MW4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C15 | sing | 1.74Å | 1.73Å | |
| C15 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| F14 | C13 | sing | 1.35Å | 1.41Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.46Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.44Å | |
| N10 | C08 | sing | 1.35Å | 1.43Å | |
| C08 | O09 | doub | 1.21Å | 1.24Å | |
| C08 | C07 | sing | 1.51Å | 1.56Å | |
| C07 | C19 | sing | 1.53Å | 1.54Å | |
| C07 | C06 | sing | 1.53Å | 1.58Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C20 | C21 | sing | 1.53Å | 1.57Å | |
| C06 | N05 | sing | 1.47Å | 1.48Å | |
| C21 | N05 | sing | 1.47Å | 1.48Å | |
| N05 | C04 | sing | 1.35Å | 1.42Å | |
| C04 | O03 | sing | 1.35Å | 1.42Å | |
| C04 | O22 | doub | 1.22Å | 1.24Å | |
| O03 | C02 | sing | 1.45Å | 1.47Å | |
| C02 | C01 | sing | 1.53Å | 1.57Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C02 | H13 | sing | 1.09Å | 1.10Å | |
| C02 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| N10 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C15 | C17 | 117.7° | 119.9° |
| CL1 | C15 | C13 | 122.7° | 120.0° |
| C17 | C15 | C13 | 119.6° | 120.1° |
| C15 | C17 | C18 | 118.9° | 120.1° |
| C15 | C17 | H2 | 120.5° | 120.0° |
| C15 | C13 | F14 | 119.9° | 120.0° |
| C15 | C13 | C12 | 123.5° | 120.0° |
| C17 | C18 | C11 | 121.4° | 120.0° |
| C18 | C17 | H2 | 120.5° | 119.9° |
| C17 | C18 | H3 | 119.3° | 120.1° |
| F14 | C13 | C12 | 116.6° | 120.0° |
| C13 | C12 | C11 | 117.3° | 119.9° |
| C13 | C12 | H1 | 121.4° | 120.1° |
| C18 | C11 | C12 | 119.2° | 119.9° |
| C18 | C11 | N10 | 117.2° | 120.1° |
| C11 | C18 | H3 | 119.3° | 119.9° |
| C12 | C11 | N10 | 123.5° | 120.1° |
| C11 | C12 | H1 | 121.4° | 120.0° |
| C11 | N10 | C08 | 129.0° | 120.0° |
| C11 | N10 | H18 | 115.5° | 120.0° |
| N10 | C08 | O09 | 121.6° | 120.0° |
| N10 | C08 | C07 | 120.2° | 120.0° |
| C08 | N10 | H18 | 115.5° | 120.0° |
| O09 | C08 | C07 | 118.2° | 120.0° |
| C08 | C07 | C19 | 112.1° | 109.5° |
| C08 | C07 | C06 | 112.5° | 109.5° |
| C08 | C07 | H17 | 107.8° | 109.5° |
| C19 | C07 | C06 | 108.6° | 109.3° |
| C07 | C19 | C20 | 110.1° | 109.5° |
| C07 | C19 | H4 | 109.3° | 109.5° |
| C07 | C19 | H5 | 109.3° | 109.4° |
| C19 | C07 | H17 | 108.0° | 109.5° |
| C07 | C06 | N05 | 112.9° | 108.7° |
| C07 | C06 | H15 | 108.6° | 109.6° |
| C07 | C06 | H16 | 108.6° | 109.7° |
| C06 | C07 | H17 | 107.6° | 109.5° |
| C19 | C20 | C21 | 111.9° | 109.3° |
