I7K
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | S | doub | 1.42Å | 1.43Å | |
C | S | sing | 1.76Å | 1.78Å | |
C | C1 | sing | 1.38Å | 1.41Å | Aromatic |
O1 | C1 | sing | 1.36Å | 1.37Å | |
C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
O2 | C2 | sing | 1.36Å | 1.37Å | |
C3 | C | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
C2 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
C5 | C6 | sing | 1.47Å | 1.48Å | |
C6 | C7 | sing | 1.48Å | 1.48Å | |
C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C7 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.48Å | 1.48Å | |
C13 | C4 | sing | 1.48Å | 1.49Å | |
O3 | C13 | doub | 1.22Å | 1.23Å | |
O4 | C6 | doub | 1.22Å | 1.23Å | |
N | S | sing | 1.66Å | 1.63Å | |
N | C14 | sing | 1.47Å | 1.47Å | |
C14 | C15 | sing | 1.53Å | 1.52Å | |
C15 | C16 | sing | 1.53Å | 1.53Å | |
C17 | C16 | sing | 1.51Å | 1.51Å | |
O5 | C17 | sing | 1.34Å | 1.29Å | |
O6 | C17 | doub | 1.21Å | 1.22Å | |
C16 | C18 | sing | 1.53Å | 1.54Å | |
C18 | C19 | sing | 1.53Å | 1.53Å | |
C19 | N | sing | 1.47Å | 1.48Å | |
S | O7 | doub | 1.42Å | 1.43Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C19 | H15 | sing | 1.09Å | 1.10Å | |
C19 | H16 | sing | 1.09Å | 1.10Å | |
C15 | H10 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H5 | sing | 1.08Å | 1.08Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
O5 | H12 | sing | 0.97Å | 0.95Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H4 | sing | 1.08Å | 1.08Å | |
O2 | H1 | sing | 0.97Å | 0.95Å | |
O1 | H | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | S | C | 109.0° | 106.4° |
O | S | N | 106.9° | 106.4° |
O | S | O7 | 120.0° | 123.1° |
S | C | C1 | 120.8° | 119.7° |
S | C | C3 | 117.8° | 119.7° |
C | S | N | 106.3° | 107.2° |
C | S | O7 | 107.1° | 106.4° |
C | C1 | O1 | 120.3° | 119.9° |
C | C1 | C2 | 119.3° | 120.3° |
C1 | C | C3 | 120.4° | 120.6° |
O1 | C1 | C2 | 120.4° | 119.8° |
C1 | O1 | H | 109.5° | 114.0° |
C1 | C2 | O2 | 117.7° | 120.2° |
C1 | C2 | C5 | 120.3° | 119.6° |
O2 | C2 | C5 | 122.0° | 120.2° |
C2 | O2 | H1 | 109.5° | 114.0° |
C | C3 | C4 | 121.2° | 120.1° |
C | C3 | H2 | 119.4° | 120.0° |
C3 | C4 | C5 | 119.7° | 119.8° |
C3 | C4 | C13 | 119.2° | 120.5° |
C4 | C3 | H2 | 119.4° | 120.0° |
