5KW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | N02 | sing | 1.47Å | 1.40Å | |
| C03 | C04 | sing | 1.53Å | 1.54Å | |
| N02 | C05 | sing | 1.47Å | 1.39Å | |
| N02 | C01 | sing | 1.47Å | 1.30Å | |
| C05 | C06 | sing | 1.53Å | 1.54Å | |
| C04 | N07 | sing | 1.47Å | 1.47Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| N07 | C06 | sing | 1.47Å | 1.47Å | |
| N07 | C08 | sing | 1.40Å | 1.50Å | |
| C26 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| O31 | C29 | doub | 1.21Å | 1.19Å | |
| C08 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.51Å | 1.53Å | |
| C29 | N28 | sing | 1.35Å | 1.46Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | N28 | sing | 1.40Å | 1.46Å | |
| C27 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.40Å | 1.49Å | |
| C22 | O21 | sing | 1.36Å | 1.42Å | |
| N14 | C15 | sing | 1.39Å | 1.48Å | |
| N32 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
| N32 | C20 | sing | 1.33Å | 1.33Å | Aromatic |
| C15 | N16 | sing | 1.32Å | 1.32Å | Aromatic |
| O21 | C20 | sing | 1.35Å | 1.42Å | |
| C20 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| N16 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | CL1 | sing | 1.74Å | 1.78Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| N14 | H17 | sing | 0.97Å | 1.00Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å | |
| N28 | H23 | sing | 0.97Å | 1.00Å | |
| C30 | H24 | sing | 1.09Å | 1.10Å | |
| C30 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | CL2 | sing | 1.80Å | 1.66Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C03 | C04 | 111.2° | 109.4° |
| C03 | N02 | C05 | 112.9° | 110.9° |
| C03 | N02 | C01 | 112.1° | 111.0° |
| N02 | C03 | H5 | 109.0° | 109.5° |
| N02 | C03 | H6 | 109.0° | 109.4° |
| C03 | C04 | N07 | 112.6° | 109.3° |
| C04 | C03 | H5 | 109.0° | 109.5° |
| C04 | C03 | H6 | 109.0° | 109.5° |
| C03 | C04 | H7 | 108.7° | 109.5° |
| C03 | C04 | H8 | 108.7° | 109.5° |
| C05 | N02 | C01 | 112.2° | 111.0° |
| N02 | C05 | C06 | 111.3° | 109.4° |
| N02 | C05 | H9 | 109.0° | 109.5° |
| N02 | C05 | H10 | 109.0° | 109.5° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.4° | 109.5° |
| N02 | C01 | H3 | 109.4° | 109.5° |
| C05 | C06 | N07 | 112.5° | 109.4° |
| C06 | C05 | H9 | 109.0° | 109.5° |
| C06 | C05 | H10 | 109.0° | 109.5° |
| C05 | C06 | H11 | 108.7° | 109.5° |
| C05 | C06 | H12 | 108.7° | 109.5° |
| C04 | N07 | C06 | 112.8° | 110.9° |
| C04 | N07 | C08 | 120.0° | 111.0° |
| N07 | C04 | H7 | 108.7° | 109.5° |
| N07 | C04 | H8 | 108.7° | 109.5° |
| C26 | C25 | C24 | 120.0° | 120.2° |
| C25 | C26 | C27 | 120.0° | 120.0° |
| C26 | C25 | H21 | 120.0° | 119.9° |
