IR7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | C25 | doub | 1.21Å | 1.26Å | |
| C25 | C24 | sing | 1.51Å | 1.52Å | |
| C25 | O26 | sing | 1.34Å | 1.27Å | |
| C24 | O23 | sing | 1.43Å | 1.40Å | |
| C19 | C18 | doub | 1.37Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| O23 | C20 | sing | 1.36Å | 1.41Å | |
| C18 | C16 | sing | 1.40Å | 1.43Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.42Å | Aromatic |
| O13 | C07 | doub | 1.21Å | 1.20Å | |
| C16 | C22 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.47Å | 1.55Å | |
| C21 | C22 | sing | 1.37Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | N08 | sing | 1.47Å | 1.44Å | |
| C07 | N08 | sing | 1.34Å | 1.43Å | |
| C07 | C04 | sing | 1.50Å | 1.53Å | |
| C15 | O17 | doub | 1.21Å | 1.23Å | |
| N08 | C10 | sing | 1.46Å | 1.43Å | |
| C04 | N01 | sing | 1.47Å | 1.42Å | |
| C06 | C09 | sing | 1.53Å | 1.51Å | |
| C06 | C05 | sing | 1.53Å | 1.49Å | |
| N01 | C05 | sing | 1.47Å | 1.44Å | |
| N01 | C12 | sing | 1.47Å | 1.41Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C09 | N11 | sing | 1.47Å | 1.44Å | |
| C05 | C03 | sing | 1.53Å | 1.52Å | |
| N11 | C02 | sing | 1.47Å | 1.45Å | |
| C03 | C02 | sing | 1.53Å | 1.51Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| O26 | H5 | sing | 0.97Å | 0.95Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C02 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| C03 | H15 | sing | 1.09Å | 1.10Å | |
| C04 | H16 | sing | 1.09Å | 1.10Å | |
| C04 | H17 | sing | 1.09Å | 1.10Å | |
| C05 | H18 | sing | 1.09Å | 1.10Å | |
| C06 | H19 | sing | 1.09Å | 1.10Å | |
| C06 | H20 | sing | 1.09Å | 1.10Å | |
| C09 | H21 | sing | 1.09Å | 1.10Å | |
| C09 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| N11 | H26 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | C25 | C24 | 114.5° | 120.0° |
| O27 | C25 | O26 | 133.4° | 120.0° |
| C24 | C25 | O26 | 112.1° | 120.0° |
| C25 | C24 | O23 | 105.8° | 109.5° |
| C25 | C24 | H6 | 110.4° | 109.5° |
| C25 | C24 | H7 | 110.4° | 109.5° |
| C25 | O26 | H5 | 109.5° | 117.0° |
| C24 | O23 | C20 | 115.7° | 117.0° |
| O23 | C24 | H6 | 110.4° | 109.5° |
| O23 | C24 | H7 | 110.4° | 109.5° |
| C18 | C19 | C20 | 119.3° | 120.1° |
| C19 | C18 | C16 | 120.1° | 119.9° |
| C18 | C19 | H10 | 120.3° | 119.9° |
| C19 | C18 | H11 | 120.0° | 120.1° |
