25I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F04 | C16 | sing | 1.35Å | 1.34Å | |
| F03 | C15 | sing | 1.40Å | 1.33Å | |
| F02 | C15 | sing | 1.40Å | 1.33Å | |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C08 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.48Å | |
| C15 | F01 | sing | 1.40Å | 1.32Å | |
| N03 | C14 | sing | 1.33Å | 1.34Å | Aromatic |
| N03 | C13 | doub | 1.30Å | 1.31Å | Aromatic |
| C14 | N04 | doub | 1.31Å | 1.30Å | Aromatic |
| C11 | N01 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C13 | C10 | sing | 1.51Å | 1.49Å | |
| C13 | N02 | sing | 1.35Å | 1.33Å | Aromatic |
| C10 | N01 | sing | 1.47Å | 1.46Å | |
| N01 | C09 | sing | 1.35Å | 1.35Å | |
| N04 | N02 | sing | 1.40Å | 1.33Å | Aromatic |
| C18 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.48Å | 1.49Å | |
| C09 | O02 | doub | 1.22Å | 1.21Å | |
| N02 | C12 | sing | 1.46Å | 1.45Å | |
| C08 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | doub | 1.37Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.49Å | |
| C03 | C04 | sing | 1.46Å | 1.44Å | |
| C03 | C02 | doub | 1.41Å | 1.40Å | Aromatic |
| C04 | N05 | doub | 1.30Å | 1.28Å | |
| C22 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.47Å | 1.46Å | |
| N05 | N06 | sing | 1.40Å | 1.34Å | |
| C01 | N06 | sing | 1.35Å | 1.35Å | |
| C01 | O01 | doub | 1.22Å | 1.22Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| N06 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F04 | C16 | C17 | 118.7° | 120.1° |
| F04 | C16 | C08 | 119.0° | 120.1° |
| F03 | C15 | F02 | 106.7° | 109.5° |
| F03 | C15 | C14 | 110.9° | 109.5° |
| F03 | C15 | F01 | 107.0° | 109.5° |
| F02 | C15 | C14 | 112.9° | 109.5° |
| F02 | C15 | F01 | 108.0° | 109.4° |
| C16 | C17 | C18 | 118.2° | 120.1° |
| C17 | C16 | C08 | 122.3° | 119.8° |
| C16 | C17 | H3 | 120.9° | 120.0° |
| C17 | C18 | C06 | 121.2° | 120.4° |
| C18 | C17 | H3 | 120.9° | 120.0° |
| C17 | C18 | H14 | 119.4° | 119.8° |
| C16 | C08 | C09 | 120.1° | 120.2° |
| C16 | C08 | C07 | 118.6° | 119.7° |
| C14 | C15 | F01 | 111.1° | 109.5° |
| C15 | C14 | N03 | 122.9° | 125.5° |
| C15 | C14 | N04 | 119.7° | 125.5° |
| C14 | N03 | C13 | 101.0° | 109.7° |
| N03 | C14 | N04 | 117.4° | 109.0° |
| N03 | C13 | C10 | 129.0° | 128.1° |
| N03 | C13 | N02 | 109.8° | 108.1° |
| C14 | N04 | N02 | 100.6° | 106.6° |
| N01 | C11 | C12 | 111.6° | 109.1° |
| C11 | N01 | C10 | 118.0° | 118.0° |
| C11 | N01 | C09 | 122.3° | 120.9° |
| N01 | C11 | H10 | 108.9° | 109.6° |
