IO7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | N5 | sing | 1.40Å | 1.31Å | Aromatic |
| N1 | C12 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C13 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.48Å | |
| C4 | N5 | doub | 1.31Å | 1.36Å | Aromatic |
| C6 | N7 | sing | 1.35Å | 1.34Å | |
| C6 | O8 | doub | 1.22Å | 1.21Å | |
| N7 | C9 | sing | 1.48Å | 1.49Å | |
| N7 | C11 | sing | 1.48Å | 1.46Å | |
| C9 | C10 | sing | 1.54Å | 1.58Å | |
| C10 | C11 | sing | 1.54Å | 1.57Å | |
| C13 | N14 | sing | 1.35Å | 1.34Å | |
| C13 | O15 | doub | 1.22Å | 1.24Å | |
| N14 | C19 | sing | 1.40Å | 1.41Å | |
| N16 | N17 | sing | 1.40Å | 1.36Å | Aromatic |
| N16 | C20 | sing | 1.35Å | 1.40Å | Aromatic |
| N16 | C21 | sing | 1.46Å | 1.45Å | |
| N17 | C19 | doub | 1.31Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.46Å | Aromatic |
| C18 | C20 | doub | 1.35Å | 1.44Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.59Å | |
| C22 | F23 | sing | 1.40Å | 1.39Å | |
| C22 | F24 | sing | 1.40Å | 1.39Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| N14 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | N5 | 111.9° | 108.2° |
| C2 | N1 | C12 | 123.4° | 125.9° |
| N1 | C2 | C3 | 107.0° | 107.0° |
| N1 | C2 | C13 | 119.5° | 126.5° |
| N5 | N1 | C12 | 124.7° | 125.9° |
| N1 | N5 | C4 | 107.2° | 109.1° |
| N1 | C12 | H13 | 109.5° | 109.5° |
| N1 | C12 | H14 | 109.5° | 109.5° |
| N1 | C12 | H15 | 109.5° | 109.5° |
| C3 | C2 | C13 | 133.1° | 126.5° |
| C2 | C3 | C4 | 103.4° | 107.2° |
| C2 | C3 | C6 | 129.4° | 126.4° |
| C2 | C13 | N14 | 114.6° | 120.0° |
| C2 | C13 | O15 | 125.3° | 120.0° |
| C4 | C3 | C6 | 127.1° | 126.4° |
| C3 | C4 | N5 | 110.3° | 108.5° |
| C3 | C4 | H10 | 124.9° | 125.8° |
| C3 | C6 | N7 | 123.0° | 120.0° |
| C3 | C6 | O8 | 124.5° | 120.0° |
| N5 | C4 | H10 | 124.8° | 125.7° |
| N7 | C6 | O8 | 112.4° | 120.0° |
| C6 | N7 | C9 | 127.2° | 134.5° |
| C6 | N7 | C11 | 131.0° | 134.5° |
| C9 | N7 | C11 | 100.9° | 91.0° |
| N7 | C9 | C10 | 82.5° | 86.1° |
| N7 | C9 | H11 | 115.7° | 113.7° |
| N7 | C9 | H12 | 115.7° | 113.8° |
| N7 | C11 | C10 | 83.9° | 86.1° |
| N7 | C11 | H3 | 115.4° | 113.8° |
| N7 | C11 | H4 | 115.4° | 113.9° |
| C9 | C10 | C11 | 92.2° | 86.3° |
| C9 | C10 | H1 | 113.6° | 113.7° |
| C9 | C10 | H2 | 113.6° | 113.8° |
| C10 | C9 | H11 | 115.7° | 113.7° |
| C10 | C9 | H12 | 115.7° | 113.8° |
