I4Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | S01 | doub | 1.42Å | 1.51Å | |
| O05 | C14 | doub | 1.22Å | 1.18Å | |
| C18 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.54Å | |
| O06 | S01 | doub | 1.42Å | 1.51Å | |
| C14 | C09 | sing | 1.47Å | 1.54Å | |
| S01 | C08 | sing | 1.76Å | 1.79Å | |
| S01 | O04 | sing | 1.52Å | 1.51Å | |
| C10 | C09 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C08 | sing | 1.37Å | 1.38Å | Aromatic |
| C09 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C11 | doub | 1.39Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | O03 | sing | 1.36Å | 1.40Å | |
| C11 | O02 | sing | 1.36Å | 1.43Å | |
| C11 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | O02 | sing | 1.43Å | 1.41Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| O03 | H11 | sing | 0.97Å | 0.95Å | |
| O04 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | S01 | O06 | 104.1° | 123.1° |
| O07 | S01 | C08 | 109.5° | 106.4° |
| O07 | S01 | O04 | 113.7° | 106.4° |
| O05 | C14 | C15 | 115.6° | 120.0° |
| O05 | C14 | C09 | 114.8° | 119.9° |
| C20 | C18 | C16 | 120.4° | 120.1° |
| C18 | C20 | C19 | 119.3° | 120.3° |
| C18 | C20 | H4 | 120.3° | 119.8° |
| C20 | C18 | H9 | 119.8° | 119.9° |
| C18 | C16 | C15 | 121.2° | 119.9° |
| C18 | C16 | H8 | 119.4° | 120.1° |
| C16 | C18 | H9 | 119.8° | 120.0° |
| C20 | C19 | C17 | 120.5° | 120.2° |
| C19 | C20 | H4 | 120.4° | 119.9° |
| C20 | C19 | H10 | 119.7° | 119.9° |
| C16 | C15 | C17 | 118.3° | 119.7° |
| C16 | C15 | C14 | 117.9° | 120.2° |
| C15 | C16 | H8 | 119.4° | 120.0° |
| C19 | C17 | C15 | 120.4° | 119.8° |
| C19 | C17 | H3 | 119.8° | 120.1° |
| C17 | C19 | H10 | 119.8° | 119.9° |
| C17 | C15 | C14 | 123.8° | 120.1° |
| C15 | C17 | H3 | 119.8° | 120.0° |
| C15 | C14 | C09 | 129.5° | 120.0° |
| O06 | S01 | C08 | 112.4° | 106.4° |
| O06 | S01 | O04 | 110.0° | 106.4° |
| C14 | C09 | C10 | 115.1° | 120.1° |
| C14 | C09 | C12 | 127.8° | 120.2° |
| C08 | S01 | O04 | 107.2° | 107.2° |
| S01 | C08 | C10 | 123.8° | 119.8° |
| S01 | C08 | C11 | 113.7° | 119.8° |
| S01 | O04 | H12 | 109.5° | 114.0° |
| C09 | C10 | C08 | 121.5° | 120.1° |
| C10 | C09 | C12 | 117.1° | 119.7° |
| C09 | C10 | H1 | 119.2° | 119.9° |
| C10 | C08 | C11 | 122.6° | 120.3° |
| C08 | C10 | H1 | 119.2° | 120.0° |
| C09 | C12 | C13 | 120.0° | 119.6° |
| C09 | C12 | O03 | 121.5° | 120.2° |
| C08 | C11 | O02 | 116.1° | 119.8° |
| C08 | C11 | C13 | 116.6° | 120.3° |
| C13 | C12 | O03 | 118.5° | 120.2° |
| C12 | C13 | C11 | 122.2° | 119.9° |
| C12 | C13 | H2 | 118.9° | 120.0° |
| C12 | O03 | H11 | 109.5° | 114.0° |
| O02 | C11 | C13 | 127.3° | 119.9° |
| C11 | O02 | C21 | 118.8° | 117.0° |
| C11 | C13 | H2 | 118.9° | 120.1° |
| O02 | C21 | H5 | 109.5° | 109.5° |
| O02 | C21 | H6 | 109.4° | 109.5° |
| O02 | C21 | H7 | 109.4° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H5 | C21 | H7 | 109.5° | 109.4° |
| H6 | C21 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | S01 | O06 | C08 | 118.4° | 123.0° |
| O07 | S01 | O06 | O04 | 122.2° | 122.9° |
| O07 | S01 | C08 | O04 | 123.8° | 113.5° |
| O07 | S01 | C08 | C10 | 20.0° | 143.5° |
| O07 | S01 | C08 | C11 | 159.8° | 36.4° |
| O07 | S01 | O04 | H12 | 116.3° | 66.4° |
| O05 | C14 | C15 | C16 | 25.6° | 174.3° |
| O05 | C14 | C15 | C17 | 152.0° | 5.4° |
| O05 | C14 | C15 | C09 | 176.7° | 179.9° |
| O05 | C14 | C09 | C10 | 19.0° | 75.7° |
| O05 | C14 | C09 | C12 | 161.9° | 104.4° |
