K49
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C27 | sing | 1.35Å | 1.37Å | |
| N1 | C29 | sing | 1.47Å | 1.49Å | |
| C2 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.44Å | Aromatic |
| C2 | N8 | sing | 1.39Å | 1.41Å | |
| C3 | C27 | sing | 1.48Å | 1.50Å | |
| C3 | C4 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| N6 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| N8 | C16 | sing | 1.35Å | 1.36Å | |
| C9 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.31Å | 1.32Å | Aromatic |
| C11 | C15 | sing | 1.51Å | 1.50Å | |
| N12 | C13 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | C16 | sing | 1.48Å | 1.47Å | |
| C14 | N18 | sing | 1.39Å | 1.40Å | |
| C15 | C25 | sing | 1.53Å | 1.55Å | |
| C15 | C26 | sing | 1.53Å | 1.55Å | |
| C16 | O17 | doub | 1.22Å | 1.22Å | |
| N18 | C19 | sing | 1.40Å | 1.40Å | |
| C19 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | N21 | doub | 1.32Å | 1.32Å | Aromatic |
| N21 | C22 | sing | 1.32Å | 1.34Å | Aromatic |
| C22 | N23 | doub | 1.32Å | 1.32Å | Aromatic |
| N23 | C24 | sing | 1.32Å | 1.32Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C27 | O28 | doub | 1.22Å | 1.22Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C30 | O31 | sing | 1.43Å | 1.43Å | |
| C30 | C32 | sing | 1.53Å | 1.53Å | |
| C30 | C33 | sing | 1.53Å | 1.55Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| N8 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N18 | H14 | sing | 0.97Å | 1.00Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| O31 | H19 | sing | 0.97Å | 0.95Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C33 | H23 | sing | 1.09Å | 1.10Å | |
| C33 | H24 | sing | 1.09Å | 1.10Å | |
| C33 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | N1 | C29 | 121.1° | 120.0° |
| N1 | C27 | C3 | 124.1° | 120.0° |
| N1 | C27 | O28 | 119.8° | 120.0° |
| C27 | N1 | H1 | 119.5° | 120.0° |
| N1 | C29 | C30 | 112.5° | 109.5° |
| C29 | N1 | H1 | 119.5° | 120.0° |
| N1 | C29 | H17 | 108.7° | 109.5° |
| N1 | C29 | H18 | 108.7° | 109.4° |
| C7 | C2 | C3 | 118.8° | 118.8° |
| C7 | C2 | N8 | 123.3° | 120.6° |
| C2 | C7 | N6 | 119.5° | 120.8° |
| C2 | C7 | H4 | 120.2° | 119.7° |
| C3 | C2 | N8 | 117.7° | 120.6° |
| C2 | C3 | C27 | 118.0° | 121.0° |
| C2 | C3 | C4 | 118.7° | 118.0° |
| C2 | N8 | C16 | 123.0° | 120.0° |
| C2 | N8 | H12 | 118.5° | 120.0° |
| C27 | C3 | C4 | 123.3° | 121.0° |
| C3 | C27 | O28 | 116.0° | 120.0° |
| C3 | C4 | C5 | 118.2° | 119.1° |
| C3 | C4 | H2 | 120.9° | 120.4° |
| C4 | C5 | N6 | 121.5° | 121.1° |
| C5 | C4 | H2 | 120.9° | 120.5° |
| C4 | C5 | H3 | 119.3° | 119.5° |
| C5 | N6 | C7 | 123.2° | 122.2° |
| N6 | C5 | H3 | 119.3° | 119.4° |