| C19 | C20 | O23 | 120.9° | 119.9° |
| C19 | C20 | C21 | 120.7° | 120.2° |
| C20 | C19 | H10 | 120.4° | 119.9° |
| O23 | C20 | C21 | 118.4° | 119.9° |
| C18 | C16 | C22 | 120.2° | 119.7° |
| C18 | C16 | C15 | 119.5° | 120.1° |
| C16 | C18 | H11 | 120.0° | 120.0° |
| C20 | C21 | C22 | 120.0° | 120.1° |
| C20 | C21 | H9 | 120.0° | 120.0° |
| O13 | C07 | N08 | 118.7° | 118.6° |
| O13 | C07 | C04 | 118.6° | 118.7° |
| C22 | C16 | C15 | 120.3° | 120.1° |
| C16 | C22 | C21 | 119.8° | 119.9° |
| C16 | C22 | H8 | 120.1° | 120.1° |
| C16 | C15 | C14 | 118.7° | 120.0° |
| C16 | C15 | O17 | 120.6° | 120.0° |
| C21 | C22 | H8 | 120.1° | 120.0° |
| C22 | C21 | H9 | 120.0° | 119.9° |
| C15 | C14 | N08 | 110.0° | 109.5° |
| C14 | C15 | O17 | 120.7° | 120.0° |
| C15 | C14 | H23 | 109.3° | 109.5° |
| C15 | C14 | H24 | 109.3° | 109.5° |
| C14 | N08 | C07 | 119.9° | 118.5° |
| C14 | N08 | C10 | 119.1° | 118.6° |
| N08 | C14 | H23 | 109.3° | 109.5° |
| N08 | C14 | H24 | 109.3° | 109.5° |
| N08 | C07 | C04 | 122.7° | 122.8° |
| C07 | N08 | C10 | 121.0° | 122.9° |
| C07 | C04 | N01 | 103.2° | 110.0° |
| C07 | C04 | H16 | 111.1° | 109.4° |
| C07 | C04 | H17 | 111.0° | 109.3° |
| N08 | C10 | C12 | 108.3° | 110.1° |
| N08 | C10 | H1 | 109.8° | 109.4° |
| N08 | C10 | H2 | 109.7° | 109.3° |
| C04 | N01 | C05 | 108.4° | 111.0° |
| C04 | N01 | C12 | 110.4° | 110.2° |
| N01 | C04 | H16 | 111.0° | 109.4° |
| N01 | C04 | H17 | 111.0° | 109.4° |
| C09 | C06 | C05 | 109.8° | 109.3° |
| C06 | C09 | N11 | 112.0° | 109.5° |
| C09 | C06 | H19 | 109.4° | 109.5° |
| C09 | C06 | H20 | 109.4° | 109.5° |
| C06 | C09 | H21 | 108.9° | 109.5° |
| C06 | C09 | H22 | 108.8° | 109.4° |
| C06 | C05 | N01 | 110.5° | 109.6° |
| C06 | C05 | C03 | 109.2° | 109.2° |
| C06 | C05 | H18 | 108.8° | 109.5° |
| C05 | C06 | H19 | 109.4° | 109.5° |
| C05 | C06 | H20 | 109.4° | 109.5° |
| C05 | N01 | C12 | 106.8° | 111.0° |
| N01 | C05 | C03 | 110.5° | 109.5° |
| N01 | C05 | H18 | 109.4° | 109.5° |
| N01 | C12 | C10 | 109.7° | 108.7° |
| N01 | C12 | H3 | 109.4° | 109.6° |
| N01 | C12 | H4 | 109.4° | 109.7° |
| C12 | C10 | H1 | 109.8° | 109.3° |
| C12 | C10 | H2 | 109.8° | 109.4° |
| C10 | C12 | H3 | 109.4° | 109.6° |
| C10 | C12 | H4 | 109.4° | 109.6° |
| C09 | N11 | C02 | 111.3° | 111.2° |
| N11 | C09 | H21 | 108.8° | 109.5° |