| C25 | C26 | H22 | 120.0° | 120.0° |
| C25 | C24 | C23 | 120.0° | 120.2° |
| C25 | C24 | H20 | 120.0° | 119.9° |
| C24 | C25 | H21 | 120.0° | 119.9° |
| C06 | N07 | C08 | 120.1° | 111.0° |
| N07 | C06 | H11 | 108.7° | 109.5° |
| N07 | C06 | H12 | 108.7° | 109.5° |
| N07 | C08 | C11 | 120.0° | 120.0° |
| N07 | C08 | C09 | 120.0° | 120.0° |
| C26 | C27 | N28 | 120.0° | 120.1° |
| C26 | C27 | C22 | 120.0° | 119.8° |
| C27 | C26 | H22 | 120.0° | 119.9° |
| C08 | C11 | C12 | 120.0° | 120.0° |
| C11 | C08 | C09 | 120.0° | 120.0° |
| C08 | C11 | H15 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C12 | C11 | H15 | 120.0° | 120.0° |
| C11 | C12 | H16 | 120.0° | 120.0° |
| O31 | C29 | C30 | 120.0° | 120.0° |
| O31 | C29 | N28 | 120.0° | 120.0° |
| C08 | C09 | C10 | 120.0° | 120.1° |
| C08 | C09 | H13 | 120.0° | 119.9° |
| C24 | C23 | C22 | 120.0° | 120.0° |
| C24 | C23 | H19 | 120.0° | 120.0° |
| C23 | C24 | H20 | 120.0° | 119.9° |
| C30 | C29 | N28 | 119.9° | 120.0° |
| C29 | C30 | H24 | 109.6° | 109.5° |
| C29 | C30 | H25 | 109.6° | 109.5° |
| C29 | C30 | CL2 | 108.8° | 109.5° |
| C29 | N28 | C27 | 120.0° | 120.0° |
| C29 | N28 | H23 | 120.0° | 120.0° |
| C12 | C13 | C10 | 120.0° | 120.0° |
| C12 | C13 | N14 | 120.0° | 120.0° |
| C13 | C12 | H16 | 120.0° | 120.0° |
| N28 | C27 | C22 | 120.0° | 120.0° |
| C27 | N28 | H23 | 120.0° | 120.0° |
| C27 | C22 | C23 | 120.0° | 119.8° |
| C27 | C22 | O21 | 120.0° | 120.2° |
| C09 | C10 | C13 | 120.0° | 120.0° |
| C10 | C09 | H13 | 120.0° | 120.0° |
| C09 | C10 | H14 | 120.0° | 120.1° |
| C23 | C22 | O21 | 120.0° | 120.1° |
| C22 | C23 | H19 | 120.0° | 120.0° |
| C10 | C13 | N14 | 120.0° | 120.1° |
| C13 | C10 | H14 | 120.0° | 119.9° |
| C13 | N14 | C15 | 120.0° | 120.0° |
| C13 | N14 | H17 | 120.0° | 120.1° |
| C22 | O21 | C20 | 109.5° | 118.0° |
| N14 | C15 | N32 | 118.5° | 119.2° |
| N14 | C15 | N16 | 118.6° | 119.1° |
| C15 | N14 | H17 | 120.0° | 119.9° |
| C15 | N32 | C20 | 120.2° | 120.6° |
| N32 | C15 | N16 | 122.9° | 121.7° |
| N32 | C20 | O21 | 120.8° | 120.5° |
| N32 | C20 | C18 | 118.4° | 119.1° |
| C15 | N16 | C17 | 120.6° | 120.9° |
| O21 | C20 | C18 | 120.8° | 120.5° |
| C20 | C18 | C17 | 119.9° | 118.4° |
| C20 | C18 | CL1 | 120.1° | 120.8° |
| N16 | C17 | C18 | 118.1° | 119.3° |
| N16 | C17 | H18 | 120.9° | 120.4° |
| C17 | C18 | CL1 | 120.1° | 120.8° |
| C18 | C17 | H18 | 121.0° | 120.3° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.6° |
| H9 | C05 | H10 | 109.5° | 109.5° |
| H11 | C06 | H12 | 109.5° | 109.5° |
| H24 | C30 | H25 | 109.5° | 109.4° |
| H24 | C30 | CL2 | 109.7° | 109.5° |
| H25 | C30 | CL2 | 109.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C03 | C04 | H5 | 120.3° | 120.0° |
