O7X
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C | sing | 1.36Å | 1.37Å | |
C | C1 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | S | sing | 1.76Å | 1.77Å | |
C5 | S | sing | 1.76Å | 1.76Å | |
C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C8 | sing | 1.51Å | 1.51Å | |
N | C9 | sing | 1.46Å | 1.47Å | |
S1 | N | sing | 1.66Å | 1.61Å | |
O1 | S1 | doub | 1.42Å | 1.43Å | |
C10 | S1 | sing | 1.76Å | 1.77Å | |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
O2 | C12 | sing | 1.36Å | 1.36Å | |
C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
O3 | C13 | sing | 1.36Å | 1.36Å | |
C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C15 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
C16 | C15 | sing | 1.48Å | 1.49Å | |
C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
O4 | C18 | sing | 1.36Å | 1.35Å | |
C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
O5 | C19 | sing | 1.36Å | 1.37Å | |
C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
O6 | S1 | doub | 1.42Å | 1.43Å | |
C8 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
C23 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
O7 | S | doub | 1.42Å | 1.44Å | |
S | O8 | doub | 1.42Å | 1.44Å | |
C24 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C | C24 | sing | 1.39Å | 1.39Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C9 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.08Å | 1.08Å | |
C14 | H12 | sing | 1.08Å | 1.08Å | |
C22 | H18 | sing | 1.08Å | 1.08Å | |
C23 | H19 | sing | 1.08Å | 1.08Å | |
C24 | H20 | sing | 1.08Å | 1.08Å | |
O | H | sing | 0.97Å | 0.95Å | |
C7 | H5 | sing | 1.08Å | 1.08Å | |
N | H8 | sing | 0.97Å | 1.00Å | |
O3 | H11 | sing | 0.97Å | 0.95Å | |
O2 | H10 | sing | 0.97Å | 0.95Å | |
C21 | H17 | sing | 1.08Å | 1.08Å | |
C20 | H16 | sing | 1.08Å | 1.08Å | |
O5 | H15 | sing | 0.97Å | 0.95Å | |
O4 | H14 | sing | 0.97Å | 0.95Å | |
C17 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C | C1 | 119.3° | 120.1° |
O | C | C24 | 120.1° | 120.1° |
C | O | H | 109.5° | 114.0° |
C | C1 | C2 | 119.5° | 120.0° |
C1 | C | C24 | 120.6° | 119.9° |
C | C1 | H1 | 120.3° | 120.0° |
C1 | C2 | C3 | 120.8° | 120.1° |
C2 | C1 | H1 | 120.2° | 120.0° |
C1 | C2 | H2 | 119.6° | 120.0° |
C2 | C3 | C4 | 119.0° | 120.1° |
C3 | C2 | H2 | 119.6° | 119.9° |
C2 | C3 | H3 | 120.5° | 120.0° |
C3 | C4 | S | 119.7° | 119.9° |
C3 | C4 | C24 | 121.2° | 120.1° |
C4 | C3 | H3 | 120.5° | 120.0° |
C4 | S | C5 | 104.9° | 107.2° |
