JK1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C17 | doub | 1.22Å | 1.24Å | |
| N2 | C17 | sing | 1.35Å | 1.32Å | |
| N2 | C19 | sing | 1.40Å | 1.33Å | |
| C3 | O5 | sing | 1.43Å | 1.34Å | |
| O4 | C25 | sing | 1.36Å | 1.28Å | |
| O4 | C2 | sing | 1.43Å | 1.34Å | |
| C5 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C22 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C23 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | N5 | sing | 1.36Å | 1.35Å | Aromatic |
| C16 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C17 | N3 | sing | 1.35Å | 1.32Å | |
| C18 | C22 | sing | 1.48Å | 1.41Å | |
| C18 | O2 | doub | 1.22Å | 1.28Å | |
| C18 | N4 | sing | 1.35Å | 1.41Å | |
| C19 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C20 | N4 | sing | 1.40Å | 1.33Å | |
| C20 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C23 | N5 | sing | 1.40Å | 1.38Å | Aromatic |
| C23 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | C26 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | O3 | sing | 1.36Å | 1.28Å | |
| C24 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
| C26 | O5 | sing | 1.36Å | 1.28Å | |
| C1 | O3 | sing | 1.43Å | 1.34Å | |
| N1 | N5 | sing | 1.40Å | 1.30Å | Aromatic |
| N1 | C12 | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | C21 | sing | 1.41Å | 1.33Å | |
| C12 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C17 | N2 | 116.2° | 120.0° |
| O1 | C17 | N3 | 116.0° | 120.0° |
| C17 | N2 | C19 | 130.3° | 120.0° |
| N2 | C17 | N3 | 127.8° | 120.0° |
| C17 | N2 | HN2 | 114.9° | 120.0° |
| N2 | C19 | C8 | 118.1° | 120.1° |
| N2 | C19 | C9 | 123.0° | 120.1° |
| C19 | N2 | HN2 | 114.9° | 120.0° |
| C3 | O5 | C26 | 133.8° | 117.0° |
| O5 | C3 | H3 | 109.5° | 109.5° |
| O5 | C3 | H3A | 109.5° | 109.4° |
| O5 | C3 | H3B | 109.5° | 109.5° |
| C25 | O4 | C2 | 132.1° | 117.0° |
| O4 | C25 | C15 | 122.1° | 120.0° |
| O4 | C25 | C26 | 119.1° | 120.0° |
| O4 | C2 | H2 | 109.5° | 109.5° |
| O4 | C2 | H2A | 109.4° | 109.5° |
| O4 | C2 | H2B | 109.4° | 109.5° |
| C8 | C5 | C4 | 120.1° | 120.1° |
| C5 | C8 | C19 | 120.5° | 119.9° |
| C8 | C5 | H5 | 119.9° | 120.0° |
| C5 | C8 | H8 | 119.7° | 120.0° |
| C5 | C4 | C6 | 119.9° | 120.1° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C6 | C9 | 120.1° | 120.1° |
| C4 | C6 | H6 | 120.0° | 120.0° |
| C6 | C4 | H4 | 120.1° | 119.9° |
| C6 | C9 | C19 | 120.4° | 120.0° |
| C9 | C6 | H6 | 120.0° | 120.0° |
| C6 | C9 | H9 | 119.8° | 120.0° |
