K8R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C3 | doub | 1.22Å | 1.22Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| C3 | N1 | sing | 1.35Å | 1.33Å | |
| C3 | C4 | sing | 1.47Å | 1.48Å | |
| C16 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C16 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | N2 | sing | 1.34Å | 1.38Å | Aromatic |
| N2 | C5 | doub | 1.29Å | 1.30Å | Aromatic |
| S | C5 | sing | 1.76Å | 1.73Å | Aromatic |
| C5 | N3 | sing | 1.39Å | 1.34Å | |
| N3 | C6 | sing | 1.39Å | 1.41Å | |
| C11 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.35Å | Aromatic |
| C7 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.42Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.35Å | Aromatic |
| C8 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | C17 | sing | 1.53Å | 27.27Å | |
| C17 | N4 | sing | 1.47Å | 0.00Å | |
| N4 | C19 | sing | 1.47Å | 0.00Å | |
| C19 | C20 | sing | 1.53Å | 0.00Å | |
| C20 | O1 | sing | 1.43Å | 0.00Å | |
| O1 | C22 | sing | 1.43Å | 0.00Å | |
| C22 | C23 | sing | 1.53Å | 0.00Å | |
| C23 | N4 | sing | 1.47Å | 0.00Å | |
| C17 | H9 | sing | 1.09Å | 0.00Å | |
| C17 | H16 | sing | 1.09Å | 0.00Å | |
| C19 | H17 | sing | 1.09Å | 0.00Å | |
| C19 | H18 | sing | 1.09Å | 0.00Å | |
| C20 | H19 | sing | 1.09Å | 0.00Å | |
| C20 | H20 | sing | 1.09Å | 0.00Å | |
| C22 | H21 | sing | 1.09Å | 0.00Å | |
| C22 | H22 | sing | 1.09Å | 0.00Å | |
| C23 | H23 | sing | 1.09Å | 0.00Å | |
| C23 | H24 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C3 | N1 | 123.9° | 120.0° |
| O | C3 | C4 | 121.7° | 120.0° |
| C1 | C2 | N1 | 111.3° | 109.5° |
| C2 | C1 | H7 | 114.2° | 109.4° |
| C2 | C1 | H8 | 114.2° | 109.5° |
| C1 | C2 | H10 | 109.0° | 109.5° |
| C1 | C2 | H11 | 109.0° | 109.5° |
| C2 | C1 | C17 | 89.7° | 109.5° |
| C2 | N1 | C3 | 122.8° | 120.0° |
| N1 | C2 | H10 | 109.0° | 109.5° |
| N1 | C2 | H11 | 109.0° | 109.4° |
| C2 | N1 | H12 | 118.6° | 119.9° |
| N1 | C3 | C4 | 114.3° | 120.0° |
| C3 | N1 | H12 | 118.6° | 120.1° |
| C3 | C4 | C16 | 123.9° | 122.5° |
| C3 | C4 | N2 | 120.2° | 122.5° |
| C4 | C16 | S | 110.3° | 108.2° |
| C16 | C4 | N2 | 115.9° | 115.1° |
| C4 | C16 | H6 | 124.9° | 125.9° |
| C16 | S | C5 | 88.4° | 90.2° |
| S | C16 | H6 | 124.9° | 125.9° |
| C4 | N2 | C5 | 109.6° | 117.0° |
| N2 | C5 | S | 115.7° | 109.6° |
| N2 | C5 | N3 | 121.7° | 125.2° |
| S | C5 | N3 | 122.5° | 125.2° |
| C5 | N3 | C6 | 128.3° | 120.0° |
| C5 | N3 | H13 | 115.9° | 120.0° |
| N3 | C6 | C11 | 123.9° | 120.3° |
