IQ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.40Å | Aromatic |
| N1 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
| N1 | C12 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | doub | 1.39Å | 1.43Å | Aromatic |
| C2 | C13 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | sing | 1.41Å | 1.46Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.50Å | |
| C4 | N5 | doub | 1.31Å | 1.36Å | Aromatic |
| C6 | N7 | sing | 1.35Å | 1.37Å | |
| C6 | O8 | doub | 1.22Å | 1.23Å | |
| N7 | C9 | sing | 1.48Å | 1.48Å | |
| N7 | C11 | sing | 1.48Å | 1.46Å | |
| C9 | C10 | sing | 1.54Å | 1.56Å | |
| C10 | C11 | sing | 1.54Å | 1.57Å | |
| C13 | N14 | sing | 1.35Å | 1.37Å | |
| C13 | O15 | doub | 1.22Å | 1.26Å | |
| N14 | C19 | sing | 1.40Å | 1.41Å | |
| N16 | N17 | sing | 1.40Å | 1.35Å | Aromatic |
| N16 | C19 | doub | 1.31Å | 1.39Å | Aromatic |
| N17 | C20 | sing | 1.35Å | 1.40Å | Aromatic |
| N17 | C21 | sing | 1.47Å | 1.46Å | |
| C18 | C19 | sing | 1.40Å | 1.47Å | Aromatic |
| C18 | C20 | doub | 1.35Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.54Å | 1.57Å | |
| C21 | C23 | sing | 1.54Å | 1.56Å | |
| C22 | C25 | sing | 1.54Å | 1.52Å | |
| C23 | C24 | sing | 1.55Å | 1.53Å | |
| C24 | C25 | sing | 1.55Å | 1.55Å | |
| 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 | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| N14 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | N5 | 112.6° | 108.1° |
| C2 | N1 | C12 | 121.4° | 125.9° |
| N1 | C2 | C3 | 106.4° | 107.0° |
| N1 | C2 | C13 | 120.8° | 126.5° |
| N5 | N1 | C12 | 126.0° | 125.9° |
| N1 | N5 | C4 | 106.3° | 109.2° |
| N1 | C12 | H19 | 109.5° | 109.5° |
| N1 | C12 | H20 | 109.5° | 109.4° |
| N1 | C12 | H21 | 109.5° | 109.5° |
| C3 | C2 | C13 | 132.8° | 126.5° |
| C2 | C3 | C4 | 103.5° | 107.2° |
| C2 | C3 | C6 | 128.7° | 126.4° |
| C2 | C13 | N14 | 116.6° | 120.0° |
| C2 | C13 | O15 | 123.2° | 120.0° |
| C4 | C3 | C6 | 127.8° | 126.4° |
| C3 | C4 | N5 | 111.0° | 108.5° |
| C3 | C4 | H16 | 124.5° | 125.8° |
| C3 | C6 | N7 | 125.7° | 120.0° |
| C3 | C6 | O8 | 121.6° | 120.0° |
| N5 | C4 | H16 | 124.5° | 125.7° |
| N7 | C6 | O8 | 112.7° | 120.0° |
| C6 | N7 | C9 | 121.8° | 134.5° |
| C6 | N7 | C11 | 131.0° | 134.5° |
| C9 | N7 | C11 | 96.4° | 91.0° |
| N7 | C9 | C10 | 86.8° | 86.1° |
| N7 | C9 | H17 | 114.8° | 113.8° |
| N7 | C9 | H18 | 114.8° | 113.7° |
| N7 | C11 | C10 | 87.4° | 86.1° |
| N7 | C11 | H3 | 114.7° | 113.8° |
| N7 | C11 | H4 | 114.7° | 113.9° |
