Y3Z
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C | sing | 1.36Å | 1.33Å | |
C | C1 | doub | 1.38Å | 1.40Å | Aromatic |
C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
C2 | C3 | sing | 1.48Å | 1.50Å | |
C3 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
O1 | C5 | sing | 1.36Å | 1.35Å | |
C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
O2 | C6 | sing | 1.36Å | 1.37Å | |
C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
C3 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
C8 | N | sing | 1.40Å | 1.43Å | |
C9 | N | sing | 1.47Å | 1.48Å | |
C10 | C9 | sing | 1.53Å | 1.57Å | |
C11 | C10 | sing | 1.51Å | 1.51Å | |
C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
S | C14 | sing | 1.76Å | 1.70Å | |
C15 | S | sing | 1.76Å | 1.71Å | |
C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
O3 | C18 | sing | 1.36Å | 1.37Å | |
C18 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
O4 | C19 | sing | 1.36Å | 1.37Å | |
C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C20 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
O5 | S | doub | 1.42Å | 1.41Å | |
O6 | S | doub | 1.42Å | 1.44Å | |
C14 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
N | S1 | sing | 1.67Å | 1.67Å | |
O7 | S1 | doub | 1.42Å | 1.44Å | |
S1 | O8 | doub | 1.42Å | 1.44Å | |
C2 | C23 | doub | 1.39Å | 1.42Å | Aromatic |
C23 | S1 | sing | 1.77Å | 1.61Å | |
C24 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
C25 | C24 | doub | 1.39Å | 1.35Å | Aromatic |
C | C25 | sing | 1.39Å | 1.43Å | Aromatic |
O9 | C25 | sing | 1.36Å | 1.36Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C7 | H5 | sing | 1.08Å | 1.08Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C9 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C21 | H17 | sing | 1.08Å | 1.08Å | |
C22 | H18 | sing | 1.08Å | 1.08Å | |
C24 | H19 | sing | 1.08Å | 1.08Å | |
O9 | H20 | sing | 0.97Å | 0.95Å | |
O | H | sing | 0.97Å | 0.95Å | |
O2 | H4 | sing | 0.97Å | 0.95Å | |
O1 | H3 | sing | 0.97Å | 0.95Å | |
C13 | H11 | sing | 1.08Å | 1.08Å | |
C20 | H16 | sing | 1.08Å | 1.08Å | |
O4 | H15 | sing | 0.97Å | 0.95Å | |
O3 | H14 | sing | 0.97Å | 0.95Å | |
C17 | H13 | sing | 1.08Å | 1.08Å | |
C16 | H12 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C | C1 | 115.2° | 119.9° |