| N6 | C7 | H4 | 120.3° | 119.6° |
| N8 | C16 | C13 | 117.6° | 120.0° |
| N8 | C16 | O17 | 123.8° | 120.0° |
| C16 | N8 | H12 | 118.5° | 120.0° |
| C14 | C9 | C10 | 118.7° | 118.4° |
| C9 | C14 | C13 | 118.1° | 118.9° |
| C9 | C14 | N18 | 121.2° | 120.5° |
| C14 | C9 | H13 | 120.7° | 120.8° |
| C9 | C10 | C11 | 119.7° | 119.4° |
| C9 | C10 | H5 | 120.2° | 120.2° |
| C10 | C9 | H13 | 120.6° | 120.8° |
| C10 | C11 | N12 | 121.3° | 121.1° |
| C10 | C11 | C15 | 122.6° | 119.4° |
| C11 | C10 | H5 | 120.2° | 120.3° |
| N12 | C11 | C15 | 116.1° | 119.5° |
| C11 | N12 | C13 | 121.6° | 121.8° |
| C11 | C15 | C25 | 111.3° | 117.5° |
| C11 | C15 | C26 | 122.1° | 117.5° |
| C11 | C15 | H6 | 117.3° | 115.6° |
| N12 | C13 | C14 | 120.6° | 120.4° |
| N12 | C13 | C16 | 119.9° | 119.8° |
| C14 | C13 | C16 | 119.4° | 119.8° |
| C13 | C14 | N18 | 120.7° | 120.6° |
| C13 | C16 | O17 | 118.5° | 120.0° |
| C14 | N18 | C19 | 120.4° | 120.0° |
| C14 | N18 | H14 | 119.8° | 120.0° |
| C25 | C15 | C26 | 58.9° | 60.0° |
| C15 | C25 | C26 | 60.7° | 60.0° |
| C25 | C15 | H6 | 116.5° | 117.5° |
| C15 | C25 | H15 | 119.9° | 117.5° |
| C15 | C25 | H16 | 119.9° | 117.5° |
| C15 | C26 | C25 | 60.4° | 60.0° |
| C26 | C15 | H6 | 116.5° | 117.5° |
| C15 | C26 | H10 | 119.9° | 117.5° |
| C15 | C26 | H11 | 119.9° | 117.5° |
| N18 | C19 | C24 | 120.2° | 120.9° |
| N18 | C19 | C20 | 120.4° | 120.9° |
| C19 | N18 | H14 | 119.8° | 120.0° |
| C24 | C19 | C20 | 119.4° | 118.3° |
| C19 | C24 | N23 | 119.7° | 119.0° |
| C19 | C24 | H9 | 120.1° | 120.5° |
| C19 | C20 | N21 | 117.2° | 119.0° |
| C19 | C20 | H7 | 121.4° | 120.5° |
| C20 | N21 | C22 | 121.3° | 120.9° |
| N21 | C20 | H7 | 121.5° | 120.5° |
| N21 | C22 | N23 | 123.4° | 122.0° |
| N21 | C22 | H8 | 118.3° | 119.0° |
| C22 | N23 | C24 | 119.1° | 120.9° |
| N23 | C22 | H8 | 118.3° | 119.0° |
| N23 | C24 | H9 | 120.2° | 120.5° |
| C25 | C26 | H10 | 119.9° | 117.5° |
| C25 | C26 | H11 | 119.9° | 117.5° |
| C26 | C25 | H15 | 119.9° | 117.4° |
| C26 | C25 | H16 | 119.9° | 117.5° |
| C29 | C30 | O31 | 109.8° | 109.5° |
| C29 | C30 | C32 | 108.0° | 109.5° |
| C29 | C30 | C33 | 111.1° | 109.5° |
| C30 | C29 | H17 | 108.7° | 109.5° |
| C30 | C29 | H18 | 108.7° | 109.5° |
| O31 | C30 | C32 | 108.8° | 109.4° |
| O31 | C30 | C33 | 107.4° | 109.5° |
| C30 | O31 | H19 | 109.5° | 114.0° |
| C32 | C30 | C33 | 111.7° | 109.5° |
| C30 | C32 | H20 | 109.5° | 109.4° |
| C30 | C32 | H21 | 109.4° | 109.5° |
| C30 | C32 | H22 | 109.5° | 109.5° |
| C30 | C33 | H23 | 109.5° | 109.5° |
| C30 | C33 | H24 | 109.5° | 109.5° |
| C30 | C33 | H25 | 109.5° | 109.4° |
| H10 | C26 | H11 | 109.5° | 115.5° |
| H15 | C25 | H16 | 109.5° | 115.6° |
