KYJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | N1 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| N1 | C13 | sing | 1.35Å | 1.34Å | |
| C23 | C24 | doub | 1.37Å | 1.38Å | Aromatic |
| C23 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.50Å | |
| C13 | O2 | doub | 1.22Å | 1.23Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| C16 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.45Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| N3 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.33Å | |
| O1 | C6 | doub | 1.22Å | 1.25Å | |
| N2 | C17 | sing | 1.36Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.46Å | |
| C7 | O3 | sing | 1.35Å | 1.39Å | |
| C6 | C5 | sing | 1.48Å | 1.47Å | |
| C22 | C17 | doub | 1.41Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| O3 | C25 | sing | 1.35Å | 1.39Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.39Å | Aromatic |
| C25 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.50Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C | sing | 1.35Å | 1.33Å | |
| C | O | doub | 1.22Å | 1.26Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | N1 | 111.8° | 109.5° |
| C14 | C15 | C16 | 112.3° | 109.5° |
| C15 | C14 | H10 | 108.9° | 109.5° |
| C15 | C14 | H11 | 108.9° | 109.5° |
| C14 | C15 | H12 | 108.8° | 109.5° |
| C14 | C15 | H13 | 108.8° | 109.5° |
| C14 | N1 | C13 | 122.6° | 120.0° |
| C14 | N1 | H9 | 118.7° | 120.0° |
| N1 | C14 | H10 | 108.9° | 109.4° |
| N1 | C14 | H11 | 108.9° | 109.5° |
| C15 | C16 | N3 | 122.4° | 125.0° |
| C15 | C16 | N2 | 124.8° | 124.9° |
| C16 | C15 | H12 | 108.8° | 109.4° |
| C16 | C15 | H13 | 108.7° | 109.5° |
| N1 | C13 | C12 | 117.1° | 120.0° |
| N1 | C13 | O2 | 122.3° | 120.0° |
| C13 | N1 | H9 | 118.7° | 120.1° |
| C24 | C23 | C12 | 120.6° | 120.0° |
| C23 | C24 | C9 | 121.2° | 120.0° |
| C24 | C23 | H20 | 119.7° | 120.0° |
| C23 | C24 | H21 | 119.4° | 119.9° |
| C23 | C12 | C13 | 121.6° | 120.0° |
| C23 | C12 | C11 | 118.5° | 120.0° |
| C12 | C23 | H20 | 119.7° | 119.9° |
| C24 | C9 | C8 | 113.9° | 120.1° |
| C24 | C9 | C10 | 118.0° | 119.9° |
| C9 | C24 | H21 | 119.4° | 120.1° |
| C12 | C13 | O2 | 120.6° | 120.0° |
| C13 | C12 | C11 | 119.8° | 120.0° |
| C12 | C11 | C10 | 120.8° | 120.0° |
| C12 | C11 | H4 | 119.6° | 120.0° |
| N3 | C16 | N2 | 112.9° | 110.1° |
| C16 | N3 | C22 | 107.1° | 107.3° |
| C16 | N3 | H14 | 126.4° | 126.3° |
| C16 | N2 | C17 | 105.0° | 109.6° |
| C8 | C9 | C10 | 128.1° | 120.1° |
| C9 | C8 | C7 | 132.6° | 120.0° |
| C9 | C8 | H8 | 113.7° | 120.0° |
| C9 | C10 | C11 | 121.0° | 120.0° |
| C9 | C10 | H3 | 119.5° | 120.0° |
| N3 | C22 | C17 | 105.5° | 106.0° |
| N3 | C22 | C21 | 132.7° | 134.1° |
| C22 | N3 | H14 | 126.4° | 126.3° |
| C8 | C7 | C6 | 125.4° | 126.3° |
| C8 | C7 | O3 | 125.0° | 126.2° |
| C7 | C8 | H8 | 113.7° | 120.0° |
| O1 | C6 | C7 | 126.4° | 127.8° |
| O1 | C6 | C5 | 129.3° | 127.8° |