| C20 | C19 | H4 | 109.3° | 109.5° |
| C20 | C19 | H5 | 109.3° | 109.4° |
| C19 | C20 | H6 | 108.8° | 109.5° |
| C19 | C20 | H7 | 108.9° | 109.5° |
| C20 | C21 | N05 | 112.6° | 108.8° |
| C21 | C20 | H6 | 108.9° | 109.5° |
| C21 | C20 | H7 | 108.8° | 109.5° |
| C20 | C21 | H8 | 108.7° | 109.6° |
| C20 | C21 | H9 | 108.7° | 109.6° |
| C06 | N05 | C21 | 115.6° | 118.8° |
| C06 | N05 | C04 | 121.3° | 120.6° |
| N05 | C06 | H15 | 108.6° | 109.6° |
| N05 | C06 | H16 | 108.6° | 109.6° |
| C21 | N05 | C04 | 123.0° | 120.6° |
| N05 | C21 | H8 | 108.7° | 109.6° |
| N05 | C21 | H9 | 108.7° | 109.6° |
| N05 | C04 | O03 | 120.0° | 120.0° |
| N05 | C04 | O22 | 120.5° | 120.0° |
| O03 | C04 | O22 | 119.4° | 120.0° |
| C04 | O03 | C02 | 120.4° | 117.0° |
| O03 | C02 | C01 | 111.8° | 109.5° |
| O03 | C02 | H13 | 108.9° | 109.5° |
| O03 | C02 | H14 | 108.9° | 109.4° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.4° | 109.4° |
| C02 | C01 | H12 | 109.5° | 109.4° |
| C01 | C02 | H13 | 108.9° | 109.5° |
| C01 | C02 | H14 | 108.9° | 109.5° |
| H4 | C19 | H5 | 109.5° | 109.4° |
| H6 | C20 | H7 | 109.5° | 109.6° |
| H8 | C21 | H9 | 109.5° | 109.7° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H12 | 109.5° | 109.5° |
| H11 | C01 | H12 | 109.5° | 109.5° |
| H13 | C02 | H14 | 109.5° | 109.4° |
| H15 | C06 | H16 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C15 | C17 | C13 | 179.9° | 179.7° |
| CL1 | C15 | C17 | C18 | 179.8° | 180.0° |
| CL1 | C15 | C13 | F14 | 0.0° | 0.3° |
| CL1 | C15 | C13 | C12 | 179.9° | 179.7° |
| CL1 | C15 | C17 | H2 | 0.2° | 0.6° |
| C15 | C17 | C18 | H2 | 180.0° | 179.4° |
| C17 | C15 | C13 | F14 | 179.9° | 179.9° |
| C17 | C15 | C13 | C12 | 0.1° | 0.1° |
| C15 | C17 | C18 | C11 | 0.8° | 0.6° |
| C15 | C17 | C18 | H3 | 179.3° | 179.5° |
| C13 | C15 | C17 | C18 | 0.2° | 0.4° |
| C15 | C13 | F14 | C12 | 180.0° | 180.0° |
| C15 | C13 | C12 | C11 | 0.9° | 0.0° |
| C15 | C13 | C12 | H1 | 179.1° | 179.8° |
| C13 | C15 | C17 | H2 | 179.8° | 179.7° |
| C17 | C18 | C11 | H3 | 180.0° | 179.8° |
| C17 | C18 | C11 | C12 | 1.8° | 0.5° |
| C17 | C18 | C11 | N10 | 178.4° | 179.5° |
| F14 | C13 | C12 | C11 | 179.1° | 180.0° |
| F14 | C13 | C12 | H1 | 1.0° | 0.2° |
| C13 | C12 | C11 | C18 | 1.8° | 0.2° |
| C13 | C12 | C11 | H1 | 180.0° | 179.8° |
| C13 | C12 | C11 | N10 | 178.2° | 179.8° |
| C18 | C11 | C12 | N10 | 176.3° | 180.0° |
| C18 | C11 | N10 | C08 | 174.1° | 145.0° |
| C18 | C11 | C12 | H1 | 178.1° | 180.0° |