C4 | S | O7 | 108.0° | 106.4° |
C4 | S | O8 | 108.2° | 106.4° |
S | C4 | C24 | 119.0° | 120.0° |
S | C5 | C6 | 119.8° | 120.0° |
S | C5 | C23 | 119.8° | 120.0° |
C5 | S | O7 | 108.0° | 106.4° |
C5 | S | O8 | 108.0° | 106.4° |
C5 | C6 | C7 | 119.4° | 120.0° |
C6 | C5 | C23 | 120.4° | 120.0° |
C5 | C6 | H4 | 120.3° | 120.1° |
C6 | C7 | C8 | 121.1° | 120.0° |
C7 | C6 | H4 | 120.3° | 119.9° |
C6 | C7 | H5 | 119.4° | 120.1° |
C7 | C8 | C9 | 120.4° | 120.0° |
C7 | C8 | C22 | 118.4° | 120.0° |
C8 | C7 | H5 | 119.5° | 119.9° |
C8 | C9 | N | 117.4° | 109.5° |
C9 | C8 | C22 | 120.0° | 120.0° |
C8 | C9 | H6 | 107.5° | 109.4° |
C8 | C9 | H7 | 107.5° | 109.5° |
C9 | N | S1 | 117.8° | 120.0° |
N | C9 | H6 | 107.4° | 109.5° |
N | C9 | H7 | 107.4° | 109.5° |
C9 | N | H8 | 107.4° | 119.9° |
N | S1 | O1 | 106.9° | 106.3° |
N | S1 | C10 | 107.2° | 107.2° |
N | S1 | O6 | 107.2° | 106.4° |
S1 | N | H8 | 107.3° | 120.0° |
O1 | S1 | C10 | 106.8° | 106.4° |
O1 | S1 | O6 | 119.5° | 123.2° |
S1 | C10 | C11 | 117.8° | 120.0° |
S1 | C10 | C15 | 118.5° | 120.0° |
C10 | S1 | O6 | 108.8° | 106.4° |
C10 | C11 | C12 | 118.3° | 120.1° |
C11 | C10 | C15 | 123.7° | 120.0° |
C10 | C11 | H9 | 120.9° | 119.9° |
C11 | C12 | O2 | 118.8° | 119.9° |
C11 | C12 | C13 | 120.1° | 120.1° |
C12 | C11 | H9 | 120.9° | 120.0° |
O2 | C12 | C13 | 121.1° | 119.9° |
C12 | O2 | H10 | 109.5° | 114.0° |
C12 | C13 | O3 | 120.1° | 120.0° |
C12 | C13 | C14 | 120.1° | 120.0° |
O3 | C13 | C14 | 119.7° | 120.0° |
C13 | O3 | H11 | 109.5° | 114.0° |
C13 | C14 | C15 | 121.7° | 119.9° |
C13 | C14 | H12 | 119.1° | 120.1° |
C14 | C15 | C10 | 116.1° | 119.9° |
C14 | C15 | C16 | 118.7° | 120.1° |
C15 | C14 | H12 | 119.2° | 120.0° |
C10 | C15 | C16 | 125.2° | 120.0° |
C15 | C16 | C17 | 120.3° | 120.1° |
C15 | C16 | C21 | 121.1° | 120.1° |
C16 | C17 | C18 | 121.0° | 119.9° |
C17 | C16 | C21 | 118.2° | 119.9° |
C16 | C17 | H13 | 119.5° | 120.0° |
C17 | C18 | O4 | 119.6° | 120.0° |
C17 | C18 | C19 | 120.0° | 120.0° |
C18 | C17 | H13 | 119.5° | 120.1° |
O4 | C18 | C19 | 120.4° | 120.0° |
C18 | O4 | H14 | 109.5° | 114.0° |
C18 | C19 | O5 | 119.4° | 119.9° |
C18 | C19 | C20 | 119.4° | 120.1° |
O5 | C19 | C20 | 121.2° | 120.0° |
C19 | O5 | H15 | 109.5° | 114.0° |
C19 | C20 | C21 | 120.2° | 120.1° |
C19 | C20 | H16 | 119.9° | 120.0° |
C20 | C21 | C16 | 121.1° | 120.0° |
C20 | C21 | H17 | 119.5° | 120.0° |
C21 | C20 | H16 | 119.9° | 119.9° |
C16 | C21 | H17 | 119.4° | 120.0° |