| C11 | C10 | H1 | 113.6° | 113.7° |
| C11 | C10 | H2 | 113.6° | 113.7° |
| C10 | C11 | H3 | 115.4° | 113.8° |
| C10 | C11 | H4 | 115.4° | 113.8° |
| N14 | C13 | O15 | 119.9° | 120.0° |
| C13 | N14 | C19 | 121.0° | 120.0° |
| C13 | N14 | H16 | 119.5° | 120.0° |
| N14 | C19 | N17 | 120.4° | 126.0° |
| N14 | C19 | C18 | 131.7° | 126.0° |
| C19 | N14 | H16 | 119.5° | 120.0° |
| N17 | N16 | C20 | 108.7° | 108.0° |
| N17 | N16 | C21 | 119.0° | 126.0° |
| N16 | N17 | C19 | 110.6° | 108.2° |
| C20 | N16 | C21 | 132.2° | 126.0° |
| N16 | C20 | C18 | 108.3° | 107.9° |
| N16 | C20 | H6 | 125.8° | 126.0° |
| N16 | C21 | C22 | 113.5° | 109.5° |
| N16 | C21 | H7 | 108.5° | 109.5° |
| N16 | C21 | H8 | 108.5° | 109.5° |
| N17 | C19 | C18 | 107.8° | 108.1° |
| C19 | C18 | C20 | 104.5° | 107.9° |
| C19 | C18 | H5 | 127.7° | 126.0° |
| C20 | C18 | H5 | 127.7° | 126.1° |
| C18 | C20 | H6 | 125.9° | 126.1° |
| C21 | C22 | F23 | 114.4° | 109.4° |
| C21 | C22 | F24 | 109.2° | 109.5° |
| C22 | C21 | H7 | 108.4° | 109.4° |
| C22 | C21 | H8 | 108.5° | 109.5° |
| C21 | C22 | H9 | 109.3° | 109.5° |
| F23 | C22 | F24 | 99.1° | 109.4° |
| F23 | C22 | H9 | 112.3° | 109.5° |
| F24 | C22 | H9 | 112.3° | 109.5° |
| H1 | C10 | H2 | 109.5° | 113.0° |
| H3 | C11 | H4 | 109.5° | 112.9° |
| H7 | C21 | H8 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.5° | 113.1° |
| H13 | C12 | H14 | 109.4° | 109.4° |
| H13 | C12 | H15 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | N5 | C12 | 179.7° | 179.7° |
| N1 | C2 | C3 | C13 | 173.2° | 180.0° |
| N1 | C2 | C3 | C4 | 1.8° | 0.0° |
| N1 | C2 | C3 | C6 | 175.0° | 180.0° |
| C2 | N1 | N5 | C4 | 2.7° | 0.0° |
| N1 | C2 | C13 | N14 | 144.1° | 80.1° |
| N1 | C2 | C13 | O15 | 29.7° | 99.9° |
| C2 | N1 | C12 | H13 | 179.7° | 95.0° |
| C2 | N1 | C12 | H14 | 59.7° | 145.0° |
| C2 | N1 | C12 | H15 | 60.3° | 25.0° |
| N5 | N1 | C2 | C3 | 0.5° | 0.0° |
| N5 | N1 | C2 | C13 | 173.8° | 180.0° |
| N1 | N5 | C4 | C3 | 3.9° | 0.0° |
| N1 | N5 | C4 | H10 | 176.1° | 180.0° |
| N5 | N1 | C12 | H13 | 0.0° | 85.3° |
| N5 | N1 | C12 | H14 | 120.0° | 34.7° |
| N5 | N1 | C12 | H15 | 120.0° | 154.7° |
| C12 | N1 | C2 | C3 | 179.2° | 179.7° |
| C12 | N1 | C2 | C13 | 6.5° | 0.3° |
| C12 | N1 | N5 | C4 | 177.0° | 179.7° |
| N1 | C12 | H13 | H14 | 120.0° | 120.0° |
| N1 | C12 | H13 | H15 | 120.0° | 120.0° |
