.0° |
C10 | N1 | H11N | H12N | 120.0° | 123.9° |
N1 | C10 | H101 | H102 | 118.7° | 120.0° |
S2 | C3 | C4 | C6 | 177.3° | 180.0° |
S2 | C3 | C4 | C5 | 1.7° | 0.1° |
S2 | C3 | C4 | C9 | 179.5° | 180.0° |
S2 | C3 | C6 | C7 | 179.3° | 180.0° |
C3 | S2 | C1 | H1 | 178.6° | 179.7° |
S2 | C3 | C6 | H6 | 0.7° | 0.0° |
C3 | C4 | C5 | C9 | 177.7° | 179.9° |
C3 | C4 | C5 | C10 | 177.9° | 180.0° |
C4 | C3 | C6 | C7 | 2.6° | 0.0° |
C3 | C4 | C9 | C8 | 1.5° | 0.0° |
C4 | C3 | C6 | H6 | 177.4° | 180.0° |
C3 | C4 | C9 | H9 | 178.5° | 179.9° |
C6 | C3 | C4 | C5 | 179.1° | 179.9° |
C6 | C3 | C4 | C9 | 3.1° | 0.0° |
C3 | C6 | C7 | H6 | 180.0° | 179.9° |
C3 | C6 | C7 | C8 | 0.5° | 0.1° |
C3 | C6 | C7 | H7 | 179.5° | 180.0° |
C5 | C4 | C9 | C8 | 179.1° | 179.9° |
C4 | C5 | C1 | H1 | 179.3° | 179.7° |
C4 | C5 | C10 | H101 | 67.9° | 39.9° |
C4 | C5 | C10 | H102 | 51.2° | 159.9° |
C5 | C4 | C9 | H9 | 0.9° | 0.1° |
C9 | C4 | C5 | C10 | 0.2° | 0.1° |
C4 | C9 | C8 | C7 | 0.6° | 0.0° |
C4 | C9 | C8 | H9 | 180.0° | 180.0° |
C4 | C9 | C8 | H8 | 179.4° | 179.9° |
C10 | C5 | C1 | H1 | 0.8° | 0.3° |
C5 | C10 | N1 | H11N | 180.0° | 56.1° |
C5 | C10 | N1 | H12N | 60.0° | 180.0° |
C5 | C10 | H101 | H102 | 118.7° | 120.0° |
C6 | C7 | C8 | H7 | 180.0° | 179.9° |
C6 | C7 | C8 | C9 | 1.1° | 0.1° |
C6 | C7 | C8 | H8 | 178.9° | 180.0° |
C7 | C8 | C9 | H8 | 180.0° | 179.9° |
C8 | C7 | C6 | H6 | 179.5° | 180.0° |
C7 | C8 | C9 | H9 | 179.4° | 180.0° |
C9 | C8 | C7 | H7 | 178.9° | 180.0° |
H11N | N1 | C10 | H101 | 59.6° | 176.0° |
H11N | N1 | C10 | H102 | 59.6° | 64.0° |
H12N | N1 | C10 | H101 | 60.4° | 60.0° |
H12N | N1 | C10 | H102 | 179.6° | 60.0° |
H6 | C6 | C7 | H7 | 0.5° | 0.1° |
H9 | C9 | C8 | H8 | 0.6° | 0.1° |
H7 | C7 | C8 | H8 | 1.0° | 0.1° |