ODL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C | sing | 1.36Å | 1.35Å | |
C | C1 | doub | 1.39Å | 1.40Å | Aromatic |
O1 | C1 | sing | 1.36Å | 1.36Å | |
C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.51Å | 1.51Å | |
C4 | C5 | sing | 1.51Å | 1.51Å | |
C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
C8 | C9 | sing | 1.51Å | 1.51Å | |
C9 | N | sing | 1.46Å | 1.47Å | |
N | S | sing | 1.66Å | 1.61Å | |
C10 | S | sing | 1.76Å | 1.76Å | |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
O2 | S | doub | 1.42Å | 1.43Å | |
S | O3 | doub | 1.42Å | 1.43Å | |
C16 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C18 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C | C19 | sing | 1.39Å | 1.38Å | Aromatic |
C12 | H11 | sing | 1.08Å | 1.08Å | |
C13 | H12 | sing | 1.08Å | 1.08Å | |
C14 | H13 | sing | 1.08Å | 1.08Å | |
C16 | H15 | sing | 1.08Å | 1.08Å | |
C17 | H16 | sing | 1.08Å | 1.08Å | |
C6 | H5 | sing | 1.08Å | 1.08Å | |
C11 | H10 | sing | 1.08Å | 1.08Å | |
C15 | H14 | sing | 1.08Å | 1.08Å | |
N | H9 | sing | 0.97Å | 1.00Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C7 | H6 | sing | 1.08Å | 1.08Å | |
C4 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
O1 | H1 | sing | 0.97Å | 0.95Å | |
C18 | H17 | sing | 1.08Å | 1.08Å | |
C19 | H18 | sing | 1.08Å | 1.08Å | |
O | H | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C | C1 | 121.6° | 120.1° |
O | C | C19 | 119.0° | 120.0° |
C | O | H | 109.5° | 114.0° |
C | C1 | O1 | 121.4° | 120.1° |
C | C1 | C2 | 119.8° | 119.9° |
C1 | C | C19 | 119.4° | 119.8° |
O1 | C1 | C2 | 118.8° | 120.0° |
C1 | O1 | H1 | 109.5° | 114.0° |
C1 | C2 | C3 | 120.8° | 120.0° |
C1 | C2 | H2 | 119.6° | 120.0° |
C2 | C3 | C4 | 119.8° | 119.9° |
C2 | C3 | C18 | 118.5° | 120.1° |
C3 | C2 | H2 | 119.6° | 120.0° |
C3 | C4 | C5 | 108.9° | 109.4° |
C4 | C3 | C18 | 120.3° | 119.9° |
C3 | C4 | H3 | 109.6° | 109.5° |
C3 | C4 | H4 | 109.6° | 109.5° |
C4 | C5 | C6 | 120.8° | 120.1° |
C4 | C5 | C17 | 121.1° | 120.0° |
C5 | C4 | H3 | 109.6° | 109.4° |
C5 | C4 | H4 | 109.6° | 109.4° |
C5 | C6 | C7 | 121.1° | 120.0° |
C6 | C5 | C17 | 118.1° | 120.0° |
C5 | C6 | H5 | 119.4° | 120.0° |
C6 | C7 | C8 | 120.9° | 120.0° |
C7 | C6 | H5 | 119.5° | 120.0° |
C6 | C7 | H6 | 119.6° | 120.0° |
C7 | C8 | C9 | 121.4° | 120.0° |
C7 | C8 | C16 | 118.0° | 120.0° |
C8 | C7 | H6 | 119.5° | 120.0° |