| C10 | C7 | C11 | 120.2° | 120.2° |
| C7 | C10 | C22 | 121.1° | 120.0° |
| C10 | C7 | H7 | 119.9° | 119.9° |
| C7 | C10 | H10 | 119.5° | 120.0° |
| C7 | C11 | C23 | 121.2° | 120.2° |
| C11 | C7 | H7 | 119.9° | 119.9° |
| C7 | C11 | H11 | 119.4° | 119.8° |
| C8 | C19 | C9 | 118.9° | 119.8° |
| C19 | C8 | H8 | 119.7° | 120.0° |
| C10 | C22 | C18 | 121.2° | 120.1° |
| C10 | C22 | C13 | 117.2° | 119.8° |
| C22 | C10 | H10 | 119.4° | 120.0° |
| C11 | C23 | N5 | 120.2° | 120.0° |
| C11 | C23 | C13 | 117.1° | 120.0° |
| C23 | C11 | H11 | 119.4° | 119.9° |
| C20 | C15 | C25 | 121.9° | 120.0° |
| C15 | C20 | N4 | 116.2° | 120.0° |
| C15 | C20 | C14 | 118.7° | 120.0° |
| C20 | C15 | H15 | 119.0° | 119.9° |
| C15 | C25 | C26 | 118.7° | 120.0° |
| C25 | C15 | H15 | 119.1° | 120.0° |
| N5 | C16 | C21 | 109.4° | 107.5° |
| C16 | N5 | C23 | 126.9° | 126.0° |
| C16 | N5 | N1 | 107.7° | 107.8° |
| N5 | C16 | H16 | 125.3° | 126.3° |
| C16 | C21 | N3 | 130.0° | 126.1° |
| C16 | C21 | C12 | 103.8° | 107.8° |
| C21 | C16 | H16 | 125.3° | 126.2° |
| C17 | N3 | C21 | 130.3° | 120.0° |
| C17 | N3 | HN3 | 114.9° | 120.0° |
| C22 | C18 | O2 | 113.0° | 120.0° |
| C22 | C18 | N4 | 113.1° | 120.0° |
| C18 | C22 | C13 | 121.6° | 120.1° |
| O2 | C18 | N4 | 133.9° | 120.0° |
| C18 | N4 | C20 | 129.0° | 120.0° |
| C18 | N4 | HN4 | 115.5° | 120.0° |
| C19 | C9 | H9 | 119.8° | 120.0° |
| N4 | C20 | C14 | 125.1° | 120.0° |
| C20 | N4 | HN4 | 115.5° | 120.0° |
| C20 | C14 | C24 | 121.0° | 120.0° |
| C20 | C14 | H14 | 119.5° | 120.0° |
| C22 | C13 | C23 | 122.9° | 119.8° |
| C22 | C13 | H13 | 118.5° | 120.1° |
| N5 | C23 | C13 | 122.6° | 120.0° |
| C23 | N5 | N1 | 125.2° | 126.1° |
| C23 | C13 | H13 | 118.5° | 120.1° |
| C26 | C24 | O3 | 117.4° | 120.0° |
| C26 | C24 | C14 | 119.6° | 120.0° |
| C24 | C26 | C25 | 119.9° | 119.9° |
| C24 | C26 | O5 | 115.2° | 120.0° |
| O3 | C24 | C14 | 123.0° | 120.0° |
| C24 | O3 | C1 | 131.9° | 117.0° |
| C24 | C14 | H14 | 119.5° | 120.0° |
| C25 | C26 | O5 | 124.9° | 120.0° |
| O3 | C1 | H1 | 109.5° | 109.5° |
| O3 | C1 | H1A | 109.4° | 109.5° |
| O3 | C1 | H1B | 109.4° | 109.5° |
| N5 | N1 | C12 | 110.2° | 108.4° |
| N1 | C12 | C21 | 108.5° | 108.4° |
| N1 | C12 | H12 | 125.7° | 125.8° |
| N3 | C21 | C12 | 126.2° | 126.1° |
| C21 | N3 | HN3 | 114.8° | 119.9° |
| C21 | C12 | H12 | 125.8° | 125.8° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| H3 | C3 | H3B | 109.4° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.4° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| H2 | C2 | H2A | 109.5° | 109.4° |
