2KR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| C08 | N09 | doub | 1.32Å | 1.32Å | Aromatic |
| C05 | N04 | sing | 1.36Å | 1.39Å | Aromatic |
| C05 | C10 | doub | 1.41Å | 1.38Å | Aromatic |
| N09 | C10 | sing | 1.32Å | 1.38Å | Aromatic |
| N04 | C03 | doub | 1.31Å | 1.34Å | Aromatic |
| C10 | N11 | sing | 1.38Å | 1.37Å | Aromatic |
| C03 | N11 | sing | 1.37Å | 1.36Å | Aromatic |
| C03 | O02 | sing | 1.35Å | 1.43Å | |
| N11 | C12 | sing | 1.40Å | 1.36Å | |
| C01 | O02 | sing | 1.43Å | 1.46Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | N16 | sing | 1.40Å | 1.45Å | |
| N23 | C22 | doub | 1.32Å | 1.35Å | Aromatic |
| N23 | C17 | sing | 1.32Å | 1.32Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| N16 | C17 | sing | 1.39Å | 1.44Å | |
| C17 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.56Å | |
| C20 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| N16 | H9 | sing | 0.97Å | 1.00Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C07 | C08 | 117.9° | 119.5° |
| C07 | C06 | C05 | 120.3° | 118.2° |
| C07 | C06 | H4 | 119.8° | 120.9° |
| C06 | C07 | H5 | 121.0° | 120.2° |
| C07 | C08 | N09 | 121.3° | 121.4° |
| C08 | C07 | H5 | 121.0° | 120.3° |
| C07 | C08 | H6 | 119.3° | 119.3° |
| C06 | C05 | N04 | 134.0° | 133.7° |
| C06 | C05 | C10 | 118.7° | 119.0° |
| C05 | C06 | H4 | 119.8° | 120.9° |
| C08 | N09 | C10 | 121.3° | 121.6° |
| N09 | C08 | H6 | 119.4° | 119.3° |
| N04 | C05 | C10 | 107.3° | 107.3° |
| C05 | N04 | C03 | 107.8° | 109.5° |
| C05 | C10 | N09 | 120.4° | 120.4° |
| C05 | C10 | N11 | 107.7° | 105.9° |
| N09 | C10 | N11 | 131.9° | 133.7° |
| N04 | C03 | N11 | 109.5° | 109.9° |
| N04 | C03 | O02 | 124.5° | 125.1° |
| C10 | N11 | C03 | 107.6° | 107.4° |
| C10 | N11 | C12 | 125.9° | 126.3° |
| N11 | C03 | O02 | 125.9° | 125.0° |
| C03 | N11 | C12 | 126.3° | 126.4° |
| C03 | O02 | C01 | 112.3° | 117.0° |
| N11 | C12 | C13 | 124.3° | 119.9° |
| N11 | C12 | C25 | 115.7° | 120.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.4° |
| C13 | C12 | C25 | 120.1° | 120.0° |
| C12 | C13 | C14 | 119.4° | 120.0° |
| C12 | C13 | H7 | 120.3° | 120.1° |
| C12 | C25 | C24 | 120.5° | 120.0° |
| C12 | C25 | H17 | 119.8° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C14 | C13 | H7 | 120.3° | 120.0° |
| C13 | C14 | H8 | 120.0° | 120.0° |
| C25 | C24 | C15 | 120.4° | 120.0° |
| C25 | C24 | H16 | 119.8° | 120.0° |
| C24 | C25 | H17 | 119.8° | 120.1° |
| C14 | C15 | C24 | 119.7° | 120.0° |
| C14 | C15 | N16 | 124.8° | 120.0° |
| C15 | C14 | H8 | 120.0° | 120.0° |
| C24 | C15 | N16 | 115.6° | 120.0° |
| C15 | C24 | H16 | 119.8° | 120.0° |
| C15 | N16 | C17 | 127.7° | 120.0° |
| C15 | N16 | H9 | 116.2° | 119.9° |
| C22 | N23 | C17 | 120.8° | 121.6° |
| N23 | C22 | C20 | 120.4° | 120.9° |
| N23 | C22 | H15 | 119.8° | 119.6° |
| N23 | C17 | N16 | 122.4° | 119.7° |
| N23 | C17 | C18 | 120.3° | 120.5° |
| C22 | C20 | C21 | 120.6° | 120.3° |
