RY4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | S1 | sing | 1.81Å | 1.75Å | |
N1 | S1 | sing | 1.66Å | 1.63Å | |
N1 | C2 | sing | 1.40Å | 1.42Å | |
S1 | O1 | doub | 1.42Å | 1.43Å | |
S1 | O2 | doub | 1.42Å | 1.43Å | |
C7 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C8 | sing | 1.51Å | 1.51Å | |
N2 | C8 | sing | 1.47Å | 1.45Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
C7 | H4 | sing | 1.08Å | 1.08Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
C1 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
C3 | H10 | sing | 1.08Å | 1.08Å | |
N2 | H11 | sing | 1.01Å | 1.00Å | |
N2 | H12 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | S1 | N1 | 106.7° | 104.4° |
C1 | S1 | O1 | 108.4° | 110.5° |
C1 | S1 | O2 | 108.5° | 110.6° |
S1 | C1 | H7 | 109.5° | 109.5° |
S1 | C1 | H8 | 109.5° | 109.5° |
S1 | C1 | H9 | 109.5° | 109.5° |
S1 | N1 | C2 | 126.2° | 120.0° |
N1 | S1 | O1 | 106.9° | 104.3° |
N1 | S1 | O2 | 107.5° | 104.2° |
S1 | N1 | H1 | 105.1° | 120.0° |
N1 | C2 | C7 | 123.5° | 120.0° |
N1 | C2 | C3 | 116.9° | 120.1° |
C2 | N1 | H1 | 105.2° | 120.0° |
O1 | S1 | O2 | 118.3° | 121.1° |
C2 | C7 | C6 | 120.0° | 119.9° |
C7 | C2 | C3 | 119.6° | 119.9° |
C2 | C7 | H4 | 120.0° | 120.1° |
C7 | C6 | C5 | 120.7° | 120.1° |
C7 | C6 | H3 | 119.6° | 119.9° |
C6 | C7 | H4 | 120.0° | 120.1° |
C2 | C3 | C4 | 119.9° | 119.9° |
C2 | C3 | H10 | 120.0° | 120.0° |
C6 | C5 | C4 | 118.3° | 120.1° |
C6 | C5 | C8 | 122.7° | 119.9° |
C5 | C6 | H3 | 119.7° | 120.0° |
C3 | C4 | C5 | 121.4° | 120.1° |
C3 | C4 | H2 | 119.3° | 120.0° |
C4 | C3 | H10 | 120.0° | 120.0° |
C4 | C5 | C8 | 119.0° | 120.0° |
C5 | C4 | H2 | 119.3° | 119.9° |
C5 | C8 | N2 | 113.1° | 109.4° |
C5 | C8 | H5 | 108.5° | 109.5° |
C5 | C8 | H6 | 108.5° | 109.4° |
N2 | C8 | H5 | 108.6° | 109.5° |
N2 | C8 | H6 | 108.6° | 109.5° |
C8 | N2 | H11 | 109.5° | 111.0° |
C8 | N2 | H12 | 109.5° | 111.0° |
H5 | C8 | H6 | 109.5° | 109.5° |
H7 | C1 | H8 | 109.5° | 109.5° |
H7 | C1 | H9 | 109.4° | 109.5° |
H8 | C1 | H9 | 109.5° | 109.5° |
H11 | N2 | H12 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | S1 | N1 | O1 | 115.8° | 116.0° |
C1 | S1 | N1 | O2 | 116.3° | 116.1° |
C1 | S1 | N1 | C2 | 135.1° | 60.7° |
C1 | S1 | O1 | O2 | 124.0° | 131.6° |
C1 | S1 | N1 | H1 | 102.6° | 119.6° |
S1 | C1 | H7 | H8 | 120.0° | 120.0° |
S1 | C1 | H7 | H9 | 120.0° | 120.0° |
S1 | C1 | H8 | H9 | 120.0° | 120.0° |
S1 | N1 | C2 | H1 | 122.2° | 179.7° |