| N2 | C17 | C22 | 109.5° | 106.9° |
| N2 | C17 | C18 | 130.9° | 133.6° |
| C11 | C10 | H3 | 119.5° | 120.0° |
| C10 | C11 | H4 | 119.6° | 120.0° |
| C6 | C7 | O3 | 109.5° | 107.5° |
| C7 | C6 | C5 | 104.2° | 104.4° |
| C7 | O3 | C25 | 108.1° | 111.9° |
| C6 | C5 | C25 | 107.3° | 106.4° |
| C6 | C5 | C4 | 132.0° | 133.1° |
| C17 | C22 | C21 | 121.7° | 119.9° |
| C22 | C17 | C18 | 119.7° | 119.4° |
| C22 | C21 | C20 | 118.2° | 119.7° |
| C22 | C21 | H15 | 120.9° | 120.2° |
| C17 | C18 | C19 | 119.0° | 119.9° |
| C17 | C18 | H18 | 120.5° | 120.0° |
| O3 | C25 | C5 | 110.9° | 109.9° |
| O3 | C25 | C1 | 128.1° | 131.3° |
| C21 | C20 | C19 | 120.7° | 120.5° |
| C20 | C21 | H15 | 120.9° | 120.1° |
| C21 | C20 | H16 | 119.6° | 119.8° |
| C25 | C5 | C4 | 120.5° | 120.5° |
| C5 | C25 | C1 | 120.9° | 118.8° |
| C5 | C4 | C3 | 118.9° | 120.0° |
| C5 | C4 | H7 | 120.5° | 120.0° |
| C18 | C19 | C20 | 120.8° | 120.7° |
| C18 | C19 | H17 | 119.6° | 119.6° |
| C19 | C18 | H18 | 120.5° | 120.1° |
| C25 | C1 | C2 | 117.5° | 119.8° |
| C25 | C1 | C | 124.8° | 120.1° |
| C4 | C3 | C2 | 120.7° | 120.3° |
| C4 | C3 | H6 | 119.7° | 119.9° |
| C3 | C4 | H7 | 120.5° | 120.0° |
| C19 | C20 | H16 | 119.6° | 119.7° |
| C20 | C19 | H17 | 119.6° | 119.7° |
| C2 | C1 | C | 117.7° | 120.0° |
| C1 | C2 | C3 | 121.4° | 120.5° |
| C1 | C2 | H5 | 119.3° | 119.8° |
| C1 | C | N | 118.1° | 120.0° |
| C1 | C | O | 120.4° | 120.0° |
| C3 | C2 | H5 | 119.3° | 119.7° |
| C2 | C3 | H6 | 119.7° | 119.8° |
| N | C | O | 121.5° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| H1 | N | H2 | 120.0° | 120.0° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | N1 | H10 | 120.4° | 120.0° |
| C15 | C14 | N1 | H11 | 120.3° | 120.0° |
| C14 | C15 | C16 | H12 | 120.4° | 120.0° |
| C14 | C15 | C16 | H13 | 120.4° | 120.0° |
| C15 | C14 | N1 | C13 | 131.0° | 180.0° |
| C14 | C15 | C16 | N3 | 116.3° | 125.0° |
| C14 | C15 | C16 | N2 | 64.4° | 55.3° |
| C15 | C14 | N1 | H9 | 49.0° | 0.0° |
| C15 | C14 | H10 | H11 | 118.9° | 120.0° |
| C14 | C15 | H12 | H13 | 118.7° | 120.0° |
| N1 | C14 | C15 | C16 | 74.9° | 180.0° |
| C14 | N1 | C13 | H9 | 180.0° | 180.0° |
| C14 | N1 | C13 | C12 | 177.8° | 180.0° |
| C14 | N1 | C13 | O2 | 4.0° | 0.1° |
| N1 | C14 | H10 | H11 | 119.0° | 120.0° |
| N1 | C14 | C15 | H12 | 164.6° | 60.1° |
| N1 | C14 | C15 | H13 | 45.5° | 60.0° |
| C15 | C16 | N3 | N2 | 179.3° | 179.7° |
| C15 | C16 | N3 | C22 | 179.6° | 180.0° |
| C15 | C16 | N2 | C17 | 179.4° | 179.8° |
| C16 | C15 | C14 | H10 | 164.7° | 60.0° |
| C16 | C15 | C14 | H11 | 45.4° | 60.0° |
| C16 | C15 | H12 | H13 | 118.7° | 120.0° |
| C15 | C16 | N3 | H14 | 0.3° | 0.1° |
| N1 | C13 | C12 | C23 | 13.7° | 0.0° |
| N1 | C13 | C12 | O2 | 178.3° | 179.9° |
| N1 | C13 | C12 | C11 | 162.4° | 180.0° |
| C13 | N1 | C14 | H10 | 108.6° | 60.0° |
| C13 | N1 | C14 | H11 | 10.7° | 60.0° |
| C24 | C23 | C12 | H20 | 180.0° | 179.7° |
| C23 | C24 | C9 | H21 | 180.0° | 179.7° |
