IR5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C12 | sing | 1.43Å | 1.41Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C06 | sing | 1.40Å | 1.42Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.46Å | |
| C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.42Å | Aromatic |
| C05 | C13 | doub | 1.41Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.36Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.44Å | |
| C03 | N1 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N1 | sing | 1.37Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.23Å | |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C1 | sing | 1.36Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.34Å | Aromatic |
| C1 | C22 | doub | 1.35Å | 1.36Å | Aromatic |
| C15 | C22 | sing | 1.41Å | 1.37Å | Aromatic |
| C15 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C16 | sing | 1.36Å | 1.39Å | |
| C16 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | 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 | |
| O02 | H11 | sing | 0.97Å | 0.95Å | |
| 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 | C12 | C11 | 112.1° | 109.5° |
| O02 | C12 | H9 | 108.8° | 109.5° |
| O02 | C12 | H10 | 108.8° | 109.5° |
| C12 | O02 | H11 | 109.5° | 114.0° |
| C12 | C11 | C10 | 119.1° | 120.0° |
| C12 | C11 | C06 | 122.4° | 120.1° |
| C11 | C12 | H9 | 108.8° | 109.5° |
| C11 | C12 | H10 | 108.8° | 109.5° |
| C11 | C10 | C09 | 120.8° | 120.1° |
| C10 | C11 | C06 | 118.4° | 119.9° |
| C11 | C10 | H8 | 119.6° | 119.9° |
| C10 | C09 | C08 | 120.4° | 120.3° |
| C10 | C09 | H7 | 119.8° | 119.9° |
| C09 | C10 | H8 | 119.6° | 119.9° |
| C11 | C06 | C05 | 121.7° | 120.1° |
| C11 | C06 | C07 | 120.2° | 119.7° |
| C09 | C08 | C07 | 120.5° | 120.1° |
| C09 | C08 | H6 | 119.7° | 119.9° |
| C08 | C09 | H7 | 119.8° | 119.8° |
| C05 | C06 | C07 | 118.2° | 120.1° |
| C06 | C05 | C04 | 125.0° | 126.3° |
| C06 | C05 | C13 | 128.7° | 126.3° |
| C06 | C07 | C08 | 119.7° | 119.9° |
| C06 | C07 | H5 | 120.2° | 120.1° |
| C04 | C05 | C13 | 106.2° | 107.4° |
| C05 | C04 | C03 | 108.5° | 107.6° |
| C05 | C04 | H4 | 125.7° | 126.2° |
| C05 | C13 | N1 | 109.4° | 108.2° |
| C05 | C13 | C14 | 132.9° | 131.8° |
| C04 | C03 | C02 | 127.6° | 125.8° |
| C04 | C03 | N1 | 109.4° | 108.5° |
| C03 | C04 | H4 | 125.8° | 126.2° |
| C01 | C02 | C03 | 117.7° | 120.0° |
| C01 | C02 | O01 | 121.8° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| C18 | C17 | C16 | 118.8° | 119.9° |