| H2 | C2 | H2B | 109.4° | 109.5° |
| H2A | C2 | H2B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C17 | N2 | N3 | 179.4° | 180.0° |
| O1 | C17 | N2 | C19 | 157.0° | 4.6° |
| O1 | C17 | N3 | C21 | 160.0° | 0.0° |
| O1 | C17 | N2 | HN2 | 23.0° | 175.1° |
| O1 | C17 | N3 | HN3 | 19.9° | 179.9° |
| C17 | N2 | C19 | HN2 | 180.0° | 179.7° |
| C17 | N2 | C19 | C8 | 140.5° | 35.1° |
| C17 | N2 | C19 | C9 | 37.6° | 144.9° |
| N2 | C17 | N3 | C21 | 19.4° | 179.9° |
| N2 | C17 | N3 | HN3 | 160.7° | 0.0° |
| N2 | C19 | C8 | C5 | 175.0° | 180.0° |
| N2 | C19 | C9 | C6 | 175.6° | 180.0° |
| N2 | C19 | C8 | C9 | 178.2° | 180.0° |
| C19 | N2 | C17 | N3 | 23.6° | 175.4° |
| N2 | C19 | C8 | H8 | 5.0° | 0.0° |
| N2 | C19 | C9 | H9 | 4.4° | 0.0° |
| C3 | O5 | C26 | C24 | 171.3° | 90.0° |
| C3 | O5 | C26 | C25 | 8.2° | 90.0° |
| O5 | C3 | H3 | H3A | 120.0° | 120.0° |
| O5 | C3 | H3 | H3B | 120.0° | 120.1° |
| O5 | C3 | H3A | H3B | 120.0° | 120.0° |
| O4 | C25 | C15 | C20 | 175.8° | 180.0° |
| O4 | C25 | C15 | C26 | 179.0° | 179.9° |
| O4 | C25 | C26 | C24 | 173.3° | 179.9° |
| O4 | C25 | C26 | O5 | 7.2° | 0.0° |
| O4 | C25 | C15 | H15 | 4.2° | 0.2° |
| C25 | O4 | C2 | H2 | 27.1° | 180.0° |
| C25 | O4 | C2 | H2A | 92.9° | 60.0° |
| C25 | O4 | C2 | H2B | 147.1° | 60.0° |
| C2 | O4 | C25 | C15 | 4.1° | 0.0° |
| C2 | O4 | C25 | C26 | 174.9° | 180.0° |
| O4 | C2 | H2 | H2A | 120.0° | 120.1° |
| O4 | C2 | H2 | H2B | 120.0° | 120.0° |
| O4 | C2 | H2A | H2B | 120.0° | 120.0° |
| C8 | C5 | C4 | H5 | 180.0° | 179.8° |
| C8 | C5 | C4 | C6 | 0.5° | 0.1° |
| C5 | C8 | C19 | H8 | 180.0° | 180.0° |
| C5 | C8 | C19 | C9 | 3.3° | 0.0° |
| C8 | C5 | C4 | H4 | 179.5° | 180.0° |
| C5 | C4 | C6 | H4 | 180.0° | 180.0° |
| C5 | C4 | C6 | C9 | 1.2° | 0.0° |
| C4 | C5 | C8 | C19 | 1.8° | 0.0° |
| C5 | C4 | C6 | H6 | 178.8° | 180.0° |
| C4 | C5 | C8 | H8 | 178.2° | 180.0° |
| C4 | C6 | C9 | H6 | 180.0° | 179.9° |
| C4 | C6 | C9 | C19 | 0.3° | 0.0° |
| C6 | C4 | C5 | H5 | 179.5° | 179.7° |
| C4 | C6 | C9 | H9 | 179.7° | 180.0° |
| C6 | C9 | C19 | C8 | 2.5° | 0.0° |
| C6 | C9 | C19 | H9 | 180.0° | 180.0° |
| C9 | C6 | C4 | H4 | 178.8° | 180.0° |
| C10 | C7 | C11 | H7 | 180.0° | 179.8° |
| C7 | C10 | C22 | H10 | 180.0° | 180.0° |
| C10 | C7 | C11 | C23 | 0.5° | 0.0° |
| C7 | C10 | C22 | C18 | 177.7° | 180.0° |
