3CW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C06 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | N05 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C01 | sing | 1.48Å | 1.56Å | |
| C09 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | CL16 | sing | 1.74Å | 1.81Å | |
| N05 | C04 | sing | 1.33Å | 1.33Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.57Å | |
| C21 | N07 | sing | 1.47Å | 1.47Å | |
| C01 | N02 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | CL15 | sing | 1.74Å | 1.81Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C04 | N07 | sing | 1.39Å | 1.51Å | |
| C04 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| N02 | C03 | sing | 1.32Å | 1.33Å | Aromatic |
| N07 | C17 | sing | 1.47Å | 1.46Å | |
| C03 | C24 | sing | 1.51Å | 1.55Å | |
| C19 | C22 | sing | 1.53Å | 1.57Å | |
| C19 | N23 | sing | 1.47Å | 1.43Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| O25 | C24 | sing | 1.43Å | 1.43Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| N23 | H20 | sing | 1.01Å | 1.00Å | |
| N23 | H21 | sing | 1.01Å | 1.00Å | |
| O25 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C06 | N05 | 118.5° | 120.0° |
| C08 | C06 | C01 | 122.2° | 120.0° |
| C06 | C08 | H4 | 109.5° | 109.5° |
| C06 | C08 | H5 | 109.5° | 109.4° |
| C06 | C08 | H6 | 109.5° | 109.5° |
| C10 | C11 | C12 | 120.2° | 120.2° |
| C11 | C10 | C09 | 120.4° | 119.9° |
| C10 | C11 | H1 | 119.9° | 119.9° |
| C11 | C10 | H2 | 119.8° | 120.0° |
| C11 | C12 | C13 | 119.6° | 120.3° |
| C12 | C11 | H1 | 119.9° | 119.9° |
| C11 | C12 | H3 | 120.2° | 119.9° |
| C10 | C09 | C01 | 118.4° | 120.1° |
| C10 | C09 | C14 | 119.5° | 119.8° |
| C09 | C10 | H2 | 119.8° | 120.1° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| C12 | C13 | CL16 | 120.2° | 120.0° |
| C13 | C12 | H3 | 120.2° | 119.8° |
| N05 | C06 | C01 | 119.3° | 120.0° |
| C06 | N05 | C04 | 121.6° | 120.0° |
| C06 | C01 | C09 | 124.6° | 120.0° |
| C06 | C01 | N02 | 119.2° | 120.0° |
| C01 | C09 | C14 | 122.1° | 120.1° |
| C09 | C01 | N02 | 116.2° | 120.0° |
| C09 | C14 | C13 | 120.0° | 119.8° |
| C09 | C14 | CL15 | 121.5° | 120.1° |
| C14 | C13 | CL16 | 119.5° | 120.0° |
| C13 | C14 | CL15 | 118.5° | 120.1° |
| N05 | C04 | N07 | 118.1° | 120.0° |
| N05 | C04 | C03 | 118.9° | 120.1° |
| C20 | C21 | N07 | 115.1° | 109.6° |
| C21 | C20 | C19 | 111.8° | 109.3° |
| C21 | C20 | H11 | 108.9° | 109.5° |
| C21 | C20 | H12 | 108.9° | 109.5° |
| C20 | C21 | H13 | 108.0° | 109.5° |
| C20 | C21 | H14 | 108.0° | 109.5° |
| C21 | N07 | C04 | 117.3° | 111.1° |
| C21 | N07 | C17 | 122.5° | 111.2° |
| N07 | C21 | H13 | 108.0° | 109.4° |
| N07 | C21 | H14 | 108.0° | 109.5° |
| C01 | N02 | C03 | 121.6° | 120.0° |
| C20 | C19 | C22 | 109.6° | 109.5° |
| C20 | C19 | N23 | 110.5° | 109.6° |
| C20 | C19 | C18 | 107.7° | 109.1° |
| C19 | C20 | H11 | 108.9° | 109.5° |
| C19 | C20 | H12 | 108.9° | 109.5° |