| N01 | C11 | H11 | 108.9° | 109.5° |
| C11 | C12 | N02 | 102.9° | 109.2° |
| C12 | C11 | H10 | 109.0° | 109.5° |
| C12 | C11 | H11 | 108.9° | 109.5° |
| C11 | C12 | H12 | 111.1° | 109.5° |
| C11 | C12 | H13 | 111.1° | 109.5° |
| C10 | C13 | N02 | 121.2° | 123.8° |
| C13 | C10 | N01 | 111.5° | 107.0° |
| C13 | C10 | H1 | 109.0° | 110.0° |
| C13 | C10 | H2 | 109.0° | 110.0° |
| C13 | N02 | N04 | 111.3° | 106.5° |
| C13 | N02 | C12 | 125.4° | 125.4° |
| C10 | N01 | C09 | 119.7° | 121.0° |
| N01 | C10 | H1 | 109.0° | 110.0° |
| N01 | C10 | H2 | 109.0° | 109.9° |
| N01 | C09 | C08 | 115.7° | 120.0° |
| N01 | C09 | O02 | 123.5° | 120.0° |
| N04 | N02 | C12 | 123.3° | 128.1° |
| C18 | C06 | C07 | 119.1° | 120.2° |
| C18 | C06 | C05 | 120.4° | 119.9° |
| C06 | C18 | H14 | 119.4° | 119.8° |
| C08 | C09 | O02 | 120.9° | 120.0° |
| C09 | C08 | C07 | 121.3° | 120.2° |
| N02 | C12 | H12 | 111.1° | 109.5° |
| N02 | C12 | H13 | 111.1° | 109.6° |
| C08 | C07 | C06 | 120.5° | 119.9° |
| C08 | C07 | H9 | 119.8° | 120.0° |
| C07 | C06 | C05 | 120.4° | 119.9° |
| C06 | C07 | H9 | 119.7° | 120.1° |
| C06 | C05 | C04 | 113.7° | 109.5° |
| C06 | C05 | H7 | 108.4° | 109.5° |
| C06 | C05 | H8 | 108.4° | 109.5° |
| C19 | C20 | C21 | 120.9° | 120.9° |
| C20 | C19 | C03 | 119.4° | 119.7° |
| C19 | C20 | H4 | 119.5° | 119.6° |
| C20 | C19 | H15 | 120.3° | 120.1° |
| C20 | C21 | C22 | 120.3° | 120.7° |
| C21 | C20 | H4 | 119.6° | 119.5° |
| C20 | C21 | H5 | 119.9° | 119.7° |
| C19 | C03 | C04 | 122.5° | 121.9° |
| C19 | C03 | C02 | 119.3° | 119.6° |
| C03 | C19 | H15 | 120.3° | 120.2° |
| C21 | C22 | C02 | 119.3° | 119.4° |
| C22 | C21 | H5 | 119.8° | 119.7° |
| C21 | C22 | H6 | 120.4° | 120.3° |
| C05 | C04 | C03 | 120.6° | 120.0° |
| C05 | C04 | N05 | 116.9° | 120.0° |
| C04 | C05 | H7 | 108.4° | 109.5° |
| C04 | C05 | H8 | 108.4° | 109.4° |
| C04 | C03 | C02 | 118.1° | 118.5° |
| C03 | C04 | N05 | 122.5° | 120.1° |
| C03 | C02 | C22 | 120.8° | 119.8° |
| C03 | C02 | C01 | 119.0° | 118.3° |
| C04 | N05 | N06 | 117.9° | 122.7° |
| C22 | C02 | C01 | 120.2° | 122.0° |
| C02 | C22 | H6 | 120.4° | 120.3° |
| C02 | C01 | N06 | 114.2° | 118.7° |
| C02 | C01 | O01 | 125.5° | 120.6° |
| N05 | N06 | C01 | 128.3° | 121.7° |
| N05 | N06 | H16 | 115.9° | 119.2° |
| N06 | C01 | O01 | 120.4° | 120.6° |
| C01 | N06 | H16 | 115.9° | 119.1° |
| H1 | C10 | H2 | 109.5° | 109.9° |
| H7 | C05 | H8 | 109.5° | 109.4° |
| H10 | C11 | H11 | 109.4° | 109.6° |