C8 | C22 | C23 | 121.3° | 120.0° |
C8 | C22 | H18 | 119.3° | 120.0° |
C22 | C23 | C5 | 119.2° | 120.0° |
C23 | C22 | H18 | 119.4° | 120.0° |
C22 | C23 | H19 | 120.4° | 120.0° |
C5 | C23 | H19 | 120.4° | 120.1° |
O7 | S | O8 | 118.8° | 123.2° |
C4 | C24 | C | 118.8° | 120.0° |
C4 | C24 | H20 | 120.6° | 120.0° |
C | C24 | H20 | 120.6° | 120.0° |
H6 | C9 | H7 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C | C1 | C24 | 179.6° | 179.5° |
O | C | C1 | C2 | 179.9° | 180.0° |
O | C | C24 | C4 | 178.9° | 180.0° |
O | C | C1 | H1 | 0.1° | 0.3° |
O | C | C24 | H20 | 1.1° | 0.2° |
C | C1 | C2 | H1 | 180.0° | 179.7° |
C | C1 | C2 | C3 | 0.8° | 0.3° |
C1 | C | C24 | C4 | 0.7° | 0.4° |
C | C1 | C2 | H2 | 179.2° | 179.7° |
C1 | C | C24 | H20 | 179.3° | 179.7° |
C1 | C | O | H | 180.0° | 90.0° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.2° | 0.0° |
C2 | C1 | C | C24 | 0.3° | 0.5° |
C1 | C2 | C3 | H3 | 179.8° | 179.9° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | S | 176.7° | 180.0° |
C2 | C3 | C4 | C24 | 0.8° | 0.1° |
C3 | C2 | C1 | H1 | 179.2° | 179.9° |
C3 | C4 | S | C24 | 177.6° | 179.9° |
C3 | C4 | S | C5 | 87.6° | 90.0° |
C3 | C4 | S | O7 | 27.4° | 23.5° |
C3 | C4 | S | O8 | 157.3° | 156.5° |
C3 | C4 | C24 | C | 1.3° | 0.1° |
C4 | C3 | C2 | H2 | 179.8° | 180.0° |
C3 | C4 | C24 | H20 | 178.7° | 180.0° |
C4 | S | C5 | O7 | 115.0° | 113.5° |
C4 | S | C5 | O8 | 115.3° | 113.5° |
C4 | S | C5 | C6 | 89.2° | 90.0° |
C4 | S | C5 | C23 | 93.3° | 90.3° |
C4 | S | O7 | O8 | 123.7° | 123.0° |
S | C4 | C24 | C | 176.2° | 179.8° |
S | C4 | C3 | H3 | 3.3° | 0.1° |
S | C4 | C24 | H20 | 3.8° | 0.0° |
S | C5 | C6 | C23 | 177.5° | 179.7° |
S | C5 | C6 | C7 | 174.4° | 180.0° |
S | C5 | C23 | C22 | 175.3° | 180.0° |
C5 | S | O7 | O8 | 123.3° | 122.9° |
C5 | S | C4 | C24 | 90.0° | 89.9° |
S | C5 | C6 | H4 | 5.5° | 0.0° |
S | C5 | C23 | H19 | 4.6° | 0.0° |
C5 | C6 | C7 | H4 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 0.1° | 0.0° |
C6 | C5 | C23 | C22 | 2.1° | 0.3° |
C6 | C5 | S | O7 | 25.8° | 156.5° |
C6 | C5 | S | O8 | 155.5° | 23.5° |
C6 | C5 | C23 | H19 | 177.9° | 179.7° |
C5 | C6 | C7 | H5 | 179.9° | 180.0° |
C6 | C7 | C8 | H5 | 180.0° | 180.0° |
C6 | C7 | C8 | C9 | 164.0° | 180.0° |
C6 | C7 | C8 | C22 | 3.7° | 0.2° |
C7 | C6 | C5 | C23 | 3.0° | 0.3° |
C7 | C8 | C9 | C22 | 167.5° | 179.8° |
C7 | C8 | C9 | N | 86.9° | 90.2° |
C7 | C8 | C22 | C23 | 4.6° | 0.3° |
C8 | C7 | C6 | H4 | 180.0° | 180.0° |