| C17 | C18 | C19 | 120.6° | 120.1° |
| C18 | C17 | H13 | 120.6° | 120.0° |
| C17 | C18 | H14 | 119.7° | 119.9° |
| C17 | C16 | O1 | 119.2° | 120.1° |
| C17 | C16 | C21 | 121.3° | 119.9° |
| C16 | C17 | H13 | 120.6° | 120.1° |
| C02 | C03 | N1 | 122.9° | 125.8° |
| C03 | C02 | O01 | 120.3° | 120.0° |
| C03 | N1 | C13 | 106.4° | 108.3° |
| C03 | N1 | C1 | 132.5° | 131.2° |
| N1 | C13 | C14 | 117.7° | 120.1° |
| C13 | N1 | C1 | 121.1° | 120.4° |
| C13 | C14 | C15 | 118.6° | 119.2° |
| C13 | C14 | H12 | 120.7° | 120.4° |
| C08 | C07 | H5 | 120.1° | 120.0° |
| C07 | C08 | H6 | 119.8° | 120.0° |
| C18 | C19 | C20 | 120.2° | 120.1° |
| C19 | C18 | H14 | 119.7° | 120.0° |
| C18 | C19 | H15 | 119.9° | 120.0° |
| N1 | C1 | C22 | 120.1° | 121.0° |
| N1 | C1 | H19 | 120.0° | 119.5° |
| C14 | C15 | C22 | 123.2° | 119.2° |
| C14 | C15 | O1 | 122.5° | 120.4° |
| C15 | C14 | H12 | 120.7° | 120.4° |
| C1 | C22 | C15 | 119.2° | 120.1° |
| C1 | C22 | H18 | 120.4° | 119.9° |
| C22 | C1 | H19 | 119.9° | 119.5° |
| C22 | C15 | O1 | 114.2° | 120.4° |
| C15 | C22 | H18 | 120.4° | 119.9° |
| C15 | O1 | C16 | 120.8° | 118.0° |
| O1 | C16 | C21 | 119.4° | 120.0° |
| C16 | C21 | C20 | 118.8° | 119.9° |
| C16 | C21 | H17 | 120.5° | 120.0° |
| C19 | C20 | C21 | 120.2° | 120.1° |
| C20 | C19 | H15 | 119.9° | 119.9° |
| C19 | C20 | H16 | 119.9° | 120.0° |
| C21 | C20 | H16 | 119.9° | 120.0° |
| C20 | C21 | H17 | 120.6° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C12 | C11 | H9 | 120.4° | 120.0° |
| O02 | C12 | C11 | H10 | 120.4° | 120.0° |
| O02 | C12 | C11 | C10 | 61.2° | 0.0° |
| O02 | C12 | C11 | C06 | 117.6° | 179.4° |
| O02 | C12 | H9 | H10 | 118.8° | 120.0° |
| C12 | C11 | C10 | C06 | 178.9° | 179.4° |
| C12 | C11 | C10 | C09 | 179.5° | 180.0° |
| C12 | C11 | C06 | C05 | 0.9° | 0.3° |
| C12 | C11 | C06 | C07 | 179.6° | 180.0° |
| C12 | C11 | C10 | H8 | 0.5° | 0.5° |
| C11 | C12 | H9 | H10 | 118.8° | 120.0° |
| C11 | C12 | O02 | H11 | 180.0° | 180.0° |
| C11 | C10 | C09 | H8 | 180.0° | 179.5° |
| C11 | C10 | C09 | C08 | 1.5° | 0.3° |
| C10 | C11 | C06 | C05 | 179.7° | 179.7° |
| C10 | C11 | C06 | C07 | 0.8° | 0.6° |
| C11 | C10 | C09 | H7 | 178.5° | 179.7° |
| C10 | C11 | C12 | H9 | 178.4° | 120.0° |
| C10 | C11 | C12 | H10 | 59.2° | 120.0° |
| C09 | C10 | C11 | C06 | 1.6° | 0.6° |
| C10 | C09 | C08 | H7 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.6° | 0.0° |
| C10 | C09 | C08 | H6 | 179.4° | 180.0° |
| C11 | C06 | C05 | C07 | 179.6° | 179.7° |