| C11 | C18 | C17 | H2 | 179.2° | 180.0° |
| C18 | C11 | N10 | H18 | 5.9° | 35.1° |
| C12 | C11 | N10 | C08 | 2.2° | 35.0° |
| C12 | C11 | C18 | H3 | 178.2° | 179.6° |
| C12 | C11 | N10 | H18 | 177.7° | 145.0° |
| C11 | N10 | C08 | H18 | 180.0° | 180.0° |
| C11 | N10 | C08 | O09 | 2.2° | 4.6° |
| C11 | N10 | C08 | C07 | 177.2° | 175.4° |
| N10 | C11 | C12 | H1 | 1.8° | 0.0° |
| N10 | C11 | C18 | H3 | 1.7° | 0.4° |
| N10 | C08 | O09 | C07 | 179.4° | 179.9° |
| N10 | C08 | C07 | C19 | 90.3° | 179.9° |
| N10 | C08 | C07 | C06 | 146.9° | 60.1° |
| N10 | C08 | C07 | H17 | 28.5° | 59.9° |
| O09 | C08 | C07 | C19 | 90.3° | 0.0° |
| O09 | C08 | C07 | C06 | 32.4° | 119.8° |
| O09 | C08 | C07 | H17 | 150.9° | 120.1° |
| O09 | C08 | N10 | H18 | 177.8° | 175.4° |
| C08 | C07 | C19 | C06 | 124.9° | 119.9° |
| C08 | C07 | C19 | H17 | 118.7° | 120.1° |
| C08 | C07 | C06 | H17 | 118.6° | 120.1° |
| C08 | C07 | C19 | C20 | 169.5° | 178.7° |
| C08 | C07 | C06 | N05 | 157.4° | 174.6° |
| C08 | C07 | C19 | H4 | 49.4° | 61.3° |
| C08 | C07 | C19 | H5 | 70.4° | 58.7° |
| C08 | C07 | C06 | H15 | 36.8° | 54.9° |
| C08 | C07 | C06 | H16 | 82.1° | 65.6° |
| C07 | C08 | N10 | H18 | 2.8° | 4.7° |
| C19 | C07 | C06 | H17 | 116.7° | 120.0° |
| C07 | C19 | C20 | H4 | 120.1° | 120.1° |
| C07 | C19 | C20 | H5 | 120.1° | 120.0° |
| C07 | C19 | C20 | C21 | 37.1° | 61.4° |
| C19 | C07 | C06 | N05 | 32.7° | 54.7° |
| C07 | C19 | H4 | H5 | 119.7° | 119.9° |
| C07 | C19 | C20 | H6 | 83.2° | 58.5° |
| C07 | C19 | C20 | H7 | 157.5° | 178.7° |
| C19 | C07 | C06 | H15 | 87.9° | 65.1° |
| C19 | C07 | C06 | H16 | 153.2° | 174.5° |
| C06 | C07 | C19 | C20 | 65.6° | 61.4° |
| C07 | C06 | N05 | H15 | 120.5° | 119.7° |
| C07 | C06 | N05 | H16 | 120.5° | 119.9° |
| C07 | C06 | N05 | C21 | 27.7° | 53.6° |
| C07 | C06 | N05 | C04 | 149.7° | 126.4° |
| C06 | C07 | C19 | H4 | 174.3° | 58.7° |
| C06 | C07 | C19 | H5 | 54.5° | 178.6° |
| C07 | C06 | H15 | H16 | 118.4° | 120.4° |
| C19 | C20 | C21 | H6 | 120.3° | 119.9° |
| C19 | C20 | C21 | H7 | 120.4° | 120.0° |
| C19 | C20 | C21 | N05 | 22.2° | 54.6° |
| C20 | C19 | H4 | H5 | 119.7° | 120.0° |
| C19 | C20 | H6 | H7 | 118.9° | 120.1° |
| C19 | C20 | C21 | H8 | 98.3° | 174.4° |
| C19 | C20 | C21 | H9 | 142.6° | 65.1° |
| C20 | C19 | C07 | H17 | 50.8° | 58.5° |
| C20 | C21 | N05 | C06 | 57.5° | 53.6° |
| C20 | C21 | N05 | H8 | 120.5° | 119.7° |
| C20 | C21 | N05 | H9 | 120.5° | 119.8° |
| C20 | C21 | N05 | C04 | 120.0° | 126.4° |