C4 | C5 | C2 | 119.1° | 119.7° |
C4 | C5 | C6 | 120.3° | 119.7° |
C5 | C4 | C13 | 121.1° | 119.7° |
C2 | C5 | C6 | 120.5° | 120.6° |
C5 | C6 | C7 | 118.7° | 119.2° |
C5 | C6 | O4 | 121.1° | 120.4° |
C6 | C7 | C8 | 119.3° | 120.6° |
C6 | C7 | C12 | 121.0° | 119.6° |
C7 | C6 | O4 | 120.2° | 120.4° |
C7 | C8 | C9 | 120.0° | 119.8° |
C8 | C7 | C12 | 119.6° | 119.8° |
C7 | C8 | H3 | 120.0° | 120.2° |
C8 | C9 | C10 | 120.4° | 120.5° |
C9 | C8 | H3 | 120.0° | 120.1° |
C8 | C9 | H4 | 119.8° | 119.8° |
C9 | C10 | C11 | 120.6° | 120.4° |
C9 | C10 | H5 | 119.7° | 119.8° |
C10 | C9 | H4 | 119.8° | 119.7° |
C10 | C11 | C12 | 120.0° | 119.8° |
C10 | C11 | H6 | 120.0° | 120.1° |
C11 | C10 | H5 | 119.7° | 119.8° |
C11 | C12 | C7 | 119.4° | 119.7° |
C11 | C12 | C13 | 119.6° | 120.6° |
C12 | C11 | H6 | 120.0° | 120.1° |
C7 | C12 | C13 | 120.9° | 119.7° |
C12 | C13 | C4 | 118.0° | 119.2° |
C12 | C13 | O3 | 120.9° | 120.3° |
C4 | C13 | O3 | 121.2° | 120.4° |
S | N | C14 | 118.1° | 120.6° |
S | N | C19 | 117.7° | 120.7° |
N | S | O7 | 106.8° | 106.4° |
N | C14 | C15 | 108.8° | 108.8° |
C14 | N | C19 | 112.6° | 118.7° |
N | C14 | H7 | 109.6° | 109.6° |
N | C14 | H8 | 109.6° | 109.6° |
C14 | C15 | C16 | 109.8° | 109.3° |
C14 | C15 | H10 | 109.4° | 109.5° |
C14 | C15 | H9 | 109.4° | 109.5° |
C15 | C14 | H7 | 109.6° | 109.6° |
C15 | C14 | H8 | 109.7° | 109.6° |
C15 | C16 | C17 | 110.4° | 109.4° |
C15 | C16 | C18 | 109.3° | 109.5° |
C15 | C16 | H11 | 107.9° | 109.4° |
C16 | C15 | H10 | 109.4° | 109.4° |
C16 | C15 | H9 | 109.4° | 109.5° |
C16 | C17 | O5 | 113.6° | 120.0° |
C16 | C17 | O6 | 123.1° | 120.0° |
C17 | C16 | C18 | 113.3° | 109.5° |
C17 | C16 | H11 | 108.1° | 109.5° |
O5 | C17 | O6 | 123.3° | 120.0° |
C17 | O5 | H12 | 109.5° | 117.0° |
C16 | C18 | C19 | 110.5° | 109.3° |
C18 | C16 | H11 | 107.7° | 109.5° |
C16 | C18 | H14 | 109.2° | 109.5° |
C16 | C18 | H13 | 109.2° | 109.5° |
C18 | C19 | N | 110.6° | 108.8° |
C19 | C18 | H14 | 109.2° | 109.5° |
C19 | C18 | H13 | 109.2° | 109.5° |
C18 | C19 | H15 | 109.2° | 109.6° |
C18 | C19 | H16 | 109.2° | 109.6° |
N | C19 | H15 | 109.2° | 109.6° |
N | C19 | H16 | 109.2° | 109.6° |
H14 | C18 | H13 | 109.5° | 109.5° |
H15 | C19 | H16 | 109.5° | 109.6° |
H10 | C15 | H9 | 109.5° | 109.5° |