| N3 | C6 | C7 | 115.9° | 120.3° |
| C6 | N3 | H13 | 115.8° | 120.0° |
| C6 | C11 | C10 | 120.9° | 120.8° |
| C11 | C6 | C7 | 119.8° | 119.4° |
| C6 | C11 | H1 | 119.6° | 119.6° |
| C11 | C10 | C9 | 121.0° | 121.1° |
| C10 | C11 | H1 | 119.6° | 119.6° |
| C11 | C10 | H14 | 119.5° | 119.5° |
| C6 | C7 | C15 | 123.4° | 121.2° |
| C6 | C7 | C8 | 118.5° | 119.3° |
| C10 | C9 | C8 | 120.7° | 120.0° |
| C9 | C10 | H14 | 119.5° | 119.5° |
| C10 | C9 | H15 | 119.7° | 120.0° |
| C15 | C7 | C8 | 118.1° | 119.4° |
| C7 | C15 | C14 | 121.2° | 119.7° |
| C7 | C15 | H5 | 119.4° | 120.2° |
| C7 | C8 | C9 | 119.1° | 119.5° |
| C7 | C8 | C12 | 118.7° | 119.4° |
| C9 | C8 | C12 | 122.2° | 121.2° |
| C8 | C9 | H15 | 119.7° | 120.0° |
| C15 | C14 | C13 | 120.7° | 120.9° |
| C15 | C14 | H4 | 119.7° | 119.6° |
| C14 | C15 | H5 | 119.4° | 120.1° |
| C8 | C12 | C13 | 120.8° | 119.6° |
| C8 | C12 | H2 | 119.6° | 120.2° |
| C14 | C13 | C12 | 120.6° | 121.0° |
| C14 | C13 | H3 | 119.7° | 119.5° |
| C13 | C14 | H4 | 119.7° | 119.5° |
| C13 | C12 | H2 | 119.6° | 120.2° |
| C12 | C13 | H3 | 119.7° | 119.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | C17 | 114.2° | 109.5° |
| H8 | C1 | C17 | 114.2° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| C1 | C17 | N4 | 90.0° | 109.5° |
| C1 | C17 | H9 | 90.0° | 109.4° |
| C1 | C17 | H16 | 90.0° | 109.4° |
| C17 | N4 | C19 | 90.0° | 111.0° |
| C17 | N4 | C23 | 90.0° | 111.0° |
| N4 | C17 | H9 | 90.0° | 109.5° |
| N4 | C17 | H16 | 90.0° | 109.5° |
| N4 | C19 | C20 | 90.0° | 109.2° |
| C19 | N4 | C23 | 90.0° | 110.7° |
| N4 | C19 | H17 | 90.0° | 109.5° |
| N4 | C19 | H18 | 90.0° | 109.5° |
| C19 | C20 | O1 | 90.0° | 109.3° |
| C20 | C19 | H17 | 90.0° | 109.5° |
| C20 | C19 | H18 | 90.0° | 109.6° |
| C19 | C20 | H19 | 90.0° | 109.5° |
| C19 | C20 | H20 | 90.0° | 109.6° |
| C20 | O1 | C22 | 90.0° | 113.7° |
| O1 | C20 | H19 | 90.0° | 109.5° |
| O1 | C20 | H20 | 90.0° | 109.5° |
| O1 | C22 | C23 | 90.0° | 109.2° |
| O1 | C22 | H21 | 90.0° | 109.5° |
| O1 | C22 | H22 | 90.0° | 109.5° |
| C22 | C23 | N4 | 90.0° | 109.3° |
| C23 | C22 | H21 | 90.0° | 109.5° |
| C23 | C22 | H22 | 90.0° | 109.5° |
| C22 | C23 | H23 | 90.0° | 109.5° |
| C22 | C23 | H24 | 90.0° | 109.5° |
| N4 | C23 | H23 | 90.0° | 109.5° |
| N4 | C23 | H24 | 90.0° | 109.5° |
| H9 | C17 | H16 | 90.0° | 109.5° |
| H17 | C19 | H18 | 90.0° | 109.5° |
| H19 | C20 | H20 | 90.0° | 109.5° |
| H21 | C22 | H22 | 90.0° | 109.6° |