| H17 | C29 | H18 | 109.5° | 109.5° |
| H20 | C32 | H21 | 109.5° | 109.4° |
| H20 | C32 | H22 | 109.4° | 109.5° |
| H21 | C32 | H22 | 109.5° | 109.5° |
| H23 | C33 | H24 | 109.5° | 109.5° |
| H23 | C33 | H25 | 109.4° | 109.5° |
| H24 | C33 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | N1 | C29 | H1 | 180.0° | 179.8° |
| N1 | C27 | C3 | C2 | 166.8° | 174.3° |
| N1 | C27 | C3 | O28 | 177.1° | 180.0° |
| N1 | C27 | C3 | C4 | 15.9° | 5.7° |
| C27 | N1 | C29 | C30 | 127.2° | 180.0° |
| C27 | N1 | C29 | H17 | 6.7° | 59.9° |
| C27 | N1 | C29 | H18 | 112.4° | 60.0° |
| C29 | N1 | C27 | C3 | 179.8° | 180.0° |
| C29 | N1 | C27 | O28 | 3.3° | 0.1° |
| N1 | C29 | C30 | H17 | 120.4° | 120.0° |
| N1 | C29 | C30 | H18 | 120.5° | 120.0° |
| N1 | C29 | C30 | O31 | 123.8° | 60.0° |
| N1 | C29 | C30 | C32 | 117.7° | 60.0° |
| N1 | C29 | C30 | C33 | 5.1° | 180.0° |
| N1 | C29 | H17 | H18 | 118.6° | 119.9° |
| C7 | C2 | C3 | N8 | 175.5° | 180.0° |
| C7 | C2 | C3 | C27 | 179.1° | 179.5° |
| C7 | C2 | C3 | C4 | 1.6° | 0.5° |
| C2 | C7 | N6 | C5 | 1.4° | 0.6° |
| C2 | C7 | N6 | H4 | 180.0° | 179.2° |
| C7 | C2 | N8 | C16 | 24.5° | 35.0° |
| C7 | C2 | N8 | H12 | 155.5° | 145.0° |
| C2 | C3 | C27 | C4 | 177.3° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C3 | C2 | C7 | N6 | 1.8° | 0.8° |
| C3 | C2 | N8 | C16 | 150.7° | 145.0° |
| C2 | C3 | C27 | O28 | 16.2° | 5.8° |
| C2 | C3 | C4 | H2 | 179.0° | 179.7° |
| C3 | C2 | C7 | H4 | 178.2° | 180.0° |
| C3 | C2 | N8 | H12 | 29.3° | 35.0° |
| N8 | C2 | C3 | C27 | 5.4° | 0.5° |
| N8 | C2 | C3 | C4 | 177.1° | 179.5° |
| N8 | C2 | C7 | N6 | 177.0° | 179.2° |
| C2 | N8 | C16 | H12 | 180.0° | 180.0° |
| C2 | N8 | C16 | C13 | 175.3° | 176.2° |
| C2 | N8 | C16 | O17 | 3.2° | 3.8° |
| N8 | C2 | C7 | H4 | 3.0° | 0.0° |
| C27 | C3 | C4 | C5 | 178.3° | 180.0° |
| C3 | C27 | N1 | H1 | 0.3° | 0.2° |
| C27 | C3 | C4 | H2 | 1.6° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | N6 | 0.5° | 0.3° |
| C4 | C3 | C27 | O28 | 161.2° | 174.2° |
| C3 | C4 | C5 | H3 | 179.5° | 179.8° |
| C4 | C5 | N6 | H3 | 180.0° | 180.0° |
| C4 | C5 | N6 | C7 | 0.7° | 0.0° |
| N6 | C5 | C4 | H2 | 179.4° | 180.0° |
| C5 | N6 | C7 | H4 | 178.6° | 179.8° |
| C7 | N6 | C5 | H3 | 179.3° | 180.0° |
| N8 | C16 | C13 | N12 | 7.6° | 4.2° |
| N8 | C16 | C13 | C14 | 168.6° | 176.4° |
| N8 | C16 | C13 | O17 | 178.6° | 179.9° |
| C14 | C9 | C10 | H13 | 180.0° | 180.0° |
| C14 | C9 | C10 | C11 | 0.7° | 0.1° |
| C9 | C14 | C13 | N12 | 1.7° | 0.3° |
| C9 | C14 | C13 | N18 | 179.7° | 179.7° |
| C9 | C14 | C13 | C16 | 177.8° | 179.7° |
| C9 | C14 | N18 | C19 | 19.8° | 102.7° |
| C14 | C9 | C10 | H5 | 179.3° | 179.7° |