| C7 | C10 | C22 | C13 | 1.0° | 0.0° |
| C10 | C7 | C11 | H11 | 179.5° | 180.0° |
| C11 | C7 | C10 | C22 | 1.4° | 0.0° |
| C7 | C11 | C23 | H11 | 180.0° | 179.9° |
| C7 | C11 | C23 | N5 | 174.0° | 180.0° |
| C7 | C11 | C23 | C13 | 2.7° | 0.0° |
| C11 | C7 | C10 | H10 | 178.6° | 180.0° |
| C8 | C19 | N2 | HN2 | 39.5° | 144.6° |
| C19 | C8 | C5 | H5 | 178.2° | 179.7° |
| C8 | C19 | C9 | H9 | 177.5° | 180.0° |
| C10 | C22 | C18 | C13 | 178.7° | 180.0° |
| C10 | C22 | C18 | O2 | 39.3° | 179.9° |
| C10 | C22 | C18 | N4 | 140.5° | 0.0° |
| C10 | C22 | C13 | C23 | 4.5° | 0.0° |
| C22 | C10 | C7 | H7 | 178.6° | 179.8° |
| C10 | C22 | C13 | H13 | 175.5° | 180.0° |
| C11 | C23 | N5 | C16 | 162.3° | 5.1° |
| C11 | C23 | C13 | C22 | 5.3° | 0.0° |
| C11 | C23 | N5 | C13 | 176.5° | 180.0° |
| C11 | C23 | N5 | N1 | 12.6° | 175.0° |
| C23 | C11 | C7 | H7 | 179.5° | 179.8° |
| C11 | C23 | C13 | H13 | 174.7° | 180.0° |
| C20 | C15 | C25 | H15 | 180.0° | 179.8° |
| C15 | C20 | N4 | C18 | 159.9° | 144.8° |
| C15 | C20 | N4 | C14 | 178.7° | 179.9° |
| C15 | C20 | C14 | C24 | 1.8° | 0.1° |
| C20 | C15 | C25 | C26 | 3.2° | 0.1° |
| C15 | C20 | N4 | HN4 | 20.1° | 35.2° |
| C15 | C20 | C14 | H14 | 178.2° | 180.0° |
| C25 | C15 | C20 | N4 | 178.2° | 180.0° |
| C25 | C15 | C20 | C14 | 0.6° | 0.1° |
| C15 | C25 | C26 | C24 | 5.7° | 0.0° |
| C15 | C25 | C26 | O5 | 173.8° | 180.0° |
| N5 | C16 | C21 | H16 | 180.0° | 179.7° |
| C16 | N5 | C23 | N1 | 175.0° | 179.9° |
| C16 | N5 | C23 | C13 | 14.1° | 175.0° |
| C16 | N5 | N1 | C12 | 2.6° | 0.0° |
| N5 | C16 | C21 | N3 | 172.6° | 180.0° |
| N5 | C16 | C21 | C12 | 6.4° | 0.1° |
| C16 | C21 | N3 | C17 | 22.6° | 180.0° |
| C21 | C16 | N5 | C23 | 169.9° | 180.0° |
| C21 | C16 | N5 | N1 | 5.7° | 0.0° |
| C16 | C21 | C12 | N1 | 4.8° | 0.0° |
| C16 | C21 | N3 | C12 | 178.9° | 179.9° |
| C16 | C21 | N3 | HN3 | 157.3° | 0.1° |
| C16 | C21 | C12 | H12 | 175.1° | 180.0° |
| C17 | N3 | C21 | HN3 | 180.0° | 179.9° |
| C17 | N3 | C21 | C12 | 156.3° | 0.0° |
| N3 | C17 | N2 | HN2 | 156.4° | 4.9° |
| C22 | C18 | O2 | N4 | 179.8° | 179.9° |
| C22 | C18 | N4 | C20 | 172.6° | 175.4° |
| C18 | C22 | C13 | C23 | 174.3° | 180.0° |
| C18 | C22 | C10 | H10 | 2.3° | 0.1° |
| C22 | C18 | N4 | HN4 | 7.4° | 4.7° |
| C18 | C22 | C13 | H13 | 5.7° | 0.0° |
| O2 | C18 | N4 | C20 | 7.2° | 4.7° |
| O2 | C18 | C22 | C13 | 142.0° | 0.0° |
| O2 | C18 | N4 | HN4 | 172.8° | 175.3° |
| C18 | N4 | C20 | HN4 | 180.0° | 179.9° |