| H23 | C23 | H24 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C3 | N1 | C2 | 7.1° | 0.0° |
| O | C3 | N1 | C4 | 179.3° | 180.0° |
| O | C3 | C4 | C16 | 8.0° | 0.0° |
| O | C3 | C4 | N2 | 173.5° | 180.0° |
| O | C3 | N1 | H12 | 172.9° | 180.0° |
| C1 | C2 | N1 | H10 | 120.2° | 120.0° |
| C1 | C2 | N1 | H11 | 120.3° | 120.0° |
| C1 | C2 | N1 | C3 | 90.7° | 180.0° |
| C2 | C1 | H7 | H8 | 129.4° | 120.0° |
| C2 | C1 | H7 | C17 | 101.3° | 120.0° |
| C2 | C1 | H8 | C17 | 101.3° | 120.0° |
| C1 | C2 | H10 | H11 | 119.2° | 120.0° |
| C1 | C2 | N1 | H12 | 89.3° | 0.0° |
| C2 | C1 | C17 | N4 | 90.0° | 180.0° |
| C2 | C1 | C17 | H9 | 90.0° | 60.0° |
| C2 | C1 | C17 | H16 | 90.0° | 60.0° |
| C2 | N1 | C3 | H12 | 180.0° | 180.0° |
| C2 | N1 | C3 | C4 | 172.3° | 180.0° |
| N1 | C2 | C1 | H7 | 36.4° | 60.0° |
| N1 | C2 | C1 | H8 | 90.5° | 60.0° |
| N1 | C2 | H10 | H11 | 119.2° | 119.9° |
| N1 | C2 | C1 | C17 | 153.0° | 180.0° |
| N1 | C3 | C4 | C16 | 171.4° | 180.0° |
| N1 | C3 | C4 | N2 | 7.2° | 0.0° |
| C3 | N1 | C2 | H10 | 149.1° | 60.0° |
| C3 | N1 | C2 | H11 | 29.6° | 60.0° |
| C3 | C4 | C16 | N2 | 178.6° | 180.0° |
| C3 | C4 | C16 | S | 178.2° | 180.0° |
| C3 | C4 | N2 | C5 | 177.6° | 180.0° |
| C3 | C4 | C16 | H6 | 1.8° | 0.2° |
| C4 | C3 | N1 | H12 | 7.7° | 0.0° |
| C4 | C16 | S | H6 | 180.0° | 179.8° |
| C16 | C4 | N2 | C5 | 1.1° | 0.0° |
| C4 | C16 | S | C5 | 0.3° | 0.0° |
| S | C16 | C4 | N2 | 0.4° | 0.0° |
| C16 | S | C5 | N2 | 1.0° | 0.0° |
| C16 | S | C5 | N3 | 179.7° | 180.0° |
| C4 | N2 | C5 | S | 1.3° | 0.0° |
| C4 | N2 | C5 | N3 | 179.9° | 180.0° |
| N2 | C4 | C16 | H6 | 179.6° | 179.8° |
| N2 | C5 | S | N3 | 178.7° | 180.0° |
| N2 | C5 | N3 | C6 | 14.4° | 174.1° |
| N2 | C5 | N3 | H13 | 165.6° | 5.9° |
| S | C5 | N3 | C6 | 164.3° | 5.9° |
| C5 | S | C16 | H6 | 179.7° | 179.8° |
| S | C5 | N3 | H13 | 15.7° | 174.1° |
| C5 | N3 | C6 | H13 | 180.0° | 179.9° |
| C5 | N3 | C6 | C11 | 22.7° | 41.3° |
| C5 | N3 | C6 | C7 | 150.4° | 138.8° |
| N3 | C6 | C11 | C7 | 172.8° | 179.9° |
| N3 | C6 | C11 | C10 | 174.9° | 180.0° |
| N3 | C6 | C7 | C15 | 2.2° | 0.1° |
| N3 | C6 | C7 | C8 | 174.6° | 179.9° |
| N3 | C6 | C11 | H1 | 5.1° | 0.2° |
| C6 | C11 | C10 | H1 | 180.0° | 179.8° |
| C6 | C11 | C10 | C9 | 1.5° | 0.1° |
| C11 | C6 | C7 | C15 | 175.6° | 180.0° |
| C11 | C6 | C7 | C8 | 1.2° | 0.0° |
| C11 | C6 | N3 | H13 | 157.3° | 138.8° |
| C6 | C11 | C10 | H14 | 178.5° | 180.0° |
| C10 | C11 | C6 | C7 | 2.1° | 0.1° |
| C11 | C10 | C9 | H14 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.0° | 0.1° |