O | C | C25 | 124.4° | 119.9° |
C | O | H | 109.5° | 114.0° |
C | C1 | C2 | 120.8° | 119.9° |
C1 | C | C25 | 120.4° | 120.3° |
C | C1 | H1 | 119.6° | 120.0° |
C1 | C2 | C3 | 121.9° | 119.6° |
C1 | C2 | C23 | 118.0° | 119.2° |
C2 | C1 | H1 | 119.6° | 120.1° |
C2 | C3 | C4 | 121.2° | 118.0° |
C2 | C3 | C8 | 121.1° | 122.8° |
C3 | C2 | C23 | 119.7° | 121.2° |
C3 | C4 | C5 | 122.3° | 120.4° |
C4 | C3 | C8 | 117.3° | 119.2° |
C3 | C4 | H2 | 118.9° | 119.8° |
C4 | C5 | O1 | 116.1° | 120.0° |
C4 | C5 | C6 | 120.0° | 120.1° |
C5 | C4 | H2 | 118.9° | 119.8° |
O1 | C5 | C6 | 123.3° | 119.9° |
C5 | O1 | H3 | 109.5° | 114.0° |
C5 | C6 | O2 | 118.0° | 120.1° |
C5 | C6 | C7 | 119.1° | 119.9° |
O2 | C6 | C7 | 123.0° | 120.0° |
C6 | O2 | H4 | 109.5° | 114.0° |
C6 | C7 | C8 | 121.9° | 120.3° |
C6 | C7 | H5 | 119.0° | 119.8° |
C7 | C8 | C3 | 119.3° | 120.1° |
C7 | C8 | N | 124.3° | 118.1° |
C8 | C7 | H5 | 119.1° | 119.9° |
C3 | C8 | N | 114.5° | 121.8° |
C8 | N | C9 | 123.8° | 121.1° |
C8 | N | S1 | 123.0° | 117.8° |
N | C9 | C10 | 112.1° | 109.4° |
C9 | N | S1 | 112.9° | 121.1° |
N | C9 | H6 | 108.8° | 109.4° |
N | C9 | H7 | 108.8° | 109.5° |
C9 | C10 | C11 | 113.5° | 109.4° |
C10 | C9 | H6 | 108.8° | 109.5° |
C10 | C9 | H7 | 108.9° | 109.5° |
C9 | C10 | H8 | 108.5° | 109.5° |
C9 | C10 | H9 | 108.4° | 109.5° |
C10 | C11 | C12 | 119.3° | 120.0° |
C10 | C11 | C22 | 121.9° | 120.0° |
C11 | C10 | H8 | 108.4° | 109.5° |
C11 | C10 | H9 | 108.4° | 109.5° |
C11 | C12 | C13 | 120.3° | 120.0° |
C12 | C11 | C22 | 118.5° | 120.0° |
C11 | C12 | H10 | 119.8° | 119.9° |
C12 | C13 | C14 | 122.2° | 120.0° |
C13 | C12 | H10 | 119.8° | 120.0° |
C12 | C13 | H11 | 118.9° | 120.0° |
C13 | C14 | S | 123.9° | 120.0° |
C13 | C14 | C21 | 115.6° | 120.0° |
C14 | C13 | H11 | 118.9° | 120.0° |
C14 | S | C15 | 94.8° | 107.2° |
C14 | S | O5 | 108.4° | 106.4° |
C14 | S | O6 | 113.7° | 106.4° |
S | C14 | C21 | 120.5° | 120.0° |
S | C15 | C16 | 123.2° | 119.9° |
S | C15 | C20 | 120.1° | 119.9° |
C15 | S | O5 | 110.6° | 106.4° |
C15 | S | O6 | 111.4° | 106.4° |
C15 | C16 | C17 | 122.7° | 120.2° |
C16 | C15 | C20 | 116.5° | 120.1° |
C15 | C16 | H12 | 118.6° | 120.0° |
C16 | C17 | C18 | 119.9° | 120.0° |
C16 | C17 | H13 | 120.0° | 120.0° |