| C18 | N4 | C20 | C14 | 21.4° | 35.0° |
| N4 | C18 | C22 | C13 | 38.2° | 180.0° |
| C9 | C19 | N2 | HN2 | 142.4° | 35.4° |
| C19 | C9 | C6 | H6 | 179.7° | 180.0° |
| C9 | C19 | C8 | H8 | 176.7° | 180.0° |
| N4 | C20 | C14 | C24 | 176.8° | 179.9° |
| N4 | C20 | C15 | H15 | 1.8° | 0.1° |
| N4 | C20 | C14 | H14 | 3.2° | 0.1° |
| C20 | C14 | C24 | C26 | 0.7° | 0.0° |
| C20 | C14 | C24 | O3 | 179.4° | 179.9° |
| C20 | C14 | C24 | H14 | 180.0° | 179.9° |
| C14 | C20 | C15 | H15 | 179.4° | 179.7° |
| C14 | C20 | N4 | HN4 | 158.6° | 144.9° |
| C22 | C13 | C23 | N5 | 171.3° | 180.0° |
| C22 | C13 | C23 | H13 | 180.0° | 180.0° |
| C13 | C22 | C10 | H10 | 179.0° | 180.0° |
| C23 | N5 | N1 | C12 | 173.2° | 180.0° |
| N5 | C23 | C11 | H11 | 6.0° | 0.0° |
| C23 | N5 | C16 | H16 | 10.0° | 0.3° |
| N5 | C23 | C13 | H13 | 8.7° | 0.0° |
| C13 | C23 | N5 | N1 | 170.9° | 5.0° |
| C13 | C23 | C11 | H11 | 177.3° | 179.9° |
| C26 | C24 | O3 | C14 | 179.9° | 179.9° |
| C24 | C26 | C25 | O5 | 179.5° | 180.0° |
| C26 | C24 | O3 | C1 | 174.0° | 180.0° |
| C26 | C24 | C14 | H14 | 179.3° | 179.9° |
| O3 | C24 | C26 | C25 | 175.5° | 180.0° |
| O3 | C24 | C26 | O5 | 4.9° | 0.1° |
| C24 | O3 | C1 | H1 | 150.9° | 60.1° |
| C24 | O3 | C1 | H1A | 30.9° | 60.0° |
| C24 | O3 | C1 | H1B | 89.1° | 179.9° |
| O3 | C24 | C14 | H14 | 0.6° | 0.0° |
| C14 | C24 | C26 | C25 | 4.5° | 0.1° |
| C14 | C24 | C26 | O5 | 175.0° | 180.0° |
| C14 | C24 | O3 | C1 | 6.0° | 0.0° |
| C26 | C25 | C15 | H15 | 176.8° | 179.8° |
| C26 | O5 | C3 | H3 | 29.8° | 180.0° |
| C26 | O5 | C3 | H3A | 90.3° | 60.0° |
| C26 | O5 | C3 | H3B | 149.7° | 60.0° |
| O3 | C1 | H1 | H1A | 120.0° | 120.0° |
| O3 | C1 | H1 | H1B | 120.0° | 120.0° |
| O3 | C1 | H1A | H1B | 120.0° | 120.0° |
| N5 | N1 | C12 | C21 | 1.6° | 0.0° |
| N1 | N5 | C16 | H16 | 174.3° | 179.7° |
| N5 | N1 | C12 | H12 | 178.4° | 180.0° |
| N1 | C12 | C21 | N3 | 174.3° | 180.0° |
| N1 | C12 | C21 | H12 | 180.0° | 180.0° |
| N3 | C21 | C16 | H16 | 7.3° | 0.3° |
| N3 | C21 | C12 | H12 | 5.7° | 0.0° |
| C12 | C21 | C16 | H16 | 173.6° | 179.7° |
| C12 | C21 | N3 | HN3 | 23.8° | 180.0° |
| H3 | C3 | H3A | H3B | 119.9° | 120.0° |
| H5 | C5 | C8 | H8 | 1.8° | 0.2° |
| H5 | C5 | C4 | H4 | 0.5° | 0.3° |
| H6 | C6 | C4 | H4 | 1.2° | 0.1° |
| H6 | C6 | C9 | H9 | 0.3° | 0.1° |
| H7 | C7 | C10 | H10 | 1.4° | 0.3° |
| H7 | C7 | C11 | H11 | 0.5° | 0.2° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H2 | C2 | H2A | H2B | 120.0° | 120.0° |
