MWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C15 | sing | 1.74Å | 1.83Å | |
| C15 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| F14 | C13 | sing | 1.35Å | 1.37Å | |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.47Å | |
| N10 | C08 | sing | 1.35Å | 1.46Å | |
| C08 | O09 | doub | 1.21Å | 1.20Å | |
| C08 | C07 | sing | 1.51Å | 1.60Å | |
| C07 | C19 | sing | 1.53Å | 1.42Å | |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.45Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C06 | N05 | sing | 1.47Å | 1.39Å | |
| C21 | N05 | sing | 1.47Å | 1.40Å | |
| N05 | S01 | sing | 1.66Å | 1.36Å | |
| O03 | S01 | doub | 1.42Å | 1.66Å | |
| S01 | C02 | sing | 1.81Å | 1.84Å | |
| S01 | O04 | doub | 1.42Å | 1.65Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | 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 | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| N10 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C15 | C17 | 118.9° | 120.0° |
| CL1 | C15 | C13 | 119.3° | 119.9° |
| C17 | C15 | C13 | 121.8° | 120.1° |
| C15 | C17 | C18 | 116.6° | 120.1° |
| C15 | C17 | H1 | 121.7° | 120.0° |
| C15 | C13 | F14 | 121.6° | 120.0° |
| C15 | C13 | C12 | 119.9° | 119.9° |
| C17 | C18 | C11 | 122.0° | 120.0° |
| C18 | C17 | H1 | 121.7° | 120.0° |
| C17 | C18 | H2 | 119.0° | 120.0° |
| F14 | C13 | C12 | 118.5° | 120.0° |
| C13 | C12 | C11 | 118.4° | 119.9° |
| C13 | C12 | H13 | 120.8° | 120.0° |
| C18 | C11 | C12 | 121.4° | 119.9° |
| C18 | C11 | N10 | 117.8° | 120.0° |
| C11 | C18 | H2 | 119.0° | 120.0° |
| C12 | C11 | N10 | 120.8° | 120.1° |
| C11 | C12 | H13 | 120.8° | 120.0° |
| C11 | N10 | C08 | 127.6° | 120.0° |
| C11 | N10 | H16 | 116.2° | 120.0° |
| N10 | C08 | O09 | 125.1° | 120.0° |
| N10 | C08 | C07 | 114.3° | 119.9° |
| C08 | N10 | H16 | 116.2° | 120.0° |
| O09 | C08 | C07 | 120.5° | 120.0° |
| C08 | C07 | C19 | 106.0° | 109.5° |
| C08 | C07 | C06 | 112.9° | 109.5° |
| C08 | C07 | H12 | 107.6° | 109.6° |
| C19 | C07 | C06 | 112.1° | 109.3° |
| C07 | C19 | C20 | 112.8° | 109.5° |
| C19 | C07 | H12 | 109.9° | 109.5° |
| C07 | C19 | H14 | 108.7° | 109.5° |
| C07 | C19 | H15 | 108.6° | 109.5° |
| C07 | C06 | N05 | 107.2° | 108.7° |
| C07 | C06 | H10 | 110.0° | 109.6° |
| C07 | C06 | H11 | 110.0° | 109.7° |
| C06 | C07 | H12 | 108.3° | 109.5° |
| C19 | C20 | C21 | 109.8° | 109.3° |