C17 | C16 | H12 | 118.6° | 119.9° |
C17 | C18 | O3 | 117.4° | 120.1° |
C17 | C18 | C19 | 118.5° | 119.9° |
C18 | C17 | H13 | 120.1° | 120.0° |
O3 | C18 | C19 | 124.2° | 120.0° |
C18 | O3 | H14 | 109.5° | 114.0° |
C18 | C19 | O4 | 118.8° | 120.1° |
C18 | C19 | C20 | 120.4° | 119.8° |
O4 | C19 | C20 | 120.8° | 120.1° |
C19 | O4 | H15 | 109.5° | 114.0° |
C19 | C20 | C15 | 121.9° | 120.0° |
C19 | C20 | H16 | 119.0° | 120.0° |
C15 | C20 | H16 | 119.0° | 120.0° |
O5 | S | O6 | 116.0° | 123.2° |
C14 | C21 | C22 | 122.3° | 120.0° |
C14 | C21 | H17 | 118.8° | 120.0° |
C21 | C22 | C11 | 120.9° | 120.0° |
C22 | C21 | H17 | 118.8° | 119.9° |
C21 | C22 | H18 | 119.5° | 120.0° |
C11 | C22 | H18 | 119.5° | 120.0° |
N | S1 | O7 | 104.6° | 106.8° |
N | S1 | O8 | 110.3° | 106.8° |
N | S1 | C23 | 97.0° | 104.5° |
O7 | S1 | O8 | 117.2° | 123.6° |
O7 | S1 | C23 | 112.0° | 106.8° |
O8 | S1 | C23 | 113.3° | 106.8° |
C2 | C23 | S1 | 123.8° | 118.4° |
C2 | C23 | C24 | 120.5° | 120.9° |
S1 | C23 | C24 | 115.5° | 120.7° |
C23 | C24 | C25 | 120.7° | 119.8° |
C23 | C24 | H19 | 119.6° | 120.0° |
C24 | C25 | C | 119.3° | 119.9° |
C24 | C25 | O9 | 120.9° | 120.1° |
C25 | C24 | H19 | 119.6° | 120.1° |
C | C25 | O9 | 119.6° | 120.0° |
C25 | O9 | H20 | 109.5° | 114.0° |
H6 | C9 | H7 | 109.5° | 109.4° |
H8 | C10 | H9 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C | C1 | C25 | 177.5° | 179.4° |
O | C | C1 | C2 | 176.6° | 179.9° |
O | C | C25 | C24 | 175.1° | 179.9° |
O | C | C25 | O9 | 1.5° | 0.3° |
O | C | C1 | H1 | 3.4° | 0.4° |
C | C1 | C2 | H1 | 180.0° | 179.7° |
C | C1 | C2 | C3 | 169.5° | 179.6° |
C | C1 | C2 | C23 | 2.9° | 0.3° |
C1 | C | C25 | C24 | 2.2° | 0.5° |
C1 | C | C25 | O9 | 178.8° | 179.7° |
C1 | C | O | H | 180.0° | 89.9° |
C1 | C2 | C3 | C23 | 172.3° | 179.9° |
C1 | C2 | C3 | C4 | 0.3° | 16.8° |
C1 | C2 | C3 | C8 | 171.7° | 163.2° |
C1 | C2 | C23 | S1 | 168.5° | 179.9° |
C1 | C2 | C23 | C24 | 5.7° | 0.0° |
C2 | C1 | C | C25 | 1.0° | 0.5° |
C2 | C3 | C4 | C8 | 172.3° | 180.0° |
C2 | C3 | C4 | C5 | 170.7° | 179.8° |
C2 | C3 | C8 | C7 | 175.3° | 179.7° |
C2 | C3 | C8 | N | 10.6° | 0.5° |
C3 | C2 | C23 | S1 | 18.9° | 0.2° |
C3 | C2 | C23 | C24 | 166.8° | 179.8° |
C3 | C2 | C1 | H1 | 10.5° | 0.1° |
C2 | C3 | C4 | H2 | 9.3° | 0.2° |