| C11 | C10 | C9 | H15 | 180.0° | 179.9° |
| C6 | C7 | C15 | C8 | 176.8° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C15 | C14 | 177.0° | 180.0° |
| C6 | C7 | C8 | C12 | 177.8° | 180.0° |
| C7 | C6 | C11 | H1 | 177.9° | 179.7° |
| C6 | C7 | C15 | H5 | 3.0° | 0.0° |
| C7 | C6 | N3 | H13 | 29.6° | 41.1° |
| C10 | C9 | C8 | C7 | 0.8° | 0.0° |
| C10 | C9 | C8 | H15 | 180.0° | 180.0° |
| C10 | C9 | C8 | C12 | 177.1° | 180.0° |
| C9 | C10 | C11 | H1 | 178.5° | 179.7° |
| C15 | C7 | C8 | C9 | 177.2° | 180.0° |
| C7 | C15 | C14 | H5 | 180.0° | 180.0° |
| C15 | C7 | C8 | C12 | 0.8° | 0.0° |
| C7 | C15 | C14 | C13 | 0.7° | 0.1° |
| C7 | C15 | C14 | H4 | 179.3° | 180.0° |
| C7 | C8 | C9 | C12 | 178.0° | 180.0° |
| C8 | C7 | C15 | C14 | 0.1° | 0.0° |
| C7 | C8 | C12 | C13 | 0.7° | 0.0° |
| C7 | C8 | C12 | H2 | 179.3° | 180.0° |
| C8 | C7 | C15 | H5 | 179.8° | 180.0° |
| C7 | C8 | C9 | H15 | 179.1° | 180.0° |
| C9 | C8 | C12 | C13 | 177.3° | 180.0° |
| C9 | C8 | C12 | H2 | 2.7° | 0.0° |
| C8 | C9 | C10 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | H4 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.8° | 0.0° |
| C15 | C14 | C13 | H3 | 179.2° | 180.0° |
| C8 | C12 | C13 | C14 | 0.1° | 0.0° |
| C8 | C12 | C13 | H2 | 180.0° | 179.9° |
| C8 | C12 | C13 | H3 | 179.9° | 179.9° |
| C12 | C8 | C9 | H15 | 2.9° | 0.0° |
| C14 | C13 | C12 | H3 | 180.0° | 179.9° |
| C14 | C13 | C12 | H2 | 179.9° | 180.0° |
| C13 | C14 | C15 | H5 | 179.4° | 179.9° |
| C12 | C13 | C14 | H4 | 179.2° | 179.9° |
| H1 | C11 | C10 | H14 | 1.5° | 0.2° |
| H2 | C12 | C13 | H3 | 0.1° | 0.0° |
| H3 | C13 | C14 | H4 | 0.8° | 0.1° |
| H4 | C14 | C15 | H5 | 0.7° | 0.0° |
| H7 | C1 | H8 | C17 | 129.4° | 120.0° |
| H7 | C1 | C2 | H10 | 83.8° | 60.0° |
| H7 | C1 | C2 | H11 | 156.7° | 180.0° |
| H7 | C1 | C17 | N4 | 90.0° | 60.0° |
| H7 | C1 | C17 | H9 | 90.0° | 180.0° |
| H7 | C1 | C17 | H16 | 90.0° | 60.0° |
| H8 | C1 | C2 | H10 | 149.2° | NaN° |
| H8 | C1 | C2 | H11 | 29.7° | 60.0° |
| H8 | C1 | C17 | N4 | 90.0° | 60.0° |
| H8 | C1 | C17 | H9 | 90.0° | 60.0° |
| H8 | C1 | C17 | H16 | 90.0° | 180.0° |
| H10 | C2 | N1 | H12 | 31.0° | 120.0° |
| H10 | C2 | C1 | C17 | 32.7° | 60.0° |
| H11 | C2 | N1 | H12 | 150.5° | 120.1° |
| H11 | C2 | C1 | C17 | 86.8° | 60.0° |
| H14 | C10 | C9 | H15 | 0.0° | 0.0° |
| C1 | C17 | N4 | H9 | 90.0° | 120.0° |
| C1 | C17 | N4 | H16 | 90.0° | 120.0° |
| C1 | C17 | N4 | C19 | 90.0° | 170.0° |
