PZV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F23 | C22 | sing | 1.35Å | 1.36Å | |
| O16 | C15 | doub | 1.22Å | 1.18Å | |
| O05 | S03 | doub | 1.42Å | 1.46Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.48Å | 1.52Å | |
| C15 | N12 | sing | 1.35Å | 1.44Å | |
| C17 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | S03 | sing | 1.76Å | 1.80Å | |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | N12 | sing | 1.40Å | 1.48Å | |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| S03 | N02 | sing | 1.66Å | 1.70Å | |
| S03 | O04 | doub | 1.42Å | 1.46Å | |
| N12 | C13 | sing | 1.47Å | 1.46Å | |
| N02 | C01 | sing | 1.47Å | 1.44Å | |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.54Å | 1.50Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| N02 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F23 | C22 | C21 | 120.4° | 120.1° |
| F23 | C22 | C17 | 118.8° | 120.1° |
| O16 | C15 | C17 | 120.1° | 119.9° |
| O16 | C15 | N12 | 120.5° | 120.0° |
| O05 | S03 | C06 | 108.1° | 106.4° |
| O05 | S03 | N02 | 113.4° | 106.4° |
| O05 | S03 | O04 | 103.5° | 123.1° |
| C21 | C22 | C17 | 120.9° | 119.7° |
| C22 | C21 | C20 | 118.0° | 120.1° |
| C22 | C21 | H5 | 121.0° | 119.9° |
| C22 | C17 | C15 | 116.1° | 120.2° |
| C22 | C17 | C18 | 121.5° | 119.7° |
| C11 | C10 | C09 | 118.8° | 120.2° |
| C10 | C11 | C06 | 118.8° | 120.3° |
| C11 | C10 | H1 | 120.6° | 119.9° |
| C10 | C11 | H10 | 120.6° | 119.9° |
| C10 | C09 | N12 | 130.7° | 129.3° |
| C10 | C09 | C08 | 121.9° | 119.0° |
| C09 | C10 | H1 | 120.6° | 119.9° |
| C11 | C06 | S03 | 120.3° | 120.1° |
| C11 | C06 | C07 | 122.6° | 119.8° |
| C06 | C11 | H10 | 120.6° | 119.8° |
| C21 | C20 | C19 | 120.8° | 120.4° |
| C21 | C20 | H4 | 119.6° | 119.9° |
| C20 | C21 | H5 | 121.0° | 119.9° |
| C17 | C15 | N12 | 119.4° | 120.0° |
| C15 | C17 | C18 | 122.4° | 120.1° |
| C15 | N12 | C09 | 122.9° | 125.0° |
| C15 | N12 | C13 | 127.1° | 125.0° |
| C17 | C18 | C19 | 117.6° | 119.9° |
| C17 | C18 | H13 | 121.2° | 120.1° |
| C20 | C19 | C18 | 121.2° | 120.2° |
| C19 | C20 | H4 | 119.6° | 119.8° |
| C20 | C19 | H14 | 119.4° | 119.9° |
| S03 | C06 | C07 | 117.1° | 120.1° |
| C06 | S03 | N02 | 110.3° | 107.2° |
| C06 | S03 | O04 | 108.8° | 106.4° |
| C06 | C07 | C08 | 118.8° | 120.1° |
| C06 | C07 | H9 | 120.6° | 119.9° |
| N12 | C09 | C08 | 107.1° | 111.7° |
| C09 | N12 | C13 | 109.7° | 110.0° |
| C09 | C08 | C07 | 119.1° | 120.5° |
| C09 | C08 | C14 | 110.2° | 108.5° |
| N02 | S03 | O04 | 112.3° | 106.4° |
| S03 | N02 | C01 | 118.0° | 120.0° |
| S03 | N02 | H15 | 107.3° | 120.0° |
| N12 | C13 | C14 | 105.0° | 105.2° |
| N12 | C13 | H2 | 110.6° | 110.2° |
| N12 | C13 | H3 | 110.6° | 110.3° |
| N02 | C01 | H6 | 109.5° | 109.5° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| N02 | C01 | H8 | 109.5° | 109.5° |
| C01 | N02 | H15 | 107.3° | 120.0° |
| C19 | C18 | H13 | 121.2° | 120.1° |
| C18 | C19 | H14 | 119.4° | 119.9° |
| C07 | C08 | C14 | 130.6° | 131.0° |
