IQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | C4 | sing | 1.48Å | 1.50Å | |
| C1 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| N2 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | C5 | sing | 1.48Å | 1.53Å | |
| C3 | O15 | doub | 1.22Å | 1.25Å | |
| C3 | N9 | sing | 1.35Å | 1.38Å | |
| C4 | O16 | doub | 1.22Å | 1.23Å | |
| C4 | N6 | sing | 1.35Å | 1.37Å | |
| C5 | C8 | doub | 1.41Å | 1.45Å | Aromatic |
| C5 | C25 | sing | 1.40Å | 1.42Å | Aromatic |
| N6 | C8 | sing | 1.39Å | 1.43Å | |
| C7 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | N12 | sing | 1.39Å | 1.40Å | |
| C8 | C24 | sing | 1.39Å | 1.42Å | Aromatic |
| N9 | C28 | sing | 1.47Å | 1.51Å | |
| N9 | C29 | sing | 1.47Å | 1.49Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | C14 | sing | 1.53Å | 1.57Å | |
| N12 | C20 | sing | 1.40Å | 1.41Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| N17 | C23 | doub | 1.32Å | 1.35Å | Aromatic |
| N17 | C26 | sing | 1.32Å | 1.32Å | Aromatic |
| N18 | C23 | sing | 1.32Å | 1.32Å | Aromatic |
| N18 | C27 | doub | 1.32Å | 1.34Å | Aromatic |
| C19 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
| C20 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| N21 | C30 | sing | 1.32Å | 1.33Å | Aromatic |
| N21 | C24 | doub | 1.32Å | 1.33Å | Aromatic |
| C25 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C31 | sing | 1.55Å | 1.55Å | |
| C29 | C32 | sing | 1.54Å | 1.55Å | |
| C31 | C32 | sing | 1.55Å | 1.57Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C25 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å | |
| N12 | H14 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C32 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C4 | 122.2° | 119.8° |
| C7 | C1 | N2 | 119.8° | 120.4° |
| C1 | C7 | C19 | 116.4° | 118.9° |
| C1 | C7 | N12 | 119.6° | 120.6° |
| C4 | C1 | N2 | 118.0° | 119.8° |
| C1 | C4 | O16 | 121.0° | 120.0° |
| C1 | C4 | N6 | 116.7° | 120.0° |
| C1 | N2 | C10 | 125.6° | 121.7° |
| N2 | C10 | C11 | 117.7° | 119.4° |
| N2 | C10 | C22 | 118.1° | 121.1° |
| C5 | C3 | O15 | 120.6° | 120.0° |
| C5 | C3 | N9 | 122.9° | 120.0° |
| C3 | C5 | C8 | 124.7° | 121.0° |
| C3 | C5 | C25 | 119.1° | 121.0° |
| O15 | C3 | N9 | 116.4° | 120.0° |
| C3 | N9 | C28 | 124.8° | 125.6° |
| C3 | N9 | C29 | 126.0° | 125.7° |
| O16 | C4 | N6 | 122.4° | 120.0° |
| C4 | N6 | C8 | 128.4° | 120.0° |
| C4 | N6 | H13 | 115.8° | 120.1° |
| C8 | C5 | C25 | 116.1° | 118.1° |
| C5 | C8 | N6 | 121.4° | 120.6° |
| C5 | C8 | C24 | 118.5° | 118.8° |
| C5 | C25 | C30 | 121.5° | 119.1° |
| C5 | C25 | H8 | 119.2° | 120.5° |
| N6 | C8 | C24 | 120.1° | 120.6° |
| C8 | N6 | H13 | 115.8° | 119.9° |