| C21 | C20 | C19 | H4 | 157.2° | 58.7° |
| C21 | C20 | C19 | H5 | 83.0° | 178.6° |
| C21 | C20 | H6 | H7 | 118.9° | 120.1° |
| C20 | C21 | H8 | H9 | 118.6° | 120.4° |
| C06 | N05 | C21 | C04 | 177.4° | 179.9° |
| C06 | N05 | C04 | O03 | 20.1° | 179.9° |
| C06 | N05 | C04 | O22 | 159.8° | 0.0° |
| C06 | N05 | C21 | H8 | 63.0° | 173.4° |
| C06 | N05 | C21 | H9 | 177.9° | 66.1° |
| N05 | C06 | H15 | H16 | 118.4° | 120.3° |
| N05 | C06 | C07 | H17 | 84.0° | 65.3° |
| C21 | N05 | C04 | O03 | 157.1° | 0.0° |
| C21 | N05 | C04 | O22 | 23.0° | 180.0° |
| N05 | C21 | C20 | H6 | 142.5° | 65.3° |
| N05 | C21 | C20 | H7 | 98.2° | 174.6° |
| N05 | C21 | H8 | H9 | 118.5° | 120.4° |
| C21 | N05 | C06 | H15 | 148.3° | 66.1° |
| C21 | N05 | C06 | H16 | 92.8° | 173.5° |
| N05 | C04 | O03 | O22 | 179.9° | 180.0° |
| N05 | C04 | O03 | C02 | 179.5° | 180.0° |
| C04 | N05 | C21 | H8 | 119.6° | 6.7° |
| C04 | N05 | C21 | H9 | 0.5° | 113.8° |
| C04 | N05 | C06 | H15 | 29.2° | 113.8° |
| C04 | N05 | C06 | H16 | 89.8° | 6.5° |
| C04 | O03 | C02 | C01 | 72.1° | 180.0° |
| C04 | O03 | C02 | H13 | 48.2° | 59.9° |
| C04 | O03 | C02 | H14 | 167.6° | 60.0° |
| O22 | C04 | O03 | C02 | 0.4° | 0.1° |
| O03 | C02 | C01 | H13 | 120.3° | 120.1° |
| O03 | C02 | C01 | H14 | 120.3° | 120.0° |
| O03 | C02 | C01 | H10 | 180.0° | 180.0° |
| O03 | C02 | C01 | H11 | 60.0° | 60.0° |
| O03 | C02 | C01 | H12 | 60.0° | 59.9° |
| O03 | C02 | H13 | H14 | 118.9° | 119.9° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H12 | 120.0° | 120.0° |
| C02 | C01 | H11 | H12 | 120.0° | 119.9° |
| C01 | C02 | H13 | H14 | 119.0° | 120.0° |
| H2 | C17 | C18 | H3 | 0.7° | 0.2° |
| H4 | C19 | C20 | H6 | 36.9° | 178.6° |
| H4 | C19 | C20 | H7 | 82.4° | 61.3° |
| H4 | C19 | C07 | H17 | 69.3° | 178.6° |
| H5 | C19 | C20 | H6 | 156.6° | 61.5° |
| H5 | C19 | C20 | H7 | 37.4° | 58.7° |
| H5 | C19 | C07 | H17 | 170.9° | 61.5° |
| H6 | C20 | C21 | H8 | 22.0° | 54.5° |
| H6 | C20 | C21 | H9 | 97.0° | 175.0° |
| H7 | C20 | C21 | H8 | 141.3° | 65.6° |
| H7 | C20 | C21 | H9 | 22.2° | 54.8° |
| H10 | C01 | H11 | H12 | 120.0° | 120.1° |
| H10 | C01 | C02 | H13 | 59.6° | 59.9° |
| H10 | C01 | C02 | H14 | 59.7° | 60.0° |
| H11 | C01 | C02 | H13 | 179.7° | 60.1° |
| H11 | C01 | C02 | H14 | 60.3° | 180.0° |
| H12 | C01 | C02 | H13 | 60.4° | 180.0° |
| H12 | C01 | C02 | H14 | 179.7° | 60.0° |
| H15 | C06 | C07 | H17 | 155.4° | 175.0° |
| H16 | C06 | C07 | H17 | 36.5° | 54.5° |