| C22 | C20 | C19 | 120.3° | 119.3° |
| C20 | C22 | H15 | 119.8° | 119.6° |
| N16 | C17 | C18 | 117.3° | 119.7° |
| C17 | N16 | H9 | 116.2° | 120.0° |
| C17 | C18 | C19 | 120.6° | 119.1° |
| C17 | C18 | H10 | 119.7° | 120.4° |
| C21 | C20 | C19 | 119.1° | 120.3° |
| C20 | C21 | H12 | 109.5° | 109.5° |
| C20 | C21 | H13 | 109.4° | 109.5° |
| C20 | C21 | H14 | 109.4° | 109.4° |
| C20 | C19 | C18 | 117.6° | 118.5° |
| C20 | C19 | H11 | 121.2° | 120.7° |
| C19 | C18 | H10 | 119.7° | 120.5° |
| C18 | C19 | H11 | 121.2° | 120.8° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.5° |
| H12 | C21 | H14 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C07 | C08 | H5 | 180.0° | 180.0° |
| C07 | C06 | C05 | H4 | 180.0° | 180.0° |
| C06 | C07 | C08 | N09 | 0.0° | 0.1° |
| C07 | C06 | C05 | N04 | 179.9° | 179.9° |
| C07 | C06 | C05 | C10 | 0.1° | 0.0° |
| C06 | C07 | C08 | H6 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.1° | 0.0° |
| C07 | C08 | N09 | H6 | 180.0° | 179.9° |
| C07 | C08 | N09 | C10 | 0.0° | 0.1° |
| C08 | C07 | C06 | H4 | 179.9° | 180.0° |
| C06 | C05 | N04 | C10 | 179.9° | 179.9° |
| C06 | C05 | C10 | N09 | 0.0° | 0.0° |
| C06 | C05 | N04 | C03 | 179.9° | 179.9° |
| C06 | C05 | C10 | N11 | 178.9° | 179.9° |
| C05 | C06 | C07 | H5 | 179.9° | 180.0° |
| C08 | N09 | C10 | C05 | 0.0° | 0.1° |
| C08 | N09 | C10 | N11 | 178.6° | 179.9° |
| N09 | C08 | C07 | H5 | 180.0° | 180.0° |
| N04 | C05 | C10 | N09 | 179.9° | 179.9° |
| N04 | C05 | C10 | N11 | 1.0° | 0.0° |
| C05 | N04 | C03 | N11 | 1.0° | 0.1° |
| C05 | N04 | C03 | O02 | 179.2° | 179.7° |
| N04 | C05 | C06 | H4 | 0.1° | 0.1° |
| C05 | C10 | N09 | N11 | 178.6° | 179.9° |
| C10 | C05 | N04 | C03 | 0.0° | 0.0° |
| C05 | C10 | N11 | C03 | 1.6° | 0.0° |
| C05 | C10 | N11 | C12 | 177.2° | 179.7° |
| C10 | C05 | C06 | H4 | 179.9° | 180.0° |
| N09 | C10 | N11 | C03 | 179.6° | 179.9° |
| N09 | C10 | N11 | C12 | 4.1° | 0.5° |
| C10 | N09 | C08 | H6 | 180.0° | 180.0° |
| N04 | C03 | N11 | C10 | 1.7° | 0.1° |
| N04 | C03 | N11 | O02 | 179.8° | 179.8° |
| N04 | C03 | N11 | C12 | 177.2° | 179.7° |
| N04 | C03 | O02 | C01 | 12.0° | 0.3° |
| C10 | N11 | C03 | C12 | 175.5° | 179.6° |
| C10 | N11 | C03 | O02 | 178.5° | 179.7° |
| C10 | N11 | C12 | C13 | 65.7° | 115.4° |
| C10 | N11 | C12 | C25 | 113.4° | 64.4° |
| N11 | C03 | O02 | C01 | 168.3° | 180.0° |
| C03 | N11 | C12 | C13 | 119.6° | 65.1° |
| C03 | N11 | C12 | C25 | 61.4° | 115.2° |
| O02 | C03 | N11 | C12 | 3.0° | 0.1° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 180.0° |
| N11 | C12 | C13 | C25 | 179.0° | 179.7° |
| N11 | C12 | C13 | C14 | 179.5° | 180.0° |
| N11 | C12 | C25 | C24 | 179.6° | 179.8° |
| N11 | C12 | C13 | H7 | 0.4° | 0.0° |
| N11 | C12 | C25 | H17 | 0.4° | 0.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C13 | C12 | C25 | C24 | 0.5° | 0.5° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C12 | C13 | C14 | H8 | 179.4° | 180.0° |
