MWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C16 | sing | 1.74Å | 1.79Å | |
| C18 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| F15 | C14 | sing | 1.35Å | 1.36Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.46Å | |
| N11 | C09 | sing | 1.35Å | 1.45Å | |
| C09 | O10 | doub | 1.21Å | 1.18Å | |
| C09 | C08 | sing | 1.51Å | 1.58Å | |
| C08 | C20 | sing | 1.53Å | 1.49Å | |
| C08 | C07 | sing | 1.53Å | 1.55Å | |
| C20 | C21 | sing | 1.53Å | 1.49Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C07 | N06 | sing | 1.47Å | 1.50Å | |
| C22 | N06 | sing | 1.47Å | 1.51Å | |
| N06 | C05 | sing | 1.35Å | 1.45Å | |
| C05 | N04 | sing | 1.35Å | 1.45Å | |
| C05 | O23 | doub | 1.22Å | 1.18Å | |
| N04 | C03 | sing | 1.47Å | 1.45Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C02 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| C03 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| N04 | H20 | sing | 0.97Å | 1.00Å | |
| N11 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C16 | C18 | 120.5° | 120.0° |
| CL1 | C16 | C14 | 119.2° | 120.0° |
| C16 | C18 | C19 | 119.4° | 120.1° |
| C18 | C16 | C14 | 120.2° | 120.0° |
| C16 | C18 | H1 | 120.3° | 119.9° |
| C18 | C19 | C12 | 121.2° | 120.0° |
| C19 | C18 | H1 | 120.3° | 119.9° |
| C18 | C19 | H2 | 119.4° | 120.0° |
| C16 | C14 | F15 | 118.8° | 119.9° |
| C16 | C14 | C13 | 120.5° | 120.1° |
| C19 | C12 | C13 | 118.9° | 119.9° |
| C19 | C12 | N11 | 116.9° | 120.0° |
| C12 | C19 | H2 | 119.4° | 120.0° |
| F15 | C14 | C13 | 120.7° | 120.0° |
| C14 | C13 | C12 | 119.8° | 119.9° |
| C14 | C13 | H19 | 120.1° | 120.0° |
| C13 | C12 | N11 | 124.1° | 120.0° |
| C12 | C13 | H19 | 120.1° | 120.1° |
| C12 | N11 | C09 | 127.3° | 120.0° |
| C12 | N11 | H21 | 116.3° | 120.0° |
| N11 | C09 | O10 | 121.6° | 120.0° |
| N11 | C09 | C08 | 119.4° | 120.0° |
| C09 | N11 | H21 | 116.4° | 120.0° |
| O10 | C09 | C08 | 119.0° | 120.0° |
| C09 | C08 | C20 | 115.7° | 109.5° |
| C09 | C08 | C07 | 106.8° | 109.5° |
| C09 | C08 | H18 | 106.4° | 109.5° |
| C20 | C08 | C07 | 113.3° | 109.3° |
| C08 | C20 | C21 | 111.3° | 109.6° |
| C08 | C20 | H3 | 109.0° | 109.5° |
| C08 | C20 | H4 | 109.0° | 109.5° |
| C20 | C08 | H18 | 107.4° | 109.5° |
| C08 | C07 | N06 | 108.8° | 108.8° |
| C08 | C07 | H16 | 109.7° | 109.6° |
| C08 | C07 | H17 | 109.6° | 109.7° |
| C07 | C08 | H18 | 106.7° | 109.5° |
| C20 | C21 | C22 | 110.3° | 109.3° |
| C21 | C20 | H3 | 109.0° | 109.5° |
| C21 | C20 | H4 | 109.0° | 109.4° |
| C20 | C21 | H5 | 109.2° | 109.5° |
| C20 | C21 | H6 | 109.2° | 109.5° |
| C21 | C22 | N06 | 111.0° | 108.8° |
| C22 | C21 | H5 | 109.3° | 109.5° |
| C22 | C21 | H6 | 109.3° | 109.5° |