| N11 | C09 | H22 | 108.8° | 109.5° |
| C09 | N11 | H26 | 109.0° | 111.0° |
| C05 | C03 | C02 | 111.0° | 109.2° |
| C05 | C03 | H14 | 109.1° | 109.5° |
| C05 | C03 | H15 | 109.1° | 109.6° |
| C03 | C05 | H18 | 108.3° | 109.5° |
| N11 | C02 | C03 | 111.4° | 109.5° |
| N11 | C02 | H12 | 109.0° | 109.5° |
| N11 | C02 | H13 | 109.0° | 109.5° |
| C02 | N11 | H26 | 109.0° | 111.0° |
| C03 | C02 | H12 | 109.0° | 109.5° |
| C03 | C02 | H13 | 109.0° | 109.4° |
| C02 | C03 | H14 | 109.1° | 109.5° |
| C02 | C03 | H15 | 109.1° | 109.5° |
| H1 | C10 | H2 | 109.4° | 109.4° |
| H3 | C12 | H4 | 109.5° | 109.6° |
| H6 | C24 | H7 | 109.5° | 109.4° |
| H12 | C02 | H13 | 109.5° | 109.4° |
| H14 | C03 | H15 | 109.5° | 109.5° |
| H16 | C04 | H17 | 109.5° | 109.4° |
| H19 | C06 | H20 | 109.5° | 109.5° |
| H21 | C09 | H22 | 109.5° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C25 | C24 | O26 | 179.8° | 180.0° |
| O27 | C25 | C24 | O23 | 173.3° | 0.0° |
| O27 | C25 | O26 | H5 | 0.0° | 0.0° |
| O27 | C25 | C24 | H6 | 53.9° | 120.0° |
| O27 | C25 | C24 | H7 | 67.3° | 120.0° |
| C25 | C24 | O23 | H6 | 119.4° | 120.0° |
| C25 | C24 | O23 | H7 | 119.4° | 120.0° |
| C25 | C24 | O23 | C20 | 169.7° | 180.0° |
| C24 | C25 | O26 | H5 | 179.7° | 180.0° |
| C25 | C24 | H6 | H7 | 121.7° | 120.0° |
| O26 | C25 | C24 | O23 | 6.5° | 180.0° |
| O26 | C25 | C24 | H6 | 125.9° | 59.9° |
| O26 | C25 | C24 | H7 | 112.9° | 60.0° |
| C24 | O23 | C20 | C19 | 15.8° | 0.0° |
| C24 | O23 | C20 | C21 | 164.6° | 180.0° |
| O23 | C24 | H6 | H7 | 121.7° | 120.0° |
| C18 | C19 | C20 | H10 | 180.0° | 179.8° |
| C18 | C19 | C20 | O23 | 179.6° | 180.0° |
| C19 | C18 | C16 | H11 | 180.0° | 179.8° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C16 | C22 | 0.2° | 0.5° |
| C19 | C18 | C16 | C15 | 179.9° | 180.0° |
| C19 | C20 | O23 | C21 | 179.6° | 180.0° |
| C20 | C19 | C18 | C16 | 0.2° | 0.2° |
| C19 | C20 | C21 | C22 | 0.1° | 0.1° |
| C19 | C20 | C21 | H9 | 179.9° | 180.0° |
| C20 | C19 | C18 | H11 | 179.8° | 180.0° |
| O23 | C20 | C21 | C22 | 179.8° | 179.9° |
| C20 | O23 | C24 | H6 | 50.3° | 60.0° |
| C20 | O23 | C24 | H7 | 70.8° | 60.0° |
| O23 | C20 | C21 | H9 | 0.2° | 0.0° |
| O23 | C20 | C19 | H10 | 0.4° | 0.2° |
| C18 | C16 | C22 | C15 | 180.0° | 179.5° |
| C18 | C16 | C22 | C21 | 0.1° | 0.6° |