C3 | C4 | C5 | H2 | 180.0° | 180.0° |
C3 | C4 | C5 | O1 | 166.0° | 180.0° |
C3 | C4 | C5 | C6 | 5.5° | 0.0° |
C4 | C3 | C8 | C7 | 3.0° | 0.2° |
C4 | C3 | C8 | N | 161.7° | 179.6° |
C4 | C3 | C2 | C23 | 172.5° | 163.1° |
C4 | C5 | O1 | C6 | 171.2° | 180.0° |
C4 | C5 | C6 | O2 | 174.5° | 180.0° |
C4 | C5 | C6 | C7 | 4.7° | 0.1° |
C5 | C4 | C3 | C8 | 1.6° | 0.1° |
C4 | C5 | O1 | H3 | 180.0° | 90.0° |
O1 | C5 | C6 | O2 | 14.7° | 0.1° |
O1 | C5 | C6 | C7 | 166.1° | 179.9° |
O1 | C5 | C4 | H2 | 14.1° | 0.0° |
C5 | C6 | O2 | C7 | 179.2° | 179.9° |
C5 | C6 | C7 | C8 | 0.2° | 0.0° |
C5 | C6 | C7 | H5 | 179.9° | 180.0° |
C6 | C5 | C4 | H2 | 174.5° | 180.0° |
C5 | C6 | O2 | H4 | 180.0° | 90.0° |
C6 | C5 | O1 | H3 | 8.8° | 90.0° |
O2 | C6 | C7 | C8 | 179.0° | 179.9° |
O2 | C6 | C7 | H5 | 1.0° | 0.1° |
C6 | C7 | C8 | H5 | 180.0° | 180.0° |
C6 | C7 | C8 | C3 | 3.7° | 0.2° |
C6 | C7 | C8 | N | 159.4° | 179.7° |
C7 | C6 | O2 | H4 | 0.8° | 90.0° |
C7 | C8 | C3 | N | 164.7° | 179.8° |
C7 | C8 | N | C9 | 19.7° | 31.5° |
C7 | C8 | N | S1 | 153.8° | 148.5° |
C3 | C8 | N | C9 | 144.1° | 148.7° |
C3 | C8 | N | S1 | 42.3° | 31.3° |
C8 | C3 | C2 | C23 | 0.6° | 17.0° |
C3 | C8 | C7 | H5 | 176.2° | 179.8° |
C8 | C3 | C4 | H2 | 178.4° | 179.8° |
C8 | N | C9 | S1 | 174.1° | 180.0° |
C8 | N | C9 | C10 | 109.4° | 83.6° |
C8 | N | S1 | O7 | 62.5° | 153.9° |
C8 | N | S1 | O8 | 170.6° | 72.1° |
C8 | N | S1 | C23 | 52.5° | 40.8° |
N | C8 | C7 | H5 | 20.6° | 0.3° |
C8 | N | C9 | H6 | 130.3° | 156.3° |
C8 | N | C9 | H7 | 11.1° | 36.4° |
N | C9 | C10 | H6 | 120.4° | 120.0° |
N | C9 | C10 | H7 | 120.4° | 120.0° |
N | C9 | C10 | C11 | 117.7° | 178.9° |
C9 | N | S1 | O7 | 111.7° | 26.2° |
C9 | N | S1 | O8 | 15.2° | 107.9° |
C9 | N | S1 | C23 | 133.3° | 139.2° |
N | C9 | H6 | H7 | 118.8° | 120.0° |
N | C9 | C10 | H8 | 2.9° | 61.1° |
N | C9 | C10 | H9 | 121.7° | 59.0° |
C9 | C10 | C11 | H8 | 120.6° | 120.0° |
C9 | C10 | C11 | H9 | 120.6° | 120.0° |
C9 | C10 | C11 | C12 | 144.4° | 90.0° |
C9 | C10 | C11 | C22 | 42.3° | 90.3° |
C10 | C9 | N | S1 | 76.5° | 96.4° |
C10 | C9 | H6 | H7 | 118.9° | 120.1° |
C9 | C10 | H8 | H9 | 118.1° | 120.0° |
C10 | C11 | C12 | C22 | 173.5° | 179.7° |
C10 | C11 | C12 | C13 | 170.3° | 180.0° |
C10 | C11 | C22 | C21 | 171.4° | 180.0° |
C11 | C10 | C9 | H6 | 122.0° | 59.0° |