| C21 | C22 | H7 | 109.1° | 109.5° |
| C21 | C22 | H8 | 109.1° | 109.6° |
| C07 | N06 | C22 | 110.9° | 118.7° |
| C07 | N06 | C05 | 125.5° | 120.7° |
| N06 | C07 | H16 | 109.6° | 109.6° |
| N06 | C07 | H17 | 109.7° | 109.6° |
| C22 | N06 | C05 | 123.6° | 120.6° |
| N06 | C22 | H7 | 109.1° | 109.6° |
| N06 | C22 | H8 | 109.1° | 109.6° |
| N06 | C05 | N04 | 119.6° | 120.0° |
| N06 | C05 | O23 | 120.2° | 120.0° |
| N04 | C05 | O23 | 120.2° | 120.0° |
| C05 | N04 | C03 | 120.4° | 120.0° |
| C05 | N04 | H20 | 119.8° | 120.1° |
| N04 | C03 | C02 | 110.7° | 109.5° |
| N04 | C03 | H14 | 109.2° | 109.5° |
| N04 | C03 | H15 | 109.1° | 109.4° |
| C03 | N04 | H20 | 119.8° | 120.0° |
| C03 | C02 | C01 | 113.7° | 109.5° |
| C03 | C02 | H12 | 108.4° | 109.5° |
| C03 | C02 | H13 | 108.4° | 109.5° |
| C02 | C03 | H14 | 109.1° | 109.5° |
| C02 | C03 | H15 | 109.2° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C01 | C02 | H12 | 108.4° | 109.5° |
| C01 | C02 | H13 | 108.4° | 109.4° |
| H3 | C20 | H4 | 109.4° | 109.4° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.7° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H11 | 109.4° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.4° |
| H12 | C02 | H13 | 109.5° | 109.5° |
| H14 | C03 | H15 | 109.5° | 109.5° |
| H16 | C07 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C16 | C18 | C14 | 179.9° | 179.9° |
| CL1 | C16 | C18 | C19 | 179.9° | 180.0° |
| CL1 | C16 | C14 | F15 | 0.1° | 0.1° |
| CL1 | C16 | C14 | C13 | 179.9° | 180.0° |
| CL1 | C16 | C18 | H1 | 0.1° | 0.2° |
| C16 | C18 | C19 | H1 | 180.0° | 179.8° |
| C16 | C18 | C19 | C12 | 0.5° | 0.0° |
| C18 | C16 | C14 | F15 | 180.0° | 180.0° |
| C18 | C16 | C14 | C13 | 0.2° | 0.1° |
| C16 | C18 | C19 | H2 | 179.5° | 180.0° |
| C19 | C18 | C16 | C14 | 0.2° | 0.1° |
| C18 | C19 | C12 | H2 | 180.0° | 180.0° |
| C18 | C19 | C12 | C13 | 1.3° | 0.0° |
| C18 | C19 | C12 | N11 | 178.4° | 180.0° |
| C16 | C14 | F15 | C13 | 179.8° | 179.9° |
| C16 | C14 | C13 | C12 | 0.6° | 0.1° |
| C14 | C16 | C18 | H1 | 179.8° | 179.7° |
| C16 | C14 | C13 | H19 | 179.3° | 180.0° |
| C19 | C12 | C13 | C14 | 1.4° | 0.0° |
| C19 | C12 | C13 | N11 | 176.9° | 180.0° |
| C19 | C12 | N11 | C09 | 175.3° | 33.3° |
| C12 | C19 | C18 | H1 | 179.4° | 179.8° |
| C19 | C12 | C13 | H19 | 178.6° | 180.0° |
| C19 | C12 | N11 | H21 | 4.7° | 146.6° |
| F15 | C14 | C13 | C12 | 179.2° | 179.9° |
| F15 | C14 | C13 | H19 | 0.9° | 0.1° |
| C14 | C13 | C12 | H19 | 180.0° | 180.0° |
| C14 | C13 | C12 | N11 | 178.2° | 179.9° |
| C13 | C12 | N11 | C09 | 1.6° | 146.7° |
| C13 | C12 | C19 | H2 | 178.7° | 180.0° |
| C13 | C12 | N11 | H21 | 178.4° | 33.4° |
| C12 | N11 | C09 | H21 | 180.0° | 179.9° |
