KQP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | C02 | sing | 1.43Å | 1.46Å | |
| C02 | C03 | sing | 1.53Å | 1.55Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C02 | C05 | sing | 1.51Å | 1.53Å | |
| C10 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C11 | sing | 1.48Å | 1.46Å | |
| C06 | C07 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C17 | sing | 1.39Å | 1.36Å | Aromatic |
| CL14 | C13 | sing | 1.74Å | 1.82Å | |
| C13 | C15 | doub | 1.38Å | 1.36Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.44Å | Aromatic |
| N23 | C22 | doub | 1.29Å | 1.27Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| N24 | C22 | sing | 1.37Å | 1.46Å | |
| C16 | C18 | sing | 1.51Å | 1.47Å | |
| C22 | C18 | sing | 1.51Å | 1.55Å | |
| C18 | C21 | sing | 1.54Å | 1.47Å | |
| C18 | C19 | sing | 1.54Å | 1.47Å | |
| C21 | C20 | sing | 1.54Å | 1.52Å | |
| C19 | C20 | sing | 1.54Å | 1.52Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.08Å | 1.08Å | |
| C07 | H15 | sing | 1.08Å | 1.08Å | |
| C09 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| N23 | H20 | sing | 0.97Å | 1.00Å | |
| N24 | H21 | sing | 0.97Å | 1.00Å | |
| N24 | H22 | sing | 0.97Å | 1.00Å | |
| O04 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | C02 | C03 | 110.1° | 109.5° |
| O04 | C02 | C01 | 107.7° | 109.5° |
| O04 | C02 | C05 | 109.3° | 109.5° |
| C02 | O04 | H23 | 109.5° | 114.0° |
| C03 | C02 | C01 | 110.2° | 109.5° |
| C03 | C02 | C05 | 111.1° | 109.5° |
| C02 | C03 | H11 | 109.5° | 109.4° |
| C02 | C03 | H12 | 109.5° | 109.5° |
| C02 | C03 | H13 | 109.5° | 109.5° |
| C01 | C02 | C05 | 108.3° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.4° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C05 | C10 | 119.9° | 119.9° |
| C02 | C05 | C06 | 119.9° | 119.9° |
| C05 | C10 | C09 | 120.4° | 120.1° |
| C10 | C05 | C06 | 120.2° | 120.3° |
| C05 | C10 | H1 | 119.8° | 120.0° |
| C10 | C09 | C08 | 119.2° | 119.9° |
| C09 | C10 | H1 | 119.8° | 119.9° |
| C10 | C09 | H16 | 120.4° | 120.1° |
| C05 | C06 | C07 | 119.4° | 120.1° |
| C05 | C06 | H14 | 120.3° | 120.0° |
| C09 | C08 | C07 | 120.4° | 119.8° |
| C09 | C08 | C11 | 121.2° | 120.1° |
| C08 | C09 | H16 | 120.4° | 120.0° |
| C07 | C08 | C11 | 118.2° | 120.1° |
| C08 | C07 | C06 | 120.4° | 119.9° |
| C08 | C07 | H15 | 119.8° | 120.1° |
| C08 | C11 | C12 | 118.5° | 120.1° |
| C08 | C11 | C17 | 120.8° | 120.1° |
| C07 | C06 | H14 | 120.3° | 119.9° |
| C06 | C07 | H15 | 119.8° | 120.0° |
| C11 | C12 | C13 | 118.9° | 119.8° |
| C12 | C11 | C17 | 120.5° | 119.8° |
| C11 | C12 | H17 | 120.5° | 120.1° |
| C12 | C13 | CL14 | 122.9° | 120.0° |
| C12 | C13 | C15 | 120.9° | 120.1° |
| C13 | C12 | H17 | 120.5° | 120.0° |
| C11 | C17 | C16 | 119.4° | 119.9° |
| C11 | C17 | H3 | 120.3° | 120.0° |
| CL14 | C13 | C15 | 116.2° | 119.9° |
| C13 | C15 | C16 | 120.4° | 120.2° |
| C13 | C15 | H2 | 119.8° | 119.9° |
| C17 | C16 | C15 | 119.7° | 120.2° |