H7 | C14 | H8 | 109.4° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | S | C | N | 114.9° | 113.5° |
O | S | C | O7 | 131.2° | 132.9° |
O | S | C | C1 | 166.0° | 48.5° |
O | S | C | C3 | 2.5° | 131.4° |
O | S | N | O7 | 129.7° | 132.9° |
O | S | N | C14 | 21.7° | 156.5° |
O | S | N | C19 | 118.8° | 23.6° |
S | C | C1 | C3 | 168.2° | 180.0° |
S | C | C1 | O1 | 9.0° | 0.0° |
S | C | C1 | C2 | 169.9° | 180.0° |
S | C | C3 | C4 | 169.8° | 180.0° |
C | S | N | O7 | 114.1° | 113.6° |
C | S | N | C14 | 94.6° | 90.0° |
C | S | N | C19 | 124.9° | 89.9° |
S | C | C3 | H2 | 10.2° | 0.0° |
C | C1 | O1 | C2 | 178.9° | 179.9° |
C | C1 | C2 | O2 | 177.8° | 180.0° |
C1 | C | C3 | C4 | 1.2° | 0.1° |
C | C1 | C2 | C5 | 0.9° | 0.0° |
C1 | C | S | N | 79.1° | 65.0° |
C1 | C | S | O7 | 34.8° | 178.6° |
C1 | C | C3 | H2 | 178.8° | 180.0° |
C | C1 | O1 | H | 24.6° | 90.0° |
O1 | C1 | C2 | O2 | 3.3° | 0.0° |
O1 | C1 | C | C3 | 177.2° | 180.0° |
O1 | C1 | C2 | C5 | 178.0° | 180.0° |
C1 | C2 | O2 | C5 | 178.6° | 180.0° |
C2 | C1 | C | C3 | 1.7° | 0.1° |
C1 | C2 | C5 | C4 | 0.3° | 0.0° |
C1 | C2 | C5 | C6 | 177.2° | 179.9° |
C1 | C2 | O2 | H1 | 178.6° | 90.0° |
C2 | C1 | O1 | H | 154.2° | 90.0° |
O2 | C2 | C5 | C4 | 178.9° | 180.0° |
O2 | C2 | C5 | C6 | 1.4° | 0.1° |
C | C3 | C4 | H2 | 180.0° | 180.0° |
C | C3 | C4 | C5 | 0.1° | 0.1° |
C | C3 | C4 | C13 | 177.1° | 180.0° |
C3 | C | S | N | 112.3° | 115.1° |
C3 | C | S | O7 | 133.8° | 1.5° |
C3 | C4 | C5 | C13 | 177.0° | 179.9° |
C3 | C4 | C5 | C2 | 0.8° | 0.0° |
C3 | C4 | C5 | C6 | 176.7° | 180.0° |
C3 | C4 | C13 | C12 | 175.2° | 166.3° |
C3 | C4 | C13 | O3 | 5.7° | 14.0° |
C4 | C5 | C2 | C6 | 177.5° | 180.0° |
C4 | C5 | C6 | C7 | 1.0° | 13.7° |
C5 | C4 | C13 | C12 | 1.8° | 13.8° |
C5 | C4 | C13 | O3 | 177.2° | 165.9° |
C4 | C5 | C6 | O4 | 179.4° | 166.3° |
C5 | C4 | C3 | H2 | 179.9° | 180.0° |
C2 | C5 | C6 | C7 | 176.4° | 166.2° |
C2 | C5 | C4 | C13 | 177.8° | 180.0° |
C2 | C5 | C6 | O4 | 3.1° | 13.7° |
C5 | C2 | O2 | H1 | 0.0° | 90.0° |
C5 | C6 | C7 | O4 | 179.6° | 180.0° |
C5 | C6 | C7 | C8 | 176.3° | 166.3° |
C5 | C6 | C7 | C12 | 0.9° | 13.8° |
C6 | C5 | C4 | C13 | 0.3° | 0.1° |
C6 | C7 | C8 | C12 | 177.2° | 179.9° |
C6 | C7 | C8 | C9 | 175.7° | 179.9° |
C6 | C7 | C12 | C11 | 176.1° | 180.0° |
