IR6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | S | doub | 1.42Å | 1.44Å | |
| C12 | S | sing | 1.81Å | 1.76Å | |
| O03 | S | doub | 1.42Å | 1.44Å | |
| S | C11 | sing | 1.76Å | 1.76Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.46Å | |
| C06 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.45Å | Aromatic |
| C05 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | N1 | sing | 1.37Å | 1.40Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.55Å | |
| C14 | C15 | doub | 1.38Å | 1.35Å | Aromatic |
| C03 | N1 | sing | 1.39Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.39Å | |
| N1 | C1 | sing | 1.36Å | 1.37Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.22Å | |
| C15 | O1 | sing | 1.36Å | 1.40Å | |
| C15 | C22 | sing | 1.41Å | 1.38Å | Aromatic |
| O1 | C16 | sing | 1.36Å | 1.40Å | |
| C1 | C22 | doub | 1.35Å | 1.37Å | Aromatic |
| C16 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | S | C12 | 107.9° | 110.5° |
| O02 | S | O03 | 117.6° | 121.1° |
| O02 | S | C11 | 107.6° | 104.3° |
| C12 | S | O03 | 108.1° | 110.6° |
| C12 | S | C11 | 106.9° | 104.4° |
| S | C12 | H9 | 109.5° | 109.5° |
| S | C12 | H10 | 109.5° | 109.5° |
| S | C12 | H11 | 109.5° | 109.5° |
| O03 | S | C11 | 108.2° | 104.3° |
| S | C11 | C10 | 115.9° | 120.0° |
| S | C11 | C06 | 122.5° | 120.1° |
| C10 | C11 | C06 | 121.5° | 119.9° |
| C11 | C10 | C09 | 118.9° | 120.1° |
| C11 | C10 | H8 | 120.6° | 120.0° |
| C11 | C06 | C05 | 129.0° | 120.1° |
| C11 | C06 | C07 | 118.0° | 119.8° |
| C10 | C09 | C08 | 120.3° | 120.3° |
| C10 | C09 | H7 | 119.8° | 119.8° |
| C09 | C10 | H8 | 120.5° | 119.9° |
| C18 | C17 | C16 | 119.5° | 119.9° |
| C17 | C18 | C19 | 120.5° | 120.1° |
| C18 | C17 | H13 | 120.3° | 120.0° |
| C17 | C18 | H14 | 119.7° | 119.9° |
| C17 | C16 | O1 | 118.8° | 120.1° |
| C17 | C16 | C21 | 120.6° | 119.8° |
| C16 | C17 | H13 | 120.3° | 120.0° |
| C18 | C19 | C20 | 119.9° | 120.1° |
| C19 | C18 | H14 | 119.8° | 120.0° |
| C18 | C19 | H15 | 120.1° | 119.9° |
| C05 | C06 | C07 | 112.9° | 120.1° |
| C06 | C05 | C04 | 125.0° | 126.3° |
| C06 | C05 | C13 | 127.8° | 126.3° |
| C06 | C07 | C08 | 120.3° | 119.8° |
| C06 | C07 | H5 | 119.8° | 120.1° |
| C04 | C05 | C13 | 106.6° | 107.4° |
| C05 | C04 | C03 | 106.3° | 107.6° |
| C05 | C04 | H4 | 126.8° | 126.2° |
| C05 | C13 | C14 | 132.0° | 131.8° |
| C05 | C13 | N1 | 108.5° | 108.2° |
| C04 | C03 | N1 | 109.6° | 108.4° |
| C04 | C03 | C02 | 124.9° | 125.8° |
| C03 | C04 | H4 | 126.9° | 126.2° |
| C09 | C08 | C07 | 120.7° | 120.2° |
| C09 | C08 | H6 | 119.6° | 119.9° |