| C17 | C16 | C18 | 123.7° | 120.0° |
| C16 | C17 | H3 | 120.3° | 120.1° |
| N23 | C22 | N24 | 119.0° | 120.0° |
| N23 | C22 | C18 | 120.6° | 120.0° |
| C22 | N23 | H20 | 112.0° | 120.0° |
| C15 | C16 | C18 | 116.2° | 119.9° |
| C16 | C15 | H2 | 119.8° | 119.9° |
| N24 | C22 | C18 | 120.4° | 120.0° |
| C22 | N24 | H21 | 120.0° | 120.0° |
| C22 | N24 | H22 | 120.0° | 120.1° |
| C16 | C18 | C22 | 98.5° | 112.8° |
| C16 | C18 | C21 | 131.9° | 113.6° |
| C16 | C18 | C19 | 129.3° | 113.6° |
| C22 | C18 | C21 | 95.5° | 113.6° |
| C22 | C18 | C19 | 97.5° | 113.7° |
| C21 | C18 | C19 | 93.6° | 87.1° |
| C18 | C21 | C20 | 81.7° | 87.1° |
| C18 | C21 | H6 | 115.9° | 113.6° |
| C18 | C21 | H7 | 115.9° | 113.7° |
| C18 | C19 | C20 | 81.6° | 87.0° |
| C18 | C19 | H18 | 115.9° | 113.6° |
| C18 | C19 | H19 | 115.9° | 113.6° |
| C21 | C20 | C19 | 89.6° | 87.1° |
| C21 | C20 | H4 | 114.2° | 113.6° |
| C21 | C20 | H5 | 114.2° | 113.7° |
| C20 | C21 | H6 | 115.9° | 113.6° |
| C20 | C21 | H7 | 115.9° | 113.7° |
| C19 | C20 | H4 | 114.2° | 113.6° |
| C19 | C20 | H5 | 114.2° | 113.6° |
| C20 | C19 | H18 | 115.9° | 113.6° |
| C20 | C19 | H19 | 115.9° | 113.7° |
| H4 | C20 | H5 | 109.5° | 112.9° |
| H6 | C21 | H7 | 109.5° | 112.8° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H10 | 109.4° | 109.4° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H11 | C03 | H12 | 109.5° | 109.5° |
| H11 | C03 | H13 | 109.4° | 109.5° |
| H12 | C03 | H13 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.4° | 112.9° |
| H21 | N24 | H22 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | C02 | C03 | C01 | 118.7° | 120.0° |
| O04 | C02 | C03 | C05 | 121.2° | 120.0° |
| O04 | C02 | C01 | C05 | 118.2° | 120.0° |
| O04 | C02 | C05 | C10 | 6.6° | 30.0° |
| O04 | C02 | C05 | C06 | 174.3° | 150.0° |
| O04 | C02 | C01 | H8 | 180.0° | 60.0° |
| O04 | C02 | C01 | H9 | 60.0° | 60.0° |
| O04 | C02 | C01 | H10 | 60.0° | 180.0° |
| O04 | C02 | C03 | H11 | 180.0° | 180.0° |
| O04 | C02 | C03 | H12 | 60.0° | 60.0° |
| O04 | C02 | C03 | H13 | 60.0° | 60.0° |
| C03 | C02 | C01 | C05 | 121.7° | 120.0° |
| C03 | C02 | C05 | C10 | 128.3° | 150.0° |
| C03 | C02 | C05 | C06 | 52.6° | 30.0° |
| C03 | C02 | C01 | H8 | 59.9° | 59.9° |
| C03 | C02 | C01 | H9 | 179.9° | 180.0° |
| C03 | C02 | C01 | H10 | 60.1° | 60.0° |
| C02 | C03 | H11 | H12 | 120.0° | 120.0° |
| C02 | C03 | H11 | H13 | 120.0° | 120.0° |
| C02 | C03 | H12 | H13 | 120.0° | 120.0° |
| C03 | C02 | O04 | H23 | 180.0° | 60.0° |
| C01 | C02 | C05 | C10 | 110.5° | 90.0° |
| C01 | C02 | C05 | C06 | 68.5° | 90.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C01 | C02 | C03 | H11 | 61.3° | 60.0° |
| C01 | C02 | C03 | H12 | 58.7° | 180.0° |
| C01 | C02 | C03 | H13 | 178.7° | 60.0° |
| C01 | C02 | O04 | H23 | 59.8° | 60.0° |
| C02 | C05 | C10 | C06 | 179.1° | 179.9° |
| C02 | C05 | C10 | C09 | 179.3° | 180.0° |
| C02 | C05 | C06 | C07 | 179.2° | 180.0° |
| C02 | C05 | C10 | H1 | 0.7° | 0.2° |
