C96
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S2 | O4 | doub | 1.42Å | 1.44Å | |
S2 | N6 | sing | 1.66Å | 1.60Å | |
S2 | C16 | sing | 1.76Å | 1.76Å | |
O3 | S2 | doub | 1.42Å | 1.44Å | |
N6 | H6N1 | sing | 0.97Å | 1.00Å | |
N6 | H6N2 | sing | 0.97Å | 1.00Å | |
C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
C13 | C4 | sing | 1.47Å | 1.50Å | Aromatic |
C18 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C4 | O2 | sing | 1.35Å | 1.37Å | Aromatic |
C4 | C3 | doub | 1.37Å | 1.39Å | Aromatic |
O2 | C1 | sing | 1.35Å | 1.37Å | Aromatic |
C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C1 | C6 | sing | 1.41Å | 1.48Å | |
C6 | C7 | doub | 1.36Å | 1.35Å | |
C6 | C20 | sing | 1.51Å | 1.50Å | |
C7 | S1 | sing | 1.77Å | 1.66Å | |
C7 | C8 | sing | 1.46Å | 1.39Å | |
S1 | C9 | sing | 1.77Å | 1.66Å | |
C9 | N3 | doub | 1.31Å | 1.27Å | |
C9 | N2 | sing | 1.37Å | 1.34Å | |
N3 | H3N2 | sing | 0.97Å | 1.00Å | |
N2 | C8 | sing | 1.32Å | 1.34Å | |
N2 | H3N1 | sing | 0.97Å | 1.00Å | |
C8 | O1 | doub | 1.22Å | 1.23Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C20 | H203 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O4 | S2 | N6 | 109.5° | 106.4° |
O4 | S2 | C16 | 109.3° | 106.4° |
O4 | S2 | O3 | 109.4° | 123.2° |
N6 | S2 | C16 | 109.6° | 107.2° |
N6 | S2 | O3 | 109.6° | 106.4° |
S2 | N6 | H6N1 | 109.5° | 120.0° |
S2 | N6 | H6N2 | 109.5° | 120.0° |
C16 | S2 | O3 | 109.5° | 106.4° |
S2 | C16 | C17 | 119.6° | 119.9° |
S2 | C16 | C15 | 120.3° | 119.8° |
H6N1 | N6 | H6N2 | 109.5° | 120.0° |
C17 | C16 | C15 | 120.2° | 120.3° |
C16 | C17 | C18 | 119.8° | 120.1° |
C16 | C17 | H17 | 120.1° | 119.9° |
C16 | C15 | H15 | 120.0° | 119.9° |
C16 | C15 | C14 | 120.0° | 120.2° |
H15 | C15 | C14 | 120.0° | 119.9° |
C15 | C14 | H14 | 120.2° | 120.1° |
C15 | C14 | C13 | 119.6° | 119.8° |
H14 | C14 | C13 | 120.2° | 120.1° |
C14 | C13 | C4 | 120.9° | 120.2° |
C14 | C13 | C18 | 120.2° | 119.7° |
C4 | C13 | C18 | 118.9° | 120.2° |
C13 | C4 | O2 | 124.5° | 125.7° |
C13 | C4 | C3 | 127.3° | 125.6° |
C13 | C18 | H18 | 119.9° | 120.1° |
C13 | C18 | C17 | 120.2° | 119.9° |
H18 | C18 | C17 | 119.9° | 120.0° |
C18 | C17 | H17 | 120.1° | 120.0° |
O2 | C4 | C3 | 108.2° | 108.7° |
C4 | O2 | C1 | 109.0° | 109.4° |
C4 | C3 | C2 | 107.4° | 107.1° |
C4 | C3 | H3 | 126.3° | 126.4° |
O2 | C1 | C2 | 107.9° | 108.0° |
O2 | C1 | C6 | 124.9° | 126.0° |
C2 | C3 | H3 | 126.3° | 126.5° |
C3 | C2 | C1 | 107.5° | 106.8° |
C3 | C2 | H2 | 126.3° | 126.6° |
C1 | C2 | H2 | 126.3° | 126.6° |
C2 | C1 | C6 | 127.1° | 126.0° |
C1 | C6 | C7 | 119.6° | 120.0° |