C8 | C9 | N | 113.2° | 109.5° |
C9 | C8 | C16 | 120.6° | 120.0° |
C8 | C9 | H7 | 108.5° | 109.5° |
C8 | C9 | H8 | 108.6° | 109.4° |
C9 | N | S | 120.8° | 120.0° |
C9 | N | H9 | 106.6° | 120.0° |
N | C9 | H7 | 108.5° | 109.5° |
N | C9 | H8 | 108.5° | 109.5° |
N | S | C10 | 106.8° | 107.2° |
N | S | O2 | 106.7° | 106.4° |
N | S | O3 | 107.2° | 106.4° |
S | N | H9 | 106.6° | 120.0° |
S | C10 | C11 | 119.3° | 120.0° |
S | C10 | C15 | 119.7° | 120.0° |
C10 | S | O2 | 108.0° | 106.4° |
C10 | S | O3 | 108.2° | 106.4° |
C10 | C11 | C12 | 119.0° | 120.0° |
C11 | C10 | C15 | 120.9° | 120.0° |
C10 | C11 | H10 | 120.5° | 119.9° |
C11 | C12 | C13 | 120.6° | 120.0° |
C11 | C12 | H11 | 119.7° | 120.0° |
C12 | C11 | H10 | 120.5° | 120.0° |
C12 | C13 | C14 | 119.8° | 120.0° |
C13 | C12 | H11 | 119.7° | 120.0° |
C12 | C13 | H12 | 120.1° | 120.0° |
C13 | C14 | C15 | 120.6° | 120.0° |
C14 | C13 | H12 | 120.1° | 120.0° |
C13 | C14 | H13 | 119.7° | 120.0° |
C14 | C15 | C10 | 119.0° | 120.0° |
C15 | C14 | H13 | 119.7° | 120.0° |
C14 | C15 | H14 | 120.5° | 120.0° |
C10 | C15 | H14 | 120.5° | 120.0° |
O2 | S | O3 | 119.4° | 123.1° |
C8 | C16 | C17 | 121.0° | 120.0° |
C8 | C16 | H15 | 119.5° | 120.0° |
C16 | C17 | C5 | 120.9° | 120.0° |
C17 | C16 | H15 | 119.5° | 120.0° |
C16 | C17 | H16 | 119.6° | 119.9° |
C5 | C17 | H16 | 119.5° | 120.0° |
C3 | C18 | C19 | 121.1° | 120.2° |
C3 | C18 | H17 | 119.5° | 119.9° |
C18 | C19 | C | 120.1° | 120.0° |
C19 | C18 | H17 | 119.4° | 119.9° |
C18 | C19 | H18 | 120.0° | 120.0° |
C | C19 | H18 | 119.9° | 120.0° |
H7 | C9 | H8 | 109.5° | 109.4° |
H3 | C4 | H4 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C | C1 | C19 | 177.4° | 180.0° |
O | C | C1 | O1 | 9.8° | 0.2° |
O | C | C1 | C2 | 173.4° | 180.0° |
O | C | C19 | C18 | 174.6° | 179.5° |
O | C | C19 | H18 | 5.4° | 0.2° |
C | C1 | O1 | C2 | 176.9° | 179.8° |
C | C1 | C2 | C3 | 0.2° | 0.3° |
C1 | C | C19 | C18 | 2.8° | 0.6° |
C | C1 | C2 | H2 | 179.7° | 179.8° |
C | C1 | O1 | H1 | 180.0° | 89.7° |
C1 | C | C19 | H18 | 177.2° | 179.8° |
C1 | C | O | H | 180.0° | 89.9° |
O1 | C1 | C2 | C3 | 176.7° | 179.9° |
O1 | C1 | C | C19 | 172.9° | 179.7° |
O1 | C1 | C2 | H2 | 3.4° | 0.0° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 162.0° | 180.0° |
C1 | C2 | C3 | C18 | 4.5° | 0.1° |
C2 | C1 | C | C19 | 4.0° | 0.0° |