C6 | C7 | C12 | C13 | 0.7° | 0.1° |
C6 | C7 | C8 | H3 | 4.3° | 0.2° |
C7 | C8 | C9 | H3 | 180.0° | 179.7° |
C7 | C8 | C9 | C10 | 0.5° | 0.2° |
C8 | C7 | C12 | C11 | 1.0° | 0.1° |
C8 | C7 | C12 | C13 | 177.8° | 180.0° |
C8 | C7 | C6 | O4 | 3.3° | 13.7° |
C7 | C8 | C9 | H4 | 179.4° | 179.8° |
C8 | C9 | C10 | H4 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 0.8° | 0.1° |
C9 | C8 | C7 | C12 | 1.4° | 0.2° |
C8 | C9 | C10 | H5 | 179.2° | 179.9° |
C9 | C10 | C11 | H5 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 1.2° | 0.0° |
C9 | C10 | C11 | H6 | 178.8° | 180.0° |
C10 | C9 | C8 | H3 | 179.4° | 179.9° |
C10 | C11 | C12 | H6 | 180.0° | 179.9° |
C10 | C11 | C12 | C7 | 0.3° | 0.0° |
C10 | C11 | C12 | C13 | 176.6° | 179.9° |
C11 | C10 | C9 | H4 | 179.3° | 179.9° |
C11 | C12 | C7 | C13 | 176.8° | 179.9° |
C11 | C12 | C13 | C4 | 174.8° | 166.2° |
C11 | C12 | C13 | O3 | 6.1° | 14.0° |
C12 | C11 | C10 | H5 | 178.8° | 180.0° |
C7 | C12 | C13 | C4 | 2.0° | 13.7° |
C7 | C12 | C13 | O3 | 177.0° | 166.0° |
C12 | C7 | C6 | O4 | 179.6° | 166.2° |
C7 | C12 | C11 | H6 | 179.7° | 179.9° |
C12 | C7 | C8 | H3 | 178.6° | 179.9° |
C12 | C13 | C4 | O3 | 179.1° | 179.7° |
C13 | C12 | C11 | H6 | 3.4° | 0.0° |
C13 | C4 | C3 | H2 | 2.9° | 0.0° |
S | N | C14 | C19 | 142.4° | 179.9° |
S | N | C14 | C15 | 98.3° | 126.4° |
S | N | C19 | C18 | 162.4° | 126.3° |
S | N | C19 | H15 | 77.4° | 113.8° |
S | N | C19 | H16 | 42.2° | 6.5° |
S | N | C14 | H7 | 141.8° | 6.6° |
S | N | C14 | H8 | 21.6° | 113.9° |
N | C14 | C15 | H7 | 119.9° | 119.8° |
N | C14 | C15 | H8 | 119.9° | 119.8° |
N | C14 | C15 | C16 | 69.7° | 54.6° |
C14 | N | C19 | C18 | 19.8° | 53.6° |
C14 | N | S | O7 | 151.4° | 23.6° |
C14 | N | C19 | H15 | 140.0° | 66.2° |
C14 | N | C19 | H16 | 100.4° | 173.4° |
N | C14 | C15 | H10 | 170.2° | 65.3° |
N | C14 | C15 | H9 | 50.3° | 174.6° |
N | C14 | H7 | H8 | 120.2° | 120.4° |
C14 | C15 | C16 | H10 | 120.0° | 120.0° |
C14 | C15 | C16 | H9 | 120.0° | 120.0° |
C14 | C15 | C16 | C17 | 150.2° | 178.6° |
C14 | C15 | C16 | C18 | 24.9° | 61.4° |
C15 | C14 | N | C19 | 44.1° | 53.6° |
C14 | C15 | C16 | H11 | 92.0° | 58.6° |
C14 | C15 | H10 | H9 | 119.8° | 120.1° |
C15 | C14 | H7 | H8 | 120.3° | 120.4° |
C15 | C16 | C17 | C18 | 123.0° | 120.0° |