| C20 | C18 | C16 | H9 | 180.0° | 179.7° |
| C18 | C20 | C19 | H4 | 180.0° | 179.5° |
| C20 | C18 | C16 | C15 | 0.7° | 0.0° |
| C18 | C20 | C19 | C17 | 0.1° | 0.5° |
| C20 | C18 | C16 | H8 | 179.3° | 180.0° |
| C18 | C20 | C19 | H10 | 179.9° | 180.0° |
| C16 | C18 | C20 | C19 | 0.1° | 0.3° |
| C18 | C16 | C15 | H8 | 180.0° | 180.0° |
| C18 | C16 | C15 | C17 | 1.7° | 0.0° |
| C18 | C16 | C15 | C14 | 179.4° | 179.7° |
| C16 | C18 | C20 | H4 | 179.9° | 179.7° |
| C20 | C19 | C17 | H10 | 180.0° | 179.5° |
| C20 | C19 | C17 | C15 | 1.1° | 0.5° |
| C20 | C19 | C17 | H3 | 179.0° | 179.5° |
| C19 | C20 | C18 | H9 | 179.9° | 179.9° |
| C16 | C15 | C17 | C19 | 1.8° | 0.2° |
| C16 | C15 | C17 | C14 | 177.6° | 179.7° |
| C16 | C15 | C14 | C09 | 157.7° | 5.7° |
| C16 | C15 | C17 | H3 | 178.2° | 179.7° |
| C15 | C16 | C18 | H9 | 179.3° | 179.7° |
| C19 | C17 | C15 | H3 | 180.0° | 179.9° |
| C19 | C17 | C15 | C14 | 179.4° | 180.0° |
| C17 | C19 | C20 | H4 | 179.9° | 180.0° |
| C17 | C15 | C14 | C09 | 24.7° | 174.5° |
| C17 | C15 | C16 | H8 | 178.3° | 180.0° |
| C15 | C17 | C19 | H10 | 179.0° | 180.0° |
| C15 | C14 | C09 | C10 | 157.7° | 104.4° |
| C15 | C14 | C09 | C12 | 21.3° | 75.6° |
| C14 | C15 | C17 | H3 | 0.6° | 0.0° |
| C14 | C15 | C16 | H8 | 0.6° | 0.3° |
| O06 | S01 | C08 | O04 | 121.0° | 113.6° |
| O06 | S01 | C08 | C10 | 135.1° | 83.6° |
| O06 | S01 | C08 | C11 | 44.6° | 96.5° |
| O06 | S01 | O04 | H12 | 0.0° | 66.4° |
| C14 | C09 | C10 | C12 | 179.2° | 179.9° |
| C14 | C09 | C10 | C08 | 179.2° | 179.9° |
| C14 | C09 | C12 | C13 | 178.6° | 180.0° |
| C14 | C09 | C12 | O03 | 0.4° | 0.1° |
| C14 | C09 | C10 | H1 | 0.9° | 0.2° |
| S01 | C08 | C10 | C09 | 179.7° | 180.0° |
| S01 | C08 | C10 | C11 | 179.7° | 179.9° |
| S01 | C08 | C11 | O02 | 0.5° | 0.1° |
| S01 | C08 | C11 | C13 | 179.6° | 180.0° |
| S01 | C08 | C10 | H1 | 0.3° | 0.3° |
| C08 | S01 | O04 | H12 | 122.5° | 180.0° |
| O04 | S01 | C08 | C10 | 103.8° | 30.0° |
| O04 | S01 | C08 | C11 | 76.4° | 149.9° |
| C09 | C10 | C08 | H1 | 180.0° | 179.7° |
| C09 | C10 | C08 | C11 | 0.6° | 0.1° |
| C10 | C09 | C12 | C13 | 0.5° | 0.0° |
| C10 | C09 | C12 | O03 | 179.5° | 179.9° |
| C08 | C10 | C09 | C12 | 0.0° | 0.0° |
| C10 | C08 | C11 | O02 | 179.7° | 180.0° |
| C10 | C08 | C11 | C13 | 0.6° | 0.1° |
| C09 | C12 | C13 | O03 | 179.0° | 179.9° |
| C09 | C12 | C13 | C11 | 0.4° | 0.0° |
| C12 | C09 | C10 | H1 | 180.0° | 179.7° |
| C09 | C12 | C13 | H2 | 179.6° | 179.9° |
| C09 | C12 | O03 | H11 | 180.0° | 90.0° |
| C08 | C11 | C13 | C12 | 0.2° | 0.1° |
| C08 | C11 | O02 | C13 | 179.0° | 179.9° |
| C08 | C11 | O02 | C21 | 112.0° | 180.0° |
| C11 | C08 | C10 | H1 | 179.5° | 179.8° |
| C08 | C11 | C13 | H2 | 179.9° | 180.0° |
| C12 | C13 | C11 | O02 | 179.1° | 180.0° |
| C12 | C13 | C11 | H2 | 180.0° | 179.9° |
| C13 | C12 | O03 | H11 | 1.0° | 89.9° |
| O03 | C12 | C13 | C11 | 179.4° | 179.9° |
| O03 | C12 | C13 | H2 | 0.6° | 0.0° |
| O02 | C11 | C13 | H2 | 0.9° | 0.1° |
| C11 | O02 | C21 | H5 | 180.0° | 60.0° |
| C11 | O02 | C21 | H6 | 60.0° | 60.0° |
| C11 | O02 | C21 | H7 | 60.0° | 180.0° |
| C13 | C11 | O02 | C21 | 69.0° | 0.1° |
| O02 | C21 | H5 | H6 | 120.0° | 120.1° |
| O02 | C21 | H5 | H7 | 120.0° | 120.0° |
| O02 | C21 | H6 | H7 | 120.0° | 120.0° |
| H3 | C17 | C19 | H10 | 1.0° | 0.0° |
| H4 | C20 | C18 | H9 | 0.1° | 0.6° |
| H4 | C20 | C19 | H10 | 0.0° | 0.5° |
| H5 | C21 | H6 | H7 | 120.0° | 119.9° |
| H8 | C16 | C18 | H9 | 0.7° | 0.4° |