| C24 | C23 | C12 | C13 | 173.8° | 179.7° |
| C24 | C23 | C12 | C11 | 2.4° | 0.3° |
| C23 | C24 | C9 | C8 | 176.8° | 180.0° |
| C23 | C24 | C9 | C10 | 0.9° | 0.0° |
| C12 | C23 | C24 | C9 | 1.3° | 0.3° |
| C23 | C12 | C13 | C11 | 176.1° | 180.0° |
| C23 | C12 | C13 | O2 | 168.0° | 179.9° |
| C23 | C12 | C11 | C10 | 1.4° | 0.0° |
| C23 | C12 | C11 | H4 | 178.6° | 180.0° |
| C12 | C23 | C24 | H21 | 178.8° | 180.0° |
| C24 | C9 | C8 | C10 | 177.4° | 180.0° |
| C24 | C9 | C8 | C7 | 179.5° | 173.8° |
| C24 | C9 | C10 | C11 | 1.9° | 0.3° |
| C24 | C9 | C10 | H3 | 178.1° | 180.0° |
| C24 | C9 | C8 | H8 | 0.5° | 6.1° |
| C9 | C24 | C23 | H20 | 178.7° | 180.0° |
| C13 | C12 | C11 | C10 | 174.8° | 180.0° |
| C13 | C12 | C11 | H4 | 5.2° | 0.0° |
| C12 | C13 | N1 | H9 | 2.2° | 0.0° |
| C13 | C12 | C23 | H20 | 6.2° | 0.0° |
| O2 | C13 | C12 | C11 | 15.8° | 0.1° |
| O2 | C13 | N1 | H9 | 176.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.7° | 0.3° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C12 | C11 | C10 | H3 | 179.3° | 180.0° |
| C11 | C12 | C23 | H20 | 177.6° | 180.0° |
| C16 | N3 | C22 | H14 | 180.0° | 179.9° |
| N3 | C16 | N2 | C17 | 0.1° | 0.4° |
| C16 | N3 | C22 | C17 | 0.4° | 0.0° |
| C16 | N3 | C22 | C21 | 178.4° | 180.0° |
| N3 | C16 | C15 | H12 | 4.1° | 5.0° |
| N3 | C16 | C15 | H13 | 123.3° | 115.0° |
| N2 | C16 | N3 | C22 | 0.3° | 0.3° |
| C16 | N2 | C17 | C22 | 0.1° | 0.4° |
| C16 | N2 | C17 | C18 | 178.5° | 179.9° |
| N2 | C16 | C15 | H12 | 175.1° | 175.3° |
| N2 | C16 | C15 | H13 | 56.0° | 64.7° |
| N2 | C16 | N3 | H14 | 179.7° | 179.9° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 175.4° | 179.7° |
| C9 | C8 | C7 | C6 | 175.6° | 174.8° |
| C9 | C8 | C7 | O3 | 6.6° | 5.2° |
| C8 | C9 | C10 | H3 | 4.6° | 0.0° |
| C8 | C9 | C24 | H21 | 3.2° | 0.2° |
| C10 | C9 | C8 | C7 | 2.2° | 6.1° |
| C9 | C10 | C11 | H3 | 180.0° | 179.8° |
| C9 | C10 | C11 | H4 | 179.3° | 179.7° |
| C10 | C9 | C8 | H8 | 177.9° | 173.9° |
| C10 | C9 | C24 | H21 | 179.1° | 179.7° |
| N3 | C22 | C17 | N2 | 0.3° | 0.2° |
| N3 | C22 | C17 | C21 | 178.3° | 180.0° |
| N3 | C22 | C17 | C18 | 178.5° | 180.0° |
| N3 | C22 | C21 | C20 | 177.2° | 180.0° |
| N3 | C22 | C21 | H15 | 2.8° | 0.1° |
| C8 | C7 | C6 | O1 | 7.6° | 0.0° |
| C8 | C7 | C6 | O3 | 178.1° | 179.9° |
| C8 | C7 | C6 | C5 | 176.6° | 180.0° |
| C8 | C7 | O3 | C25 | 177.4° | 180.0° |
| O1 | C6 | C7 | C5 | 175.8° | 180.0° |
| O1 | C6 | C7 | O3 | 174.4° | 180.0° |
| O1 | C6 | C5 | C25 | 174.0° | 180.0° |
| O1 | C6 | C5 | C4 | 11.3° | 0.6° |
| N2 | C17 | C22 | C18 | 178.8° | 179.8° |
| N2 | C17 | C22 | C21 | 178.6° | 179.8° |
| N2 | C17 | C18 | C19 | 178.2° | 179.7° |
| N2 | C17 | C18 | H18 | 1.8° | 0.3° |
| C6 | C7 | O3 | C25 | 0.7° | 0.0° |
| C7 | C6 | C5 | C25 | 1.7° | 0.0° |
| C7 | C6 | C5 | C4 | 173.0° | 179.4° |
| C6 | C7 | C8 | H8 | 4.3° | 5.2° |
| O3 | C7 | C6 | C5 | 1.5° | 0.0° |
| C7 | O3 | C25 | C5 | 0.5° | 0.0° |
