DA4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | S2 | sing | 1.66Å | 1.65Å | |
S2 | O3 | doub | 1.42Å | 1.46Å | |
S2 | O4 | doub | 1.42Å | 1.43Å | |
S2 | C5 | sing | 1.76Å | 1.78Å | |
C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
C7 | C11 | sing | 1.43Å | 1.45Å | |
C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
C11 | C12 | trip | 1.17Å | 1.22Å | |
N1 | HN1 | sing | 0.97Å | 1.00Å | |
N1 | HN1A | sing | 0.97Å | 1.00Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.05Å | 1.06Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | S2 | O3 | 107.7° | 106.4° |
N1 | S2 | O4 | 110.1° | 106.4° |
N1 | S2 | C5 | 106.6° | 107.2° |
S2 | N1 | HN1 | 109.5° | 120.0° |
S2 | N1 | HN1A | 109.5° | 120.0° |
O3 | S2 | O4 | 115.9° | 123.2° |
O3 | S2 | C5 | 108.0° | 106.4° |
O4 | S2 | C5 | 108.2° | 106.4° |
S2 | C5 | C6 | 121.7° | 119.9° |
S2 | C5 | C10 | 115.4° | 119.9° |
C6 | C5 | C10 | 122.9° | 120.1° |
C5 | C6 | C7 | 118.8° | 119.8° |
C5 | C6 | H6 | 120.6° | 120.1° |
C5 | C10 | C9 | 118.1° | 120.3° |
C5 | C10 | H10 | 121.0° | 119.9° |
C6 | C7 | C8 | 119.2° | 119.8° |
C6 | C7 | C11 | 123.3° | 120.1° |
C7 | C6 | H6 | 120.6° | 120.1° |
C8 | C7 | C11 | 117.5° | 120.1° |
C7 | C8 | C9 | 121.2° | 119.9° |
C7 | C8 | H8 | 119.4° | 120.1° |
C7 | C11 | C12 | 158.1° | 179.9° |
C8 | C9 | C10 | 119.9° | 120.1° |
C9 | C8 | H8 | 119.4° | 120.1° |
C8 | C9 | H9 | 120.1° | 119.9° |
C10 | C9 | H9 | 120.0° | 120.0° |
C9 | C10 | H10 | 121.0° | 119.8° |
C11 | C12 | H12 | 180.0° | 179.9° |
HN1 | N1 | HN1A | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | S2 | O3 | O4 | 123.7° | 123.0° |
N1 | S2 | O3 | C5 | 114.8° | 114.1° |
N1 | S2 | O4 | C5 | 116.1° | 114.1° |
N1 | S2 | C5 | C6 | 124.2° | 89.9° |
N1 | S2 | C5 | C10 | 55.2° | 90.2° |
S2 | N1 | HN1 | HN1A | 120.0° | 179.6° |
O3 | S2 | O4 | C5 | 121.4° | 122.9° |
O3 | S2 | C5 | C6 | 120.3° | 23.6° |
O3 | S2 | C5 | C10 | 60.2° | 156.2° |
O3 | S2 | N1 | HN1 | 180.0° | 113.6° |
O3 | S2 | N1 | HN1A | 60.0° | 66.8° |
O4 | S2 | C5 | C6 | 5.9° | 156.5° |
O4 | S2 | C5 | C10 | 173.6° | 23.3° |
O4 | S2 | N1 | HN1 | 52.8° | 113.5° |
O4 | S2 | N1 | HN1A | 172.8° | 66.1° |
S2 | C5 | C6 | C10 | 179.4° | 179.8° |
S2 | C5 | C6 | C7 | 179.6° | 180.0° |
S2 | C5 | C10 | C9 | 179.2° | 179.8° |
C5 | S2 | N1 | HN1 | 64.3° | 0.0° |
C5 | S2 | N1 | HN1A | 55.7° | 179.7° |
S2 | C5 | C6 | H6 | 0.4° | 0.0° |
S2 | C5 | C10 | H10 | 0.8° | 0.1° |
C5 | C6 | C7 | H6 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 0.6° | 0.1° |
C5 | C6 | C7 | C11 | 179.8° | 180.0° |
C6 | C5 | C10 | C9 | 1.4° | 0.4° |
C6 | C5 | C10 | H10 | 178.6° | 179.7° |
C10 | C5 | C6 | C7 | 1.0° | 0.2° |
C5 | C10 | C9 | C8 | 1.4° | 0.4° |
C5 | C10 | C9 | H10 | 180.0° | 179.8° |
C10 | C5 | C6 | H6 | 179.0° | 179.8° |
C5 | C10 | C9 | H9 | 178.6° | 179.8° |
C6 | C7 | C8 | C11 | 179.6° | 180.0° |
C6 | C7 | C8 | C9 | 0.7° | 0.0° |
C6 | C7 | C11 | C12 | 176.4° | 120.3° |
C6 | C7 | C8 | H8 | 179.4° | 180.0° |
C7 | C8 | C9 | H8 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 1.1° | 0.2° |
C8 | C7 | C11 | C12 | 3.2° | 59.6° |
C8 | C7 | C6 | H6 | 179.4° | 180.0° |
C7 | C8 | C9 | H9 | 178.9° | 180.0° |
C11 | C7 | C8 | C9 | 179.7° | 180.0° |
C11 | C7 | C6 | H6 | 0.2° | 0.0° |
C11 | C7 | C8 | H8 | 0.3° | 0.1° |
C7 | C11 | C12 | H12 | 9.4° | 167.6° |
C8 | C9 | C10 | H9 | 180.0° | 179.8° |
C8 | C9 | C10 | H10 | 178.6° | 179.7° |
C10 | C9 | C8 | H8 | 178.9° | 179.7° |
H8 | C8 | C9 | H9 | 1.0° | 0.0° |
H9 | C9 | C10 | H10 | 1.4° | 0.0° |