| C08 | C07 | H9 | 120.6° | 119.9° |
| C08 | C14 | C13 | 105.4° | 104.6° |
| C08 | C14 | H11 | 110.5° | 110.4° |
| C08 | C14 | H12 | 110.5° | 110.5° |
| C14 | C13 | H2 | 110.6° | 110.3° |
| C14 | C13 | H3 | 110.6° | 110.4° |
| C13 | C14 | H11 | 110.5° | 110.4° |
| C13 | C14 | H12 | 110.5° | 110.4° |
| H2 | C13 | H3 | 109.5° | 110.3° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F23 | C22 | C21 | C17 | 179.7° | 180.0° |
| F23 | C22 | C21 | C20 | 179.8° | 180.0° |
| F23 | C22 | C17 | C15 | 0.7° | 0.0° |
| F23 | C22 | C17 | C18 | 179.4° | 179.8° |
| F23 | C22 | C21 | H5 | 0.1° | 0.2° |
| O16 | C15 | C17 | C22 | 61.9° | 44.6° |
| O16 | C15 | C17 | N12 | 179.9° | 180.0° |
| O16 | C15 | C17 | C18 | 119.5° | 135.2° |
| O16 | C15 | N12 | C09 | 4.4° | 5.2° |
| O16 | C15 | N12 | C13 | 177.1° | 174.8° |
| O05 | S03 | C06 | C11 | 46.8° | 156.4° |
| O05 | S03 | C06 | N02 | 124.5° | 113.6° |
| O05 | S03 | C06 | O04 | 111.9° | 132.9° |
| O05 | S03 | C06 | C07 | 132.4° | 23.6° |
| O05 | S03 | N02 | O04 | 116.9° | 132.9° |
| O05 | S03 | N02 | C01 | 155.9° | 178.5° |
| O05 | S03 | N02 | H15 | 34.6° | 1.4° |
| C22 | C21 | C20 | H5 | 180.0° | 179.8° |
| C21 | C22 | C17 | C15 | 179.6° | 180.0° |
| C21 | C22 | C17 | C18 | 0.9° | 0.2° |
| C22 | C21 | C20 | C19 | 0.1° | 0.2° |
| C22 | C21 | C20 | H4 | 179.9° | 180.0° |
| C17 | C22 | C21 | C20 | 0.5° | 0.0° |
| C22 | C17 | C15 | C18 | 178.7° | 179.8° |
| C22 | C17 | C15 | N12 | 118.2° | 135.4° |
| C22 | C17 | C18 | C19 | 0.9° | 0.2° |
| C17 | C22 | C21 | H5 | 179.6° | 179.8° |
| C22 | C17 | C18 | H13 | 179.1° | 179.7° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C06 | H10 | 180.0° | 180.0° |
| C10 | C11 | C06 | S03 | 179.5° | 180.0° |
| C10 | C11 | C06 | C07 | 0.3° | 0.0° |
| C11 | C10 | C09 | N12 | 175.8° | 180.0° |
| C11 | C10 | C09 | C08 | 2.7° | 0.0° |
| C09 | C10 | C11 | C06 | 1.2° | 0.0° |
| C10 | C09 | N12 | C15 | 13.3° | 0.1° |
| C10 | C09 | N12 | C08 | 173.9° | 180.0° |
| C10 | C09 | N12 | C13 | 173.0° | 180.0° |
| C10 | C09 | C08 | C07 | 2.7° | 0.1° |
| C10 | C09 | C08 | C14 | 178.6° | 180.0° |
| C09 | C10 | C11 | H10 | 178.9° | 180.0° |
| C11 | C06 | S03 | C07 | 179.2° | 180.0° |
| C11 | C06 | S03 | N02 | 77.8° | 90.0° |
| C11 | C06 | S03 | O04 | 158.6° | 23.6° |
| C11 | C06 | C07 | C08 | 0.3° | 0.1° |
| C06 | C11 | C10 | H1 | 178.8° | 179.7° |
| C11 | C06 | C07 | H9 | 179.7° | 180.0° |
| C21 | C20 | C19 | H4 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 0.1° | 0.3° |
| C21 | C20 | C19 | H14 | 179.9° | 179.9° |
| C17 | C15 | N12 | C09 | 175.7° | 174.8° |
| C17 | C15 | N12 | C13 | 3.1° | 5.2° |
| C15 | C17 | C18 | C19 | 179.5° | 180.0° |
| C15 | C17 | C18 | H13 | 0.5° | 0.1° |
| N12 | C15 | C17 | C18 | 60.4° | 44.8° |
| C15 | N12 | C09 | C13 | 173.8° | 180.0° |
| C15 | N12 | C09 | C08 | 160.6° | 180.0° |
| C15 | N12 | C13 | C14 | 156.8° | 180.0° |
| C15 | N12 | C13 | H2 | 83.9° | 61.0° |
| C15 | N12 | C13 | H3 | 37.5° | 61.0° |