| N02 | C03 | C04 | H6 | 120.3° | 119.9° |
| C03 | N02 | C05 | C01 | 127.8° | 123.9° |
| C03 | N02 | C05 | C06 | 59.4° | 59.3° |
| N02 | C03 | C04 | N07 | 51.5° | 58.4° |
| C03 | N02 | C01 | H1 | 180.0° | 63.8° |
| C03 | N02 | C01 | H2 | 60.0° | 56.2° |
| C03 | N02 | C01 | H3 | 60.0° | 176.2° |
| N02 | C03 | H5 | H6 | 119.2° | 120.0° |
| N02 | C03 | C04 | H7 | 172.0° | 178.3° |
| N02 | C03 | C04 | H8 | 69.0° | 61.6° |
| C03 | N02 | C05 | H9 | 179.6° | 179.3° |
| C03 | N02 | C05 | H10 | 60.9° | 60.7° |
| C04 | C03 | N02 | C05 | 59.2° | 59.3° |
| C04 | C03 | N02 | C01 | 68.6° | 64.5° |
| C03 | C04 | N07 | H7 | 120.5° | 119.9° |
| C03 | C04 | N07 | H8 | 120.5° | 119.9° |
| C03 | C04 | N07 | C06 | 45.3° | 59.3° |
| C03 | C04 | N07 | C08 | 164.2° | 176.8° |
| C04 | C03 | H5 | H6 | 119.2° | 120.1° |
| C03 | C04 | H7 | H8 | 118.5° | 120.0° |
| N02 | C05 | C06 | H9 | 120.3° | 120.0° |
| N02 | C05 | C06 | H10 | 120.3° | 119.9° |
| N02 | C05 | C06 | N07 | 51.7° | 58.3° |
| C05 | N02 | C01 | H1 | 51.7° | 60.0° |
| C05 | N02 | C01 | H2 | 68.2° | 180.0° |
| C05 | N02 | C01 | H3 | 171.8° | 60.0° |
| C05 | N02 | C03 | H5 | 61.0° | 60.7° |
| C05 | N02 | C03 | H6 | 179.5° | 179.3° |
| N02 | C05 | H9 | H10 | 119.2° | 120.1° |
| N02 | C05 | C06 | H11 | 68.7° | 61.6° |
| N02 | C05 | C06 | H12 | 172.2° | 178.4° |
| C01 | N02 | C05 | C06 | 68.4° | 64.6° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.1° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | N02 | C03 | H5 | 171.1° | 175.5° |
| C01 | N02 | C03 | H6 | 51.6° | 55.4° |
| C01 | N02 | C05 | H9 | 51.8° | 55.4° |
| C01 | N02 | C05 | H10 | 171.3° | 175.5° |
| C05 | C06 | N07 | C04 | 45.4° | 59.3° |
| C05 | C06 | N07 | H11 | 120.4° | 119.9° |
| C05 | C06 | N07 | H12 | 120.5° | 120.0° |
| C05 | C06 | N07 | C08 | 164.1° | 176.8° |
| C06 | C05 | H9 | H10 | 119.1° | 120.0° |
| C05 | C06 | H11 | H12 | 118.6° | 120.0° |
| C04 | N07 | C06 | C08 | 150.5° | 123.9° |
| C04 | N07 | C08 | C11 | 155.3° | 0.2° |
| C04 | N07 | C08 | C09 | 24.6° | 180.0° |
| N07 | C04 | C03 | H5 | 68.8° | 61.6° |
| N07 | C04 | C03 | H6 | 171.8° | 178.3° |
| N07 | C04 | H7 | H8 | 118.6° | 120.1° |
| C04 | N07 | C06 | H11 | 75.0° | 60.7° |
| C04 | N07 | C06 | H12 | 165.9° | 179.3° |
| C26 | C25 | C24 | H21 | 180.0° | 179.7° |
| C25 | C26 | C27 | H22 | 180.0° | 179.7° |
| C26 | C25 | C24 | C23 | 0.0° | 0.0° |
| C25 | C26 | C27 | N28 | 180.0° | 180.0° |
| C25 | C26 | C27 | C22 | 0.0° | 0.5° |
| C26 | C25 | C24 | H20 | 179.9° | 180.0° |
| C24 | C25 | C26 | C27 | 0.0° | 0.3° |
| C25 | C24 | C23 | H20 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.0° | 0.0° |
