WXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F07 | C05 | sing | 1.40Å | 1.41Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C04 | N03 | sing | 1.47Å | 1.49Å | |
| O01 | C02 | doub | 1.22Å | 1.21Å | |
| C05 | F08 | sing | 1.40Å | 1.36Å | |
| C05 | F06 | sing | 1.40Å | 1.41Å | |
| N03 | C02 | sing | 1.35Å | 1.50Å | |
| C02 | C09 | sing | 1.47Å | 1.52Å | |
| C09 | S28 | sing | 1.76Å | 1.62Å | Aromatic |
| C09 | C10 | doub | 1.36Å | 1.46Å | Aromatic |
| S28 | C27 | sing | 1.71Å | 1.62Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.50Å | Aromatic |
| C27 | C11 | doub | 1.36Å | 1.46Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.58Å | |
| C12 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | N16 | doub | 1.31Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.41Å | 1.37Å | Aromatic |
| C14 | C26 | sing | 1.46Å | 1.38Å | Aromatic |
| N16 | C15 | sing | 1.33Å | 1.37Å | Aromatic |
| C15 | N18 | sing | 1.38Å | 1.37Å | Aromatic |
| C26 | C19 | doub | 1.36Å | 1.40Å | Aromatic |
| N18 | C19 | sing | 1.38Å | 1.30Å | Aromatic |
| C19 | C20 | sing | 1.47Å | 1.53Å | |
| C21 | C20 | doub | 1.32Å | 1.57Å | |
| C21 | C22 | sing | 1.50Å | 1.41Å | |
| C20 | C25 | sing | 1.50Å | 1.44Å | |
| C22 | C23 | sing | 1.53Å | 1.65Å | |
| C25 | N24 | sing | 1.47Å | 1.61Å | |
| N24 | C23 | sing | 1.47Å | 1.31Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| N03 | H15 | sing | 0.97Å | 1.00Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å | |
| N24 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F07 | C05 | C04 | 109.5° | 109.5° |
| F07 | C05 | F08 | 110.2° | 109.5° |
| F07 | C05 | F06 | 110.0° | 109.5° |
| C05 | C04 | N03 | 107.0° | 109.4° |
| C04 | C05 | F08 | 109.3° | 109.4° |
| C04 | C05 | F06 | 108.8° | 109.5° |
| C05 | C04 | H8 | 110.1° | 109.4° |
| C05 | C04 | H9 | 110.1° | 109.5° |
| C04 | N03 | C02 | 120.4° | 120.0° |
| N03 | C04 | H8 | 110.1° | 109.5° |
| N03 | C04 | H9 | 110.1° | 109.5° |
| C04 | N03 | H15 | 119.8° | 120.0° |
| O01 | C02 | N03 | 121.0° | 120.0° |
| O01 | C02 | C09 | 121.0° | 120.0° |
| F08 | C05 | F06 | 109.0° | 109.4° |
| N03 | C02 | C09 | 118.1° | 120.0° |
| C02 | N03 | H15 | 119.8° | 120.0° |
| C02 | C09 | S28 | 126.3° | 125.2° |
| C02 | C09 | C10 | 123.8° | 125.2° |
| S28 | C09 | C10 | 109.9° | 109.6° |
| C09 | S28 | C27 | 101.0° | 91.8° |
| C09 | C10 | C11 | 109.6° | 113.3° |
| C09 | C10 | H1 | 125.2° | 123.4° |
| S28 | C27 | C11 | 109.2° | 110.8° |
| S28 | C27 | H14 | 125.4° | 124.6° |
| C10 | C11 | C27 | 110.3° | 114.5° |
| C10 | C11 | C12 | 123.6° | 122.8° |
| C11 | C10 | H1 | 125.2° | 123.3° |
| C27 | C11 | C12 | 126.0° | 122.8° |
| C11 | C27 | H14 | 125.4° | 124.6° |
| C11 | C12 | C13 | 119.2° | 120.4° |
| C11 | C12 | C17 | 120.3° | 120.4° |