C11 | C10 | C9 | H7 | 2.7° | 61.1° |
C11 | C10 | H8 | H9 | 118.1° | 120.0° |
C10 | C11 | C12 | H10 | 9.7° | 0.0° |
C10 | C11 | C22 | H18 | 8.7° | 0.0° |
C11 | C12 | C13 | H10 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 1.8° | 0.0° |
C12 | C11 | C22 | C21 | 2.0° | 0.3° |
C12 | C11 | C10 | H8 | 95.0° | 150.0° |
C12 | C11 | C10 | H9 | 23.8° | 30.0° |
C12 | C11 | C22 | H18 | 178.0° | 179.7° |
C11 | C12 | C13 | H11 | 178.2° | 180.0° |
C12 | C13 | C14 | H11 | 180.0° | 180.0° |
C12 | C13 | C14 | S | 179.2° | 180.0° |
C12 | C13 | C14 | C21 | 0.9° | 0.2° |
C13 | C12 | C11 | C22 | 3.2° | 0.3° |
C13 | C14 | S | C21 | 178.3° | 179.8° |
C13 | C14 | S | C15 | 77.1° | 90.2° |
C13 | C14 | S | O5 | 36.5° | 23.3° |
C13 | C14 | S | O6 | 167.0° | 156.2° |
C13 | C14 | C21 | C22 | 2.1° | 0.2° |
C14 | C13 | C12 | H10 | 178.2° | 180.0° |
C13 | C14 | C21 | H17 | 177.9° | 180.0° |
C14 | S | C15 | O5 | 111.7° | 113.5° |
C14 | S | C15 | O6 | 117.8° | 113.5° |
C14 | S | C15 | C16 | 110.5° | 90.1° |
C14 | S | C15 | C20 | 65.2° | 89.8° |
C14 | S | O5 | O6 | 129.2° | 122.9° |
S | C14 | C21 | C22 | 179.5° | 180.0° |
S | C14 | C21 | H17 | 0.5° | 0.2° |
S | C14 | C13 | H11 | 0.8° | 0.0° |
S | C15 | C16 | C20 | 175.9° | 179.8° |
S | C15 | C16 | C17 | 174.7° | 179.8° |
S | C15 | C20 | C19 | 175.1° | 180.0° |
C15 | S | O5 | O6 | 128.1° | 123.0° |
C15 | S | C14 | C21 | 101.2° | 90.0° |
S | C15 | C20 | H16 | 4.9° | 0.0° |
S | C15 | C16 | H12 | 5.3° | 0.1° |
C15 | C16 | C17 | H12 | 180.0° | 179.8° |
C15 | C16 | C17 | C18 | 0.5° | 0.4° |
C16 | C15 | C20 | C19 | 0.9° | 0.2° |
C16 | C15 | S | O5 | 137.8° | 23.5° |
C16 | C15 | S | O6 | 7.2° | 156.4° |
C16 | C15 | C20 | H16 | 179.1° | 179.8° |
C15 | C16 | C17 | H13 | 179.5° | 179.8° |
C16 | C17 | C18 | H13 | 180.0° | 179.8° |
C16 | C17 | C18 | O3 | 179.9° | 179.8° |
C16 | C17 | C18 | C19 | 0.3° | 0.2° |
C17 | C16 | C15 | C20 | 1.1° | 0.4° |
C17 | C18 | O3 | C19 | 179.7° | 180.0° |
C17 | C18 | C19 | O4 | 177.2° | 180.0° |
C17 | C18 | C19 | C20 | 0.6° | 0.0° |
C17 | C18 | O3 | H14 | 180.0° | 90.0° |
C18 | C17 | C16 | H12 | 179.5° | 179.7° |
O3 | C18 | C19 | O4 | 2.5° | 0.0° |
O3 | C18 | C19 | C20 | 179.7° | 180.0° |
O3 | C18 | C17 | H13 | 0.1° | 0.0° |
C18 | C19 | O4 | C20 | 177.8° | 180.0° |