| C08 | C09 | H7 | 119.9° | 119.9° |
| C14 | C13 | N1 | 119.5° | 120.1° |
| C13 | C14 | C15 | 118.0° | 119.2° |
| C13 | C14 | H12 | 121.0° | 120.4° |
| C13 | N1 | C03 | 108.9° | 108.4° |
| C13 | N1 | C1 | 120.2° | 120.4° |
| C01 | C02 | C03 | 116.3° | 120.0° |
| C01 | C02 | O01 | 121.3° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C14 | C15 | O1 | 123.5° | 120.4° |
| C14 | C15 | C22 | 122.6° | 119.2° |
| C15 | C14 | H12 | 121.0° | 120.4° |
| N1 | C03 | C02 | 125.5° | 125.8° |
| C03 | N1 | C1 | 130.7° | 131.2° |
| C03 | C02 | O01 | 122.3° | 120.0° |
| N1 | C1 | C22 | 120.2° | 121.0° |
| N1 | C1 | H19 | 119.9° | 119.6° |
| O1 | C15 | C22 | 113.9° | 120.4° |
| C15 | O1 | C16 | 122.2° | 118.0° |
| C15 | C22 | C1 | 119.5° | 120.2° |
| C15 | C22 | H18 | 120.2° | 120.0° |
| O1 | C16 | C21 | 120.5° | 120.1° |
| C1 | C22 | H18 | 120.2° | 119.9° |
| C22 | C1 | H19 | 119.9° | 119.5° |
| C16 | C21 | C20 | 119.1° | 120.0° |
| C16 | C21 | H17 | 120.4° | 120.0° |
| C19 | C20 | C21 | 120.5° | 120.1° |
| C20 | C19 | H15 | 120.1° | 120.0° |
| C19 | C20 | H16 | 119.8° | 119.9° |
| C08 | C07 | H5 | 119.8° | 120.1° |
| C07 | C08 | H6 | 119.7° | 119.9° |
| C21 | C20 | H16 | 119.8° | 120.0° |
| C20 | C21 | H17 | 120.5° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H11 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | S | C12 | O03 | 128.2° | 136.8° |
| O02 | S | C12 | C11 | 115.5° | 111.6° |
| O02 | S | O03 | C11 | 122.1° | 116.8° |
| O02 | S | C11 | C10 | 11.1° | 129.9° |
| O02 | S | C11 | C06 | 166.6° | 49.4° |
| O02 | S | C12 | H9 | 180.0° | 46.1° |
| O02 | S | C12 | H10 | 60.0° | 73.9° |
| O02 | S | C12 | H11 | 60.0° | 166.1° |
| C12 | S | O03 | C11 | 115.4° | 111.7° |
| C12 | S | C11 | C10 | 104.7° | 114.1° |
| C12 | S | C11 | C06 | 77.7° | 66.6° |
| S | C12 | H9 | H10 | 120.0° | 120.0° |
| S | C12 | H9 | H11 | 120.0° | 120.0° |
| S | C12 | H10 | H11 | 120.0° | 120.0° |
| O03 | S | C11 | C10 | 139.1° | 2.0° |
| O03 | S | C11 | C06 | 38.5° | 177.3° |
| O03 | S | C12 | H9 | 51.8° | 177.1° |
| O03 | S | C12 | H10 | 171.8° | 62.8° |
| O03 | S | C12 | H11 | 68.3° | 57.1° |
| S | C11 | C10 | C06 | 177.7° | 179.3° |
| S | C11 | C10 | C09 | 179.3° | 180.0° |
| S | C11 | C06 | C05 | 2.9° | 0.3° |
| S | C11 | C06 | C07 | 178.5° | 179.9° |
| S | C11 | C10 | H8 | 0.7° | 0.4° |
| C11 | S | C12 | H9 | 64.5° | 65.5° |
| C11 | S | C12 | H10 | 55.5° | 174.5° |
| C11 | S | C12 | H11 | 175.5° | 54.5° |
| C11 | C10 | C09 | H8 | 180.0° | 179.6° |
| C10 | C11 | C06 | C05 | 179.6° | 179.6° |
| C10 | C11 | C06 | C07 | 4.0° | 0.6° |
| C11 | C10 | C09 | C08 | 3.3° | 0.4° |