| C19 | C7 | N12 | 123.9° | 120.6° |
| C7 | C19 | C22 | 121.2° | 118.4° |
| C7 | C19 | H4 | 119.4° | 120.8° |
| C7 | N12 | C20 | 123.7° | 120.0° |
| C7 | N12 | H14 | 118.1° | 119.9° |
| C8 | C24 | N21 | 121.1° | 120.8° |
| C8 | C24 | H7 | 119.4° | 119.6° |
| C28 | N9 | C29 | 109.2° | 108.7° |
| N9 | C28 | C31 | 105.3° | 104.8° |
| N9 | C28 | H11 | 110.5° | 110.4° |
| N9 | C28 | H12 | 110.5° | 110.5° |
| N9 | C29 | C32 | 101.1° | 107.3° |
| N9 | C29 | H17 | 111.5° | 109.9° |
| N9 | C29 | H18 | 111.5° | 109.9° |
| C11 | C10 | C22 | 124.1° | 119.4° |
| C10 | C11 | C13 | 118.0° | 117.5° |
| C10 | C11 | C14 | 121.6° | 117.5° |
| C10 | C11 | H1 | 115.9° | 115.6° |
| C10 | C22 | C19 | 118.8° | 119.5° |
| C10 | C22 | H5 | 120.6° | 120.2° |
| C13 | C11 | C14 | 58.1° | 60.0° |
| C11 | C13 | C14 | 62.0° | 60.0° |
| C13 | C11 | H1 | 115.7° | 117.5° |
| C11 | C13 | H2 | 119.7° | 117.5° |
| C11 | C13 | H3 | 119.6° | 117.5° |
| C11 | C14 | C13 | 59.8° | 60.0° |
| C14 | C11 | H1 | 115.2° | 117.5° |
| C11 | C14 | H15 | 120.0° | 117.5° |
| C11 | C14 | H16 | 120.0° | 117.5° |
| N12 | C20 | C27 | 122.2° | 120.9° |
| N12 | C20 | C26 | 119.5° | 120.8° |
| C20 | N12 | H14 | 118.2° | 120.0° |
| C14 | C13 | H2 | 119.6° | 117.5° |
| C14 | C13 | H3 | 119.7° | 117.5° |
| C13 | C14 | H15 | 120.0° | 117.5° |
| C13 | C14 | H16 | 120.0° | 117.5° |
| C23 | N17 | C26 | 122.8° | 120.9° |
| N17 | C23 | N18 | 123.2° | 121.9° |
| N17 | C23 | H6 | 118.4° | 119.0° |
| N17 | C26 | C20 | 116.9° | 119.0° |
| N17 | C26 | H9 | 121.6° | 120.5° |
| C23 | N18 | C27 | 117.2° | 120.9° |
| N18 | C23 | H6 | 118.4° | 119.0° |
| N18 | C27 | C20 | 121.7° | 119.0° |
| N18 | C27 | H10 | 119.2° | 120.5° |
| C22 | C19 | H4 | 119.4° | 120.8° |
| C19 | C22 | H5 | 120.6° | 120.3° |
| C27 | C20 | C26 | 118.4° | 118.3° |
| C20 | C27 | H10 | 119.2° | 120.5° |
| C20 | C26 | H9 | 121.6° | 120.5° |
| C30 | N21 | C24 | 122.7° | 122.2° |
| N21 | C30 | C25 | 120.2° | 121.1° |
| N21 | C30 | H19 | 119.9° | 119.4° |
| N21 | C24 | H7 | 119.4° | 119.6° |
| C30 | C25 | H8 | 119.3° | 120.4° |
| C25 | C30 | H19 | 119.9° | 119.4° |
| C28 | C31 | C32 | 101.4° | 101.6° |
| C31 | C28 | H11 | 110.5° | 110.4° |
| C31 | C28 | H12 | 110.5° | 110.4° |
| C28 | C31 | H20 | 111.4° | 111.0° |
| C28 | C31 | H21 | 111.4° | 111.0° |
| C29 | C32 | C31 | 101.6° | 103.0° |
| C32 | C29 | H17 | 111.5° | 109.9° |
| C32 | C29 | H18 | 111.5° | 109.9° |
| C29 | C32 | H22 | 111.4° | 110.7° |
| C29 | C32 | H23 | 111.4° | 110.8° |
| C32 | C31 | H20 | 111.4° | 111.0° |
| C32 | C31 | H21 | 111.5° | 111.0° |
| C31 | C32 | H22 | 111.4° | 110.7° |
| C31 | C32 | H23 | 111.4° | 110.7° |
| H2 | C13 | H3 | 109.5° | 115.5° |