| C05 | C02 | C01 | H8 | 61.8° | 180.0° |
| C05 | C02 | C01 | H9 | 58.2° | 60.0° |
| C05 | C02 | C01 | H10 | 178.2° | 60.0° |
| C05 | C02 | C03 | H11 | 58.7° | 60.0° |
| C05 | C02 | C03 | H12 | 178.7° | 60.0° |
| C05 | C02 | C03 | H13 | 61.3° | 180.0° |
| C02 | C05 | C06 | H14 | 0.8° | 0.1° |
| C05 | C02 | O04 | H23 | 57.7° | 180.0° |
| C05 | C10 | C09 | H1 | 180.0° | 179.8° |
| C05 | C10 | C09 | C08 | 1.0° | 0.0° |
| C10 | C05 | C06 | C07 | 0.1° | 0.1° |
| C10 | C05 | C06 | H14 | 179.9° | 180.0° |
| C05 | C10 | C09 | H16 | 179.0° | 180.0° |
| C09 | C10 | C05 | C06 | 0.2° | 0.1° |
| C10 | C09 | C08 | H16 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 2.3° | 0.0° |
| C10 | C09 | C08 | C11 | 177.3° | 180.0° |
| C05 | C06 | C07 | C08 | 1.2° | 0.0° |
| C05 | C06 | C07 | H14 | 180.0° | 179.9° |
| C06 | C05 | C10 | H1 | 179.8° | 179.7° |
| C05 | C06 | C07 | H15 | 178.8° | 179.9° |
| C09 | C08 | C07 | C11 | 175.1° | 180.0° |
| C09 | C08 | C07 | C06 | 2.4° | 0.0° |
| C09 | C08 | C11 | C12 | 35.3° | 180.0° |
| C09 | C08 | C11 | C17 | 150.3° | 0.0° |
| C08 | C09 | C10 | H1 | 179.0° | 179.7° |
| C09 | C08 | C07 | H15 | 177.6° | 180.0° |
| C08 | C07 | C06 | H15 | 180.0° | 180.0° |
| C07 | C08 | C11 | C12 | 139.7° | 0.0° |
| C07 | C08 | C11 | C17 | 34.7° | 180.0° |
| C08 | C07 | C06 | H14 | 178.8° | 180.0° |
| C07 | C08 | C09 | H16 | 177.7° | 179.9° |
| C11 | C08 | C07 | C06 | 177.5° | 180.0° |
| C08 | C11 | C12 | C17 | 174.4° | 180.0° |
| C08 | C11 | C12 | C13 | 177.7° | 179.9° |
| C08 | C11 | C17 | C16 | 179.0° | 180.0° |
| C08 | C11 | C17 | H3 | 1.0° | 0.0° |
| C11 | C08 | C07 | H15 | 2.5° | 0.0° |
| C11 | C08 | C09 | H16 | 2.7° | 0.1° |
| C08 | C11 | C12 | H17 | 2.3° | 0.0° |
| C11 | C12 | C13 | H17 | 180.0° | 179.9° |
| C11 | C12 | C13 | CL14 | 179.2° | 179.7° |
| C11 | C12 | C13 | C15 | 1.7° | 0.1° |
| C12 | C11 | C17 | C16 | 4.7° | 0.0° |
| C12 | C11 | C17 | H3 | 175.3° | 180.0° |
| C13 | C12 | C11 | C17 | 3.3° | 0.1° |
| C12 | C13 | CL14 | C15 | 179.1° | 179.6° |
| C12 | C13 | C15 | C16 | 1.8° | 0.1° |
| C12 | C13 | C15 | H2 | 178.3° | 180.0° |
| C11 | C17 | C16 | H3 | 180.0° | 180.0° |
| C11 | C17 | C16 | C15 | 4.7° | 0.0° |
| C11 | C17 | C16 | C18 | 177.7° | 180.0° |
| C17 | C11 | C12 | H17 | 176.7° | 180.0° |
| CL14 | C13 | C15 | C16 | 179.1° | 179.7° |
| CL14 | C13 | C15 | H2 | 0.9° | 0.4° |
| CL14 | C13 | C12 | H17 | 0.8° | 0.3° |
| C13 | C15 | C16 | C17 | 3.2° | 0.0° |
| C13 | C15 | C16 | H2 | 180.0° | 179.9° |
| C13 | C15 | C16 | C18 | 176.7° | 180.0° |
| C15 | C13 | C12 | H17 | 178.2° | 180.0° |
| C17 | C16 | C15 | C18 | 173.4° | 180.0° |
| C17 | C16 | C18 | C22 | 74.4° | 54.8° |
| C17 | C16 | C18 | C21 | 179.7° | 76.4° |
| C17 | C16 | C18 | C19 | 32.6° | 174.0° |
| C17 | C16 | C15 | H2 | 176.8° | 179.9° |
| N23 | C22 | N24 | C18 | 178.7° | 180.0° |
| N23 | C22 | C18 | C16 | 89.1° | 114.2° |
| N23 | C22 | C18 | C21 | 44.8° | 17.0° |
| N23 | C22 | C18 | C19 | 139.2° | 114.6° |