| C11 | C10 | C09 | H7 | 176.7° | 179.7° |
| C06 | C11 | C10 | C09 | 3.1° | 0.7° |
| C11 | C06 | C05 | C07 | 175.7° | 179.8° |
| C11 | C06 | C05 | C04 | 84.6° | 75.9° |
| C11 | C06 | C05 | C13 | 105.5° | 104.1° |
| C11 | C06 | C07 | C08 | 5.2° | 0.3° |
| C11 | C06 | C07 | H5 | 174.8° | 179.7° |
| C06 | C11 | C10 | H8 | 176.9° | 179.7° |
| C10 | C09 | C08 | H7 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 4.5° | 0.0° |
| C10 | C09 | C08 | H6 | 175.4° | 180.0° |
| C18 | C17 | C16 | H13 | 180.0° | 180.0° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | O1 | 178.9° | 180.0° |
| C18 | C17 | C16 | C21 | 0.9° | 0.3° |
| C17 | C18 | C19 | C20 | 0.3° | 0.1° |
| C17 | C18 | C19 | H15 | 179.7° | 180.0° |
| C16 | C17 | C18 | C19 | 0.7° | 0.0° |
| C17 | C16 | O1 | C15 | 112.9° | 4.5° |
| C17 | C16 | O1 | C21 | 178.0° | 179.7° |
| C17 | C16 | C21 | C20 | 0.1° | 0.6° |
| C16 | C17 | C18 | H14 | 179.3° | 180.0° |
| C17 | C16 | C21 | H17 | 179.9° | 179.7° |
| C18 | C19 | C20 | H15 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 1.0° | 0.4° |
| C19 | C18 | C17 | H13 | 179.3° | 180.0° |
| C18 | C19 | C20 | H16 | 179.0° | 179.9° |
| C06 | C05 | C04 | C13 | 171.7° | 180.0° |
| C06 | C05 | C04 | C03 | 174.6° | 180.0° |
| C06 | C05 | C13 | C14 | 7.2° | 0.0° |
| C06 | C05 | C13 | N1 | 175.7° | 180.0° |
| C05 | C06 | C07 | C08 | 178.6° | 180.0° |
| C06 | C05 | C04 | H4 | 5.4° | 0.0° |
| C05 | C06 | C07 | H5 | 1.4° | 0.0° |
| C07 | C06 | C05 | C04 | 91.1° | 104.3° |
| C07 | C06 | C05 | C13 | 78.8° | 75.7° |
| C06 | C07 | C08 | C09 | 5.6° | 0.0° |
| C06 | C07 | C08 | H5 | 180.0° | 180.0° |
| C06 | C07 | C08 | H6 | 174.4° | 179.9° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C04 | C05 | C13 | C14 | 178.6° | 180.0° |
| C04 | C05 | C13 | N1 | 4.3° | 0.0° |
| C05 | C04 | C03 | N1 | 0.4° | 0.1° |
| C05 | C04 | C03 | C02 | 179.8° | 179.7° |
| C13 | C05 | C04 | C03 | 2.9° | 0.0° |
| C05 | C13 | C14 | N1 | 176.8° | 180.0° |
| C05 | C13 | C14 | C15 | 178.7° | 180.0° |
| C05 | C13 | N1 | C03 | 4.2° | 0.0° |
| C05 | C13 | N1 | C1 | 179.2° | 180.0° |
| C13 | C05 | C04 | H4 | 177.1° | 180.0° |
| C05 | C13 | C14 | H12 | 1.2° | 0.1° |
| C04 | C03 | N1 | C13 | 2.3° | 0.1° |
| C04 | C03 | C02 | C01 | 3.7° | 0.3° |
| C04 | C03 | N1 | C02 | 179.8° | 179.8° |
| C04 | C03 | N1 | C1 | 176.6° | 180.0° |
| C04 | C03 | C02 | O01 | 175.6° | 179.7° |
| C09 | C08 | C07 | H6 | 180.0° | 180.0° |
| C09 | C08 | C07 | H5 | 174.5° | 180.0° |
| C08 | C09 | C10 | H8 | 176.8° | 180.0° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C14 | C13 | N1 | C03 | 178.3° | 180.0° |
