7O8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.51Å | Aromatic |
C17 | CL | sing | 1.74Å | 1.78Å | |
C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.51Å | 1.48Å | |
C14 | C19 | doub | 1.38Å | 1.36Å | Aromatic |
C13 | S12 | sing | 1.81Å | 1.89Å | |
S12 | C10 | sing | 1.76Å | 1.73Å | |
C10 | C9 | doub | 1.34Å | 1.38Å | Aromatic |
C10 | S11 | sing | 1.76Å | 1.70Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.35Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
S11 | C7 | sing | 1.76Å | 1.62Å | Aromatic |
C8 | C7 | doub | 1.33Å | 1.49Å | Aromatic |
C7 | S1 | sing | 1.76Å | 1.78Å | |
N4 | S1 | sing | 1.66Å | 1.65Å | |
O3 | S1 | doub | 1.42Å | 1.40Å | |
S1 | O2 | doub | 1.42Å | 1.40Å | |
C16 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.08Å | 1.08Å | |
C18 | H3 | sing | 1.08Å | 1.08Å | |
C19 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.08Å | 1.08Å | |
C8 | H10 | sing | 1.08Å | 1.08Å | |
N4 | H13 | sing | 0.97Å | 1.00Å | |
N4 | H14 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C15 | C16 | C17 | 115.6° | 120.0° |
C16 | C15 | C14 | 115.0° | 120.1° |
C15 | C16 | H1 | 122.2° | 120.0° |
C16 | C15 | H2 | 122.5° | 120.0° |
C16 | C17 | CL | 130.4° | 120.0° |
C16 | C17 | C18 | 127.4° | 119.9° |
C17 | C16 | H1 | 122.2° | 120.0° |
C15 | C14 | C13 | 112.8° | 120.0° |
C15 | C14 | C19 | 122.1° | 120.0° |
C14 | C15 | H2 | 122.5° | 120.0° |
CL | C17 | C18 | 102.1° | 120.0° |
C17 | C18 | C19 | 115.9° | 120.0° |
C17 | C18 | H3 | 122.0° | 120.0° |
C13 | C14 | C19 | 122.1° | 120.0° |
C14 | C13 | S12 | 114.5° | 109.5° |
C14 | C13 | H5 | 108.2° | 109.5° |
C14 | C13 | H6 | 108.2° | 109.4° |
C14 | C19 | C18 | 121.9° | 120.1° |
C14 | C19 | H4 | 119.1° | 120.0° |
C13 | S12 | C10 | 93.8° | 103.0° |
S12 | C13 | H5 | 108.2° | 109.5° |
S12 | C13 | H6 | 108.2° | 109.5° |
S12 | C10 | C9 | 122.7° | 125.3° |
S12 | C10 | S11 | 126.0° | 125.2° |
C9 | C10 | S11 | 110.7° | 109.5° |
C10 | C9 | C8 | 114.3° | 114.7° |
C10 | C9 | H8 | 122.8° | 122.6° |
C10 | S11 | C7 | 93.5° | 91.0° |
C19 | C18 | H3 | 122.1° | 120.0° |
C18 | C19 | H4 | 119.1° | 120.0° |
C9 | C8 | C7 | 107.0° | 115.0° |
C8 | C9 | H8 | 122.9° | 122.6° |
C9 | C8 | H10 | 126.5° | 122.5° |
S11 | C7 | C8 | 111.7° | 109.7° |
S11 | C7 | S1 | 121.6° | 125.1° |
C8 | C7 | S1 | 123.7° | 125.2° |
C7 | C8 | H10 | 126.5° | 122.5° |
C7 | S1 | N4 | 104.7° | 107.2° |
C7 | S1 | O3 | 105.1° | 106.4° |
C7 | S1 | O2 | 106.1° | 106.4° |
N4 | S1 | O3 | 107.1° | 106.4° |
N4 | S1 | O2 | 112.2° | 106.4° |
S1 | N4 | H13 | 109.5° | 120.0° |
S1 | N4 | H14 | 109.5° | 120.0° |
O3 | S1 | O2 | 120.3° | 123.2° |
H5 | C13 | H6 | 109.5° | 109.5° |
H13 | N4 | H14 | 109.5° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C15 | C16 | C17 | H1 | 180.0° | 179.9° |
C16 | C15 | C14 | H2 | 180.0° | 180.0° |
C15 | C16 | C17 | CL | 177.9° | 180.0° |
C15 | C16 | C17 | C18 | 1.0° | 0.3° |
C16 | C15 | C14 | C13 | 173.4° | 180.0° |
C16 | C15 | C14 | C19 | 12.9° | 0.3° |