C2 | C1 | O1 | H1 | 3.1° | 90.0° |
C2 | C3 | C4 | C18 | 166.3° | 179.9° |
C2 | C3 | C4 | C5 | 82.8° | 90.1° |
C2 | C3 | C18 | C19 | 5.7° | 0.4° |
C2 | C3 | C4 | H3 | 37.1° | 29.9° |
C2 | C3 | C4 | H4 | 157.3° | 150.0° |
C2 | C3 | C18 | H17 | 174.3° | 179.9° |
C3 | C4 | C5 | H3 | 119.9° | 120.0° |
C3 | C4 | C5 | H4 | 119.9° | 120.0° |
C3 | C4 | C5 | C6 | 104.9° | 90.0° |
C3 | C4 | C5 | C17 | 73.3° | 89.6° |
C4 | C3 | C18 | C19 | 160.8° | 179.5° |
C3 | C4 | H3 | H4 | 120.2° | 120.1° |
C4 | C3 | C2 | H2 | 18.0° | 0.1° |
C4 | C3 | C18 | H17 | 19.2° | 0.1° |
C4 | C5 | C6 | C17 | 178.2° | 179.6° |
C4 | C5 | C6 | C7 | 177.8° | 179.7° |
C4 | C5 | C17 | C16 | 179.6° | 179.7° |
C5 | C4 | C3 | C18 | 83.5° | 90.0° |
C4 | C5 | C17 | H16 | 0.4° | 0.4° |
C4 | C5 | C6 | H5 | 2.2° | 0.4° |
C5 | C4 | H3 | H4 | 120.3° | 120.0° |
C5 | C6 | C7 | H5 | 180.0° | 179.9° |
C5 | C6 | C7 | C8 | 2.8° | 0.0° |
C6 | C5 | C17 | C16 | 2.2° | 0.0° |
C6 | C5 | C17 | H16 | 177.8° | 180.0° |
C5 | C6 | C7 | H6 | 177.2° | 180.0° |
C6 | C5 | C4 | H3 | 15.1° | 150.0° |
C6 | C5 | C4 | H4 | 135.2° | 30.0° |
C6 | C7 | C8 | H6 | 180.0° | 180.0° |
C6 | C7 | C8 | C9 | 179.1° | 179.9° |
C6 | C7 | C8 | C16 | 0.3° | 0.0° |
C7 | C6 | C5 | C17 | 4.0° | 0.1° |
C7 | C8 | C9 | C16 | 179.3° | 179.9° |
C7 | C8 | C9 | N | 40.9° | 89.9° |
C7 | C8 | C16 | C17 | 2.1° | 0.1° |
C7 | C8 | C16 | H15 | 177.9° | 179.9° |
C8 | C7 | C6 | H5 | 177.1° | 180.0° |
C7 | C8 | C9 | H7 | 161.5° | 150.0° |
C7 | C8 | C9 | H8 | 79.6° | 30.1° |
C8 | C9 | N | H7 | 120.5° | 120.0° |
C8 | C9 | N | H8 | 120.6° | 120.0° |
C8 | C9 | N | S | 178.9° | 165.0° |
C9 | C8 | C16 | C17 | 177.3° | 180.0° |
C9 | C8 | C16 | H15 | 2.7° | 0.1° |
C8 | C9 | N | H9 | 57.3° | 15.0° |
C8 | C9 | H7 | H8 | 118.3° | 119.9° |
C9 | C8 | C7 | H6 | 0.9° | 0.1° |
C9 | N | S | H9 | 121.6° | 180.0° |
C9 | N | S | C10 | 107.2° | 65.1° |
C9 | N | S | O2 | 137.6° | 178.6° |
C9 | N | S | O3 | 8.6° | 48.6° |
N | C9 | C8 | C16 | 138.4° | 89.9° |
N | C9 | H7 | H8 | 118.3° | 120.0° |
N | S | C10 | O2 | 114.4° | 113.5° |
N | S | C10 | O3 | 115.1° | 113.6° |
N | S | C10 | C11 | 84.5° | 89.9° |
N | S | C10 | C15 | 93.9° | 89.5° |
N | S | O2 | O3 | 121.6° | 122.9° |
S | N | C9 | H7 | 60.6° | 75.0° |
S | N | C9 | H8 | 58.3° | 45.0° |
S | C10 | C11 | C15 | 178.4° | 179.4° |
S | C10 | C11 | C12 | 178.4° | 180.0° |
S | C10 | C15 | C14 | 178.4° | 179.8° |