C1 | C6 | C20 | 119.8° | 120.0° |
C7 | C6 | C20 | 120.2° | 120.0° |
C6 | C7 | S1 | 124.1° | 127.7° |
C6 | C7 | C8 | 125.1° | 127.7° |
C6 | C20 | H201 | 109.5° | 109.5° |
C6 | C20 | H202 | 109.5° | 109.5° |
C6 | C20 | H203 | 109.5° | 109.5° |
S1 | C7 | C8 | 110.7° | 104.6° |
C7 | S1 | C9 | 92.0° | 94.7° |
C7 | C8 | N2 | 111.8° | 115.4° |
C7 | C8 | O1 | 124.4° | 122.3° |
S1 | C9 | N3 | 123.8° | 126.7° |
S1 | C9 | N2 | 112.2° | 106.6° |
N3 | C9 | N2 | 124.0° | 126.7° |
C9 | N3 | H3N2 | 108.3° | 120.0° |
C9 | N2 | C8 | 113.3° | 118.7° |
C9 | N2 | H3N1 | 123.3° | 120.6° |
C8 | N2 | H3N1 | 123.4° | 120.7° |
N2 | C8 | O1 | 123.8° | 122.3° |
H201 | C20 | H202 | 109.4° | 109.5° |
H201 | C20 | H203 | 109.5° | 109.4° |
H202 | C20 | H203 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O4 | S2 | N6 | C16 | 119.9° | 113.5° |
O4 | S2 | N6 | O3 | 120.0° | 133.0° |
O4 | S2 | C16 | O3 | 119.8° | 133.0° |
O4 | S2 | N6 | H6N1 | 110.9° | 6.5° |
O4 | S2 | N6 | H6N2 | 129.1° | 173.5° |
O4 | S2 | C16 | C17 | 69.4° | 23.5° |
O4 | S2 | C16 | C15 | 108.8° | 156.7° |
N6 | S2 | C16 | O3 | 120.2° | 113.5° |
S2 | N6 | H6N1 | H6N2 | 120.0° | 179.9° |
N6 | S2 | C16 | C17 | 50.6° | 90.0° |
N6 | S2 | C16 | C15 | 131.3° | 89.7° |
C16 | S2 | N6 | H6N1 | 129.2° | 120.0° |
C16 | S2 | N6 | H6N2 | 9.2° | 60.0° |
S2 | C16 | C17 | C15 | 178.1° | 179.8° |
S2 | C16 | C15 | H15 | 1.0° | 0.0° |
S2 | C16 | C15 | C14 | 179.0° | 180.0° |
S2 | C16 | C17 | C18 | 178.6° | 179.7° |
S2 | C16 | C17 | H17 | 1.4° | 0.0° |
O3 | S2 | N6 | H6N1 | 9.1° | 126.4° |
O3 | S2 | N6 | H6N2 | 110.9° | 53.5° |
O3 | S2 | C16 | C17 | 170.8° | 156.4° |
O3 | S2 | C16 | C15 | 11.1° | 23.8° |
C17 | C16 | C15 | H15 | 179.1° | 179.8° |
C17 | C16 | C15 | C14 | 0.9° | 0.3° |
C16 | C17 | C18 | C13 | 0.4° | 0.5° |
C16 | C17 | C18 | H18 | 179.6° | 179.8° |
C16 | C17 | C18 | H17 | 180.0° | 179.7° |
C16 | C15 | H15 | C14 | 180.0° | 180.0° |
C16 | C15 | C14 | H14 | 179.5° | 179.9° |
C16 | C15 | C14 | C13 | 0.5° | 0.0° |
C15 | C16 | C17 | C18 | 0.5° | 0.5° |
C15 | C16 | C17 | H17 | 179.5° | 179.8° |
H15 | C15 | C14 | H14 | 0.5° | 0.1° |
H15 | C15 | C14 | C13 | 179.5° | 180.0° |
C15 | C14 | H14 | C13 | 180.0° | 179.9° |
C15 | C14 | C13 | C4 | 179.1° | 180.0° |
C15 | C14 | C13 | C18 | 0.4° | 0.0° |
H14 | C14 | C13 | C4 | 0.9° | 0.1° |
H14 | C14 | C13 | C18 | 179.6° | 179.9° |
C14 | C13 | C4 | C18 | 178.7° | 179.9° |
C14 | C13 | C18 | H18 | 179.2° | 180.0° |
C14 | C13 | C18 | C17 | 0.8° | 0.2° |
C14 | C13 | C4 | O2 | 173.1° | 0.1° |
C14 | C13 | C4 | C3 | 4.6° | 179.7° |