| C19 | C20 | H3 | 109.4° | 109.5° |
| C19 | C20 | H4 | 109.4° | 109.5° |
| C20 | C19 | H14 | 108.6° | 109.5° |
| C20 | C19 | H15 | 108.7° | 109.4° |
| C20 | C21 | N05 | 109.2° | 108.7° |
| C21 | C20 | H3 | 109.4° | 109.5° |
| C21 | C20 | H4 | 109.4° | 109.5° |
| C20 | C21 | H5 | 109.6° | 109.5° |
| C20 | C21 | H6 | 109.5° | 109.6° |
| C06 | N05 | C21 | 118.1° | 118.8° |
| C06 | N05 | S01 | 115.2° | 120.6° |
| N05 | C06 | H10 | 110.1° | 109.6° |
| N05 | C06 | H11 | 110.0° | 109.6° |
| C21 | N05 | S01 | 109.4° | 120.6° |
| N05 | C21 | H5 | 109.5° | 109.6° |
| N05 | C21 | H6 | 109.6° | 109.6° |
| N05 | S01 | O03 | 109.0° | 104.3° |
| N05 | S01 | C02 | 110.3° | 104.4° |
| N05 | S01 | O04 | 99.2° | 104.3° |
| O03 | S01 | C02 | 112.0° | 110.5° |
| O03 | S01 | O04 | 115.3° | 121.1° |
| C02 | S01 | O04 | 110.2° | 110.5° |
| S01 | C02 | H7 | 109.5° | 109.5° |
| S01 | C02 | H8 | 109.4° | 109.5° |
| S01 | C02 | H9 | 109.5° | 109.4° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.8° |
| H7 | C02 | H8 | 109.5° | 109.5° |
| H7 | C02 | H9 | 109.5° | 109.5° |
| H8 | C02 | H9 | 109.5° | 109.5° |
| H10 | C06 | H11 | 109.5° | 109.6° |
| H14 | C19 | H15 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C15 | C17 | C13 | 179.4° | 179.7° |
| CL1 | C15 | C17 | C18 | 179.3° | 180.0° |
| CL1 | C15 | C13 | F14 | 0.9° | 0.0° |
| CL1 | C15 | C13 | C12 | 179.2° | 180.0° |
| CL1 | C15 | C17 | H1 | 0.7° | 0.3° |
| C15 | C17 | C18 | H1 | 180.0° | 179.7° |
| C17 | C15 | C13 | F14 | 179.6° | 179.7° |
| C17 | C15 | C13 | C12 | 0.2° | 0.3° |
| C15 | C17 | C18 | C11 | 0.1° | 0.0° |
| C15 | C17 | C18 | H2 | 179.9° | 180.0° |
| C13 | C15 | C17 | C18 | 0.2° | 0.3° |
| C15 | C13 | F14 | C12 | 179.9° | 180.0° |
| C15 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C15 | C17 | H1 | 179.9° | 180.0° |
| C15 | C13 | C12 | H13 | 179.8° | 180.0° |
| C17 | C18 | C11 | H2 | 180.0° | 180.0° |
| C17 | C18 | C11 | C12 | 0.1° | 0.3° |
| C17 | C18 | C11 | N10 | 179.3° | 180.0° |
| F14 | C13 | C12 | C11 | 179.7° | 180.0° |
| F14 | C13 | C12 | H13 | 0.4° | 0.0° |
| C13 | C12 | C11 | C18 | 0.1° | 0.3° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 179.2° | 180.0° |
| C18 | C11 | C12 | N10 | 179.3° | 179.7° |
| C18 | C11 | N10 | C08 | 179.0° | 33.3° |
| C11 | C18 | C17 | H1 | 179.9° | 179.7° |
| C18 | C11 | C12 | H13 | 179.9° | 179.7° |