C7 | C8 | C9 | H6 | 34.2° | 29.8° |
C7 | C8 | C9 | H7 | 151.9° | 149.7° |
C7 | C8 | C22 | H18 | 175.4° | 179.7° |
C8 | C9 | N | H6 | 121.1° | 120.0° |
C8 | C9 | N | H7 | 121.2° | 120.1° |
C8 | C9 | N | S1 | 160.0° | 165.0° |
C9 | C8 | C22 | C23 | 163.2° | 180.0° |
C8 | C9 | H6 | H7 | 116.4° | 120.0° |
C9 | C8 | C22 | H18 | 16.8° | 0.0° |
C9 | C8 | C7 | H5 | 16.0° | 0.0° |
C8 | C9 | N | H8 | 78.8° | 15.0° |
C9 | N | S1 | H8 | 121.2° | 180.0° |
C9 | N | S1 | O1 | 69.6° | 48.5° |
C9 | N | S1 | C10 | 44.5° | 65.0° |
C9 | N | S1 | O6 | 161.2° | 178.5° |
N | C9 | C8 | C22 | 105.5° | 90.0° |
N | C9 | H6 | H7 | 116.4° | 120.0° |
N | S1 | O1 | C10 | 114.4° | 114.0° |
N | S1 | O1 | O6 | 121.8° | 122.9° |
N | S1 | C10 | O6 | 115.6° | 113.5° |
N | S1 | C10 | C11 | 118.0° | 107.3° |
N | S1 | C10 | C15 | 60.4° | 72.4° |
S1 | N | C9 | H6 | 38.9° | 45.0° |
S1 | N | C9 | H7 | 78.8° | 74.9° |
O1 | S1 | C10 | O6 | 130.2° | 133.0° |
O1 | S1 | C10 | C11 | 3.8° | 139.2° |
O1 | S1 | C10 | C15 | 174.7° | 41.1° |
O1 | S1 | N | H8 | 169.2° | 131.5° |
S1 | C10 | C11 | C15 | 178.4° | 179.7° |
S1 | C10 | C11 | C12 | 179.4° | 180.0° |
S1 | C10 | C15 | C14 | 179.3° | 179.8° |
S1 | C10 | C15 | C16 | 3.2° | 0.3° |
S1 | C10 | C11 | H9 | 0.6° | 0.0° |
C10 | S1 | N | H8 | 76.7° | 115.0° |
C10 | C11 | C12 | H9 | 180.0° | 180.0° |
C10 | C11 | C12 | O2 | 177.8° | 180.0° |
C10 | C11 | C12 | C13 | 1.6° | 0.0° |
C11 | C10 | C15 | C14 | 2.3° | 0.5° |
C11 | C10 | C15 | C16 | 175.2° | 180.0° |
C11 | C10 | S1 | O6 | 126.4° | 6.2° |
C11 | C12 | O2 | C13 | 179.4° | 179.9° |
C11 | C12 | C13 | O3 | 174.1° | 179.9° |
C11 | C12 | C13 | C14 | 2.7° | 0.0° |
C12 | C11 | C10 | C15 | 1.0° | 0.3° |
C11 | C12 | O2 | H10 | 180.0° | 90.0° |
O2 | C12 | C13 | O3 | 6.5° | 0.0° |
O2 | C12 | C13 | C14 | 176.7° | 180.0° |
O2 | C12 | C11 | H9 | 2.2° | 0.0° |
C12 | C13 | O3 | C14 | 176.8° | 180.0° |
C12 | C13 | C14 | C15 | 1.2° | 0.3° |
C13 | C12 | C11 | H9 | 178.4° | 180.0° |
C12 | C13 | C14 | H12 | 178.8° | 180.0° |
C12 | C13 | O3 | H11 | 180.0° | 90.0° |
C13 | C12 | O2 | H10 | 0.6° | 90.1° |
O3 | C13 | C14 | C15 | 175.6° | 179.7° |
O3 | C13 | C14 | H12 | 4.4° | 0.0° |
C13 | C14 | C15 | H12 | 180.0° | 179.8° |
C13 | C14 | C15 | C10 | 1.2° | 0.5° |
C13 | C14 | C15 | C16 | 176.5° | 180.0° |
C14 | C13 | O3 | H11 | 3.2° | 90.0° |
C14 | C15 | C10 | C16 | 177.5° | 179.5° |
C14 | C15 | C16 | C17 | 111.7° | 65.0° |
C14 | C15 | C16 | C21 | 74.8° | 115.2° |
C10 | C15 | C16 | C17 | 70.8° | 115.5° |