C4 | C13 | C18 | H18 | 0.4° | 0.0° |
C4 | C13 | C18 | C17 | 179.5° | 179.7° |
C13 | C4 | O2 | C3 | 178.1° | 179.8° |
C13 | C4 | O2 | C1 | 179.6° | 179.9° |
C13 | C4 | C3 | C2 | 179.5° | 179.9° |
C13 | C4 | C3 | H3 | 0.5° | 0.1° |
C13 | C18 | H18 | C17 | 180.0° | 179.7° |
C13 | C18 | C17 | H17 | 179.6° | 179.8° |
C18 | C13 | C4 | O2 | 5.6° | 180.0° |
C18 | C13 | C4 | C3 | 176.7° | 0.2° |
H18 | C18 | C17 | H17 | 0.4° | 0.0° |
O2 | C4 | C3 | C2 | 1.5° | 0.2° |
O2 | C4 | C3 | H3 | 178.6° | 179.7° |
C4 | O2 | C1 | C2 | 2.2° | 0.2° |
C4 | O2 | C1 | C6 | 179.6° | 179.9° |
C3 | C4 | O2 | C1 | 2.3° | 0.3° |
C4 | C3 | C2 | H3 | 180.0° | 179.9° |
C4 | C3 | C2 | C1 | 0.1° | 0.1° |
C4 | C3 | C2 | H2 | 179.9° | 179.9° |
O2 | C1 | C2 | C3 | 1.2° | 0.0° |
O2 | C1 | C2 | C6 | 177.4° | 179.8° |
O2 | C1 | C2 | H2 | 178.8° | 179.8° |
O2 | C1 | C6 | C7 | 8.4° | 65.0° |
O2 | C1 | C6 | C20 | 178.1° | 115.0° |
C3 | C2 | C1 | H2 | 180.0° | 179.8° |
C3 | C2 | C1 | C6 | 178.6° | 179.8° |
H3 | C3 | C2 | C1 | 179.9° | 179.8° |
H3 | C3 | C2 | H2 | 0.1° | 0.0° |
C2 | C1 | C6 | C7 | 174.6° | 115.2° |
C2 | C1 | C6 | C20 | 1.1° | 64.8° |
H2 | C2 | C1 | C6 | 1.4° | 0.0° |
C1 | C6 | C7 | C20 | 173.5° | 180.0° |
C1 | C6 | C7 | S1 | 7.5° | 0.1° |
C1 | C6 | C7 | C8 | 177.1° | 179.7° |
C1 | C6 | C20 | H201 | 125.5° | 90.0° |
C1 | C6 | C20 | H202 | 5.5° | 150.0° |
C1 | C6 | C20 | H203 | 114.5° | 30.0° |
C6 | C7 | S1 | C8 | 176.0° | 179.7° |
C6 | C7 | S1 | C9 | 176.7° | 180.0° |
C6 | C7 | C8 | N2 | 176.9° | 179.8° |
C6 | C7 | C8 | O1 | 3.8° | 0.0° |
C7 | C6 | C20 | H201 | 47.9° | 90.0° |
C7 | C6 | C20 | H202 | 167.9° | 30.0° |
C7 | C6 | C20 | H203 | 72.1° | 150.0° |
C20 | C6 | C7 | S1 | 166.0° | 179.9° |
C20 | C6 | C7 | C8 | 9.4° | 0.3° |
C6 | C20 | H201 | H202 | 120.0° | 120.0° |
C6 | C20 | H201 | H203 | 120.0° | 120.0° |
C6 | C20 | H202 | H203 | 120.0° | 120.0° |
C7 | S1 | C9 | N3 | 180.0° | 180.0° |
C7 | S1 | C9 | N2 | 0.4° | 0.0° |
S1 | C7 | C8 | N2 | 0.9° | 0.5° |
S1 | C7 | C8 | O1 | 179.8° | 179.7° |
C8 | C7 | S1 | C9 | 0.7° | 0.3° |
C7 | C8 | N2 | C9 | 0.6° | 0.6° |
C7 | C8 | N2 | O1 | 179.3° | 179.8° |
C7 | C8 | N2 | H3N1 | 179.4° | 179.8° |
S1 | C9 | N3 | N2 | 179.6° | 179.9° |
S1 | C9 | N3 | H3N2 | 180.0° | 180.0° |
S1 | C9 | N2 | C8 | 0.1° | 0.3° |
S1 | C9 | N2 | H3N1 | 180.0° | 180.0° |
N3 | C9 | N2 | C8 | 179.6° | 179.6° |
N3 | C9 | N2 | H3N1 | 0.4° | 0.0° |
N2 | C9 | N3 | H3N2 | 0.4° | 0.0° |
C9 | N2 | C8 | H3N1 | 180.0° | 179.7° |
C9 | N2 | C8 | O1 | 179.9° | 179.7° |
H3N1 | N2 | C8 | O1 | 0.1° | 0.0° |
H201 | C20 | H202 | H203 | 120.0° | 120.0° |