| C12 | N11 | C09 | O10 | 1.7° | 5.2° |
| C12 | N11 | C09 | C08 | 176.7° | 174.9° |
| N11 | C12 | C19 | H2 | 1.6° | 0.0° |
| N11 | C12 | C13 | H19 | 1.7° | 0.0° |
| N11 | C09 | O10 | C08 | 178.4° | 180.0° |
| N11 | C09 | C08 | C20 | 84.9° | 180.0° |
| N11 | C09 | C08 | C07 | 148.1° | 60.2° |
| N11 | C09 | C08 | H18 | 34.3° | 59.9° |
| O10 | C09 | C08 | C20 | 96.7° | 0.0° |
| O10 | C09 | C08 | C07 | 30.4° | 119.8° |
| O10 | C09 | C08 | H18 | 144.1° | 120.1° |
| O10 | C09 | N11 | H21 | 178.3° | 174.9° |
| C09 | C08 | C20 | C07 | 123.8° | 119.9° |
| C09 | C08 | C20 | H18 | 118.7° | 120.1° |
| C09 | C08 | C07 | H18 | 113.5° | 120.1° |
| C09 | C08 | C20 | C21 | 171.3° | 178.7° |
| C09 | C08 | C07 | N06 | 161.2° | 174.6° |
| C09 | C08 | C20 | H3 | 51.0° | 61.2° |
| C09 | C08 | C20 | H4 | 68.4° | 58.7° |
| C09 | C08 | C07 | H16 | 41.3° | 54.8° |
| C09 | C08 | C07 | H17 | 78.9° | 65.6° |
| C08 | C09 | N11 | H21 | 3.3° | 5.1° |
| C20 | C08 | C07 | H18 | 118.0° | 119.9° |
| C08 | C20 | C21 | H3 | 120.3° | 120.1° |
| C08 | C20 | C21 | H4 | 120.3° | 120.0° |
| C08 | C20 | C21 | C22 | 27.1° | 61.4° |
| C20 | C08 | C07 | N06 | 32.7° | 54.6° |
| C08 | C20 | H3 | H4 | 119.2° | 120.0° |
| C08 | C20 | C21 | H5 | 93.1° | 58.5° |
| C08 | C20 | C21 | H6 | 147.2° | 178.7° |
| C20 | C08 | C07 | H16 | 87.2° | 65.2° |
| C20 | C08 | C07 | H17 | 152.6° | 174.5° |
| C07 | C08 | C20 | C21 | 64.9° | 61.3° |
| C08 | C07 | N06 | H16 | 119.9° | 119.8° |
| C08 | C07 | N06 | H17 | 119.9° | 120.0° |
| C08 | C07 | N06 | C22 | 30.5° | 53.6° |
| C08 | C07 | N06 | C05 | 147.0° | 126.4° |
| C07 | C08 | C20 | H3 | 174.8° | 58.7° |
| C07 | C08 | C20 | H4 | 55.4° | 178.6° |
| C08 | C07 | H16 | H17 | 120.3° | 120.4° |
| C20 | C21 | C22 | H5 | 120.1° | 119.9° |
| C20 | C21 | C22 | H6 | 120.1° | 120.0° |
| C20 | C21 | C22 | N06 | 35.5° | 54.6° |
| C21 | C20 | H3 | H4 | 119.2° | 119.9° |
| C20 | C21 | H5 | H6 | 119.6° | 120.1° |
| C20 | C21 | C22 | H7 | 84.8° | 174.4° |
| C20 | C21 | C22 | H8 | 155.7° | 65.2° |
| C21 | C20 | C08 | H18 | 52.7° | 58.6° |
| C21 | C22 | N06 | C07 | 67.8° | 53.6° |
| C21 | C22 | N06 | H7 | 120.3° | 119.7° |
| C21 | C22 | N06 | H8 | 120.2° | 119.8° |
| C21 | C22 | N06 | C05 | 109.8° | 126.4° |
| C22 | C21 | C20 | H3 | 147.4° | 58.7° |
| C22 | C21 | C20 | H4 | 93.2° | 178.6° |
| C22 | C21 | H5 | H6 | 119.6° | 120.0° |
| C21 | C22 | H7 | H8 | 119.3° | 120.3° |
| C07 | N06 | C22 | C05 | 177.6° | 180.0° |
| C07 | N06 | C05 | N04 | 1.0° | 174.8° |
| C07 | N06 | C05 | O23 | 179.3° | 5.3° |
| C07 | N06 | C22 | H7 | 52.5° | 173.3° |
| C07 | N06 | C22 | H8 | 172.0° | 66.2° |
| N06 | C07 | H16 | H17 | 120.3° | 120.2° |
| N06 | C07 | C08 | H18 | 85.3° | 65.3° |