| C25 | C24 | C23 | H19 | 180.0° | 180.0° |
| C24 | C25 | C26 | H22 | 180.0° | 180.0° |
| C06 | N07 | C08 | C11 | 56.4° | 124.1° |
| C06 | N07 | C08 | C09 | 123.7° | 56.2° |
| C06 | N07 | C04 | H7 | 165.8° | 179.2° |
| C06 | N07 | C04 | H8 | 75.1° | 60.6° |
| N07 | C06 | C05 | H9 | 172.0° | 178.4° |
| N07 | C06 | C05 | H10 | 68.5° | 61.6° |
| N07 | C06 | H11 | H12 | 118.6° | 120.0° |
| N07 | C08 | C11 | C09 | 179.9° | 179.8° |
| N07 | C08 | C11 | C12 | 180.0° | 180.0° |
| N07 | C08 | C09 | C10 | 180.0° | 180.0° |
| C08 | N07 | C04 | H7 | 43.7° | 56.9° |
| C08 | N07 | C04 | H8 | 75.3° | 63.3° |
| C08 | N07 | C06 | H11 | 75.4° | 63.2° |
| C08 | N07 | C06 | H12 | 43.7° | 56.8° |
| N07 | C08 | C09 | H13 | 0.0° | 0.0° |
| N07 | C08 | C11 | H15 | 0.0° | 0.0° |
| C26 | C27 | N28 | C29 | 37.4° | 33.8° |
| C26 | C27 | N28 | C22 | 180.0° | 179.5° |
| C26 | C27 | C22 | C23 | 0.0° | 0.5° |
| C26 | C27 | C22 | O21 | 180.0° | 179.7° |
| C27 | C26 | C25 | H21 | 180.0° | 180.0° |
| C26 | C27 | N28 | H23 | 142.6° | 146.2° |
| C08 | C11 | C12 | H15 | 180.0° | 179.9° |
| C08 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C08 | C09 | C10 | 0.1° | 0.3° |
| C11 | C08 | C09 | H13 | 179.9° | 179.8° |
| C08 | C11 | C12 | H16 | 179.9° | 180.0° |
| C12 | C11 | C08 | C09 | 0.1° | 0.2° |
| C11 | C12 | C13 | H16 | 180.0° | 179.9° |
| C11 | C12 | C13 | C10 | 0.1° | 0.3° |
| C11 | C12 | C13 | N14 | 180.0° | 180.0° |
| O31 | C29 | C30 | N28 | 180.0° | 180.0° |
| O31 | C29 | N28 | C27 | 0.0° | 5.8° |
| O31 | C29 | N28 | H23 | 180.0° | 174.2° |
| O31 | C29 | C30 | H24 | 88.1° | 120.0° |
| O31 | C29 | C30 | H25 | 32.1° | 120.0° |
| O31 | C29 | C30 | CL2 | 152.0° | 0.0° |
| C08 | C09 | C10 | H13 | 180.0° | 180.0° |
| C08 | C09 | C10 | C13 | 0.1° | 0.0° |
| C08 | C09 | C10 | H14 | 179.9° | 180.0° |
| C09 | C08 | C11 | H15 | 179.9° | 179.7° |
| C24 | C23 | C22 | C27 | 0.0° | 0.3° |
| C24 | C23 | C22 | H19 | 180.0° | 180.0° |
| C24 | C23 | C22 | O21 | 180.0° | 180.0° |
| C23 | C24 | C25 | H21 | 180.0° | 179.7° |
| C30 | C29 | N28 | C27 | 180.0° | 174.2° |
| C30 | C29 | N28 | H23 | 0.0° | 5.8° |
| C29 | C30 | H24 | H25 | 120.3° | 120.0° |
| C29 | C30 | H24 | CL2 | 119.3° | 120.0° |
| C29 | C30 | H25 | CL2 | 119.3° | 120.0° |
| C29 | N28 | C27 | H23 | 180.0° | 180.0° |
| C29 | N28 | C27 | C22 | 142.6° | 146.8° |
| N28 | C29 | C30 | H24 | 91.9° | 60.0° |
| N28 | C29 | C30 | H25 | 147.9° | 60.0° |
| N28 | C29 | C30 | CL2 | 28.0° | 180.0° |
| C12 | C13 | C10 | C09 | 0.1° | 0.3° |
| C12 | C13 | C10 | N14 | 179.9° | 179.7° |
| C12 | C13 | N14 | C15 | 29.1° | 144.6° |
| C12 | C13 | C10 | H14 | 179.9° | 179.7° |