| C9 | C10 | C11 | 89.0° | 86.3° |
| C9 | C10 | H1 | 114.3° | 113.7° |
| C9 | C10 | H2 | 114.3° | 113.9° |
| C10 | C9 | H17 | 114.8° | 113.8° |
| C10 | C9 | H18 | 114.8° | 113.7° |
| C11 | C10 | H1 | 114.3° | 113.7° |
| C11 | C10 | H2 | 114.3° | 113.7° |
| C10 | C11 | H3 | 114.7° | 113.8° |
| C10 | C11 | H4 | 114.7° | 113.8° |
| N14 | C13 | O15 | 120.2° | 120.0° |
| C13 | N14 | C19 | 119.4° | 120.0° |
| C13 | N14 | H22 | 120.3° | 120.0° |
| N14 | C19 | N16 | 123.0° | 126.0° |
| N14 | C19 | C18 | 127.7° | 126.0° |
| C19 | N14 | H22 | 120.3° | 120.0° |
| N17 | N16 | C19 | 106.9° | 108.2° |
| N16 | N17 | C20 | 112.2° | 108.1° |
| N16 | N17 | C21 | 120.2° | 126.0° |
| N16 | C19 | C18 | 109.2° | 108.0° |
| C20 | N17 | C21 | 127.5° | 125.9° |
| N17 | C20 | C18 | 107.1° | 107.8° |
| N17 | C20 | H6 | 126.5° | 126.1° |
| N17 | C21 | C22 | 113.1° | 110.1° |
| N17 | C21 | C23 | 112.9° | 110.0° |
| N17 | C21 | H7 | 108.2° | 110.0° |
| C19 | C18 | C20 | 104.4° | 107.9° |
| C19 | C18 | H5 | 127.8° | 126.0° |
| C20 | C18 | H5 | 127.8° | 126.1° |
| C18 | C20 | H6 | 126.4° | 126.1° |
| C22 | C21 | C23 | 108.5° | 106.6° |
| C21 | C22 | C25 | 103.8° | 106.6° |
| C22 | C21 | H7 | 106.9° | 110.1° |
| C21 | C22 | H8 | 110.9° | 110.0° |
| C21 | C22 | H9 | 110.9° | 110.0° |
| C21 | C23 | C24 | 104.1° | 104.2° |
| C23 | C21 | H7 | 107.0° | 110.0° |
| C21 | C23 | H10 | 110.8° | 110.5° |
| C21 | C23 | H11 | 110.8° | 110.5° |
| C22 | C25 | C24 | 108.3° | 104.2° |
| C25 | C22 | H8 | 110.9° | 110.1° |
| C25 | C22 | H9 | 110.9° | 110.0° |
| C22 | C25 | H14 | 109.8° | 110.5° |
| C22 | C25 | H15 | 109.8° | 110.5° |
| C23 | C24 | C25 | 109.2° | 102.7° |
| C24 | C23 | H10 | 110.8° | 110.4° |
| C24 | C23 | H11 | 110.8° | 110.5° |
| C23 | C24 | H12 | 109.6° | 110.8° |
| C23 | C24 | H13 | 109.6° | 110.7° |
| C25 | C24 | H12 | 109.5° | 110.8° |
| C25 | C24 | H13 | 109.5° | 110.8° |
| C24 | C25 | H14 | 109.7° | 110.5° |
| C24 | C25 | H15 | 109.7° | 110.4° |
| H1 | C10 | H2 | 109.5° | 113.0° |
| H3 | C11 | H4 | 109.5° | 113.0° |
| H8 | C22 | H9 | 109.5° | 110.0° |
| H10 | C23 | H11 | 109.5° | 110.5° |
| H12 | C24 | H13 | 109.5° | 110.8° |
| H14 | C25 | H15 | 109.5° | 110.5° |
| H17 | C9 | H18 | 109.5° | 113.0° |
| H19 | C12 | H20 | 109.5° | 109.5° |
| H19 | C12 | H21 | 109.4° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | N5 | C12 | 177.7° | 179.7° |
| N1 | C2 | C3 | C13 | 179.4° | 179.9° |
| N1 | C2 | C3 | C4 | 4.9° | 0.0° |
| N1 | C2 | C3 | C6 | 176.4° | 180.0° |
| C2 | N1 | N5 | C4 | 2.3° | 0.0° |