| C18 | C16 | C15 | C14 | 11.9° | 180.0° |
| C18 | C16 | C15 | O17 | 167.6° | 0.0° |
| C18 | C16 | C22 | H8 | 179.9° | 179.7° |
| C16 | C18 | C19 | H10 | 179.8° | 180.0° |
| C20 | C21 | C22 | C16 | 0.2° | 0.4° |
| C20 | C21 | C22 | H9 | 180.0° | 179.9° |
| C20 | C21 | C22 | H8 | 179.8° | 180.0° |
| C21 | C20 | C19 | H10 | 179.9° | 179.8° |
| O13 | C07 | N08 | C14 | 0.5° | 1.7° |
| O13 | C07 | N08 | C04 | 178.9° | 179.9° |
| O13 | C07 | N08 | C10 | 179.9° | 178.3° |
| O13 | C07 | C04 | N01 | 157.5° | 162.8° |
| O13 | C07 | C04 | H16 | 38.5° | 42.6° |
| O13 | C07 | C04 | H17 | 83.5° | 77.1° |
| C16 | C22 | C21 | H8 | 180.0° | 179.7° |
| C22 | C16 | C15 | C14 | 168.1° | 0.5° |
| C22 | C16 | C15 | O17 | 12.4° | 179.5° |
| C16 | C22 | C21 | H9 | 179.8° | 179.7° |
| C22 | C16 | C18 | H11 | 179.8° | 179.7° |
| C15 | C16 | C22 | C21 | 179.9° | 179.9° |
| C16 | C15 | C14 | O17 | 179.5° | 180.0° |
| C16 | C15 | C14 | N08 | 171.8° | 180.0° |
| C15 | C16 | C22 | H8 | 0.1° | 0.2° |
| C15 | C16 | C18 | H11 | 0.2° | 0.2° |
| C16 | C15 | C14 | H23 | 68.1° | 60.0° |
| C16 | C15 | C14 | H24 | 51.8° | 60.0° |
| C15 | C14 | N08 | H23 | 120.1° | 120.0° |
| C15 | C14 | N08 | H24 | 120.1° | 120.0° |
| C15 | C14 | N08 | C07 | 70.8° | 90.1° |
| C15 | C14 | N08 | C10 | 109.8° | 90.0° |
| C15 | C14 | H23 | H24 | 119.8° | 120.0° |
| C14 | N08 | C07 | C10 | 179.4° | 179.9° |
| C14 | N08 | C07 | C04 | 179.4° | 178.4° |
| N08 | C14 | C15 | O17 | 7.6° | 0.0° |
| C14 | N08 | C10 | C12 | 168.3° | 161.8° |
| C14 | N08 | C10 | H1 | 48.5° | 78.0° |
| C14 | N08 | C10 | H2 | 71.8° | 41.7° |
| N08 | C14 | H23 | H24 | 119.7° | 120.0° |
| N08 | C07 | C04 | N01 | 23.7° | 17.1° |
| C07 | N08 | C10 | C12 | 12.2° | 18.1° |
| C07 | N08 | C10 | H1 | 132.1° | 102.1° |
| C07 | N08 | C10 | H2 | 107.6° | 138.2° |
| N08 | C07 | C04 | H16 | 142.6° | 137.3° |
| N08 | C07 | C04 | H17 | 95.3° | 103.0° |
| C07 | N08 | C14 | H23 | 169.2° | 30.0° |
| C07 | N08 | C14 | H24 | 49.3° | 150.0° |
| C04 | C07 | N08 | C10 | 1.2° | 1.6° |
| C07 | C04 | N01 | H16 | 119.0° | 120.2° |
| C07 | C04 | N01 | H17 | 119.0° | 120.0° |
| C07 | C04 | N01 | C05 | 177.8° | 173.6° |
| C07 | C04 | N01 | C12 | 61.2° | 50.2° |
| C07 | C04 | H16 | H17 | 122.9° | 119.7° |
| O17 | C15 | C14 | H23 | 112.4° | 120.0° |
| O17 | C15 | C14 | H24 | 127.7° | 120.0° |