| N1 | C12 | H14 | H15 | 120.0° | 120.0° |
| C2 | C3 | C4 | C6 | 176.9° | 180.0° |
| C2 | C3 | C4 | N5 | 3.5° | 0.0° |
| C2 | C3 | C6 | N7 | 140.3° | 180.0° |
| C2 | C3 | C6 | O8 | 35.7° | 0.0° |
| C3 | C2 | C13 | N14 | 28.4° | 99.9° |
| C3 | C2 | C13 | O15 | 157.8° | 80.2° |
| C2 | C3 | C4 | H10 | 176.5° | 180.0° |
| C13 | C2 | C3 | C4 | 175.0° | 180.0° |
| C13 | C2 | C3 | C6 | 1.8° | 0.1° |
| C2 | C13 | N14 | O15 | 174.1° | 180.0° |
| C2 | C13 | N14 | C19 | 173.8° | 174.8° |
| C2 | C13 | N14 | H16 | 6.2° | 5.2° |
| C3 | C4 | N5 | H10 | 180.0° | 180.0° |
| C4 | C3 | C6 | N7 | 43.6° | 0.0° |
| C4 | C3 | C6 | O8 | 140.4° | 180.0° |
| C6 | C3 | C4 | N5 | 173.4° | 180.0° |
| C3 | C6 | N7 | O8 | 176.4° | 180.0° |
| C3 | C6 | N7 | C9 | 171.7° | 180.0° |
| C3 | C6 | N7 | C11 | 5.2° | 0.0° |
| C6 | C3 | C4 | H10 | 6.6° | 0.0° |
| C6 | N7 | C9 | C11 | 169.7° | 180.0° |
| C6 | N7 | C9 | C10 | 164.0° | 155.3° |
| C6 | N7 | C11 | C10 | 163.4° | 155.3° |
| C6 | N7 | C11 | H3 | 48.1° | 41.0° |
| C6 | N7 | C11 | H4 | 81.3° | 90.3° |
| C6 | N7 | C9 | H11 | 81.0° | 90.4° |
| C6 | N7 | C9 | H12 | 49.0° | 41.0° |
| O8 | C6 | N7 | C9 | 4.7° | 0.0° |
| O8 | C6 | N7 | C11 | 171.3° | 180.0° |
| N7 | C9 | C10 | H11 | 115.0° | 114.3° |
| N7 | C9 | C10 | H12 | 115.0° | 114.3° |
| C9 | N7 | C11 | C10 | 5.7° | 24.6° |
| N7 | C9 | C10 | H1 | 122.2° | 137.9° |
| N7 | C9 | C10 | H2 | 111.8° | 90.7° |
| C9 | N7 | C11 | H3 | 121.0° | 139.0° |
| C9 | N7 | C11 | H4 | 109.6° | 89.7° |
| N7 | C9 | H11 | H12 | 133.0° | 131.8° |
| N7 | C11 | C10 | H3 | 115.3° | 114.3° |
| N7 | C11 | C10 | H4 | 115.3° | 114.4° |
| N7 | C11 | C10 | H1 | 122.3° | 137.9° |
| N7 | C11 | C10 | H2 | 111.7° | 90.9° |
| N7 | C11 | H3 | H4 | 132.2° | 131.8° |
| C11 | N7 | C9 | H11 | 109.3° | 89.7° |
| C11 | N7 | C9 | H12 | 120.7° | 138.9° |
| C9 | C10 | C11 | H1 | 117.0° | 114.3° |
| C9 | C10 | C11 | H2 | 117.0° | 114.4° |
| C9 | C10 | H1 | H2 | 128.2° | 131.7° |
| C9 | C10 | C11 | H3 | 120.6° | 137.9° |
| C9 | C10 | C11 | H4 | 110.0° | 90.8° |
| C10 | C9 | H11 | H12 | 132.9° | 131.8° |
| C11 | C10 | H1 | H2 | 128.1° | 131.6° |
| C10 | C11 | H3 | H4 | 132.2° | 131.7° |
| C11 | C10 | C9 | H11 | 109.8° | 90.7° |
| C11 | C10 | C9 | H12 | 120.2° | 137.9° |
| C13 | N14 | C19 | H16 | 180.0° | 180.0° |
| C13 | N14 | C19 | N17 | 166.9° | 180.0° |
| C13 | N14 | C19 | C18 | 16.9° | 0.1° |