C10 | C15 | C16 | C21 | 102.7° | 64.3° |
C15 | C10 | S1 | O6 | 55.1° | 174.1° |
C15 | C10 | C11 | H9 | 179.0° | 179.7° |
C10 | C15 | C14 | H12 | 178.8° | 179.7° |
C15 | C16 | C17 | C21 | 173.7° | 179.8° |
C15 | C16 | C17 | C18 | 170.4° | 179.7° |
C15 | C16 | C21 | C20 | 170.6° | 179.9° |
C16 | C15 | C14 | H12 | 3.5° | 0.2° |
C15 | C16 | C21 | H17 | 9.4° | 0.0° |
C15 | C16 | C17 | H13 | 9.6° | 0.1° |
C16 | C17 | C18 | H13 | 180.0° | 179.8° |
C16 | C17 | C18 | O4 | 178.0° | 179.8° |
C16 | C17 | C18 | C19 | 1.1° | 0.4° |
C17 | C16 | C21 | C20 | 3.0° | 0.3° |
C17 | C16 | C21 | H17 | 177.0° | 179.8° |
C17 | C18 | O4 | C19 | 179.1° | 179.8° |
C17 | C18 | C19 | O5 | 176.2° | 179.8° |
C17 | C18 | C19 | C20 | 1.5° | 0.2° |
C18 | C17 | C16 | C21 | 3.3° | 0.5° |
C17 | C18 | O4 | H14 | 180.0° | 89.8° |
O4 | C18 | C19 | O5 | 2.9° | 0.1° |
O4 | C18 | C19 | C20 | 179.4° | 179.9° |
O4 | C18 | C17 | H13 | 2.0° | 0.0° |
C18 | C19 | O5 | C20 | 177.7° | 180.0° |
C18 | C19 | C20 | C21 | 1.8° | 0.0° |
C18 | C19 | C20 | H16 | 178.2° | 180.0° |
C18 | C19 | O5 | H15 | 180.0° | 90.0° |
C19 | C18 | O4 | H14 | 0.9° | 90.0° |
C19 | C18 | C17 | H13 | 178.9° | 179.7° |
O5 | C19 | C20 | C21 | 175.9° | 180.0° |
O5 | C19 | C20 | H16 | 4.2° | 0.0° |
C19 | C20 | C21 | H16 | 180.0° | 180.0° |
C19 | C20 | C21 | C16 | 0.5° | 0.0° |
C19 | C20 | C21 | H17 | 179.5° | 179.9° |
C20 | C19 | O5 | H15 | 2.4° | 90.0° |
C20 | C21 | C16 | H17 | 180.0° | 179.9° |
C16 | C21 | C20 | H16 | 179.5° | 180.0° |
C21 | C16 | C17 | H13 | 176.7° | 179.7° |
O6 | S1 | N | H8 | 40.0° | 1.5° |
C8 | C22 | C23 | H18 | 180.0° | 180.0° |
C8 | C22 | C23 | C5 | 1.7° | 0.0° |
C22 | C8 | C9 | H6 | 133.3° | 150.0° |
C22 | C8 | C9 | H7 | 15.6° | 30.0° |
C8 | C22 | C23 | H19 | 178.2° | 180.0° |
C22 | C8 | C7 | H5 | 176.3° | 179.8° |
C22 | C23 | C5 | H19 | 180.0° | 180.0° |
C23 | C5 | S | O7 | 151.7° | 23.3° |
C23 | C5 | S | O8 | 22.0° | 156.2° |
C23 | C5 | C6 | H4 | 177.0° | 179.8° |
C5 | C23 | C22 | H18 | 178.2° | 180.0° |
O7 | S | C4 | C24 | 155.0° | 156.5° |
O8 | S | C4 | C24 | 25.1° | 23.6° |
C4 | C24 | C | H20 | 180.0° | 179.8° |
C24 | C4 | C3 | H3 | 179.2° | 180.0° |
C24 | C | C1 | H1 | 179.7° | 179.8° |
C24 | C | O | H | 0.4° | 89.5° |
H1 | C1 | C2 | H2 | 0.8° | 0.0° |
H2 | C2 | C3 | H3 | 0.2° | 0.1° |
H4 | C6 | C7 | H5 | 0.0° | 0.0° |
H6 | C9 | N | H8 | 160.0° | 135.0° |
H7 | C9 | N | H8 | 42.3° | 105.1° |
H18 | C22 | C23 | H19 | 1.8° | 0.0° |
H17 | C21 | C20 | H16 | 0.5° | 0.1° |