| N07 | C04 | C03 | 123.0° | 120.0° |
| C04 | N07 | C17 | 118.5° | 111.0° |
| C04 | C03 | N02 | 119.5° | 120.0° |
| C04 | C03 | C24 | 123.4° | 120.0° |
| N02 | C03 | C24 | 117.1° | 120.0° |
| N07 | C17 | C18 | 114.3° | 109.5° |
| N07 | C17 | H7 | 108.2° | 109.5° |
| N07 | C17 | H8 | 108.3° | 109.5° |
| C03 | C24 | O25 | 108.7° | 109.4° |
| C03 | C24 | H18 | 109.6° | 109.4° |
| C03 | C24 | H19 | 109.7° | 109.5° |
| C22 | C19 | N23 | 109.2° | 109.5° |
| C22 | C19 | C18 | 110.5° | 109.5° |
| C19 | C22 | H15 | 109.5° | 109.5° |
| C19 | C22 | H16 | 109.5° | 109.5° |
| C19 | C22 | H17 | 109.5° | 109.5° |
| N23 | C19 | C18 | 109.4° | 109.5° |
| C19 | N23 | H20 | 109.5° | 111.0° |
| C19 | N23 | H21 | 109.5° | 111.0° |
| C19 | C18 | C17 | 110.2° | 109.3° |
| C19 | C18 | H9 | 109.3° | 109.5° |
| C19 | C18 | H10 | 109.3° | 109.5° |
| O25 | C24 | H18 | 109.7° | 109.5° |
| O25 | C24 | H19 | 109.7° | 109.5° |
| C24 | O25 | H23 | 109.5° | 114.0° |
| C18 | C17 | H7 | 108.2° | 109.5° |
| C18 | C17 | H8 | 108.3° | 109.4° |
| C17 | C18 | H9 | 109.3° | 109.6° |
| C17 | C18 | H10 | 109.3° | 109.5° |
| H4 | C08 | H5 | 109.5° | 109.5° |
| H4 | C08 | H6 | 109.4° | 109.5° |
| H5 | C08 | H6 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.4° |
| H15 | C22 | H16 | 109.4° | 109.5° |
| H15 | C22 | H17 | 109.5° | 109.4° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H18 | C24 | H19 | 109.5° | 109.5° |
| H20 | N23 | H21 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C06 | N05 | C01 | 179.9° | 180.0° |
| C08 | C06 | C01 | C09 | 0.2° | 0.3° |
| C08 | C06 | N05 | C04 | 179.8° | 180.0° |
| C08 | C06 | C01 | N02 | 179.7° | 180.0° |
| C06 | C08 | H4 | H5 | 120.0° | 120.0° |
| C06 | C08 | H4 | H6 | 120.0° | 120.0° |
| C06 | C08 | H5 | H6 | 120.0° | 120.0° |
| C10 | C11 | C12 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | H2 | 180.0° | 179.6° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| C11 | C10 | C09 | C01 | 179.1° | 180.0° |
| C11 | C10 | C09 | C14 | 1.2° | 0.0° |
| C10 | C11 | C12 | H3 | 179.8° | 179.9° |
| C12 | C11 | C10 | C09 | 0.4° | 0.3° |
| C11 | C12 | C13 | H3 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | CL16 | 179.9° | 180.0° |
| C12 | C11 | C10 | H2 | 179.6° | 180.0° |
| C10 | C09 | C01 | C06 | 118.7° | 51.2° |
| C10 | C09 | C01 | C14 | 177.8° | 180.0° |
| C10 | C09 | C14 | C13 | 1.4° | 0.3° |
| C10 | C09 | C01 | N02 | 61.2° | 128.6° |
| C10 | C09 | C14 | CL15 | 179.4° | 180.0° |
| C09 | C10 | C11 | H1 | 179.6° | 180.0° |
| C12 | C13 | C14 | C09 | 0.8° | 0.3° |
| C12 | C13 | C14 | CL16 | 179.9° | 180.0° |
| C12 | C13 | C14 | CL15 | 179.9° | 180.0° |
| C13 | C12 | C11 | H1 | 179.8° | 180.0° |
| N05 | C06 | C01 | C09 | 179.9° | 179.7° |
| N05 | C06 | C01 | N02 | 0.2° | 0.0° |
| C06 | N05 | C04 | N07 | 179.8° | 180.0° |
| C06 | N05 | C04 | C03 | 0.0° | 0.1° |
| N05 | C06 | C08 | H4 | 0.0° | 95.1° |
| N05 | C06 | C08 | H5 | 120.0° | 144.9° |