| N1 | C2 | C13 | N14 | 149.6° | 80.0° |
| N1 | C2 | C13 | O15 | 29.5° | 99.9° |
| C2 | N1 | C12 | H19 | 177.5° | 95.1° |
| C2 | N1 | C12 | H20 | 62.5° | 144.9° |
| C2 | N1 | C12 | H21 | 57.5° | 25.0° |
| N5 | N1 | C2 | C3 | 4.8° | 0.0° |
| N5 | N1 | C2 | C13 | 174.7° | 180.0° |
| N1 | N5 | C4 | C3 | 1.0° | 0.0° |
| N1 | N5 | C4 | H16 | 179.0° | 180.0° |
| N5 | N1 | C12 | H19 | 0.0° | 85.3° |
| N5 | N1 | C12 | H20 | 120.0° | 34.7° |
| N5 | N1 | C12 | H21 | 120.0° | 154.6° |
| C12 | N1 | C2 | C3 | 177.4° | 179.8° |
| C12 | N1 | C2 | C13 | 3.1° | 0.3° |
| C12 | N1 | N5 | C4 | 180.0° | 179.7° |
| N1 | C12 | H19 | H20 | 120.0° | 120.0° |
| N1 | C12 | H19 | H21 | 120.0° | 120.1° |
| N1 | C12 | H20 | H21 | 120.0° | 119.9° |
| C2 | C3 | C4 | C6 | 178.7° | 180.0° |
| C2 | C3 | C4 | N5 | 3.8° | 0.0° |
| C2 | C3 | C6 | N7 | 127.7° | 180.0° |
| C2 | C3 | C6 | O8 | 51.8° | 0.1° |
| C3 | C2 | C13 | N14 | 29.8° | 99.9° |
| C3 | C2 | C13 | O15 | 151.2° | 80.2° |
| C2 | C3 | C4 | H16 | 176.2° | 180.0° |
| C13 | C2 | C3 | C4 | 174.5° | 179.9° |
| C13 | C2 | C3 | C6 | 4.2° | 0.1° |
| C2 | C13 | N14 | O15 | 179.1° | 179.9° |
| C2 | C13 | N14 | C19 | 172.2° | 174.9° |
| C2 | C13 | N14 | H22 | 7.8° | 5.2° |
| C3 | C4 | N5 | H16 | 180.0° | 180.0° |
| C4 | C3 | C6 | N7 | 53.9° | 0.0° |
| C4 | C3 | C6 | O8 | 126.6° | 179.9° |
| C6 | C3 | C4 | N5 | 177.5° | 180.0° |
| C3 | C6 | N7 | O8 | 179.6° | 179.9° |
| C3 | C6 | N7 | C9 | 167.0° | 180.0° |
| C3 | C6 | N7 | C11 | 31.6° | 0.1° |
| C6 | C3 | C4 | H16 | 2.5° | 0.0° |
| C6 | N7 | C9 | C11 | 147.8° | 179.9° |
| C6 | N7 | C9 | C10 | 142.9° | 155.4° |
| C6 | N7 | C11 | C10 | 138.3° | 155.4° |
| C6 | N7 | C11 | H3 | 105.7° | 41.1° |
| C6 | N7 | C11 | H4 | 22.2° | 90.3° |
| C6 | N7 | C9 | H17 | 27.0° | 90.2° |
| C6 | N7 | C9 | H18 | 101.2° | 41.1° |
| O8 | C6 | N7 | C9 | 13.4° | 0.1° |
| O8 | C6 | N7 | C11 | 148.8° | 180.0° |
| N7 | C9 | C10 | H17 | 115.9° | 114.3° |
| N7 | C9 | C10 | H18 | 115.9° | 114.2° |
| C9 | N7 | C11 | C10 | 4.8° | 24.7° |
| N7 | C9 | C10 | H1 | 111.9° | 137.9° |
| N7 | C9 | C10 | H2 | 120.9° | 90.7° |
| C9 | N7 | C11 | H3 | 111.2° | 139.0° |
| C9 | N7 | C11 | H4 | 120.9° | 89.6° |
| N7 | C9 | H17 | H18 | 130.8° | 131.7° |
| N7 | C11 | C10 | H3 | 116.0° | 114.3° |
| N7 | C11 | C10 | H4 | 116.1° | 114.4° |
| N7 | C11 | C10 | H1 | 111.8° | 137.9° |
| N7 | C11 | C10 | H2 | 120.9° | 90.8° |
| N7 | C11 | H3 | H4 | 130.6° | 131.9° |
| C11 | N7 | C9 | H17 | 120.8° | 89.7° |
| C11 | N7 | C9 | H18 | 111.0° | 138.9° |