| C11 | C06 | C05 | C04 | 120.4° | 115.3° |
| C11 | C06 | C05 | C13 | 65.3° | 64.8° |
| C11 | C06 | C07 | C08 | 0.1° | 0.3° |
| C11 | C06 | C07 | H5 | 179.9° | 179.7° |
| C06 | C11 | C10 | H8 | 178.4° | 180.0° |
| C06 | C11 | C12 | H9 | 2.8° | 60.6° |
| C06 | C11 | C12 | H10 | 122.0° | 59.4° |
| C09 | C08 | C07 | C06 | 0.3° | 0.0° |
| C09 | C08 | C07 | H6 | 180.0° | 180.0° |
| C09 | C08 | C07 | H5 | 179.8° | 180.0° |
| C08 | C09 | C10 | H8 | 178.5° | 179.7° |
| C06 | C05 | C04 | C13 | 175.4° | 179.9° |
| C06 | C05 | C04 | C03 | 178.7° | 180.0° |
| C06 | C05 | C13 | N1 | 178.2° | 179.8° |
| C06 | C05 | C13 | C14 | 3.9° | 0.1° |
| C05 | C06 | C07 | C08 | 179.4° | 180.0° |
| C06 | C05 | C04 | H4 | 1.3° | 0.0° |
| C05 | C06 | C07 | H5 | 0.6° | 0.0° |
| C07 | C06 | C05 | C04 | 60.1° | 65.0° |
| C07 | C06 | C05 | C13 | 114.3° | 115.0° |
| C06 | C07 | C08 | H5 | 180.0° | 180.0° |
| C06 | C07 | C08 | H6 | 179.7° | 180.0° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 178.7° | 180.0° |
| C05 | C04 | C03 | N1 | 2.3° | 0.2° |
| C04 | C05 | C13 | N1 | 3.0° | 0.2° |
| C04 | C05 | C13 | C14 | 179.1° | 180.0° |
| C13 | C05 | C04 | C03 | 3.3° | 0.0° |
| C05 | C13 | N1 | C03 | 1.7° | 0.3° |
| C05 | C13 | N1 | C14 | 178.3° | 179.8° |
| C05 | C13 | N1 | C1 | 179.3° | 179.7° |
| C05 | C13 | C14 | C15 | 179.6° | 180.0° |
| C13 | C05 | C04 | H4 | 176.8° | 180.0° |
| C05 | C13 | C14 | H12 | 0.4° | 0.0° |
| C04 | C03 | C02 | C01 | 0.6° | 0.4° |
| C04 | C03 | C02 | N1 | 178.9° | 179.7° |
| C04 | C03 | N1 | C13 | 0.4° | 0.4° |
| C04 | C03 | C02 | O01 | 176.7° | 179.7° |
| C04 | C03 | N1 | C1 | 178.4° | 179.6° |
| C01 | C02 | C03 | O01 | 176.1° | 180.0° |
| C01 | C02 | C03 | N1 | 179.5° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C18 | C17 | C16 | H13 | 180.0° | 179.9° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | O1 | 178.8° | 180.0° |
| C18 | C17 | C16 | C21 | 1.7° | 0.2° |
| C17 | C18 | C19 | C20 | 0.5° | 0.1° |
| C17 | C18 | C19 | H15 | 179.5° | 179.9° |
| C16 | C17 | C18 | C19 | 1.5° | 0.0° |
| C17 | C16 | O1 | C15 | 102.8° | 5.4° |
| C17 | C16 | O1 | C21 | 177.2° | 179.8° |
| C17 | C16 | C21 | C20 | 0.0° | 0.5° |
| C16 | C17 | C18 | H14 | 178.5° | 180.0° |
| C17 | C16 | C21 | H17 | 180.0° | 179.7° |
| C02 | C03 | N1 | C13 | 179.5° | 179.9° |
| C02 | C03 | N1 | C1 | 0.6° | 0.7° |
| C03 | C02 | C01 | H1 | 176.0° | 90.0° |
| C03 | C02 | C01 | H2 | 64.0° | 30.0° |
| C03 | C02 | C01 | H3 | 56.0° | 150.0° |
