NHK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O4 | S1 | doub | 1.42Å | 1.45Å | |
S1 | O3 | doub | 1.42Å | 1.44Å | |
S1 | N2 | sing | 1.66Å | 1.55Å | |
S1 | C3 | sing | 1.76Å | 1.60Å | |
N2 | C10 | sing | 1.46Å | 1.47Å | |
N2 | C8 | sing | 1.46Å | 1.46Å | |
C10 | C9 | sing | 1.51Å | 1.52Å | |
C9 | O1 | doub | 1.21Å | 1.22Å | |
C9 | N1 | sing | 1.35Å | 1.34Å | |
N1 | O2 | sing | 1.42Å | 1.39Å | |
C8 | C6 | sing | 1.53Å | 1.53Å | |
C6 | O6 | sing | 1.43Å | 1.43Å | |
C3 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
C3 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
C5 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C7 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C4 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
C4 | O5 | sing | 1.36Å | 1.38Å | |
C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
O5 | C11 | sing | 1.43Å | 1.43Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H10A | sing | 1.09Å | 1.10Å | |
N1 | HN1 | sing | 0.97Å | 1.00Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H8A | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H6A | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
C11 | H11B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O4 | S1 | O3 | 111.4° | 123.2° |
O4 | S1 | N2 | 108.8° | 106.4° |
O4 | S1 | C3 | 108.6° | 106.4° |
O3 | S1 | N2 | 110.7° | 106.4° |
O3 | S1 | C3 | 107.6° | 106.4° |
N2 | S1 | C3 | 109.7° | 107.2° |
S1 | N2 | C10 | 121.6° | 120.0° |
S1 | N2 | C8 | 118.4° | 120.0° |
S1 | C3 | C5 | 119.4° | 119.9° |
S1 | C3 | C1 | 120.8° | 120.0° |
C10 | N2 | C8 | 119.8° | 120.0° |
N2 | C10 | C9 | 108.7° | 109.5° |
N2 | C10 | H10 | 109.7° | 109.5° |
N2 | C10 | H10A | 109.7° | 109.5° |
N2 | C8 | C6 | 110.5° | 109.5° |
N2 | C8 | H8 | 109.2° | 109.5° |
N2 | C8 | H8A | 109.1° | 109.5° |
C10 | C9 | O1 | 120.4° | 120.0° |
C10 | C9 | N1 | 116.7° | 120.0° |
C9 | C10 | H10 | 109.7° | 109.5° |
C9 | C10 | H10A | 109.7° | 109.4° |
O1 | C9 | N1 | 122.8° | 120.0° |
C9 | N1 | O2 | 120.0° | 120.0° |
C9 | N1 | HN1 | 120.0° | 120.0° |
O2 | N1 | HN1 | 120.0° | 120.0° |
N1 | O2 | HO2 | 109.5° | 114.0° |
C8 | C6 | O6 | 109.8° | 109.4° |
C6 | C8 | H8 | 109.1° | 109.5° |
C6 | C8 | H8A | 109.1° | 109.5° |
C8 | C6 | H6 | 109.4° | 109.4° |
C8 | C6 | H6A | 109.3° | 109.5° |
O6 | C6 | H6 | 109.4° | 109.5° |
O6 | C6 | H6A | 109.4° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
C5 | C3 | C1 | 119.8° | 120.1° |
C3 | C5 | C7 | 120.3° | 120.0° |