| H11 | C28 | H12 | 109.5° | 110.4° |
| H15 | C14 | H16 | 109.5° | 115.6° |
| H17 | C29 | H18 | 109.5° | 110.0° |
| H20 | C31 | H21 | 109.5° | 110.9° |
| H22 | C32 | H23 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C4 | N2 | 179.5° | 179.7° |
| C7 | C1 | N2 | C10 | 1.5° | 0.0° |
| C7 | C1 | C4 | O16 | 12.0° | 6.2° |
| C7 | C1 | C4 | N6 | 166.9° | 173.7° |
| C1 | C7 | C19 | N12 | 179.2° | 179.9° |
| C1 | C7 | N12 | C20 | 159.4° | 80.5° |
| C1 | C7 | C19 | C22 | 0.1° | 0.2° |
| C1 | C7 | C19 | H4 | 179.9° | 179.7° |
| C1 | C7 | N12 | H14 | 20.6° | 99.5° |
| C4 | C1 | N2 | C10 | 178.0° | 179.8° |
| C1 | C4 | O16 | N6 | 178.8° | 179.9° |
| C1 | C4 | N6 | C8 | 179.9° | 173.8° |
| C4 | C1 | C7 | C19 | 179.3° | 180.0° |
| C4 | C1 | C7 | N12 | 0.0° | 0.0° |
| C1 | C4 | N6 | H13 | 0.1° | 6.1° |
| N2 | C1 | C4 | O16 | 168.5° | 174.0° |
| N2 | C1 | C4 | N6 | 12.7° | 6.0° |
| N2 | C1 | C7 | C19 | 0.2° | 0.3° |
| N2 | C1 | C7 | N12 | 179.5° | 179.7° |
| C1 | N2 | C10 | C11 | 179.5° | 180.0° |
| C1 | N2 | C10 | C22 | 2.4° | 0.2° |
| N2 | C10 | C11 | C22 | 177.0° | 179.8° |
| N2 | C10 | C11 | C13 | 39.5° | 94.8° |
| N2 | C10 | C11 | C14 | 28.5° | 163.4° |
| N2 | C10 | C22 | C19 | 1.9° | 0.2° |
| N2 | C10 | C11 | H1 | 177.0° | 50.9° |
| N2 | C10 | C22 | H5 | 178.1° | 179.7° |
| C5 | C3 | O15 | N9 | 176.5° | 179.9° |
| C3 | C5 | C8 | C25 | 176.9° | 180.0° |
| C3 | C5 | C8 | N6 | 2.9° | 0.1° |
| C3 | C5 | C8 | C24 | 176.8° | 179.9° |
| C5 | C3 | N9 | C28 | 179.3° | 175.2° |
| C5 | C3 | N9 | C29 | 3.6° | 4.7° |
| C3 | C5 | C25 | C30 | 177.3° | 179.8° |
| C3 | C5 | C25 | H8 | 2.7° | 0.0° |
| O15 | C3 | C5 | C8 | 38.2° | 43.1° |
| O15 | C3 | C5 | C25 | 138.5° | 137.0° |
| O15 | C3 | N9 | C28 | 2.8° | 4.9° |
| O15 | C3 | N9 | C29 | 180.0° | 175.2° |
| N9 | C3 | C5 | C8 | 145.5° | 137.0° |
| N9 | C3 | C5 | C25 | 37.8° | 43.0° |
| C3 | N9 | C28 | C29 | 177.6° | 179.9° |
| C3 | N9 | C28 | C31 | 174.3° | 155.8° |
| C3 | N9 | C29 | C32 | 147.5° | 178.9° |
| C3 | N9 | C28 | H11 | 66.4° | 37.0° |
| C3 | N9 | C28 | H12 | 54.9° | 85.3° |
| C3 | N9 | C29 | H17 | 28.8° | 61.7° |
| C3 | N9 | C29 | H18 | 93.9° | 59.4° |
| O16 | C4 | N6 | C8 | 1.1° | 6.3° |
| O16 | C4 | N6 | H13 | 178.9° | 173.8° |
| C4 | N6 | C8 | C5 | 157.9° | 160.0° |
| C4 | N6 | C8 | H13 | 180.0° | 179.9° |
| C4 | N6 | C8 | C24 | 22.3° | 20.0° |
| C5 | C8 | N6 | C24 | 179.8° | 180.0° |
| C5 | C8 | C24 | N21 | 0.1° | 0.3° |
| C8 | C5 | C25 | C30 | 0.2° | 0.2° |
| C5 | C8 | C24 | H7 | 179.9° | 180.0° |
| C8 | C5 | C25 | H8 | 179.8° | 180.0° |
| C5 | C8 | N6 | H13 | 22.1° | 20.1° |
| C25 | C5 | C8 | N6 | 179.8° | 180.0° |
| C25 | C5 | C8 | C24 | 0.0° | 0.0° |
| C5 | C25 | C30 | N21 | 0.4° | 0.2° |