| N23 | C22 | N24 | H21 | 178.7° | 175.1° |
| N23 | C22 | N24 | H22 | 1.3° | 4.9° |
| C15 | C16 | C18 | C22 | 112.4° | 125.3° |
| C15 | C16 | C18 | C21 | 7.1° | 103.6° |
| C15 | C16 | C18 | C19 | 140.5° | 6.0° |
| C15 | C16 | C17 | H3 | 175.3° | 180.0° |
| N24 | C22 | C18 | C16 | 92.3° | 65.8° |
| N24 | C22 | C18 | C21 | 133.9° | 163.0° |
| N24 | C22 | C18 | C19 | 39.5° | 65.4° |
| N24 | C22 | N23 | H20 | 178.7° | 180.0° |
| C22 | N24 | H21 | H22 | 180.0° | 180.0° |
| C16 | C18 | C22 | C21 | 133.8° | 131.2° |
| C16 | C18 | C22 | C19 | 131.8° | 131.3° |
| C16 | C18 | C21 | C19 | 155.5° | 114.6° |
| C16 | C18 | C21 | C20 | 127.6° | 89.2° |
| C16 | C18 | C19 | C20 | 128.6° | 89.2° |
| C18 | C16 | C15 | H2 | 3.4° | 0.1° |
| C18 | C16 | C17 | H3 | 2.3° | 0.0° |
| C16 | C18 | C21 | H6 | 117.6° | 25.4° |
| C16 | C18 | C21 | H7 | 12.7° | 156.2° |
| C16 | C18 | C19 | H18 | 13.8° | 156.3° |
| C16 | C18 | C19 | H19 | 116.5° | 25.4° |
| C22 | C18 | C21 | C19 | 97.9° | 114.6° |
| C22 | C18 | C21 | C20 | 125.9° | 140.0° |
| C22 | C18 | C19 | C20 | 123.9° | 139.9° |
| C22 | C18 | C21 | H6 | 11.1° | 105.4° |
| C22 | C18 | C21 | H7 | 119.3° | 25.4° |
| C22 | C18 | C19 | H18 | 121.3° | 25.4° |
| C22 | C18 | C19 | H19 | 9.0° | 105.5° |
| C18 | C22 | N23 | H20 | 0.0° | 0.1° |
| C18 | C22 | N24 | H21 | 0.0° | 4.9° |
| C18 | C22 | N24 | H22 | 180.0° | 175.1° |
| C18 | C21 | C20 | H6 | 114.8° | 114.6° |
| C18 | C21 | C20 | H7 | 114.8° | 114.7° |
| C21 | C18 | C19 | C20 | 27.8° | 25.4° |
| C18 | C21 | C20 | H4 | 143.2° | 139.9° |
| C18 | C21 | C20 | H5 | 89.7° | 89.2° |
| C18 | C21 | H6 | H7 | 133.4° | 131.3° |
| C21 | C18 | C19 | H18 | 142.6° | 89.1° |
| C21 | C18 | C19 | H19 | 87.0° | 140.0° |
| C18 | C19 | C20 | H18 | 114.8° | 114.5° |
| C18 | C19 | C20 | H19 | 114.8° | 114.5° |
| C18 | C19 | C20 | H4 | 143.3° | 140.0° |
| C18 | C19 | C20 | H5 | 89.6° | 89.3° |
| C19 | C18 | C21 | H6 | 86.9° | 139.9° |
| C19 | C18 | C21 | H7 | 142.8° | 89.3° |
| C18 | C19 | H18 | H19 | 133.4° | 131.2° |
| C21 | C20 | C19 | H4 | 116.5° | 114.6° |
| C21 | C20 | C19 | H5 | 116.5° | 114.6° |
| C21 | C20 | H4 | H5 | 129.4° | 131.3° |
| C20 | C21 | H6 | H7 | 133.4° | 131.2° |
| C21 | C20 | C19 | H18 | 141.7° | 89.2° |
| C21 | C20 | C19 | H19 | 88.0° | 139.9° |
| C19 | C20 | H4 | H5 | 129.5° | 131.1° |
| C19 | C20 | C21 | H6 | 88.0° | 140.0° |
| C19 | C20 | C21 | H7 | 141.6° | 89.3° |
| C20 | C19 | H18 | H19 | 133.4° | 131.4° |
| H1 | C10 | C09 | H16 | 1.0° | 0.2° |
| H4 | C20 | C21 | H6 | 28.4° | 105.5° |
| H4 | C20 | C21 | H7 | 102.0° | 25.3° |
| H4 | C20 | C19 | H18 | 101.9° | 25.4° |
| H4 | C20 | C19 | H19 | 28.5° | 105.5° |
| H5 | C20 | C21 | H6 | 155.5° | 25.4° |
| H5 | C20 | C21 | H7 | 25.1° | 156.2° |
| H5 | C20 | C19 | H18 | 25.2° | 156.2° |
| H5 | C20 | C19 | H19 | 155.6° | 25.2° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H11 | C03 | H12 | H13 | 120.0° | 120.0° |
| H14 | C06 | C07 | H15 | 1.2° | 0.0° |