| C13 | C12 | C25 | H17 | 179.5° | 179.8° |
| C25 | C12 | C13 | C14 | 0.5° | 0.2° |
| C12 | C25 | C24 | H17 | 180.0° | 179.7° |
| C12 | C25 | C24 | C15 | 0.5° | 0.5° |
| C25 | C12 | C13 | H7 | 179.5° | 179.8° |
| C12 | C25 | C24 | H16 | 179.5° | 179.7° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | C24 | 0.6° | 0.1° |
| C13 | C14 | C15 | N16 | 179.6° | 179.9° |
| C25 | C24 | C15 | C14 | 0.6° | 0.2° |
| C25 | C24 | C15 | H16 | 180.0° | 179.8° |
| C25 | C24 | C15 | N16 | 179.6° | 179.7° |
| C14 | C15 | C24 | N16 | 179.8° | 179.9° |
| C14 | C15 | N16 | C17 | 7.5° | 142.4° |
| C15 | C14 | C13 | H7 | 179.4° | 179.9° |
| C14 | C15 | N16 | H9 | 172.5° | 37.6° |
| C14 | C15 | C24 | H16 | 179.5° | 180.0° |
| C24 | C15 | N16 | C17 | 172.6° | 37.4° |
| C24 | C15 | C14 | H8 | 179.4° | 180.0° |
| C24 | C15 | N16 | H9 | 7.4° | 142.6° |
| C15 | C24 | C25 | H17 | 179.5° | 179.8° |
| C15 | N16 | C17 | N23 | 17.1° | 6.2° |
| C15 | N16 | C17 | H9 | 180.0° | 180.0° |
| C15 | N16 | C17 | C18 | 164.4° | 174.0° |
| N16 | C15 | C14 | H8 | 0.4° | 0.1° |
| N16 | C15 | C24 | H16 | 0.4° | 0.1° |
| N23 | C22 | C20 | H15 | 180.0° | 179.7° |
| C22 | N23 | C17 | N16 | 179.6° | 179.7° |
| C22 | N23 | C17 | C18 | 1.9° | 0.5° |
| N23 | C22 | C20 | C21 | 179.2° | 179.7° |
| N23 | C22 | C20 | C19 | 0.2° | 0.3° |
| C17 | N23 | C22 | C20 | 1.3° | 0.5° |
| N23 | C17 | N16 | C18 | 178.5° | 179.8° |
| N23 | C17 | C18 | C19 | 1.5° | 0.2° |
| N23 | C17 | N16 | H9 | 162.9° | 173.9° |
| N23 | C17 | C18 | H10 | 178.5° | 179.8° |
| C17 | N23 | C22 | H15 | 178.7° | 179.8° |
| C22 | C20 | C21 | C19 | 179.4° | 180.0° |
| C22 | C20 | C19 | C18 | 0.2° | 0.0° |
| C22 | C20 | C19 | H11 | 179.8° | 180.0° |
| C22 | C20 | C21 | H12 | 90.3° | 89.9° |
| C22 | C20 | C21 | H13 | 149.7° | 30.1° |
| C22 | C20 | C21 | H14 | 29.7° | 150.0° |
| N16 | C17 | C18 | C19 | 180.0° | 180.0° |
| N16 | C17 | C18 | H10 | 0.0° | 0.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C17 | C18 | C19 | H10 | 180.0° | 179.9° |
| C18 | C17 | N16 | H9 | 15.6° | 5.9° |
| C17 | C18 | C19 | H11 | 179.6° | 180.0° |
| C21 | C20 | C19 | C18 | 179.6° | 180.0° |
| C21 | C20 | C19 | H11 | 0.4° | 0.1° |
| C20 | C21 | H12 | H13 | 120.0° | 120.0° |
| C20 | C21 | H12 | H14 | 120.0° | 120.0° |
| C20 | C21 | H13 | H14 | 120.0° | 119.9° |
| C21 | C20 | C22 | H15 | 0.8° | 0.1° |
| C20 | C19 | C18 | H11 | 180.0° | 180.0° |
| C20 | C19 | C18 | H10 | 179.6° | 180.0° |
| C19 | C20 | C21 | H12 | 90.3° | 90.0° |
| C19 | C20 | C21 | H13 | 29.7° | 150.0° |
| C19 | C20 | C21 | H14 | 149.7° | 30.0° |
| C19 | C20 | C22 | H15 | 179.8° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C06 | C07 | H5 | 0.1° | 0.0° |
| H5 | C07 | C08 | H6 | 0.0° | 0.0° |
| H7 | C13 | C14 | H8 | 0.6° | 0.0° |
| H10 | C18 | C19 | H11 | 0.4° | 0.0° |
| H12 | C21 | H13 | H14 | 120.0° | 120.0° |
| H16 | C24 | C25 | H17 | 0.5° | 0.0° |