| C5 | C25 | C30 | H8 | 180.0° | 179.8° |
| C5 | C25 | C30 | H19 | 179.7° | 180.0° |
| N6 | C8 | C24 | N21 | 179.9° | 179.7° |
| N6 | C8 | C24 | H7 | 0.1° | 0.0° |
| C7 | C19 | C22 | C10 | 0.7° | 0.0° |
| C19 | C7 | N12 | C20 | 21.4° | 99.4° |
| C7 | C19 | C22 | H4 | 180.0° | 180.0° |
| C7 | C19 | C22 | H5 | 179.2° | 180.0° |
| C19 | C7 | N12 | H14 | 158.6° | 80.6° |
| C7 | N12 | C20 | H14 | 180.0° | 180.0° |
| N12 | C7 | C19 | C22 | 179.1° | 179.7° |
| C7 | N12 | C20 | C27 | 176.2° | 179.0° |
| C7 | N12 | C20 | C26 | 2.8° | 0.7° |
| N12 | C7 | C19 | H4 | 0.9° | 0.3° |
| C8 | C24 | N21 | C30 | 0.0° | 0.3° |
| C8 | C24 | N21 | H7 | 180.0° | 179.7° |
| C24 | C8 | N6 | H13 | 157.7° | 159.9° |
| N9 | C28 | C31 | H11 | 119.4° | 118.8° |
| N9 | C28 | C31 | H12 | 119.3° | 118.9° |
| C28 | N9 | C29 | C32 | 30.1° | 1.0° |
| N9 | C28 | C31 | C32 | 24.4° | 37.0° |
| N9 | C28 | H11 | H12 | 121.9° | 122.4° |
| C28 | N9 | C29 | H17 | 148.8° | 118.4° |
| C28 | N9 | C29 | H18 | 88.5° | 120.5° |
| N9 | C28 | C31 | H20 | 94.2° | 81.1° |
| N9 | C28 | C31 | H21 | 143.1° | 155.1° |
| C29 | N9 | C28 | C31 | 3.3° | 24.1° |
| N9 | C29 | C32 | H17 | 118.6° | 119.4° |
| N9 | C29 | C32 | H18 | 118.6° | 119.4° |
| N9 | C29 | C32 | C31 | 44.7° | 22.2° |
| C29 | N9 | C28 | H11 | 116.0° | 142.9° |
| C29 | N9 | C28 | H12 | 122.7° | 94.8° |
| N9 | C29 | H17 | H18 | 123.9° | 121.1° |
| N9 | C29 | C32 | H22 | 74.1° | 96.2° |
| N9 | C29 | C32 | H23 | 163.4° | 140.6° |
| C10 | C11 | C13 | C14 | 111.5° | 107.5° |
| C10 | C11 | C13 | H1 | 143.6° | 145.0° |
| C10 | C11 | C14 | H1 | 148.7° | 145.1° |
| C11 | C10 | C22 | C19 | 178.9° | 180.0° |
| C10 | C11 | C13 | H2 | 138.5° | 145.0° |
| C10 | C11 | C13 | H3 | 1.5° | 0.0° |
| C11 | C10 | C22 | H5 | 1.1° | 0.1° |
| C10 | C11 | C14 | H15 | 3.9° | 0.0° |
| C10 | C11 | C14 | H16 | 145.0° | 145.1° |
| C22 | C10 | C11 | C13 | 143.6° | 85.0° |
| C22 | C10 | C11 | C14 | 148.4° | 16.4° |
| C10 | C22 | C19 | H5 | 180.0° | 180.0° |
| C22 | C10 | C11 | H1 | 0.0° | 129.3° |
| C10 | C22 | C19 | H4 | 179.2° | 180.0° |
| C13 | C11 | C14 | H1 | 105.8° | 107.5° |
| C11 | C13 | C14 | H2 | 110.0° | 107.5° |
| C11 | C13 | C14 | H3 | 110.0° | 107.5° |
| C11 | C13 | H2 | H3 | 143.6° | 145.7° |
| C13 | C11 | C14 | H15 | 109.4° | 107.5° |
| C13 | C11 | C14 | H16 | 109.4° | 107.5° |
| C11 | C14 | H15 | H16 | 144.8° | 145.7° |
| N12 | C20 | C26 | N17 | 179.7° | 179.8° |
| N12 | C20 | C27 | N18 | 179.4° | 179.7° |
| N12 | C20 | C27 | C26 | 179.0° | 179.7° |
| N12 | C20 | C26 | H9 | 0.3° | 0.4° |
| N12 | C20 | C27 | H10 | 0.6° | 0.2° |
| C14 | C13 | H2 | H3 | 143.6° | 145.6° |
| C13 | C14 | H15 | H16 | 144.8° | 145.7° |