| C9 | C14 | N18 | H14 | 160.2° | 77.4° |
| C9 | C10 | C11 | H5 | 180.0° | 179.8° |
| C9 | C10 | C11 | N12 | 0.3° | 0.2° |
| C9 | C10 | C11 | C15 | 178.6° | 179.7° |
| C10 | C9 | C14 | C13 | 0.2° | 0.0° |
| C10 | C9 | C14 | N18 | 179.9° | 179.7° |
| C10 | C11 | N12 | C15 | 178.9° | 179.9° |
| C10 | C11 | N12 | C13 | 1.2° | 0.5° |
| C10 | C11 | C15 | C25 | 160.0° | 85.0° |
| C10 | C11 | C15 | C26 | 134.2° | 16.4° |
| C10 | C11 | C15 | H6 | 22.2° | 129.3° |
| C11 | C10 | C9 | H13 | 179.3° | 180.0° |
| C11 | N12 | C13 | C14 | 2.2° | 0.5° |
| C11 | N12 | C13 | C16 | 178.3° | 180.0° |
| N12 | C11 | C15 | C25 | 18.9° | 95.0° |
| N12 | C11 | C15 | C26 | 46.8° | 163.6° |
| N12 | C11 | C10 | H5 | 179.7° | 180.0° |
| N12 | C11 | C15 | H6 | 156.8° | 50.7° |
| C15 | C11 | N12 | C13 | 179.9° | 179.4° |
| C11 | C15 | C25 | C26 | 115.5° | 107.5° |
| C11 | C15 | C25 | H6 | 138.2° | 145.0° |
| C11 | C15 | C26 | H6 | 156.6° | 145.0° |
| C15 | C11 | C10 | H5 | 1.4° | 0.0° |
| C11 | C15 | C26 | H10 | 12.6° | 0.0° |
| C11 | C15 | C26 | H11 | 153.4° | 145.0° |
| C11 | C15 | C25 | H15 | 134.8° | 145.1° |
| C11 | C15 | C25 | H16 | 5.8° | 0.0° |
| N12 | C13 | C14 | C16 | 176.1° | 179.5° |
| N12 | C13 | C14 | N18 | 178.6° | 180.0° |
| N12 | C13 | C16 | O17 | 173.8° | 175.8° |
| C14 | C13 | C16 | O17 | 10.0° | 3.7° |
| C13 | C14 | N18 | C19 | 159.8° | 77.6° |
| C13 | C14 | C9 | H13 | 179.8° | 180.0° |
| C13 | C14 | N18 | H14 | 20.2° | 102.3° |
| C16 | C13 | C14 | N18 | 2.5° | 0.5° |
| C13 | C16 | N8 | H12 | 4.7° | 3.8° |
| C14 | N18 | C19 | H14 | 180.0° | 179.8° |
| C14 | N18 | C19 | C24 | 168.6° | 174.4° |
| C14 | N18 | C19 | C20 | 13.5° | 5.7° |
| N18 | C14 | C9 | H13 | 0.1° | 0.3° |
| C25 | C15 | C26 | H6 | 106.4° | 107.5° |
| C15 | C25 | C26 | H15 | 109.7° | 107.5° |
| C15 | C25 | C26 | H16 | 109.7° | 107.5° |
| C25 | C15 | C26 | H10 | 109.6° | 107.5° |
| C25 | C15 | C26 | H11 | 109.6° | 107.5° |
| C15 | C25 | H15 | H16 | 144.3° | 145.8° |
| C15 | C26 | H10 | H11 | 144.5° | 145.6° |
| O17 | C16 | N8 | H12 | 176.8° | 176.2° |
| N18 | C19 | C24 | C20 | 177.9° | 179.9° |
| N18 | C19 | C20 | N21 | 178.4° | 179.9° |
| N18 | C19 | C24 | N23 | 178.6° | 179.4° |
| N18 | C19 | C20 | H7 | 1.6° | 0.3° |
| N18 | C19 | C24 | H9 | 1.4° | 0.1° |
| C24 | C19 | C20 | N21 | 0.5° | 0.0° |
| C19 | C24 | N23 | C22 | 0.2° | 0.7° |
| C19 | C24 | N23 | H9 | 180.0° | 179.5° |
| C24 | C19 | C20 | H7 | 179.5° | 179.8° |
| C24 | C19 | N18 | H14 | 11.4° | 5.4° |
| C19 | C20 | N21 | H7 | 180.0° | 179.8° |
| C19 | C20 | N21 | C22 | 0.1° | 0.2° |
| C20 | C19 | C24 | N23 | 0.7° | 0.5° |
| C20 | C19 | C24 | H9 | 179.4° | 180.0° |
| C20 | C19 | N18 | H14 | 166.5° | 174.5° |