| C18 | C11 | N10 | H16 | 1.0° | 146.7° |
| C12 | C11 | N10 | C08 | 1.7° | 147.0° |
| C12 | C11 | C18 | H2 | 179.9° | 179.8° |
| C12 | C11 | N10 | H16 | 178.4° | 33.0° |
| C11 | N10 | C08 | H16 | 180.0° | 179.9° |
| C11 | N10 | C08 | O09 | 5.3° | 5.2° |
| C11 | N10 | C08 | C07 | 177.1° | 174.8° |
| N10 | C11 | C18 | H2 | 0.7° | 0.0° |
| N10 | C11 | C12 | H13 | 0.8° | 0.0° |
| N10 | C08 | O09 | C07 | 177.5° | 180.0° |
| N10 | C08 | C07 | C19 | 90.7° | 60.0° |
| N10 | C08 | C07 | C06 | 146.2° | 179.8° |
| N10 | C08 | C07 | H12 | 26.8° | 60.1° |
| O09 | C08 | C07 | C19 | 87.1° | 120.0° |
| O09 | C08 | C07 | C06 | 36.0° | 0.2° |
| O09 | C08 | C07 | H12 | 155.4° | 119.9° |
| O09 | C08 | N10 | H16 | 174.8° | 174.7° |
| C08 | C07 | C19 | C06 | 123.6° | 119.9° |
| C08 | C07 | C19 | H12 | 116.0° | 120.2° |
| C08 | C07 | C06 | H12 | 119.0° | 120.1° |
| C08 | C07 | C19 | C20 | 174.7° | 178.7° |
| C08 | C07 | C06 | N05 | 164.2° | 174.6° |
| C08 | C07 | C06 | H10 | 44.5° | 54.8° |
| C08 | C07 | C06 | H11 | 76.2° | 65.6° |
| C08 | C07 | C19 | H14 | 54.2° | 61.2° |
| C08 | C07 | C19 | H15 | 64.8° | 58.7° |
| C07 | C08 | N10 | H16 | 2.9° | 5.3° |
| C19 | C07 | C06 | H12 | 121.3° | 120.0° |
| C07 | C19 | C20 | H14 | 120.5° | 120.0° |
| C07 | C19 | C20 | H15 | 120.5° | 120.0° |
| C07 | C19 | C20 | C21 | 15.8° | 61.4° |
| C19 | C07 | C06 | N05 | 44.6° | 54.7° |
| C07 | C19 | C20 | H3 | 104.3° | 178.7° |
| C07 | C19 | C20 | H4 | 135.8° | 58.6° |
| C19 | C07 | C06 | H10 | 75.1° | 65.1° |
| C19 | C07 | C06 | H11 | 164.2° | 174.5° |
| C07 | C19 | H14 | H15 | 118.5° | 120.0° |
| C06 | C07 | C19 | C20 | 61.7° | 61.4° |
| C07 | C06 | N05 | H10 | 119.6° | 119.8° |
| C07 | C06 | N05 | H11 | 119.6° | 119.9° |
| C07 | C06 | N05 | C21 | 18.0° | 53.7° |
| C07 | C06 | N05 | S01 | 149.8° | 126.4° |
| C07 | C06 | H10 | H11 | 121.1° | 120.5° |
| C06 | C07 | C19 | H14 | 177.8° | 58.6° |
| C06 | C07 | C19 | H15 | 58.8° | 178.6° |
| C19 | C20 | C21 | H3 | 120.0° | 119.9° |
| C19 | C20 | C21 | H4 | 120.0° | 120.0° |
| C19 | C20 | C21 | N05 | 42.6° | 54.7° |
| C19 | C20 | H3 | H4 | 119.9° | 120.1° |
| C19 | C20 | C21 | H5 | 77.3° | 174.4° |
| C19 | C20 | C21 | H6 | 162.6° | 65.1° |
| C20 | C19 | C07 | H12 | 58.7° | 58.5° |
| C20 | C19 | H14 | H15 | 118.5° | 120.0° |
| C20 | C21 | N05 | C06 | 62.6° | 53.7° |
| C20 | C21 | N05 | H5 | 119.9° | 119.7° |