| C13 | C12 | C11 | H15 | 179.9° | 180.0° |
| C12 | C13 | N14 | H17 | 150.9° | 35.4° |
| N28 | C27 | C22 | C23 | 180.0° | 180.0° |
| N28 | C27 | C22 | O21 | 0.0° | 0.2° |
| N28 | C27 | C26 | H22 | 0.0° | 0.3° |
| C27 | C22 | C23 | O21 | 180.0° | 179.8° |
| C27 | C22 | O21 | C20 | 89.4° | 80.0° |
| C27 | C22 | C23 | H19 | 180.0° | 179.7° |
| C22 | C27 | C26 | H22 | 180.0° | 179.8° |
| C22 | C27 | N28 | H23 | 37.4° | 33.2° |
| C09 | C10 | C13 | H14 | 180.0° | 179.9° |
| C09 | C10 | C13 | N14 | 180.0° | 180.0° |
| C23 | C22 | O21 | C20 | 90.5° | 99.8° |
| C22 | C23 | C24 | H20 | 179.9° | 180.0° |
| C10 | C13 | N14 | C15 | 150.8° | 35.6° |
| C13 | C10 | C09 | H13 | 179.9° | 180.0° |
| C10 | C13 | C12 | H16 | 179.9° | 179.8° |
| C10 | C13 | N14 | H17 | 29.2° | 144.3° |
| C13 | N14 | C15 | H17 | 180.0° | 180.0° |
| C13 | N14 | C15 | N32 | 19.2° | 176.3° |
| C13 | N14 | C15 | N16 | 160.8° | 4.0° |
| N14 | C13 | C10 | H14 | 0.0° | 0.1° |
| N14 | C13 | C12 | H16 | 0.1° | 0.0° |
| C22 | O21 | C20 | N32 | 57.5° | 5.5° |
| C22 | O21 | C20 | C18 | 122.5° | 174.9° |
| O21 | C22 | C23 | H19 | 0.0° | 0.0° |
| N14 | C15 | N32 | N16 | 179.9° | 179.7° |
| N14 | C15 | N32 | C20 | 180.0° | 179.7° |
| N14 | C15 | N16 | C17 | 180.0° | 180.0° |
| C15 | N32 | C20 | O21 | 180.0° | 179.8° |
| C15 | N32 | C20 | C18 | 0.0° | 0.5° |
| N32 | C15 | N16 | C17 | 0.0° | 0.2° |
| N32 | C15 | N14 | H17 | 160.8° | 3.8° |
| C20 | N32 | C15 | N16 | 0.0° | 0.6° |
| N32 | C20 | O21 | C18 | 180.0° | 179.7° |
| N32 | C20 | C18 | C17 | 0.0° | 0.3° |
| N32 | C20 | C18 | CL1 | 180.0° | 179.7° |
| C15 | N16 | C17 | C18 | 0.0° | 0.0° |
| N16 | C15 | N14 | H17 | 19.2° | 176.0° |
| C15 | N16 | C17 | H18 | 180.0° | 180.0° |
| O21 | C20 | C18 | C17 | 180.0° | 179.9° |
| O21 | C20 | C18 | CL1 | 0.0° | 0.0° |
| C20 | C18 | C17 | N16 | 0.0° | 0.0° |
| C20 | C18 | C17 | CL1 | 180.0° | 179.9° |
| C20 | C18 | C17 | H18 | 180.0° | 180.0° |
| N16 | C17 | C18 | H18 | 180.0° | 180.0° |
| N16 | C17 | C18 | CL1 | 180.0° | 180.0° |
| CL1 | C18 | C17 | H18 | 0.0° | 0.1° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H5 | C03 | C04 | H7 | 51.7° | 58.4° |
| H5 | C03 | C04 | H8 | 170.7° | 178.5° |
| H6 | C03 | C04 | H7 | 67.8° | 61.7° |
| H6 | C03 | C04 | H8 | 51.3° | 58.4° |
| H9 | C05 | C06 | H11 | 51.6° | 58.4° |
| H9 | C05 | C06 | H12 | 67.6° | 61.6° |
| H10 | C05 | C06 | H11 | 171.0° | 178.5° |
| H10 | C05 | C06 | H12 | 51.9° | 58.5° |
| H13 | C09 | C10 | H14 | 0.1° | 0.1° |
| H15 | C11 | C12 | H16 | 0.1° | 0.1° |
| H19 | C23 | C24 | H20 | 0.1° | 0.0° |
| H20 | C24 | C25 | H21 | 0.0° | 0.3° |
| H21 | C25 | C26 | H22 | 0.0° | 0.3° |
| H24 | C30 | H25 | CL2 | 120.4° | 120.0° |