| C17 | C18 | C19 | C20 | 0.5° | 0.1° |
| C17 | C18 | C19 | H13 | 180.0° | 179.9° |
| C17 | C18 | C19 | H14 | 179.5° | 179.7° |
| C20 | C19 | C18 | H14 | 180.0° | 179.7° |
| C19 | C20 | C21 | H5 | 180.0° | 179.9° |
| C20 | C19 | C18 | H13 | 179.5° | 180.0° |
| C06 | S03 | N02 | O04 | 121.6° | 113.5° |
| C06 | S03 | N02 | C01 | 82.7° | 65.0° |
| S03 | C06 | C07 | C08 | 179.5° | 180.0° |
| S03 | C06 | C07 | H9 | 0.5° | 0.0° |
| S03 | C06 | C11 | H10 | 0.5° | 0.0° |
| C06 | S03 | N02 | H15 | 156.1° | 115.0° |
| C06 | C07 | C08 | C09 | 1.1° | 0.1° |
| C07 | C06 | S03 | N02 | 103.0° | 90.0° |
| C07 | C06 | S03 | O04 | 20.6° | 156.5° |
| C06 | C07 | C08 | H9 | 180.0° | 180.0° |
| C06 | C07 | C08 | C14 | 179.6° | 180.0° |
| C07 | C06 | C11 | H10 | 179.7° | 180.0° |
| N12 | C09 | C08 | C07 | 177.2° | 179.9° |
| N12 | C09 | C08 | C14 | 4.0° | 0.0° |
| C09 | N12 | C13 | C14 | 16.6° | 0.0° |
| N12 | C09 | C10 | H1 | 4.2° | 0.2° |
| C09 | N12 | C13 | H2 | 102.7° | 119.0° |
| C09 | N12 | C13 | H3 | 135.9° | 119.0° |
| C08 | C09 | N12 | C13 | 13.1° | 0.0° |
| C09 | C08 | C07 | C14 | 178.5° | 179.9° |
| C09 | C08 | C14 | C13 | 6.1° | 0.0° |
| C08 | C09 | C10 | H1 | 177.3° | 179.7° |
| C09 | C08 | C07 | H9 | 178.9° | 180.0° |
| C09 | C08 | C14 | H11 | 113.3° | 118.8° |
| C09 | C08 | C14 | H12 | 125.5° | 118.8° |
| S03 | N02 | C01 | H15 | 121.2° | 179.9° |
| S03 | N02 | C01 | H6 | 180.0° | 180.0° |
| S03 | N02 | C01 | H7 | 60.0° | 60.0° |
| S03 | N02 | C01 | H8 | 60.0° | 60.0° |
| O04 | S03 | N02 | C01 | 38.9° | 48.6° |
| O04 | S03 | N02 | H15 | 82.3° | 131.5° |
| N12 | C13 | C14 | C08 | 13.5° | 0.0° |
| N12 | C13 | C14 | H2 | 119.3° | 118.9° |
| N12 | C13 | C14 | H3 | 119.3° | 119.0° |
| N12 | C13 | H2 | H3 | 122.1° | 122.1° |
| N12 | C13 | C14 | H11 | 105.8° | 118.8° |
| N12 | C13 | C14 | H12 | 132.9° | 118.8° |
| N02 | C01 | H6 | H7 | 120.0° | 120.0° |
| N02 | C01 | H6 | H8 | 120.0° | 120.0° |
| N02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C18 | C19 | C20 | H4 | 179.9° | 179.9° |
| C07 | C08 | C14 | C13 | 172.5° | 179.9° |
| C07 | C08 | C14 | H11 | 68.2° | 61.3° |
| C07 | C08 | C14 | H12 | 53.1° | 61.1° |
| C08 | C14 | C13 | H11 | 119.4° | 118.8° |
| C08 | C14 | C13 | H12 | 119.4° | 118.8° |
| C08 | C14 | C13 | H2 | 105.7° | 118.9° |
| C08 | C14 | C13 | H3 | 132.8° | 119.0° |
| C14 | C08 | C07 | H9 | 0.4° | 0.1° |
| C08 | C14 | H11 | H12 | 121.9° | 122.5° |
| C14 | C13 | H2 | H3 | 122.1° | 122.2° |
| C13 | C14 | H11 | H12 | 121.9° | 122.3° |
| H1 | C10 | C11 | H10 | 1.1° | 0.3° |
| H2 | C13 | C14 | H11 | 134.9° | 0.1° |
| H2 | C13 | C14 | H12 | 13.6° | 122.3° |
| H3 | C13 | C14 | H11 | 13.5° | 122.2° |
| H3 | C13 | C14 | H12 | 107.8° | 0.1° |
| H4 | C20 | C21 | H5 | 0.1° | 0.1° |
| H4 | C20 | C19 | H14 | 0.1° | 0.3° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H6 | C01 | N02 | H15 | 58.8° | 0.1° |
| H7 | C01 | N02 | H15 | 178.8° | 120.0° |
| H8 | C01 | N02 | H15 | 61.2° | 120.0° |
| H13 | C18 | C19 | H14 | 0.5° | 0.4° |