C10 | S | O2 | O3 | 124.0° | 123.0° |
S | C10 | C11 | H10 | 1.6° | 0.6° |
S | C10 | C15 | H14 | 1.6° | 0.3° |
C10 | S | N | H9 | 131.2° | 115.0° |
C10 | C11 | C12 | H10 | 180.0° | 179.4° |
C10 | C11 | C12 | C13 | 0.1° | 0.0° |
C11 | C10 | C15 | C14 | 0.1° | 0.8° |
C11 | C10 | S | O2 | 29.8° | 23.6° |
C11 | C10 | S | O3 | 160.4° | 156.5° |
C10 | C11 | C12 | H11 | 179.9° | 179.7° |
C11 | C10 | C15 | H14 | 179.9° | 179.7° |
C11 | C12 | C13 | H11 | 180.0° | 179.7° |
C11 | C12 | C13 | C14 | 0.2° | 0.3° |
C12 | C11 | C10 | C15 | 0.1° | 0.6° |
C11 | C12 | C13 | H12 | 179.8° | 179.8° |
C12 | C13 | C14 | H12 | 180.0° | 179.9° |
C12 | C13 | C14 | C15 | 0.2° | 0.1° |
C12 | C13 | C14 | H13 | 179.8° | 179.9° |
C13 | C12 | C11 | H10 | 179.9° | 179.4° |
C13 | C14 | C15 | H13 | 180.0° | 180.0° |
C13 | C14 | C15 | C10 | 0.1° | 0.5° |
C14 | C13 | C12 | H11 | 179.8° | 180.0° |
C13 | C14 | C15 | H14 | 179.9° | 180.0° |
C14 | C15 | C10 | H14 | 180.0° | 179.5° |
C15 | C14 | C13 | H12 | 179.8° | 180.0° |
C15 | C10 | S | O2 | 151.7° | 157.0° |
C15 | C10 | S | O3 | 21.1° | 24.1° |
C10 | C15 | C14 | H13 | 180.0° | 179.5° |
C15 | C10 | C11 | H10 | 179.9° | 180.0° |
O2 | S | N | H9 | 16.0° | 1.5° |
O3 | S | N | H9 | 113.0° | 131.4° |
C8 | C16 | C17 | H15 | 180.0° | 180.0° |
C8 | C16 | C17 | C5 | 0.8° | 0.0° |
C8 | C16 | C17 | H16 | 179.1° | 179.9° |
C16 | C8 | C9 | H7 | 17.8° | 30.1° |
C16 | C8 | C9 | H8 | 101.1° | 150.0° |
C16 | C8 | C7 | H6 | 179.7° | 180.0° |
C16 | C17 | C5 | H16 | 180.0° | 179.9° |
C5 | C17 | C16 | H15 | 179.2° | 180.0° |
C17 | C5 | C6 | H5 | 176.0° | 180.0° |
C17 | C5 | C4 | H3 | 166.8° | 30.3° |
C17 | C5 | C4 | H4 | 46.7° | 150.4° |
C3 | C18 | C19 | H17 | 180.0° | 179.5° |
C3 | C18 | C19 | C | 2.0° | 0.7° |
C18 | C3 | C4 | H3 | 156.6° | 150.0° |
C18 | C3 | C4 | H4 | 36.4° | 29.9° |
C18 | C3 | C2 | H2 | 175.5° | 180.0° |
C3 | C18 | C19 | H18 | 177.9° | 180.0° |
C18 | C19 | C | H18 | 180.0° | 179.3° |
C | C19 | C18 | H17 | 178.0° | 179.7° |
C19 | C | O | H | 2.6° | 90.1° |
H11 | C12 | C13 | H12 | 0.2° | 0.1° |
H11 | C12 | C11 | H10 | 0.0° | 0.3° |
H12 | C13 | C14 | H13 | 0.2° | 0.0° |
H13 | C14 | C15 | H14 | 0.0° | 0.0° |
H15 | C16 | C17 | H16 | 0.9° | 0.1° |
H5 | C6 | C7 | H6 | 2.9° | 0.0° |
H9 | N | C9 | H7 | 177.8° | 105.1° |
H9 | N | C9 | H8 | 63.3° | 135.0° |
H17 | C18 | C19 | H18 | 2.1° | 0.5° |