| C02 | C03 | C04 | H4 | 1.3° | 0.1° |
| C03 | N1 | C13 | C1 | 179.0° | 179.3° |
| C03 | N1 | C13 | C14 | 180.0° | 179.8° |
| N1 | C03 | C02 | O01 | 4.4° | 0.0° |
| C03 | N1 | C1 | C22 | 178.6° | 179.7° |
| N1 | C03 | C04 | H4 | 177.7° | 179.8° |
| C03 | N1 | C1 | H19 | 1.4° | 0.5° |
| N1 | C13 | C14 | C15 | 2.6° | 0.2° |
| C13 | N1 | C1 | C22 | 0.1° | 0.5° |
| N1 | C13 | C14 | H12 | 177.4° | 179.8° |
| C13 | N1 | C1 | H19 | 179.9° | 179.7° |
| C14 | C13 | N1 | C1 | 1.0° | 0.5° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | C22 | 3.1° | 0.0° |
| C13 | C14 | C15 | O1 | 179.7° | 180.0° |
| O01 | C02 | C01 | H1 | 0.0° | 90.0° |
| O01 | C02 | C01 | H2 | 120.0° | 150.0° |
| O01 | C02 | C01 | H3 | 120.0° | 30.0° |
| C07 | C08 | C09 | H7 | 179.4° | 180.0° |
| C18 | C19 | C20 | H15 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 2.3° | 0.4° |
| C19 | C18 | C17 | H13 | 178.5° | 180.0° |
| C18 | C19 | C20 | H16 | 177.7° | 180.0° |
| N1 | C1 | C22 | H19 | 180.0° | 179.8° |
| N1 | C1 | C22 | C15 | 0.3° | 0.3° |
| N1 | C1 | C22 | H18 | 179.7° | 179.7° |
| C14 | C15 | C22 | C1 | 2.0° | 0.0° |
| C14 | C15 | C22 | O1 | 176.8° | 180.0° |
| C14 | C15 | O1 | C16 | 19.4° | 113.5° |
| C14 | C15 | C22 | H18 | 178.0° | 180.0° |
| C1 | C22 | C15 | H18 | 180.0° | 180.0° |
| C1 | C22 | C15 | O1 | 178.8° | 180.0° |
| C22 | C15 | O1 | C16 | 163.7° | 66.5° |
| C22 | C15 | C14 | H12 | 176.9° | 180.0° |
| C15 | C22 | C1 | H19 | 179.8° | 179.9° |
| C15 | O1 | C16 | C21 | 80.1° | 174.5° |
| O1 | C15 | C14 | H12 | 0.3° | 0.0° |
| O1 | C15 | C22 | H18 | 1.2° | 0.0° |
| O1 | C16 | C21 | C20 | 177.1° | 179.7° |
| O1 | C16 | C17 | H13 | 1.2° | 0.1° |
| O1 | C16 | C21 | H17 | 2.9° | 0.1° |
| C16 | C21 | C20 | C19 | 2.0° | 0.6° |
| C16 | C21 | C20 | H17 | 180.0° | 179.8° |
| C21 | C16 | C17 | H13 | 178.3° | 179.7° |
| C16 | C21 | C20 | H16 | 178.0° | 179.8° |
| C19 | C20 | C21 | H16 | 180.0° | 179.6° |
| C20 | C19 | C18 | H14 | 179.5° | 179.9° |
| C19 | C20 | C21 | H17 | 178.0° | 179.6° |
| C21 | C20 | C19 | H15 | 177.7° | 179.7° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C07 | C08 | H6 | 0.2° | 0.0° |
| H6 | C08 | C09 | H7 | 0.6° | 0.0° |
| H7 | C09 | C10 | H8 | 1.6° | 0.2° |
| H9 | C12 | O02 | H11 | 59.6° | 60.0° |
| H10 | C12 | O02 | H11 | 59.6° | 60.0° |
| H13 | C17 | C18 | H14 | 1.5° | 0.0° |
| H14 | C18 | C19 | H15 | 0.5° | 0.0° |
| H15 | C19 | C20 | H16 | 2.3° | 0.1° |
| H16 | C20 | C21 | H17 | 2.0° | 0.0° |
| H18 | C22 | C1 | H19 | 0.3° | 0.0° |