C3 | C5 | H5 | 119.9° | 120.0° |
C3 | C1 | C2 | 119.5° | 120.1° |
C3 | C1 | H1 | 120.2° | 119.9° |
C5 | C7 | C4 | 120.3° | 120.0° |
C7 | C5 | H5 | 119.9° | 120.0° |
C5 | C7 | H7 | 119.8° | 120.0° |
C7 | C4 | C2 | 119.6° | 119.9° |
C7 | C4 | O5 | 117.7° | 120.1° |
C4 | C7 | H7 | 119.8° | 120.0° |
C2 | C4 | O5 | 122.7° | 120.1° |
C4 | C2 | C1 | 120.4° | 119.9° |
C4 | C2 | H2 | 119.8° | 120.0° |
C4 | O5 | C11 | 125.7° | 117.0° |
C1 | C2 | H2 | 119.8° | 120.1° |
C2 | C1 | H1 | 120.2° | 119.9° |
O5 | C11 | H11 | 109.5° | 109.5° |
O5 | C11 | H11A | 109.4° | 109.5° |
O5 | C11 | H11B | 109.5° | 109.5° |
H10 | C10 | H10A | 109.2° | 109.4° |
H8 | C8 | H8A | 109.8° | 109.5° |
H6 | C6 | H6A | 109.6° | 109.5° |
H11 | C11 | H11A | 109.5° | 109.4° |
H11 | C11 | H11B | 109.4° | 109.5° |
H11A | C11 | H11B | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O4 | S1 | O3 | N2 | 121.2° | 123.0° |
O4 | S1 | O3 | C3 | 118.9° | 122.9° |
O4 | S1 | N2 | C3 | 118.7° | 113.5° |
O4 | S1 | N2 | C10 | 21.3° | 156.5° |
O4 | S1 | N2 | C8 | 163.6° | 23.5° |
O4 | S1 | C3 | C5 | 23.9° | 23.6° |
O4 | S1 | C3 | C1 | 153.6° | 156.2° |
O3 | S1 | N2 | C3 | 118.6° | 113.5° |
O3 | S1 | N2 | C10 | 144.1° | 23.5° |
O3 | S1 | N2 | C8 | 40.8° | 156.5° |
O3 | S1 | C3 | C5 | 144.6° | 156.5° |
O3 | S1 | C3 | C1 | 32.9° | 23.3° |
S1 | N2 | C10 | C8 | 175.1° | 180.0° |
S1 | N2 | C10 | C9 | 90.9° | 95.0° |
S1 | N2 | C8 | C6 | 144.8° | 95.0° |
N2 | S1 | C3 | C5 | 94.9° | 90.0° |
N2 | S1 | C3 | C1 | 87.6° | 90.3° |
S1 | N2 | C10 | H10 | 149.1° | 145.0° |
S1 | N2 | C10 | H10A | 29.1° | 25.0° |
S1 | N2 | C8 | H8 | 95.2° | 145.0° |
S1 | N2 | C8 | H8A | 24.8° | 25.0° |
C3 | S1 | N2 | C10 | 97.4° | 90.0° |
C3 | S1 | N2 | C8 | 77.8° | 90.0° |
S1 | C3 | C5 | C1 | 177.5° | 179.8° |
S1 | C3 | C5 | C7 | 178.4° | 180.0° |
S1 | C3 | C1 | C2 | 179.2° | 179.7° |
S1 | C3 | C5 | H5 | 1.6° | 0.0° |
S1 | C3 | C1 | H1 | 0.8° | 0.0° |
N2 | C10 | C9 | H10 | 120.0° | 120.0° |
N2 | C10 | C9 | H10A | 120.0° | 120.0° |
N2 | C10 | C9 | O1 | 55.9° | 0.0° |
N2 | C10 | C9 | N1 | 122.3° | 180.0° |
C10 | N2 | C8 | C6 | 40.0° | 85.0° |
N2 | C10 | H10 | H10A | 120.3° | 120.0° |
C10 | N2 | C8 | H8 | 80.0° | 35.0° |
C10 | N2 | C8 | H8A | 159.9° | 155.0° |
C8 | N2 | C10 | C9 | 84.2° | 85.0° |
N2 | C8 | C6 | H8 | 120.0° | 120.0° |
N2 | C8 | C6 | H8A | 120.0° | 120.0° |
N2 | C8 | C6 | O6 | 66.5° | 65.0° |
C8 | N2 | C10 | H10 | 35.9° | 35.0° |
C8 | N2 | C10 | H10A | 155.8° | 155.0° |