| H12 | C12 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F04 | C16 | C17 | C08 | 179.3° | 180.0° |
| F04 | C16 | C17 | C18 | 179.7° | 180.0° |
| F04 | C16 | C08 | C09 | 0.2° | 0.0° |
| F04 | C16 | C08 | C07 | 179.6° | 180.0° |
| F04 | C16 | C17 | H3 | 0.3° | 0.3° |
| F03 | C15 | F02 | C14 | 122.0° | 120.0° |
| F03 | C15 | F02 | F01 | 114.7° | 120.0° |
| F03 | C15 | C14 | F01 | 118.8° | 120.0° |
| F03 | C15 | C14 | N03 | 133.9° | 165.0° |
| F03 | C15 | C14 | N04 | 46.5° | 15.0° |
| F02 | C15 | C14 | F01 | 121.5° | 120.0° |
| F02 | C15 | C14 | N03 | 14.3° | 45.0° |
| F02 | C15 | C14 | N04 | 166.1° | 135.0° |
| C16 | C17 | C18 | H3 | 180.0° | 179.7° |
| C16 | C17 | C18 | C06 | 0.3° | 0.0° |
| C17 | C16 | C08 | C09 | 179.6° | 180.0° |
| C17 | C16 | C08 | C07 | 0.2° | 0.0° |
| C16 | C17 | C18 | H14 | 179.6° | 180.0° |
| C18 | C17 | C16 | C08 | 0.4° | 0.0° |
| C17 | C18 | C06 | H14 | 180.0° | 180.0° |
| C17 | C18 | C06 | C07 | 0.1° | 0.1° |
| C17 | C18 | C06 | C05 | 179.7° | 180.0° |
| C16 | C08 | C09 | N01 | 69.4° | 129.5° |
| C16 | C08 | C09 | C07 | 179.8° | 180.0° |
| C16 | C08 | C09 | O02 | 111.4° | 50.5° |
| C16 | C08 | C07 | C06 | 0.0° | 0.0° |
| C08 | C16 | C17 | H3 | 179.6° | 179.7° |
| C16 | C08 | C07 | H9 | 180.0° | 180.0° |
| C15 | C14 | N03 | N04 | 179.7° | 180.0° |
| C15 | C14 | N03 | C13 | 179.8° | 179.9° |
| C15 | C14 | N04 | N02 | 179.5° | 179.8° |
| F01 | C15 | C14 | N03 | 107.3° | 75.0° |
| F01 | C15 | C14 | N04 | 72.4° | 105.0° |
| C14 | N03 | C13 | C10 | 179.8° | 179.6° |
| C14 | N03 | C13 | N02 | 0.3° | 0.3° |
| N03 | C14 | N04 | N02 | 0.2° | 0.2° |
| C13 | N03 | C14 | N04 | 0.1° | 0.1° |
| N03 | C13 | C10 | N02 | 179.9° | 180.0° |
| N03 | C13 | C10 | N01 | 163.6° | 169.2° |
| N03 | C13 | N02 | N04 | 0.5° | 0.4° |
| N03 | C13 | N02 | C12 | 179.7° | 179.4° |
| N03 | C13 | C10 | H1 | 76.1° | 71.4° |
| N03 | C13 | C10 | H2 | 43.3° | 49.9° |
| C14 | N04 | N02 | C13 | 0.4° | 0.4° |
| C14 | N04 | N02 | C12 | 179.6° | 179.5° |
| N01 | C11 | C12 | H10 | 120.3° | 120.0° |
| N01 | C11 | C12 | H11 | 120.3° | 119.9° |
| C11 | N01 | C10 | C13 | 9.5° | 43.1° |
| C11 | N01 | C10 | C09 | 179.3° | 180.0° |
| C11 | N01 | C09 | C08 | 0.8° | 175.7° |
| C11 | N01 | C09 | O02 | 180.0° | 4.3° |
| N01 | C11 | C12 | N02 | 59.7° | 45.4° |
| C11 | N01 | C10 | H1 | 129.7° | 76.3° |
| C11 | N01 | C10 | H2 | 110.9° | 162.5° |
| N01 | C11 | H10 | H11 | 119.0° | 120.2° |
| N01 | C11 | C12 | H12 | 59.2° | 165.4° |
| N01 | C11 | C12 | H13 | 178.7° | 74.5° |
| C11 | C12 | N02 | C13 | 37.4° | 18.4° |