| N17 | C23 | N18 | H6 | 180.0° | 179.9° |
| N17 | C23 | N18 | C27 | 0.6° | 0.0° |
| C23 | N17 | C26 | C20 | 1.3° | 0.1° |
| C23 | N17 | C26 | H9 | 178.7° | 180.0° |
| C26 | N17 | C23 | N18 | 0.4° | 0.1° |
| N17 | C26 | C20 | C27 | 1.3° | 0.1° |
| N17 | C26 | C20 | H9 | 180.0° | 179.9° |
| C26 | N17 | C23 | H6 | 179.6° | 180.0° |
| C23 | N18 | C27 | C20 | 0.5° | 0.0° |
| C23 | N18 | C27 | H10 | 179.5° | 180.0° |
| N18 | C27 | C20 | H10 | 180.0° | 179.9° |
| N18 | C27 | C20 | C26 | 0.4° | 0.0° |
| C27 | N18 | C23 | H6 | 179.5° | 179.9° |
| C27 | C20 | C26 | H9 | 178.7° | 179.9° |
| C27 | C20 | N12 | H14 | 3.8° | 0.9° |
| C26 | C20 | C27 | H10 | 179.6° | 179.9° |
| C26 | C20 | N12 | H14 | 177.2° | 179.4° |
| N21 | C30 | C25 | H19 | 180.0° | 179.8° |
| C30 | N21 | C24 | H7 | 180.0° | 179.9° |
| N21 | C30 | C25 | H8 | 179.6° | 180.0° |
| C24 | N21 | C30 | C25 | 0.2° | 0.1° |
| C24 | N21 | C30 | H19 | 179.8° | 179.8° |
| C28 | C31 | C32 | C29 | 42.7° | 35.5° |
| C28 | C31 | C32 | H20 | 118.7° | 118.1° |
| C28 | C31 | C32 | H21 | 118.7° | 118.0° |
| C31 | C28 | H11 | H12 | 121.9° | 122.2° |
| C28 | C31 | H20 | H21 | 123.7° | 123.9° |
| C28 | C31 | C32 | H22 | 76.0° | 82.9° |
| C28 | C31 | C32 | H23 | 161.4° | 153.9° |
| C29 | C32 | C31 | H22 | 118.7° | 118.4° |
| C29 | C32 | C31 | H23 | 118.7° | 118.4° |
| C32 | C29 | H17 | H18 | 123.9° | 121.1° |
| C29 | C32 | C31 | H20 | 76.0° | 82.6° |
| C29 | C32 | C31 | H21 | 161.4° | 153.6° |
| C29 | C32 | H22 | H23 | 123.7° | 123.3° |
| C32 | C31 | C28 | H11 | 143.8° | 155.8° |
| C32 | C31 | C28 | H12 | 94.9° | 81.9° |
| C31 | C32 | C29 | H17 | 163.3° | 141.6° |
| C31 | C32 | C29 | H18 | 74.0° | 97.2° |
| C32 | C31 | H20 | H21 | 123.8° | 124.0° |
| C31 | C32 | H22 | H23 | 123.7° | 123.2° |
| H1 | C11 | C13 | H2 | 5.2° | 0.0° |
| H1 | C11 | C13 | H3 | 145.1° | 145.0° |
| H1 | C11 | C14 | H15 | 144.8° | 145.0° |
| H1 | C11 | C14 | H16 | 3.6° | 0.0° |
| H2 | C13 | C14 | H15 | 140.5° | 145.0° |
| H2 | C13 | C14 | H16 | 0.6° | 0.1° |
| H3 | C13 | C14 | H15 | 0.6° | 0.0° |
| H3 | C13 | C14 | H16 | 140.6° | 145.0° |
| H4 | C19 | C22 | H5 | 0.8° | 0.0° |
| H8 | C25 | C30 | H19 | 0.3° | 0.2° |
| H11 | C28 | C31 | H20 | 25.1° | 37.7° |
| H11 | C28 | C31 | H21 | 97.5° | 86.1° |
| H12 | C28 | C31 | H20 | 146.4° | 160.0° |
| H12 | C28 | C31 | H21 | 23.8° | 36.1° |
| H17 | C29 | C32 | H22 | 44.6° | 23.2° |
| H17 | C29 | C32 | H23 | 78.0° | 100.0° |
| H18 | C29 | C32 | H22 | 167.3° | 144.4° |
| H18 | C29 | C32 | H23 | 44.7° | 21.1° |
| H20 | C31 | C32 | H22 | 165.3° | 159.1° |
| H20 | C31 | C32 | H23 | 42.7° | 35.8° |
| H21 | C31 | C32 | H22 | 42.7° | 35.2° |
| H21 | C31 | C32 | H23 | 79.9° | 88.0° |