| C20 | C21 | N05 | H6 | 119.9° | 119.8° |
| C20 | C21 | N05 | S01 | 163.0° | 126.3° |
| C21 | C20 | H3 | H4 | 119.8° | 120.1° |
| C20 | C21 | H5 | H6 | 120.1° | 120.4° |
| C21 | C20 | C19 | H14 | 136.3° | 58.6° |
| C21 | C20 | C19 | H15 | 104.7° | 178.6° |
| C06 | N05 | C21 | S01 | 134.4° | 180.0° |
| C06 | N05 | S01 | O03 | 9.6° | 154.0° |
| C06 | N05 | S01 | C02 | 113.8° | 90.0° |
| C06 | N05 | S01 | O04 | 130.5° | 26.0° |
| C06 | N05 | C21 | H5 | 57.4° | 173.4° |
| C06 | N05 | C21 | H6 | 177.5° | 66.1° |
| N05 | C06 | H10 | H11 | 121.1° | 120.3° |
| N05 | C06 | C07 | H12 | 76.8° | 65.3° |
| C21 | N05 | S01 | O03 | 145.5° | 26.1° |
| C21 | N05 | S01 | C02 | 22.1° | 90.0° |
| C21 | N05 | S01 | O04 | 93.6° | 154.0° |
| N05 | C21 | C20 | H3 | 162.7° | 174.6° |
| N05 | C21 | C20 | H4 | 77.4° | 65.3° |
| N05 | C21 | H5 | H6 | 120.2° | 120.4° |
| C21 | N05 | C06 | H10 | 137.6° | 66.2° |
| C21 | N05 | C06 | H11 | 101.7° | 173.6° |
| N05 | S01 | O03 | C02 | 122.3° | 111.7° |
| N05 | S01 | O03 | O04 | 110.5° | 116.8° |
| N05 | S01 | C02 | O04 | 108.6° | 111.6° |
| S01 | N05 | C21 | H5 | 77.0° | 6.6° |
| S01 | N05 | C21 | H6 | 43.1° | 113.9° |
| N05 | S01 | C02 | H7 | 180.0° | 60.0° |
| N05 | S01 | C02 | H8 | 60.0° | 180.0° |
| N05 | S01 | C02 | H9 | 60.0° | 60.0° |
| S01 | N05 | C06 | H10 | 90.5° | 113.8° |
| S01 | N05 | C06 | H11 | 30.2° | 6.4° |
| O03 | S01 | C02 | O04 | 129.9° | 136.8° |
| O03 | S01 | C02 | H7 | 58.4° | 171.6° |
| O03 | S01 | C02 | H8 | 61.6° | 68.4° |
| O03 | S01 | C02 | H9 | 178.4° | 51.6° |
| S01 | C02 | H7 | H8 | 120.0° | 120.0° |
| S01 | C02 | H7 | H9 | 120.0° | 120.0° |
| S01 | C02 | H8 | H9 | 120.0° | 120.0° |
| O04 | S01 | C02 | H7 | 71.5° | 51.6° |
| O04 | S01 | C02 | H8 | 168.5° | 68.4° |
| O04 | S01 | C02 | H9 | 48.6° | 171.6° |
| H1 | C17 | C18 | H2 | 0.1° | 0.3° |
| H3 | C20 | C21 | H5 | 42.7° | 65.7° |
| H3 | C20 | C21 | H6 | 77.4° | 54.8° |
| H3 | C20 | C19 | H14 | 16.2° | 61.3° |
| H3 | C20 | C19 | H15 | 135.2° | 58.7° |
| H4 | C20 | C21 | H5 | 162.6° | 54.4° |
| H4 | C20 | C21 | H6 | 42.5° | 174.9° |
| H4 | C20 | C19 | H14 | 103.7° | 178.6° |
| H4 | C20 | C19 | H15 | 15.3° | 61.4° |
| H7 | C02 | H8 | H9 | 120.0° | 120.0° |
| H10 | C06 | C07 | H12 | 163.6° | 174.9° |
| H11 | C06 | C07 | H12 | 42.9° | 54.5° |
| H12 | C07 | C19 | H14 | 61.8° | 178.6° |
| H12 | C07 | C19 | H15 | 179.2° | 61.4° |