| C1 | C17 | N4 | C23 | 90.0° | 46.4° |
| C1 | C17 | H9 | H16 | 90.0° | 120.0° |
| C17 | N4 | C19 | C23 | 90.0° | 123.8° |
| C17 | N4 | C19 | C20 | 90.0° | 177.6° |
| C17 | N4 | C23 | C22 | 90.0° | 177.6° |
| N4 | C17 | H9 | H16 | 90.0° | 120.1° |
| C17 | N4 | C19 | H17 | 90.0° | 62.4° |
| C17 | N4 | C19 | H18 | 90.0° | 57.7° |
| C17 | N4 | C23 | H23 | 90.0° | 57.7° |
| C17 | N4 | C23 | H24 | 90.0° | 62.4° |
| N4 | C19 | C20 | H17 | 90.0° | 119.9° |
| N4 | C19 | C20 | H18 | 90.0° | 119.9° |
| N4 | C19 | C20 | O1 | 90.0° | 56.9° |
| C19 | N4 | C23 | C22 | 90.0° | 58.6° |
| C19 | N4 | C17 | H9 | 90.0° | 50.0° |
| C19 | N4 | C17 | H16 | 90.0° | 70.1° |
| N4 | C19 | H17 | H18 | 90.0° | 120.0° |
| N4 | C19 | C20 | H19 | 90.0° | 176.8° |
| N4 | C19 | C20 | H20 | 90.0° | 63.1° |
| C19 | N4 | C23 | H23 | 90.0° | 178.6° |
| C19 | N4 | C23 | H24 | 90.0° | 61.3° |
| C19 | C20 | O1 | H19 | 90.0° | 119.9° |
| C19 | C20 | O1 | H20 | 90.0° | 120.0° |
| C19 | C20 | O1 | C22 | 90.0° | 58.7° |
| C20 | C19 | N4 | C23 | 90.0° | 58.6° |
| C20 | C19 | H17 | H18 | 90.0° | 120.2° |
| C19 | C20 | H19 | H20 | 90.0° | 120.1° |
| C20 | O1 | C22 | C23 | 90.0° | 58.7° |
| O1 | C20 | C19 | H17 | 90.0° | 63.0° |
| O1 | C20 | C19 | H18 | 90.0° | 176.8° |
| O1 | C20 | H19 | H20 | 90.0° | 120.1° |
| C20 | O1 | C22 | H21 | 90.0° | 178.6° |
| C20 | O1 | C22 | H22 | 90.0° | 61.2° |
| O1 | C22 | C23 | H21 | 90.0° | 119.9° |
| O1 | C22 | C23 | H22 | 90.0° | 119.9° |
| O1 | C22 | C23 | N4 | 90.0° | 56.9° |
| C22 | O1 | C20 | H19 | 90.0° | 178.6° |
| C22 | O1 | C20 | H20 | 90.0° | 61.3° |
| O1 | C22 | H21 | H22 | 90.0° | 120.1° |
| O1 | C22 | C23 | H23 | 90.0° | 176.8° |
| O1 | C22 | C23 | H24 | 90.0° | 63.1° |
| C22 | C23 | N4 | H23 | 90.0° | 119.9° |
| C22 | C23 | N4 | H24 | 90.0° | 120.0° |
| C23 | C22 | H21 | H22 | 90.0° | 120.2° |
| C22 | C23 | H23 | H24 | 90.0° | 120.1° |
| C23 | N4 | C17 | H9 | 90.0° | 73.6° |
| C23 | N4 | C17 | H16 | 90.0° | 166.3° |
| C23 | N4 | C19 | H17 | 90.0° | 61.3° |
| C23 | N4 | C19 | H18 | 90.0° | 178.6° |
| N4 | C23 | C22 | H21 | 90.0° | 176.7° |
| N4 | C23 | C22 | H22 | 90.0° | 63.0° |
| N4 | C23 | H23 | H24 | 90.0° | 120.1° |
| H17 | C19 | C20 | H19 | 90.0° | 56.9° |
| H17 | C19 | C20 | H20 | 90.0° | 177.0° |
| H18 | C19 | C20 | H19 | 90.0° | 63.3° |
| H18 | C19 | C20 | H20 | 90.0° | 56.8° |
| H21 | C22 | C23 | H23 | 90.0° | 63.3° |
| H21 | C22 | C23 | H24 | 90.0° | 56.8° |
| H22 | C22 | C23 | H23 | 90.0° | 56.9° |
| H22 | C22 | C23 | H24 | 90.0° | 177.1° |