| N05 | C06 | C08 | H6 | 120.0° | 24.9° |
| C06 | C01 | C09 | N02 | 179.9° | 179.7° |
| C06 | C01 | C09 | C14 | 63.4° | 128.8° |
| C01 | C06 | N05 | C04 | 0.1° | 0.1° |
| C06 | C01 | N02 | C03 | 0.3° | 0.0° |
| C01 | C06 | C08 | H4 | 179.9° | 84.9° |
| C01 | C06 | C08 | H5 | 60.1° | 35.1° |
| C01 | C06 | C08 | H6 | 59.9° | 155.1° |
| C01 | C09 | C14 | C13 | 179.2° | 179.7° |
| C01 | C09 | C14 | CL15 | 1.5° | 0.0° |
| C09 | C01 | N02 | C03 | 179.8° | 179.7° |
| C01 | C09 | C10 | H2 | 0.9° | 0.4° |
| C09 | C14 | C13 | CL15 | 179.2° | 179.7° |
| C09 | C14 | C13 | CL16 | 179.3° | 179.7° |
| C14 | C09 | C01 | N02 | 116.7° | 51.5° |
| C14 | C09 | C10 | H2 | 178.8° | 179.7° |
| C14 | C13 | C12 | H3 | 180.0° | 179.8° |
| CL16 | C13 | C14 | CL15 | 0.1° | 0.0° |
| CL16 | C13 | C12 | H3 | 0.1° | 0.3° |
| N05 | C04 | N07 | C21 | 49.3° | 60.6° |
| N05 | C04 | N07 | C03 | 179.8° | 179.9° |
| N05 | C04 | C03 | N02 | 0.1° | 0.1° |
| N05 | C04 | N07 | C17 | 116.4° | 63.6° |
| N05 | C04 | C03 | C24 | 179.7° | 180.0° |
| C20 | C21 | N07 | H13 | 120.8° | 120.1° |
| C20 | C21 | N07 | H14 | 120.8° | 120.1° |
| C21 | C20 | C19 | H11 | 120.4° | 120.0° |
| C21 | C20 | C19 | H12 | 120.4° | 119.9° |
| C20 | C21 | N07 | C04 | 143.7° | 174.2° |
| C20 | C21 | N07 | C17 | 21.4° | 61.8° |
| C21 | C20 | C19 | C22 | 61.5° | 177.5° |
| C21 | C20 | C19 | N23 | 178.2° | 62.3° |
| C21 | C20 | C19 | C18 | 58.8° | 57.7° |
| C21 | C20 | H11 | H12 | 118.9° | 120.1° |
| C20 | C21 | H13 | H14 | 117.4° | 120.0° |
| N07 | C21 | C20 | C19 | 37.0° | 59.2° |
| C21 | N07 | C04 | C17 | 165.7° | 124.2° |
| C21 | N07 | C04 | C03 | 130.9° | 119.3° |
| C21 | N07 | C17 | C18 | 27.1° | 61.8° |
| C21 | N07 | C17 | H7 | 93.6° | 58.3° |
| C21 | N07 | C17 | H8 | 147.8° | 178.3° |
| N07 | C21 | C20 | H11 | 83.3° | 60.8° |
| N07 | C21 | C20 | H12 | 157.4° | 179.1° |
| N07 | C21 | H13 | H14 | 117.4° | 120.0° |
| C01 | N02 | C03 | C04 | 0.2° | 0.0° |
| C01 | N02 | C03 | C24 | 179.8° | 180.0° |
| C20 | C19 | C22 | N23 | 121.1° | 120.2° |
| C20 | C19 | C22 | C18 | 118.6° | 119.7° |
| C20 | C19 | N23 | C18 | 118.4° | 119.7° |
| C20 | C19 | C18 | C17 | 64.6° | 57.7° |
| C20 | C19 | C18 | H9 | 55.5° | 62.3° |
| C20 | C19 | C18 | H10 | 175.3° | 177.6° |
| C19 | C20 | H11 | H12 | 119.0° | 120.1° |
| C19 | C20 | C21 | H13 | 83.8° | 179.2° |
| C19 | C20 | C21 | H14 | 157.9° | 60.9° |
| C20 | C19 | C22 | H15 | 180.0° | 60.2° |
| C20 | C19 | C22 | H16 | 60.0° | 59.8° |
| C20 | C19 | C22 | H17 | 60.0° | 179.8° |
| C20 | C19 | N23 | H20 | 180.0° | 60.2° |
| C20 | C19 | N23 | H21 | 60.0° | 175.9° |
| N07 | C04 | C03 | N02 | 179.9° | 179.9° |
| N07 | C04 | C03 | C24 | 0.5° | 0.1° |
| C04 | N07 | C17 | C18 | 137.9° | 174.1° |
| C04 | N07 | C17 | H7 | 101.4° | 65.8° |
| C04 | N07 | C17 | H8 | 17.2° | 54.1° |
| C04 | N07 | C21 | H13 | 95.5° | 54.1° |
| C04 | N07 | C21 | H14 | 22.9° | 65.8° |
| C04 | C03 | N02 | C24 | 179.6° | 180.0° |