| C12 | C11 | N01 | C10 | 50.0° | 63.3° |
| C12 | C11 | N01 | C09 | 130.8° | 116.7° |
| C11 | C12 | N02 | N04 | 141.7° | 161.8° |
| C11 | C12 | N02 | H12 | 119.0° | 119.9° |
| C11 | C12 | N02 | H13 | 119.0° | 119.9° |
| C12 | C11 | H10 | H11 | 119.0° | 120.1° |
| C11 | C12 | H12 | H13 | 123.1° | 120.1° |
| C13 | C10 | N01 | H1 | 120.3° | 119.4° |
| C13 | C10 | N01 | H2 | 120.3° | 119.4° |
| C13 | C10 | N01 | C09 | 171.2° | 136.9° |
| C10 | C13 | N02 | N04 | 179.6° | 179.5° |
| C10 | C13 | N02 | C12 | 0.4° | 0.6° |
| C13 | C10 | H1 | H2 | 119.1° | 121.2° |
| N02 | C13 | C10 | N01 | 16.6° | 10.8° |
| C13 | N02 | N04 | C12 | 179.3° | 179.8° |
| N02 | C13 | C10 | H1 | 103.7° | 108.6° |
| N02 | C13 | C10 | H2 | 136.9° | 130.2° |
| C13 | N02 | C12 | H12 | 81.5° | 138.3° |
| C13 | N02 | C12 | H13 | 156.4° | 101.6° |
| C10 | N01 | C09 | C08 | 179.9° | 4.2° |
| C10 | N01 | C09 | O02 | 0.7° | 175.7° |
| N01 | C10 | H1 | H2 | 119.1° | 121.1° |
| C10 | N01 | C11 | H10 | 170.3° | 176.8° |
| C10 | N01 | C11 | H11 | 70.4° | 56.6° |
| N01 | C09 | C08 | O02 | 179.2° | 180.0° |
| N01 | C09 | C08 | C07 | 110.4° | 50.5° |
| C09 | N01 | C10 | H1 | 50.9° | 103.7° |
| C09 | N01 | C10 | H2 | 68.5° | 17.5° |
| C09 | N01 | C11 | H10 | 10.4° | 3.3° |
| C09 | N01 | C11 | H11 | 108.9° | 123.5° |
| N04 | N02 | C12 | H12 | 99.3° | 41.9° |
| N04 | N02 | C12 | H13 | 22.8° | 78.2° |
| C18 | C06 | C07 | C08 | 0.1° | 0.0° |
| C18 | C06 | C07 | C05 | 179.9° | 180.0° |
| C18 | C06 | C05 | C04 | 133.8° | 90.0° |
| C06 | C18 | C17 | H3 | 179.7° | 179.8° |
| C18 | C06 | C05 | H7 | 13.2° | 150.0° |
| C18 | C06 | C05 | H8 | 105.6° | 30.0° |
| C18 | C06 | C07 | H9 | 179.9° | 179.9° |
| C09 | C08 | C07 | C06 | 179.8° | 180.0° |
| C09 | C08 | C07 | H9 | 0.2° | 0.0° |
| O02 | C09 | C08 | C07 | 68.8° | 129.5° |
| N02 | C12 | C11 | H10 | 180.0° | 165.4° |
| N02 | C12 | C11 | H11 | 60.6° | 74.4° |
| N02 | C12 | H12 | H13 | 123.0° | 120.2° |
| C08 | C07 | C06 | H9 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 179.9° | 180.0° |
| C07 | C06 | C05 | C04 | 46.3° | 90.0° |
| C07 | C06 | C05 | H7 | 166.9° | 30.0° |
| C07 | C06 | C05 | H8 | 74.3° | 150.0° |
| C07 | C06 | C18 | H14 | 179.9° | 180.0° |
| C06 | C05 | C04 | H7 | 120.6° | 120.1° |
| C06 | C05 | C04 | H8 | 120.6° | 120.0° |
| C06 | C05 | C04 | C03 | 81.6° | 180.0° |
| C06 | C05 | C04 | N05 | 98.6° | 0.0° |
| C06 | C05 | H7 | H8 | 118.1° | 120.0° |
| C05 | C06 | C07 | H9 | 0.1° | 0.0° |
| C05 | C06 | C18 | H14 | 0.3° | 0.0° |