C15 | C16 | C17 | H11 | 117.7° | 120.0° |
C15 | C16 | C17 | O5 | 148.8° | 60.0° |
C15 | C16 | C17 | O6 | 31.1° | 120.1° |
C15 | C16 | C18 | H11 | 116.9° | 120.0° |
C15 | C16 | C18 | C19 | 37.9° | 61.4° |
C15 | C16 | C18 | H14 | 82.3° | 178.7° |
C15 | C16 | C18 | H13 | 158.0° | 58.6° |
C16 | C15 | H10 | H9 | 119.8° | 120.0° |
C16 | C15 | C14 | H7 | 50.2° | 174.4° |
C16 | C15 | C14 | H8 | 170.3° | 65.1° |
C16 | C17 | O5 | O6 | 180.0° | 180.0° |
C17 | C16 | C18 | H11 | 119.5° | 120.0° |
C17 | C16 | C18 | C19 | 85.7° | 178.6° |
C17 | C16 | C18 | H14 | 154.1° | 58.7° |
C17 | C16 | C18 | H13 | 34.5° | 61.4° |
C17 | C16 | C15 | H10 | 89.8° | 61.4° |
C17 | C16 | C15 | H9 | 30.1° | 58.6° |
C16 | C17 | O5 | H12 | 180.0° | 180.0° |
O5 | C17 | C16 | C18 | 25.9° | 180.0° |
O5 | C17 | C16 | H11 | 93.4° | 60.0° |
O6 | C17 | C16 | C18 | 154.1° | 0.0° |
O6 | C17 | C16 | H11 | 86.6° | 120.0° |
O6 | C17 | O5 | H12 | 0.0° | 0.1° |
C16 | C18 | C19 | H14 | 120.1° | 119.9° |
C16 | C18 | C19 | H13 | 120.2° | 120.0° |
C16 | C18 | C19 | N | 64.0° | 54.6° |
C16 | C18 | H14 | H13 | 119.5° | 120.1° |
C16 | C18 | C19 | H15 | 175.8° | 65.1° |
C16 | C18 | C19 | H16 | 56.1° | 174.5° |
C18 | C16 | C15 | H10 | 144.9° | 58.6° |
C18 | C16 | C15 | H9 | 95.2° | 178.6° |
C18 | C19 | N | H15 | 120.2° | 119.8° |
C18 | C19 | N | H16 | 120.2° | 119.8° |
C19 | C18 | C16 | H11 | 154.8° | 58.6° |
C19 | C18 | H14 | H13 | 119.5° | 120.1° |
C18 | C19 | H15 | H16 | 119.5° | 120.3° |
C19 | N | S | O7 | 10.8° | 156.5° |
N | C19 | C18 | H14 | 56.1° | 174.6° |
N | C19 | C18 | H13 | 175.8° | 65.3° |
N | C19 | H15 | H16 | 119.4° | 120.3° |
C19 | N | C14 | H7 | 75.8° | 173.4° |
C19 | N | C14 | H8 | 164.1° | 66.2° |
H11 | C16 | C18 | H14 | 34.6° | 61.3° |
H11 | C16 | C18 | H13 | 85.0° | 178.6° |
H11 | C16 | C15 | H10 | 28.1° | 178.6° |
H11 | C16 | C15 | H9 | 148.0° | 61.4° |
H14 | C18 | C19 | H15 | 64.1° | 54.8° |
H14 | C18 | C19 | H16 | 176.3° | 65.6° |
H13 | C18 | C19 | H15 | 55.6° | 174.9° |
H13 | C18 | C19 | H16 | 64.1° | 54.5° |
H10 | C15 | C14 | H7 | 69.9° | 54.5° |
H10 | C15 | C14 | H8 | 50.3° | 175.0° |
H9 | C15 | C14 | H7 | 170.2° | 65.6° |
H9 | C15 | C14 | H8 | 69.6° | 54.8° |
H6 | C11 | C10 | H5 | 1.2° | 0.1° |
H5 | C10 | C9 | H4 | 0.8° | 0.1° |
H3 | C8 | C9 | H4 | 0.6° | 0.1° |