C17 | C16 | C15 | C14 | 4.2° | 0.0° |
C16 | C17 | CL | C18 | 179.1° | 179.8° |
C16 | C17 | C18 | C19 | 5.2° | 0.3° |
C17 | C16 | C15 | H2 | 175.8° | 180.0° |
C16 | C17 | C18 | H3 | 174.8° | 179.7° |
C15 | C14 | C13 | C19 | 160.5° | 179.7° |
C15 | C14 | C13 | S12 | 66.2° | 90.0° |
C15 | C14 | C19 | C18 | 18.4° | 0.3° |
C14 | C15 | C16 | H1 | 175.7° | 179.9° |
C15 | C14 | C19 | H4 | 161.6° | 179.7° |
C15 | C14 | C13 | H5 | 54.5° | 150.0° |
C15 | C14 | C13 | H6 | 173.1° | 30.0° |
CL | C17 | C18 | C19 | 173.9° | 180.0° |
CL | C17 | C16 | H1 | 2.1° | 0.0° |
CL | C17 | C18 | H3 | 6.1° | 0.1° |
C17 | C18 | C19 | C14 | 13.8° | 0.0° |
C17 | C18 | C19 | H3 | 180.0° | 180.0° |
C18 | C17 | C16 | H1 | 179.0° | 179.8° |
C17 | C18 | C19 | H4 | 166.2° | 180.0° |
C14 | C13 | S12 | H5 | 120.7° | 120.0° |
C14 | C13 | S12 | H6 | 120.7° | 120.0° |
C14 | C13 | S12 | C10 | 146.5° | 180.0° |
C13 | C14 | C19 | C18 | 177.1° | 180.0° |
C13 | C14 | C15 | H2 | 6.6° | 0.0° |
C13 | C14 | C19 | H4 | 2.9° | 0.0° |
C14 | C13 | H5 | H6 | 117.7° | 120.0° |
C19 | C14 | C13 | S12 | 94.3° | 89.8° |
C14 | C19 | C18 | H4 | 180.0° | 180.0° |
C19 | C14 | C15 | H2 | 167.1° | 179.7° |
C14 | C19 | C18 | H3 | 166.2° | 180.0° |
C19 | C14 | C13 | H5 | 145.0° | 30.3° |
C19 | C14 | C13 | H6 | 26.4° | 150.3° |
C13 | S12 | C10 | C9 | 18.9° | 179.9° |
C13 | S12 | C10 | S11 | 170.5° | 0.3° |
S12 | C13 | H5 | H6 | 117.7° | 120.0° |
S12 | C10 | C9 | S11 | 171.9° | 179.7° |
S12 | C10 | C9 | C8 | 179.5° | 180.0° |
S12 | C10 | S11 | C7 | 169.5° | 180.0° |
C10 | S12 | C13 | H5 | 92.8° | 60.0° |
C10 | S12 | C13 | H6 | 25.7° | 60.0° |
S12 | C10 | C9 | H8 | 0.6° | 0.1° |
C10 | C9 | C8 | H8 | 180.0° | 179.9° |
C9 | C10 | S11 | C7 | 2.1° | 0.3° |
C10 | C9 | C8 | C7 | 16.1° | 0.1° |
C10 | C9 | C8 | H10 | 163.9° | 179.9° |
S11 | C10 | C9 | C8 | 8.6° | 0.3° |
C10 | S11 | C7 | C8 | 11.2° | 0.3° |
C10 | S11 | C7 | S1 | 172.3° | 179.9° |
S11 | C10 | C9 | H8 | 171.3° | 179.8° |
C9 | C8 | C7 | S11 | 17.4° | 0.2° |
C9 | C8 | C7 | H10 | 180.0° | 180.0° |
C9 | C8 | C7 | S1 | 178.0° | 180.0° |
S11 | C7 | C8 | S1 | 160.6° | 179.8° |
S11 | C7 | S1 | N4 | 138.5° | 89.8° |
S11 | C7 | S1 | O3 | 25.8° | 156.7° |
S11 | C7 | S1 | O2 | 102.7° | 23.8° |
S11 | C7 | C8 | H10 | 162.6° | 179.8° |
C8 | C7 | S1 | N4 | 62.8° | 90.0° |
C8 | C7 | S1 | O3 | 175.5° | 23.6° |
C8 | C7 | S1 | O2 | 56.0° | 156.4° |
C7 | C8 | C9 | H8 | 163.9° | 180.0° |
C7 | S1 | N4 | O3 | 111.3° | 113.5° |
C7 | S1 | N4 | O2 | 114.6° | 113.5° |
C7 | S1 | O3 | O2 | 119.3° | 122.9° |
S1 | C7 | C8 | H10 | 2.1° | 0.0° |
C7 | S1 | N4 | H13 | 180.0° | 150.0° |
C7 | S1 | N4 | H14 | 60.0° | 30.0° |
N4 | S1 | O3 | O2 | 129.7° | 123.0° |
S1 | N4 | H13 | H14 | 120.0° | 180.0° |
O3 | S1 | N4 | H13 | 68.7° | 96.5° |
O3 | S1 | N4 | H14 | 51.3° | 83.5° |
O2 | S1 | N4 | H13 | 65.4° | 36.4° |
O2 | S1 | N4 | H14 | 174.6° | 143.5° |
H1 | C16 | C15 | H2 | 4.2° | 0.1° |
H3 | C18 | C19 | H4 | 13.8° | 0.0° |
H8 | C9 | C8 | H10 | 16.1° | 0.0° |