| C03 | C04 | N07 | C17 | 63.4° | 116.5° |
| C04 | C03 | C24 | O25 | 137.6° | 89.7° |
| C04 | C03 | C24 | H18 | 102.5° | 150.4° |
| C04 | C03 | C24 | H19 | 17.7° | 30.3° |
| N02 | C03 | C24 | O25 | 42.0° | 90.4° |
| N02 | C03 | C24 | H18 | 77.9° | 29.6° |
| N02 | C03 | C24 | H19 | 161.9° | 149.6° |
| N07 | C17 | C18 | C19 | 48.3° | 59.2° |
| N07 | C17 | C18 | H7 | 120.7° | 120.0° |
| N07 | C17 | C18 | H8 | 120.7° | 120.0° |
| N07 | C17 | H7 | H8 | 117.8° | 120.0° |
| N07 | C17 | C18 | H9 | 71.8° | 60.7° |
| N07 | C17 | C18 | H10 | 168.4° | 179.1° |
| C17 | N07 | C21 | H13 | 99.4° | 178.2° |
| C17 | N07 | C21 | H14 | 142.2° | 58.3° |
| C03 | C24 | O25 | H18 | 119.9° | 119.9° |
| C03 | C24 | O25 | H19 | 119.9° | 120.0° |
| C03 | C24 | H18 | H19 | 120.4° | 120.0° |
| C03 | C24 | O25 | H23 | 180.0° | 180.0° |
| C22 | C19 | N23 | C18 | 121.1° | 120.1° |
| C22 | C19 | C18 | C17 | 55.1° | 177.6° |
| C22 | C19 | C18 | H9 | 175.2° | 57.6° |
| C22 | C19 | C18 | H10 | 65.0° | 62.5° |
| C22 | C19 | C20 | H11 | 178.2° | 57.6° |
| C22 | C19 | C20 | H12 | 58.9° | 62.5° |
| C19 | C22 | H15 | H16 | 120.0° | 120.1° |
| C19 | C22 | H15 | H17 | 120.0° | 120.0° |
| C19 | C22 | H16 | H17 | 120.0° | 120.1° |
| C22 | C19 | N23 | H20 | 59.5° | 60.0° |
| C22 | C19 | N23 | H21 | 179.4° | 63.9° |
| N23 | C19 | C18 | C17 | 175.3° | 62.3° |
| N23 | C19 | C18 | H9 | 64.6° | 177.7° |
| N23 | C19 | C18 | H10 | 55.2° | 57.7° |
| N23 | C19 | C20 | H11 | 57.9° | 177.7° |
| N23 | C19 | C20 | H12 | 61.4° | 57.7° |
| N23 | C19 | C22 | H15 | 58.9° | 60.0° |
| N23 | C19 | C22 | H16 | 61.1° | 180.0° |
| N23 | C19 | C22 | H17 | 178.9° | 59.9° |
| C19 | N23 | H20 | H21 | 120.0° | 123.9° |
| C19 | C18 | C17 | H9 | 120.1° | 119.9° |
| C19 | C18 | C17 | H10 | 120.1° | 119.9° |
| C19 | C18 | C17 | H7 | 72.4° | 60.8° |
| C19 | C18 | C17 | H8 | 169.0° | 179.2° |
| C19 | C18 | H9 | H10 | 119.7° | 120.1° |
| C18 | C19 | C20 | H11 | 61.5° | 62.3° |
| C18 | C19 | C20 | H12 | 179.2° | 177.6° |
| C18 | C19 | C22 | H15 | 61.5° | 179.9° |
| C18 | C19 | C22 | H16 | 178.6° | 59.8° |
| C18 | C19 | C22 | H17 | 58.6° | 60.2° |
| C18 | C19 | N23 | H20 | 61.6° | 179.9° |
| C18 | C19 | N23 | H21 | 58.4° | 56.2° |
| O25 | C24 | H18 | H19 | 120.4° | 120.1° |
| C18 | C17 | H7 | H8 | 117.8° | 120.0° |
| C17 | C18 | H9 | H10 | 119.6° | 120.1° |
| H1 | C11 | C10 | H2 | 0.4° | 0.3° |
| H1 | C11 | C12 | H3 | 0.2° | 0.2° |
| H4 | C08 | H5 | H6 | 120.0° | 120.1° |
| H7 | C17 | C18 | H9 | 167.5° | 179.2° |
| H7 | C17 | C18 | H10 | 47.8° | 59.1° |
| H8 | C17 | C18 | H9 | 48.9° | 59.2° |
| H8 | C17 | C18 | H10 | 70.9° | 60.9° |
| H11 | C20 | C21 | H13 | 155.9° | 59.2° |
| H11 | C20 | C21 | H14 | 37.5° | 179.2° |
| H12 | C20 | C21 | H13 | 36.6° | 60.8° |
| H12 | C20 | C21 | H14 | 81.8° | 59.1° |
| H15 | C22 | H16 | H17 | 120.0° | 119.9° |
| H18 | C24 | O25 | H23 | 60.1° | 60.1° |
| H19 | C24 | O25 | H23 | 60.1° | 60.0° |