| O15 | C13 | N14 | C19 | 0.3° | 5.2° |
| O15 | C13 | N14 | H16 | 179.7° | 174.9° |
| N14 | C19 | N17 | N16 | 176.9° | 180.0° |
| N14 | C19 | N17 | C18 | 177.0° | 180.0° |
| N14 | C19 | C18 | C20 | 178.1° | 180.0° |
| N14 | C19 | C18 | H5 | 1.9° | 0.3° |
| N17 | N16 | C20 | C21 | 176.2° | 180.0° |
| N16 | N17 | C19 | C18 | 0.1° | 0.0° |
| N17 | N16 | C20 | C18 | 2.9° | 0.0° |
| N17 | N16 | C21 | C22 | 76.5° | 55.0° |
| N17 | N16 | C20 | H6 | 177.1° | 179.9° |
| N17 | N16 | C21 | H7 | 163.0° | 175.0° |
| N17 | N16 | C21 | H8 | 44.1° | 65.1° |
| C20 | N16 | N17 | C19 | 1.9° | 0.0° |
| N16 | C20 | C18 | C19 | 2.7° | 0.0° |
| N16 | C20 | C18 | H6 | 180.0° | 179.9° |
| C20 | N16 | C21 | C22 | 107.6° | 124.9° |
| N16 | C20 | C18 | H5 | 177.3° | 179.7° |
| C20 | N16 | C21 | H7 | 12.9° | 5.0° |
| C20 | N16 | C21 | H8 | 131.8° | 115.0° |
| C21 | N16 | N17 | C19 | 174.9° | 180.0° |
| C21 | N16 | C20 | C18 | 173.3° | 179.9° |
| N16 | C21 | C22 | H7 | 120.6° | 120.0° |
| N16 | C21 | C22 | H8 | 120.6° | 120.0° |
| N16 | C21 | C22 | F23 | 49.6° | 65.0° |
| N16 | C21 | C22 | F24 | 60.3° | 175.0° |
| C21 | N16 | C20 | H6 | 6.7° | 0.1° |
| N16 | C21 | H7 | H8 | 118.2° | 120.0° |
| N16 | C21 | C22 | H9 | 176.5° | 54.9° |
| N17 | C19 | C18 | C20 | 1.6° | 0.1° |
| N17 | C19 | C18 | H5 | 178.4° | 179.7° |
| N17 | C19 | N14 | H16 | 13.1° | 0.0° |
| C19 | C18 | C20 | H5 | 180.0° | 179.7° |
| C19 | C18 | C20 | H6 | 177.3° | 179.9° |
| C18 | C19 | N14 | H16 | 163.0° | 180.0° |
| C21 | C22 | F23 | F24 | 115.9° | 120.0° |
| C21 | C22 | F23 | H9 | 125.3° | 120.0° |
| C21 | C22 | F24 | H9 | 121.4° | 120.1° |
| C22 | C21 | H7 | H8 | 118.2° | 120.0° |
| F23 | C22 | F24 | H9 | 118.7° | 120.0° |
| F23 | C22 | C21 | H7 | 170.2° | 175.0° |
| F23 | C22 | C21 | H8 | 70.9° | 55.0° |
| F24 | C22 | C21 | H7 | 60.3° | 55.0° |
| F24 | C22 | C21 | H8 | 179.1° | 64.9° |
| H1 | C10 | C11 | H3 | 122.4° | 107.8° |
| H1 | C10 | C11 | H4 | 7.0° | 23.5° |
| H1 | C10 | C9 | H11 | 7.2° | 23.7° |
| H1 | C10 | C9 | H12 | 122.8° | 107.8° |
| H2 | C10 | C11 | H3 | 3.6° | 23.4° |
| H2 | C10 | C11 | H4 | 133.0° | 154.7° |
| H2 | C10 | C9 | H11 | 133.2° | 155.0° |
| H2 | C10 | C9 | H12 | 3.2° | 23.6° |
| H5 | C18 | C20 | H6 | 2.7° | 0.2° |
| H7 | C21 | C22 | H9 | 62.9° | 65.1° |
| H8 | C21 | C22 | H9 | 55.9° | 175.0° |
| H13 | C12 | H14 | H15 | 120.0° | 120.0° |