| C22 | N06 | C05 | N04 | 178.2° | 5.2° |
| C22 | N06 | C05 | O23 | 2.1° | 174.8° |
| N06 | C22 | C21 | H5 | 155.6° | 65.3° |
| N06 | C22 | C21 | H6 | 84.6° | 174.6° |
| N06 | C22 | H7 | H8 | 119.2° | 120.4° |
| C22 | N06 | C07 | H16 | 150.5° | 66.2° |
| C22 | N06 | C07 | H17 | 89.4° | 173.6° |
| N06 | C05 | N04 | O23 | 179.7° | 180.0° |
| N06 | C05 | N04 | C03 | 179.2° | 175.1° |
| C05 | N06 | C22 | H7 | 130.0° | 6.7° |
| C05 | N06 | C22 | H8 | 10.5° | 113.8° |
| C05 | N06 | C07 | H16 | 27.1° | 113.8° |
| C05 | N06 | C07 | H17 | 93.1° | 6.4° |
| N06 | C05 | N04 | H20 | 0.8° | 4.9° |
| C05 | N04 | C03 | H20 | 180.0° | 180.0° |
| C05 | N04 | C03 | C02 | 147.1° | 180.0° |
| C05 | N04 | C03 | H14 | 26.9° | 60.0° |
| C05 | N04 | C03 | H15 | 92.7° | 60.0° |
| O23 | C05 | N04 | C03 | 1.0° | 4.9° |
| O23 | C05 | N04 | H20 | 179.0° | 175.0° |
| N04 | C03 | C02 | H14 | 120.2° | 120.0° |
| N04 | C03 | C02 | H15 | 120.2° | 119.9° |
| N04 | C03 | C02 | C01 | 160.9° | 180.0° |
| N04 | C03 | C02 | H12 | 40.3° | 60.0° |
| N04 | C03 | C02 | H13 | 78.5° | 60.1° |
| N04 | C03 | H14 | H15 | 119.4° | 119.9° |
| C03 | C02 | C01 | H12 | 120.6° | 120.1° |
| C03 | C02 | C01 | H13 | 120.6° | 120.0° |
| C03 | C02 | C01 | H9 | 180.0° | 180.0° |
| C03 | C02 | C01 | H10 | 60.0° | 60.0° |
| C03 | C02 | C01 | H11 | 60.0° | 59.9° |
| C03 | C02 | H12 | H13 | 118.1° | 120.0° |
| C02 | C03 | H14 | H15 | 119.4° | 120.0° |
| C02 | C03 | N04 | H20 | 32.9° | 0.1° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | H12 | H13 | 118.0° | 119.9° |
| C01 | C02 | C03 | H14 | 78.9° | 60.0° |
| C01 | C02 | C03 | H15 | 40.7° | 60.0° |
| H1 | C18 | C19 | H2 | 0.5° | 0.2° |
| H3 | C20 | C21 | H5 | 27.2° | 178.6° |
| H3 | C20 | C21 | H6 | 92.5° | 61.2° |
| H3 | C20 | C08 | H18 | 67.6° | 178.6° |
| H4 | C20 | C21 | H5 | 146.7° | 61.5° |
| H4 | C20 | C21 | H6 | 26.9° | 58.7° |
| H4 | C20 | C08 | H18 | 172.9° | 61.5° |
| H5 | C21 | C22 | H7 | 35.4° | 54.5° |
| H5 | C21 | C22 | H8 | 84.2° | 174.9° |
| H6 | C21 | C22 | H7 | 155.1° | 65.6° |
| H6 | C21 | C22 | H8 | 35.6° | 54.8° |
| H9 | C01 | H10 | H11 | 119.9° | 120.0° |
| H9 | C01 | C02 | H12 | 59.4° | 60.0° |
| H9 | C01 | C02 | H13 | 59.4° | 60.0° |
| H10 | C01 | C02 | H12 | 179.4° | 60.1° |
| H10 | C01 | C02 | H13 | 60.6° | 180.0° |
| H11 | C01 | C02 | H12 | 60.6° | NaN° |
| H11 | C01 | C02 | H13 | 179.4° | 60.0° |
| H12 | C02 | C03 | H14 | 160.5° | 180.0° |
| H12 | C02 | C03 | H15 | 79.9° | 60.0° |
| H13 | C02 | C03 | H14 | 41.7° | 60.0° |
| H13 | C02 | C03 | H15 | 161.3° | 180.0° |
| H14 | C03 | N04 | H20 | 153.1° | 120.0° |
| H15 | C03 | N04 | H20 | 87.3° | 120.0° |
| H16 | C07 | C08 | H18 | 154.8° | 174.9° |
| H17 | C07 | C08 | H18 | 34.6° | 54.6° |