N2 | C8 | H8 | H8A | 119.6° | 120.0° |
N2 | C8 | C6 | H6 | 53.5° | 175.0° |
N2 | C8 | C6 | H6A | 173.5° | 55.0° |
C10 | C9 | O1 | N1 | 178.1° | 180.0° |
C10 | C9 | N1 | O2 | 178.0° | 180.0° |
C9 | C10 | H10 | H10A | 120.3° | 120.0° |
C10 | C9 | N1 | HN1 | 2.0° | 0.0° |
O1 | C9 | N1 | O2 | 0.1° | 0.0° |
O1 | C9 | C10 | H10 | 64.1° | 120.0° |
O1 | C9 | C10 | H10A | 175.9° | 120.1° |
O1 | C9 | N1 | HN1 | 179.8° | 180.0° |
C9 | N1 | O2 | HN1 | 180.0° | 180.0° |
N1 | C9 | C10 | H10 | 117.7° | 60.0° |
N1 | C9 | C10 | H10A | 2.3° | 60.0° |
C9 | N1 | O2 | HO2 | 0.0° | 180.0° |
C8 | C6 | O6 | H6 | 120.0° | 119.9° |
C8 | C6 | O6 | H6A | 120.0° | 120.0° |
C6 | C8 | H8 | H8A | 119.5° | 120.0° |
C8 | C6 | H6 | H6A | 119.8° | 120.0° |
C8 | C6 | O6 | HO6 | 180.0° | 180.0° |
O6 | C6 | C8 | H8 | 173.5° | 55.0° |
O6 | C6 | C8 | H8A | 53.5° | 175.0° |
O6 | C6 | H6 | H6A | 119.9° | 120.1° |
C3 | C5 | C7 | H5 | 180.0° | 180.0° |
C3 | C5 | C7 | C4 | 0.2° | 0.1° |
C5 | C3 | C1 | C2 | 1.7° | 0.5° |
C3 | C5 | C7 | H7 | 179.8° | 180.0° |
C5 | C3 | C1 | H1 | 178.3° | 179.8° |
C1 | C3 | C5 | C7 | 0.9° | 0.2° |
C3 | C1 | C2 | C4 | 1.4° | 0.5° |
C3 | C1 | C2 | H1 | 180.0° | 179.7° |
C1 | C3 | C5 | H5 | 179.1° | 179.7° |
C3 | C1 | C2 | H2 | 178.6° | 179.7° |
C5 | C7 | C4 | H7 | 180.0° | 179.9° |
C5 | C7 | C4 | C2 | 0.5° | 0.1° |
C5 | C7 | C4 | O5 | 179.6° | 180.0° |
C7 | C4 | C2 | O5 | 179.1° | 180.0° |
C7 | C4 | C2 | C1 | 0.4° | 0.2° |
C7 | C4 | O5 | C11 | 166.2° | 179.9° |
C4 | C7 | C5 | H5 | 179.8° | 180.0° |
C7 | C4 | C2 | H2 | 179.7° | 180.0° |
C4 | C2 | C1 | H2 | 180.0° | 179.8° |
C2 | C4 | O5 | C11 | 12.9° | 0.0° |
C2 | C4 | C7 | H7 | 179.5° | 180.0° |
C4 | C2 | C1 | H1 | 178.5° | 179.8° |
O5 | C4 | C2 | C1 | 178.7° | 179.8° |
O5 | C4 | C7 | H7 | 0.4° | 0.0° |
O5 | C4 | C2 | H2 | 1.2° | 0.0° |
C4 | O5 | C11 | H11 | 180.0° | 59.9° |
C4 | O5 | C11 | H11A | 60.0° | 60.0° |
C4 | O5 | C11 | H11B | 60.0° | 180.0° |
O5 | C11 | H11 | H11A | 120.0° | 120.0° |
O5 | C11 | H11 | H11B | 120.0° | 120.1° |
O5 | C11 | H11A | H11B | 120.0° | 120.0° |
HN1 | N1 | O2 | HO2 | 180.0° | 0.0° |
H8 | C8 | C6 | H6 | 66.5° | 65.0° |
H8 | C8 | C6 | H6A | 53.5° | 175.0° |
H8A | C8 | C6 | H6 | 173.5° | 55.0° |
H8A | C8 | C6 | H6A | 66.5° | 65.0° |
H6 | C6 | O6 | HO6 | 60.0° | 60.0° |
H6A | C6 | O6 | HO6 | 60.0° | 60.1° |
H5 | C5 | C7 | H7 | 0.2° | 0.0° |
H2 | C2 | C1 | H1 | 1.5° | 0.0° |
H11 | C11 | H11A | H11B | 120.0° | 120.0° |