N1 | S1 | O1 | O2 | 121.3° | 116.7° |
S1 | N1 | C2 | C7 | 132.1° | 134.6° |
S1 | N1 | C2 | C3 | 46.7° | 45.2° |
N1 | S1 | C1 | H7 | 180.0° | 65.3° |
N1 | S1 | C1 | H8 | 60.0° | 174.7° |
N1 | S1 | C1 | H9 | 60.0° | 54.7° |
C2 | N1 | S1 | O1 | 109.0° | 55.4° |
C2 | N1 | S1 | O2 | 18.9° | 176.8° |
N1 | C2 | C7 | C3 | 178.7° | 179.8° |
N1 | C2 | C7 | C6 | 178.9° | 179.9° |
N1 | C2 | C3 | C4 | 179.0° | 179.7° |
N1 | C2 | C7 | H4 | 1.1° | 0.2° |
N1 | C2 | C3 | H10 | 1.0° | 0.0° |
O1 | S1 | N1 | H1 | 13.2° | 124.4° |
O1 | S1 | C1 | H7 | 65.2° | 46.3° |
O1 | S1 | C1 | H8 | 174.8° | 73.7° |
O1 | S1 | C1 | H9 | 54.7° | 166.3° |
O2 | S1 | N1 | H1 | 141.1° | 3.5° |
O2 | S1 | C1 | H7 | 64.4° | 176.9° |
O2 | S1 | C1 | H8 | 55.6° | 63.1° |
O2 | S1 | C1 | H9 | 175.6° | 56.9° |
C2 | C7 | C6 | H4 | 180.0° | 179.7° |
C2 | C7 | C6 | C5 | 0.0° | 0.0° |
C7 | C2 | C3 | C4 | 0.2° | 0.6° |
C7 | C2 | N1 | H1 | 105.7° | 45.7° |
C2 | C7 | C6 | H3 | 180.0° | 180.0° |
C7 | C2 | C3 | H10 | 179.8° | 179.7° |
C6 | C7 | C2 | C3 | 0.2° | 0.3° |
C7 | C6 | C5 | H3 | 180.0° | 179.9° |
C7 | C6 | C5 | C4 | 0.3° | 0.1° |
C7 | C6 | C5 | C8 | 179.7° | 180.0° |
C2 | C3 | C4 | H10 | 180.0° | 179.7° |
C2 | C3 | C4 | C5 | 0.1° | 0.6° |
C3 | C2 | N1 | H1 | 75.5° | 134.5° |
C2 | C3 | C4 | H2 | 179.9° | 179.7° |
C3 | C2 | C7 | H4 | 179.8° | 180.0° |
C6 | C5 | C4 | C3 | 0.3° | 0.4° |
C6 | C5 | C4 | C8 | 179.4° | 179.9° |
C6 | C5 | C8 | N2 | 23.9° | 90.1° |
C6 | C5 | C4 | H2 | 179.7° | 180.0° |
C5 | C6 | C7 | H4 | 180.0° | 179.8° |
C6 | C5 | C8 | H5 | 144.4° | 29.9° |
C6 | C5 | C8 | H6 | 96.7° | 150.0° |
C3 | C4 | C5 | H2 | 180.0° | 179.7° |
C3 | C4 | C5 | C8 | 179.7° | 179.7° |
C4 | C5 | C8 | N2 | 155.6° | 90.0° |
C4 | C5 | C6 | H3 | 179.7° | 180.0° |
C4 | C5 | C8 | H5 | 35.0° | 150.0° |
C4 | C5 | C8 | H6 | 83.9° | 29.9° |
C5 | C4 | C3 | H10 | 179.9° | 179.7° |
C5 | C8 | N2 | H5 | 120.5° | 120.0° |
C5 | C8 | N2 | H6 | 120.5° | 119.9° |
C8 | C5 | C4 | H2 | 0.3° | 0.1° |
C8 | C5 | C6 | H3 | 0.3° | 0.1° |
C5 | C8 | H5 | H6 | 118.3° | 120.0° |
C5 | C8 | N2 | H11 | 180.0° | 56.1° |
C5 | C8 | N2 | H12 | 60.0° | 180.0° |
N2 | C8 | H5 | H6 | 118.4° | 120.1° |
C8 | N2 | H11 | H12 | 120.0° | 123.9° |
H2 | C4 | C3 | H10 | 0.1° | 0.0° |
H3 | C6 | C7 | H4 | 0.0° | 0.3° |
H5 | C8 | N2 | H11 | 59.5° | 63.9° |
H5 | C8 | N2 | H12 | 179.5° | 60.0° |
H6 | C8 | N2 | H11 | 59.5° | 176.0° |
H6 | C8 | N2 | H12 | 60.5° | 60.0° |
H7 | C1 | H8 | H9 | 120.0° | 120.0° |