| C9 | C10 | C11 | H1 | 116.3° | 114.3° |
| C9 | C10 | C11 | H2 | 116.3° | 114.5° |
| C9 | C10 | H1 | H2 | 129.7° | 131.8° |
| C9 | C10 | C11 | H3 | 111.5° | 137.9° |
| C9 | C10 | C11 | H4 | 120.6° | 90.8° |
| C10 | C9 | H17 | H18 | 130.8° | 131.8° |
| C11 | C10 | H1 | H2 | 129.8° | 131.6° |
| C10 | C11 | H3 | H4 | 130.5° | 131.7° |
| C11 | C10 | C9 | H17 | 120.4° | 90.7° |
| C11 | C10 | C9 | H18 | 111.4° | 137.9° |
| C13 | N14 | C19 | H22 | 180.0° | 179.9° |
| C13 | N14 | C19 | N16 | 165.8° | 180.0° |
| C13 | N14 | C19 | C18 | 15.9° | 0.1° |
| O15 | C13 | N14 | C19 | 6.8° | 5.1° |
| O15 | C13 | N14 | H22 | 173.2° | 174.8° |
| N14 | C19 | N16 | N17 | 174.3° | 180.0° |
| N14 | C19 | N16 | C18 | 178.6° | 179.9° |
| N14 | C19 | C18 | C20 | 175.7° | 180.0° |
| N14 | C19 | C18 | H5 | 4.3° | 0.2° |
| N16 | N17 | C20 | C21 | 178.4° | 180.0° |
| N17 | N16 | C19 | C18 | 4.3° | 0.1° |
| N16 | N17 | C20 | C18 | 2.4° | 0.0° |
| N16 | N17 | C21 | C22 | 14.6° | 95.0° |
| N16 | N17 | C21 | C23 | 138.3° | 147.8° |
| N16 | N17 | C20 | H6 | 177.6° | 179.9° |
| N16 | N17 | C21 | H7 | 103.5° | 26.5° |
| C19 | N16 | N17 | C20 | 4.2° | 0.0° |
| C19 | N16 | N17 | C21 | 177.3° | 180.0° |
| N16 | C19 | C18 | C20 | 2.8° | 0.1° |
| N16 | C19 | C18 | H5 | 177.2° | 179.8° |
| N16 | C19 | N14 | H22 | 14.2° | 0.1° |
| N17 | C20 | C18 | C19 | 0.3° | 0.1° |
| N17 | C20 | C18 | H6 | 180.0° | 179.9° |
| C20 | N17 | C21 | C22 | 163.7° | 85.0° |
| C20 | N17 | C21 | C23 | 40.0° | 32.2° |
| N17 | C20 | C18 | H5 | 179.7° | 179.8° |
| C20 | N17 | C21 | H7 | 78.2° | 153.5° |
| C21 | N17 | C20 | C18 | 179.2° | 180.0° |
| N17 | C21 | C22 | C23 | 126.1° | 119.3° |
| N17 | C21 | C22 | H7 | 118.9° | 121.4° |
| N17 | C21 | C23 | H7 | 118.9° | 121.4° |
| N17 | C21 | C22 | C25 | 100.6° | 119.3° |
| N17 | C21 | C23 | C24 | 105.6° | 142.9° |
| C21 | N17 | C20 | H6 | 0.8° | 0.1° |
| N17 | C21 | C22 | H8 | 140.3° | 121.4° |
| N17 | C21 | C22 | H9 | 18.4° | 0.0° |
| N17 | C21 | C23 | H10 | 13.5° | 24.3° |
| N17 | C21 | C23 | H11 | 135.3° | 98.4° |
| C19 | C18 | C20 | H5 | 180.0° | 179.8° |
| C19 | C18 | C20 | H6 | 179.7° | 179.9° |
| C18 | C19 | N14 | H22 | 164.1° | 180.0° |
| C22 | C21 | C23 | H7 | 114.9° | 119.3° |
| C21 | C22 | C25 | H8 | 119.1° | 119.3° |
| C21 | C22 | C25 | H9 | 119.1° | 119.3° |
| C22 | C21 | C23 | C24 | 20.6° | 23.6° |
| C21 | C22 | C25 | C24 | 20.2° | 23.6° |
| C21 | C22 | H8 | H9 | 122.6° | 121.4° |
| C22 | C21 | C23 | H10 | 139.7° | 95.0° |