| C7 | O3 | C25 | C1 | 177.3° | 180.0° |
| O3 | C7 | C8 | H8 | 173.4° | 174.9° |
| C6 | C5 | C25 | O3 | 1.4° | 0.0° |
| C6 | C5 | C25 | C4 | 175.4° | 179.5° |
| C6 | C5 | C25 | C1 | 178.5° | 180.0° |
| C6 | C5 | C4 | C3 | 175.0° | 179.6° |
| C6 | C5 | C4 | H7 | 5.1° | 0.4° |
| C17 | C22 | C21 | C20 | 0.5° | 0.0° |
| C22 | C17 | C18 | C19 | 0.3° | 0.0° |
| C17 | C22 | N3 | H14 | 179.6° | 179.9° |
| C17 | C22 | C21 | H15 | 179.5° | 180.0° |
| C22 | C17 | C18 | H18 | 179.7° | 180.0° |
| C21 | C22 | C17 | C18 | 0.2° | 0.0° |
| C22 | C21 | C20 | H15 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 1.1° | 0.0° |
| C21 | C22 | N3 | H14 | 1.6° | 0.1° |
| C22 | C21 | C20 | H16 | 178.9° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.1° |
| C17 | C18 | C19 | H17 | 179.7° | 180.0° |
| O3 | C25 | C5 | C1 | 177.1° | 180.0° |
| O3 | C25 | C5 | C4 | 174.1° | 179.5° |
| O3 | C25 | C1 | C2 | 173.4° | 179.5° |
| O3 | C25 | C1 | C | 7.7° | 0.3° |
| C21 | C20 | C19 | C18 | 1.0° | 0.0° |
| C21 | C20 | C19 | H16 | 180.0° | 180.0° |
| C21 | C20 | C19 | H17 | 179.0° | 180.0° |
| C25 | C5 | C4 | C3 | 0.8° | 0.3° |
| C5 | C25 | C1 | C2 | 3.1° | 0.5° |
| C5 | C25 | C1 | C | 175.8° | 179.7° |
| C25 | C5 | C4 | H7 | 179.2° | 179.8° |
| C4 | C5 | C25 | C1 | 3.0° | 0.5° |
| C5 | C4 | C3 | H7 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.2° | 0.0° |
| C5 | C4 | C3 | H6 | 178.9° | 179.9° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C18 | C19 | C20 | H16 | 179.0° | 180.0° |
| C25 | C1 | C2 | C | 179.0° | 179.8° |
| C25 | C1 | C2 | C3 | 1.1° | 0.2° |
| C25 | C1 | C | N | 12.5° | 179.7° |
| C25 | C1 | C | O | 167.7° | 0.2° |
| C25 | C1 | C2 | H5 | 178.9° | 179.8° |
| C4 | C3 | C2 | C1 | 1.0° | 0.1° |
| C4 | C3 | C2 | H6 | 180.0° | 179.9° |
| C4 | C3 | C2 | H5 | 179.0° | 179.9° |
| C19 | C20 | C21 | H15 | 178.9° | 180.0° |
| C20 | C19 | C18 | H18 | 179.7° | 180.0° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C2 | C1 | C | N | 168.6° | 0.1° |
| C2 | C1 | C | O | 11.2° | 180.0° |
| C1 | C2 | C3 | H6 | 179.0° | 179.9° |
| C | C1 | C2 | C3 | 177.9° | 180.0° |
| C1 | C | N | O | 179.9° | 179.9° |
| C1 | C | N | H1 | 179.8° | 180.0° |
| C1 | C | N | H2 | 0.2° | 0.2° |
| C | C1 | C2 | H5 | 2.1° | 0.0° |
| C2 | C3 | C4 | H7 | 178.8° | 179.9° |
| C | N | H1 | H2 | 180.0° | 179.8° |
| O | C | N | H1 | 0.0° | 0.1° |
| O | C | N | H2 | 180.0° | 179.8° |
| H3 | C10 | C11 | H4 | 0.7° | 0.0° |
| H5 | C2 | C3 | H6 | 1.0° | 0.1° |
| H6 | C3 | C4 | H7 | 1.2° | 0.1° |
| H9 | N1 | C14 | H10 | 71.4° | 120.0° |
| H9 | N1 | C14 | H11 | 169.3° | 120.0° |
| H10 | C14 | C15 | H12 | 44.3° | 180.0° |
| H10 | C14 | C15 | H13 | 74.9° | 60.0° |
| H11 | C14 | C15 | H12 | 75.0° | 60.0° |
| H11 | C14 | C15 | H13 | 165.8° | 180.0° |
| H15 | C21 | C20 | H16 | 1.1° | 0.0° |
| H16 | C20 | C19 | H17 | 1.0° | 0.0° |
| H17 | C19 | C18 | H18 | 0.3° | 0.0° |
| H20 | C23 | C24 | H21 | 1.2° | 0.3° |