| C19 | C20 | C21 | H4 | 180.0° | 179.8° |
| C20 | C19 | C03 | H15 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.2° | 0.1° |
| C20 | C19 | C03 | C04 | 179.9° | 180.0° |
| C20 | C19 | C03 | C02 | 0.2° | 0.0° |
| C19 | C20 | C21 | H5 | 179.8° | 180.0° |
| C21 | C20 | C19 | C03 | 0.2° | 0.0° |
| C20 | C21 | C22 | H5 | 180.0° | 179.9° |
| C20 | C21 | C22 | C02 | 0.2° | 0.1° |
| C20 | C21 | C22 | H6 | 179.8° | 180.0° |
| C21 | C20 | C19 | H15 | 179.8° | 180.0° |
| C19 | C03 | C04 | C05 | 0.1° | 0.0° |
| C19 | C03 | C04 | C02 | 179.9° | 180.0° |
| C19 | C03 | C04 | N05 | 179.9° | 180.0° |
| C19 | C03 | C02 | C22 | 0.2° | 0.0° |
| C19 | C03 | C02 | C01 | 179.9° | 180.0° |
| C03 | C19 | C20 | H4 | 179.8° | 179.7° |
| C21 | C22 | C02 | C03 | 0.2° | 0.0° |
| C21 | C22 | C02 | H6 | 180.0° | 179.9° |
| C21 | C22 | C02 | C01 | 179.9° | 180.0° |
| C22 | C21 | C20 | H4 | 179.8° | 179.7° |
| C05 | C04 | C03 | N05 | 179.8° | 180.0° |
| C05 | C04 | C03 | C02 | 179.8° | 180.0° |
| C05 | C04 | N05 | N06 | 179.7° | 180.0° |
| C04 | C05 | H7 | H8 | 118.1° | 119.9° |
| C04 | C03 | C02 | C22 | 179.9° | 180.0° |
| C04 | C03 | C02 | C01 | 0.0° | 0.0° |
| C03 | C04 | N05 | N06 | 0.1° | 0.1° |
| C03 | C04 | C05 | H7 | 39.0° | 59.9° |
| C03 | C04 | C05 | H8 | 157.8° | 60.0° |
| C04 | C03 | C19 | H15 | 0.1° | 0.1° |
| C02 | C03 | C04 | N05 | 0.0° | 0.0° |
| C03 | C02 | C22 | C01 | 180.0° | 180.0° |
| C03 | C02 | C01 | N06 | 0.0° | 0.0° |
| C03 | C02 | C01 | O01 | 179.9° | 180.0° |
| C03 | C02 | C22 | H6 | 179.8° | 179.9° |
| C02 | C03 | C19 | H15 | 179.8° | 179.9° |
| C04 | N05 | N06 | C01 | 0.1° | 0.1° |
| N05 | C04 | C05 | H7 | 140.8° | 120.0° |
| N05 | C04 | C05 | H8 | 22.0° | 120.0° |
| C04 | N05 | N06 | H16 | 179.9° | 179.9° |
| C22 | C02 | C01 | N06 | 180.0° | 180.0° |
| C22 | C02 | C01 | O01 | 0.1° | 0.0° |
| C02 | C22 | C21 | H5 | 179.8° | 180.0° |
| C02 | C01 | N06 | N05 | 0.1° | 0.1° |
| C02 | C01 | N06 | O01 | 179.9° | 179.9° |
| C01 | C02 | C22 | H6 | 0.1° | 0.1° |
| C02 | C01 | N06 | H16 | 179.9° | 180.0° |
| N05 | N06 | C01 | H16 | 180.0° | 180.0° |
| N05 | N06 | C01 | O01 | 179.8° | 180.0° |
| O01 | C01 | N06 | H16 | 0.2° | 0.0° |
| H3 | C17 | C18 | H14 | 0.4° | 0.3° |
| H4 | C20 | C21 | H5 | 0.2° | 0.2° |
| H4 | C20 | C19 | H15 | 0.2° | 0.2° |
| H5 | C21 | C22 | H6 | 0.2° | 0.1° |
| H10 | C11 | C12 | H12 | 61.1° | 74.6° |
| H10 | C11 | C12 | H13 | 61.0° | 45.5° |
| H11 | C11 | C12 | H12 | 179.6° | 45.5° |
| H11 | C11 | C12 | H13 | 58.3° | 165.6° |