| C22 | C21 | C23 | H11 | 98.6° | 142.3° |
| C21 | C22 | C25 | H14 | 140.0° | 142.3° |
| C21 | C22 | C25 | H15 | 99.6° | 95.0° |
| C23 | C21 | C22 | C25 | 25.5° | 0.0° |
| C21 | C23 | C24 | H10 | 119.1° | 118.7° |
| C21 | C23 | C24 | H11 | 119.1° | 118.7° |
| C21 | C23 | C24 | C25 | 7.8° | 37.9° |
| C23 | C21 | C22 | H8 | 93.6° | 119.3° |
| C23 | C21 | C22 | H9 | 144.5° | 119.3° |
| C21 | C23 | H10 | H11 | 122.5° | 122.7° |
| C21 | C23 | C24 | H12 | 112.2° | 156.3° |
| C21 | C23 | C24 | H13 | 127.7° | 80.4° |
| C22 | C25 | C24 | C23 | 8.1° | 37.9° |
| C22 | C25 | C24 | H14 | 119.8° | 118.7° |
| C22 | C25 | C24 | H15 | 119.8° | 118.7° |
| C25 | C22 | C21 | H7 | 140.5° | 119.3° |
| C25 | C22 | H8 | H9 | 122.6° | 121.4° |
| C22 | C25 | C24 | H12 | 128.0° | 156.3° |
| C22 | C25 | C24 | H13 | 111.9° | 80.3° |
| C22 | C25 | H14 | H15 | 120.6° | 122.7° |
| C23 | C24 | C25 | H12 | 120.0° | 118.3° |
| C23 | C24 | C25 | H13 | 120.0° | 118.2° |
| C24 | C23 | C21 | H7 | 135.5° | 95.7° |
| C24 | C23 | H10 | H11 | 122.5° | 122.5° |
| C23 | C24 | H12 | H13 | 120.2° | 123.3° |
| C23 | C24 | C25 | H14 | 127.9° | 156.7° |
| C23 | C24 | C25 | H15 | 111.8° | 80.8° |
| C24 | C25 | C22 | H8 | 99.0° | 95.7° |
| C24 | C25 | C22 | H9 | 139.2° | 142.9° |
| C25 | C24 | C23 | H10 | 126.9° | 80.8° |
| C25 | C24 | C23 | H11 | 111.4° | 156.6° |
| C25 | C24 | H12 | H13 | 120.1° | 123.4° |
| C24 | C25 | H14 | H15 | 120.5° | 122.5° |
| H1 | C10 | C11 | H3 | 132.2° | 107.8° |
| H1 | C10 | C11 | H4 | 4.3° | 23.5° |
| H1 | C10 | C9 | H17 | 4.1° | 23.6° |
| H1 | C10 | C9 | H18 | 132.2° | 107.8° |
| H2 | C10 | C11 | H3 | 4.9° | 23.5° |
| H2 | C10 | C11 | H4 | 123.0° | 154.7° |
| H2 | C10 | C9 | H17 | 123.2° | 155.0° |
| H2 | C10 | C9 | H18 | 5.0° | 23.5° |
| H5 | C18 | C20 | H6 | 0.3° | 0.1° |
| H7 | C21 | C22 | H8 | 21.4° | 0.0° |
| H7 | C21 | C22 | H9 | 100.5° | 121.4° |
| H7 | C21 | C23 | H10 | 105.3° | 145.6° |
| H7 | C21 | C23 | H11 | 16.4° | 23.0° |
| H8 | C22 | C25 | H14 | 20.8° | 23.0° |
| H8 | C22 | C25 | H15 | 141.2° | 145.7° |
| H9 | C22 | C25 | H14 | 101.0° | 98.4° |
| H9 | C22 | C25 | H15 | 19.4° | 24.2° |
| H10 | C23 | C24 | H12 | 7.0° | 37.6° |
| H10 | C23 | C24 | H13 | 113.2° | 160.9° |
| H11 | C23 | C24 | H12 | 128.7° | 85.0° |
| H11 | C23 | C24 | H13 | 8.6° | 38.3° |
| H12 | C24 | C25 | H14 | 112.2° | 85.0° |
| H12 | C24 | C25 | H15 | 8.2° | 37.6° |
| H13 | C24 | C25 | H14 | 7.9° | 38.4° |
| H13 | C24 | C25 | H15 | 128.3° | 161.0° |
| H19 | C12 | H20 | H21 | 120.0° | 120.1° |