C18 | C19 | C20 | C15 | 0.1° | 0.0° |
C18 | C19 | C20 | H16 | 179.9° | 180.0° |
C18 | C19 | O4 | H15 | 180.0° | 90.0° |
C19 | C18 | O3 | H14 | 0.3° | 90.0° |
C19 | C18 | C17 | H13 | 179.6° | 180.0° |
O4 | C19 | C20 | C15 | 177.8° | 179.9° |
O4 | C19 | C20 | H16 | 2.2° | 0.0° |
C19 | C20 | C15 | H16 | 180.0° | 180.0° |
C20 | C19 | O4 | H15 | 2.2° | 90.0° |
C20 | C15 | S | O5 | 46.5° | 156.7° |
C20 | C15 | S | O6 | 177.0° | 23.8° |
C20 | C15 | C16 | H12 | 178.9° | 179.8° |
O5 | S | C14 | C21 | 145.3° | 156.4° |
O6 | S | C14 | C21 | 14.8° | 23.5° |
C14 | C21 | C22 | H17 | 180.0° | 179.7° |
C14 | C21 | C22 | C11 | 0.8° | 0.0° |
C14 | C21 | C22 | H18 | 179.3° | 180.0° |
C21 | C14 | C13 | H11 | 179.1° | 179.8° |
C21 | C22 | C11 | H18 | 180.0° | 180.0° |
C22 | C11 | C10 | H8 | 78.3° | 29.8° |
C22 | C11 | C10 | H9 | 162.9° | 149.7° |
C22 | C11 | C12 | H10 | 176.8° | 179.7° |
C11 | C22 | C21 | H17 | 179.2° | 179.7° |
N | S1 | O7 | O8 | 122.6° | 124.3° |
N | S1 | O7 | C23 | 104.0° | 111.4° |
N | S1 | O8 | C23 | 107.6° | 111.4° |
N | S1 | C23 | C2 | 38.8° | 25.4° |
N | S1 | C23 | C24 | 146.7° | 154.5° |
S1 | N | C9 | H6 | 43.9° | 23.6° |
S1 | N | C9 | H7 | 163.1° | 143.6° |
O7 | S1 | O8 | C23 | 132.8° | 124.3° |
O7 | S1 | C23 | C2 | 70.2° | 138.4° |
O7 | S1 | C23 | C24 | 104.3° | 41.5° |
O8 | S1 | C23 | C2 | 154.6° | 87.5° |
O8 | S1 | C23 | C24 | 30.9° | 92.5° |
C2 | C23 | S1 | C24 | 174.5° | 179.9° |
C2 | C23 | C24 | C25 | 4.6° | 0.0° |
C23 | C2 | C1 | H1 | 177.1° | 180.0° |
C2 | C23 | C24 | H19 | 175.4° | 179.9° |
S1 | C23 | C24 | C25 | 170.1° | 179.9° |
S1 | C23 | C24 | H19 | 9.9° | 0.1° |
C23 | C24 | C25 | H19 | 180.0° | 180.0° |
C23 | C24 | C25 | C | 0.6° | 0.3° |
C23 | C24 | C25 | O9 | 175.9° | 180.0° |
C24 | C25 | C | O9 | 176.6° | 179.8° |
C24 | C25 | O9 | H20 | 180.0° | 90.0° |
C25 | C | C1 | H1 | 179.0° | 179.8° |
C | C25 | C24 | H19 | 179.4° | 179.7° |
C | C25 | O9 | H20 | 3.5° | 89.8° |
C25 | C | O | H | 2.6° | 89.5° |
O9 | C25 | C24 | H19 | 4.1° | 0.0° |
H6 | C9 | C10 | H8 | 117.4° | 179.0° |
H6 | C9 | C10 | H9 | 1.4° | 61.0° |
H7 | C9 | C10 | H8 | 123.3° | 59.0° |
H7 | C9 | C10 | H9 | 117.9° | 179.0° |
H10 | C12 | C13 | H11 | 1.8° | 0.0° |
H17 | C21 | C22 | H18 | 0.7° | 0.3° |
H13 | C17 | C16 | H12 | 0.5° | 0.0° |