| C14 | C13 | N1 | C1 | 3.3° | 0.0° |
| C13 | C14 | C15 | O1 | 179.3° | 180.0° |
| C13 | C14 | C15 | C22 | 0.2° | 0.0° |
| N1 | C13 | C14 | C15 | 1.9° | 0.0° |
| C13 | N1 | C03 | C1 | 174.3° | 179.9° |
| C13 | N1 | C03 | C02 | 177.5° | 179.7° |
| C13 | N1 | C1 | C22 | 2.6° | 0.0° |
| N1 | C13 | C14 | H12 | 178.1° | 179.9° |
| C13 | N1 | C1 | H19 | 177.4° | 180.0° |
| C01 | C02 | C03 | N1 | 176.6° | 180.0° |
| C01 | C02 | C03 | O01 | 179.3° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 119.9° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C14 | C15 | O1 | C22 | 179.5° | 180.0° |
| C14 | C15 | O1 | C16 | 16.4° | 112.8° |
| C14 | C15 | C22 | C1 | 1.0° | 0.0° |
| C14 | C15 | C22 | H18 | 179.0° | 179.9° |
| N1 | C03 | C02 | O01 | 4.1° | 0.1° |
| C03 | N1 | C1 | C22 | 176.3° | 179.9° |
| N1 | C03 | C04 | H4 | 179.6° | 180.0° |
| C03 | N1 | C1 | H19 | 3.7° | 0.1° |
| C02 | C03 | N1 | C1 | 3.2° | 0.2° |
| C03 | C02 | C01 | H1 | 179.3° | 180.0° |
| C03 | C02 | C01 | H2 | 59.3° | 60.0° |
| C03 | C02 | C01 | H3 | 60.7° | 60.0° |
| C02 | C03 | C04 | H4 | 0.2° | 0.2° |
| N1 | C1 | C22 | C15 | 0.4° | 0.0° |
| N1 | C1 | C22 | H19 | 180.0° | 180.0° |
| N1 | C1 | C22 | H18 | 179.6° | 179.9° |
| O01 | C02 | C01 | H1 | 0.0° | 0.1° |
| O01 | C02 | C01 | H2 | 120.0° | 120.0° |
| O01 | C02 | C01 | H3 | 120.0° | 120.0° |
| O1 | C15 | C22 | C1 | 178.6° | 180.0° |
| C15 | O1 | C16 | C21 | 69.1° | 175.8° |
| O1 | C15 | C14 | H12 | 0.7° | 0.0° |
| O1 | C15 | C22 | H18 | 1.4° | 0.1° |
| C22 | C15 | O1 | C16 | 164.0° | 67.2° |
| C15 | C22 | C1 | H18 | 180.0° | 179.9° |
| C22 | C15 | C14 | H12 | 179.8° | 180.0° |
| C15 | C22 | C1 | H19 | 179.5° | 180.0° |
| O1 | C16 | C21 | C20 | 178.1° | 179.7° |
| O1 | C16 | C17 | H13 | 1.1° | 0.0° |
| O1 | C16 | C21 | H17 | 1.9° | 0.0° |
| C16 | C21 | C20 | C19 | 0.9° | 0.7° |
| C16 | C21 | C20 | H17 | 180.0° | 179.7° |
| C21 | C16 | C17 | H13 | 179.1° | 179.7° |
| C16 | C21 | C20 | H16 | 179.2° | 179.7° |
| C19 | C20 | C21 | H16 | 180.0° | 179.7° |
| C20 | C19 | C18 | H14 | 179.7° | 179.9° |
| C19 | C20 | C21 | H17 | 179.1° | 179.7° |
| C07 | C08 | C09 | H7 | 175.5° | 180.0° |
| C21 | C20 | C19 | H15 | 179.0° | 179.7° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C07 | C08 | H6 | 5.5° | 0.1° |
| H6 | C08 | C09 | H7 | 4.5° | 0.1° |
| H7 | C09 | C10 | H8 | 3.2° | 0.0° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
| H13 | C17 | C18 | H14 | 0.6° | 0.0° |
| H14 | C18 | C19 | H15 | 0.3° | 0.0° |
| H15 | C19 | C20 | H16 | 1.0° | 0.0° |
| H16 | C20 | C21 | H17 | 0.8° | 0.0° |
| H18 | C22 | C1 | H19 | 0.5° | 0.1° |