| N08 | C10 | C12 | N01 | 48.3° | 50.3° |
| N08 | C10 | C12 | H1 | 119.8° | 120.2° |
| N08 | C10 | C12 | H2 | 119.8° | 120.1° |
| N08 | C10 | H1 | H2 | 120.5° | 119.7° |
| N08 | C10 | C12 | H3 | 168.3° | 69.5° |
| N08 | C10 | C12 | H4 | 71.7° | 170.2° |
| C10 | N08 | C14 | H23 | 10.3° | 149.9° |
| C10 | N08 | C14 | H24 | 130.1° | 30.0° |
| C04 | N01 | C05 | C06 | 56.0° | 58.7° |
| C04 | N01 | C05 | C12 | 118.9° | 122.9° |
| C04 | N01 | C12 | C10 | 79.9° | 69.0° |
| C04 | N01 | C05 | C03 | 177.0° | 61.0° |
| C04 | N01 | C12 | H3 | 160.1° | 50.8° |
| C04 | N01 | C12 | H4 | 40.1° | 171.1° |
| N01 | C04 | H16 | H17 | 122.9° | 119.8° |
| C04 | N01 | C05 | H18 | 63.8° | 178.9° |
| C09 | C06 | C05 | H19 | 120.1° | 119.9° |
| C09 | C06 | C05 | H20 | 120.1° | 119.9° |
| C09 | C06 | C05 | N01 | 177.7° | 177.6° |
| C06 | C09 | N11 | H21 | 120.4° | 120.0° |
| C06 | C09 | N11 | H22 | 120.4° | 120.0° |
| C09 | C06 | C05 | C03 | 55.9° | 57.7° |
| C06 | C09 | N11 | C02 | 58.4° | 61.7° |
| C09 | C06 | C05 | H18 | 62.1° | 62.3° |
| C09 | C06 | H19 | H20 | 119.9° | 120.1° |
| C06 | C09 | H21 | H22 | 118.9° | 119.9° |
| C06 | C09 | N11 | H26 | 61.9° | 62.4° |
| C06 | C05 | N01 | C03 | 121.0° | 119.8° |
| C06 | C05 | N01 | H18 | 119.7° | 120.1° |
| C06 | C05 | N01 | C12 | 174.9° | 64.2° |
| C05 | C06 | C09 | N11 | 58.6° | 59.2° |
| C06 | C05 | C03 | H18 | 118.3° | 119.9° |
| C06 | C05 | C03 | C02 | 55.2° | 57.6° |
| C06 | C05 | C03 | H14 | 175.4° | 62.3° |
| C06 | C05 | C03 | H15 | 65.1° | 177.6° |
| C05 | C06 | H19 | H20 | 119.9° | 120.1° |
| C05 | C06 | C09 | H21 | 179.0° | 179.2° |
| C05 | C06 | C09 | H22 | 61.7° | 60.9° |
| C05 | N01 | C12 | C10 | 162.5° | 167.6° |
| N01 | C05 | C03 | H18 | 119.9° | 120.1° |
| N01 | C05 | C03 | C02 | 176.9° | 177.6° |
| C05 | N01 | C12 | H3 | 42.5° | 72.6° |
| C05 | N01 | C12 | H4 | 77.4° | 47.8° |
| N01 | C05 | C03 | H14 | 62.8° | 57.7° |
| N01 | C05 | C03 | H15 | 56.7° | 62.4° |
| C05 | N01 | C04 | H16 | 63.1° | 66.2° |
| C05 | N01 | C04 | H17 | 58.9° | 53.7° |
| N01 | C05 | C06 | H19 | 62.2° | 57.7° |
| N01 | C05 | C06 | H20 | 57.7° | 62.5° |
| N01 | C12 | C10 | H3 | 120.0° | 119.8° |
| N01 | C12 | C10 | H4 | 120.0° | 119.9° |
| C12 | N01 | C05 | C03 | 64.1° | 176.0° |
| N01 | C12 | C10 | H1 | 168.1° | 69.9° |
| N01 | C12 | C10 | H2 | 71.5° | 170.4° |