| C20 | N21 | C22 | N23 | 0.6° | 0.1° |
| C20 | N21 | C22 | H8 | 179.5° | 179.5° |
| N21 | C22 | N23 | H8 | 180.0° | 179.4° |
| N21 | C22 | N23 | C24 | 0.4° | 0.6° |
| C22 | N21 | C20 | H7 | 179.9° | 180.0° |
| C22 | N23 | C24 | H9 | 179.8° | 179.7° |
| C24 | N23 | C22 | H8 | 179.7° | 180.0° |
| C25 | C26 | H10 | H11 | 144.5° | 145.7° |
| C26 | C25 | H15 | H16 | 144.4° | 145.6° |
| O28 | C27 | N1 | H1 | 176.7° | 179.7° |
| C29 | C30 | O31 | C32 | 118.0° | 120.0° |
| C29 | C30 | O31 | C33 | 120.9° | 120.0° |
| C29 | C30 | C32 | C33 | 122.5° | 120.0° |
| C30 | C29 | N1 | H1 | 52.8° | 0.2° |
| C30 | C29 | H17 | H18 | 118.6° | 120.1° |
| C29 | C30 | O31 | H19 | 180.0° | 60.0° |
| C29 | C30 | C32 | H20 | 180.0° | 60.0° |
| C29 | C30 | C32 | H21 | 60.0° | 179.9° |
| C29 | C30 | C32 | H22 | 60.0° | 60.0° |
| C29 | C30 | C33 | H23 | 180.0° | 60.0° |
| C29 | C30 | C33 | H24 | 60.0° | 180.0° |
| C29 | C30 | C33 | H25 | 60.0° | 60.0° |
| O31 | C30 | C32 | C33 | 118.4° | 120.0° |
| O31 | C30 | C29 | H17 | 3.4° | 180.0° |
| O31 | C30 | C29 | H18 | 115.7° | 60.0° |
| O31 | C30 | C32 | H20 | 60.8° | 180.0° |
| O31 | C30 | C32 | H21 | 59.2° | 60.1° |
| O31 | C30 | C32 | H22 | 179.2° | 60.0° |
| O31 | C30 | C33 | H23 | 59.9° | 60.0° |
| O31 | C30 | C33 | H24 | 179.9° | 60.0° |
| O31 | C30 | C33 | H25 | 60.1° | 180.0° |
| C32 | C30 | C29 | H17 | 121.8° | 60.0° |
| C32 | C30 | C29 | H18 | 2.7° | 180.0° |
| C32 | C30 | O31 | H19 | 62.0° | 180.0° |
| C30 | C32 | H20 | H21 | 120.0° | 120.0° |
| C30 | C32 | H20 | H22 | 120.0° | 120.0° |
| C30 | C32 | H21 | H22 | 120.0° | 120.1° |
| C32 | C30 | C33 | H23 | 59.3° | 180.0° |
| C32 | C30 | C33 | H24 | 60.7° | 59.9° |
| C32 | C30 | C33 | H25 | 179.3° | 60.1° |
| C33 | C30 | C29 | H17 | 115.3° | 60.0° |
| C33 | C30 | C29 | H18 | 125.6° | 60.0° |
| C33 | C30 | O31 | H19 | 59.0° | 60.0° |
| C33 | C30 | C32 | H20 | 57.5° | 60.1° |
| C33 | C30 | C32 | H21 | 177.5° | 59.9° |
| C33 | C30 | C32 | H22 | 62.5° | 180.0° |
| C30 | C33 | H23 | H24 | 120.0° | 120.1° |
| C30 | C33 | H23 | H25 | 120.0° | 120.0° |
| C30 | C33 | H24 | H25 | 120.0° | 120.0° |
| H1 | N1 | C29 | H17 | 173.3° | 120.3° |
| H1 | N1 | C29 | H18 | 67.6° | 119.8° |
| H2 | C4 | C5 | H3 | 0.6° | 0.0° |
| H5 | C10 | C9 | H13 | 0.7° | 0.3° |
| H6 | C15 | C26 | H10 | 144.0° | 145.0° |
| H6 | C15 | C26 | H11 | 3.2° | 0.1° |
| H6 | C15 | C25 | H15 | 3.4° | 0.1° |
| H6 | C15 | C25 | H16 | 144.1° | 145.1° |
| H10 | C26 | C25 | H15 | 140.7° | 145.0° |
| H10 | C26 | C25 | H16 | 0.1° | 0.0° |
| H11 | C26 | C25 | H15 | 0.1° | 0.0° |
| H11 | C26 | C25 | H16 | 140.8° | 145.0° |
| H20 | C32 | H21 | H22 | 120.0° | 120.0° |
| H23 | C33 | H24 | H25 | 119.9° | 120.0° |