| N01 | C12 | H3 | H4 | 119.9° | 120.4° |
| C12 | N01 | C04 | H16 | 179.8° | 170.4° |
| C12 | N01 | C04 | H17 | 57.7° | 69.8° |
| C12 | N01 | C05 | H18 | 55.1° | 55.9° |
| C12 | C10 | H1 | H2 | 120.5° | 119.7° |
| C10 | C12 | H3 | H4 | 119.9° | 120.3° |
| C09 | N11 | C02 | H26 | 120.3° | 124.1° |
| C09 | N11 | C02 | C03 | 56.5° | 61.8° |
| C09 | N11 | C02 | H12 | 176.8° | 58.3° |
| C09 | N11 | C02 | H13 | 63.8° | 178.2° |
| N11 | C09 | C06 | H19 | 178.7° | 60.8° |
| N11 | C09 | C06 | H20 | 61.4° | 179.1° |
| N11 | C09 | H21 | H22 | 118.8° | 120.0° |
| C05 | C03 | C02 | N11 | 55.3° | 59.2° |
| C05 | C03 | C02 | H14 | 120.2° | 119.9° |
| C05 | C03 | C02 | H15 | 120.2° | 120.0° |
| C05 | C03 | C02 | H12 | 175.6° | 60.9° |
| C05 | C03 | C02 | H13 | 65.0° | 179.2° |
| C05 | C03 | H14 | H15 | 119.3° | 120.2° |
| C03 | C05 | C06 | H19 | 176.0° | 62.3° |
| C03 | C05 | C06 | H20 | 64.1° | 177.6° |
| N11 | C02 | C03 | H12 | 120.3° | 120.0° |
| N11 | C02 | C03 | H13 | 120.3° | 120.0° |
| N11 | C02 | H12 | H13 | 119.1° | 120.0° |
| N11 | C02 | C03 | H14 | 175.5° | 60.8° |
| N11 | C02 | C03 | H15 | 65.0° | 179.2° |
| C02 | N11 | C09 | H21 | 178.8° | 178.2° |
| C02 | N11 | C09 | H22 | 62.0° | 58.2° |
| C03 | C02 | H12 | H13 | 119.1° | 119.9° |
| C02 | C03 | H14 | H15 | 119.3° | 120.1° |
| C02 | C03 | C05 | H18 | 63.2° | 62.3° |
| C03 | C02 | N11 | H26 | 63.8° | 62.4° |
| H1 | C10 | C12 | H3 | 71.8° | 170.3° |
| H1 | C10 | C12 | H4 | 48.1° | 50.0° |
| H2 | C10 | C12 | H3 | 48.5° | 50.6° |
| H2 | C10 | C12 | H4 | 168.4° | 69.7° |
| H8 | C22 | C21 | H9 | 0.2° | 0.0° |
| H10 | C19 | C18 | H11 | 0.2° | 0.2° |
| H12 | C02 | C03 | H14 | 64.2° | 179.2° |
| H12 | C02 | C03 | H15 | 55.3° | 59.1° |
| H12 | C02 | N11 | H26 | 56.5° | 177.6° |
| H13 | C02 | C03 | H14 | 55.2° | 59.3° |
| H13 | C02 | C03 | H15 | 174.8° | 60.8° |
| H13 | C02 | N11 | H26 | 175.9° | 57.6° |
| H14 | C03 | C05 | H18 | 57.1° | 177.8° |
| H15 | C03 | C05 | H18 | 176.6° | 57.7° |
| H18 | C05 | C06 | H19 | 57.9° | 177.8° |
| H18 | C05 | C06 | H20 | 177.8° | 57.7° |
| H19 | C06 | C09 | H21 | 61.0° | 59.3° |
| H19 | C06 | C09 | H22 | 58.3° | 179.2° |
| H20 | C06 | C09 | H21 | 58.9° | 60.8° |
| H20 | C06 | C09 | H22 | 178.2° | 59.1° |
| H21 | C09 | N11 | H26 | 58.5° | 57.6° |
| H22 | C09 | N11 | H26 | 177.8° | 177.6° |