| C13 | C12 | C17 | 120.5° | 119.1° |
| C12 | C13 | C14 | 118.0° | 118.0° |
| C12 | C13 | H2 | 121.0° | 121.0° |
| C12 | C17 | N16 | 119.8° | 121.4° |
| C12 | C17 | H3 | 120.1° | 119.2° |
| C13 | C14 | C15 | 118.5° | 119.5° |
| C13 | C14 | C26 | 135.0° | 134.0° |
| C14 | C13 | H2 | 121.0° | 121.0° |
| C17 | N16 | C15 | 121.5° | 121.9° |
| N16 | C17 | H3 | 120.1° | 119.3° |
| C15 | C14 | C26 | 106.6° | 106.5° |
| C14 | C15 | N16 | 121.8° | 120.0° |
| C14 | C15 | N18 | 107.9° | 107.2° |
| C14 | C26 | C19 | 107.4° | 106.8° |
| C14 | C26 | H7 | 126.3° | 126.5° |
| N16 | C15 | N18 | 130.4° | 132.8° |
| C15 | N18 | C19 | 110.2° | 110.0° |
| C15 | N18 | H16 | 124.9° | 125.0° |
| C26 | C19 | N18 | 108.0° | 109.5° |
| C26 | C19 | C20 | 126.1° | 125.2° |
| C19 | C26 | H7 | 126.3° | 126.6° |
| N18 | C19 | C20 | 125.8° | 125.3° |
| C19 | N18 | H16 | 124.9° | 125.0° |
| C19 | C20 | C21 | 119.5° | 118.5° |
| C19 | C20 | C25 | 119.3° | 118.5° |
| C20 | C21 | C22 | 119.1° | 122.6° |
| C21 | C20 | C25 | 120.1° | 123.0° |
| C20 | C21 | H4 | 120.5° | 118.7° |
| C21 | C22 | C23 | 112.7° | 109.7° |
| C22 | C21 | H4 | 120.4° | 118.7° |
| C21 | C22 | H5 | 108.6° | 109.4° |
| C21 | C22 | H6 | 108.7° | 109.4° |
| C20 | C25 | N24 | 114.6° | 110.2° |
| C20 | C25 | H12 | 108.2° | 109.3° |
| C20 | C25 | H13 | 108.2° | 109.4° |
| C22 | C23 | N24 | 111.2° | 108.5° |
| C23 | C22 | H5 | 108.7° | 109.5° |
| C23 | C22 | H6 | 108.7° | 109.5° |
| C22 | C23 | H10 | 109.0° | 109.6° |
| C22 | C23 | H11 | 109.0° | 109.6° |
| C25 | N24 | C23 | 112.1° | 110.3° |
| N24 | C25 | H12 | 108.2° | 109.4° |
| N24 | C25 | H13 | 108.2° | 109.3° |
| C25 | N24 | H17 | 108.8° | 111.0° |
| N24 | C23 | H10 | 109.0° | 109.6° |
| N24 | C23 | H11 | 109.1° | 109.7° |
| C23 | N24 | H17 | 108.8° | 111.0° |
| H5 | C22 | H6 | 109.5° | 109.4° |
| H8 | C04 | H9 | 109.5° | 109.5° |
| H10 | C23 | H11 | 109.5° | 109.7° |
| H12 | C25 | H13 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F07 | C05 | C04 | F08 | 120.8° | 120.0° |
| F07 | C05 | C04 | F06 | 120.2° | 120.0° |
| F07 | C05 | C04 | N03 | 174.9° | 60.0° |
| F07 | C05 | F08 | F06 | 120.8° | 120.1° |
| F07 | C05 | C04 | H8 | 65.5° | 60.0° |
| F07 | C05 | C04 | H9 | 55.3° | 180.0° |
| C05 | C04 | N03 | H8 | 119.6° | 119.9° |
| C05 | C04 | N03 | H9 | 119.6° | 120.0° |
| C04 | C05 | F08 | F06 | 118.8° | 119.9° |
| C05 | C04 | N03 | C02 | 113.9° | 180.0° |
| C05 | C04 | H8 | H9 | 121.2° | 120.0° |
| C05 | C04 | N03 | H15 | 66.1° | 0.1° |
| C04 | N03 | C02 | O01 | 0.5° | 0.0° |
| N03 | C04 | C05 | F08 | 64.3° | 60.1° |
| N03 | C04 | C05 | F06 | 54.7° | 180.0° |
| C04 | N03 | C02 | H15 | 180.0° | 180.0° |
| C04 | N03 | C02 | C09 | 179.3° | 180.0° |
| N03 | C04 | H8 | H9 | 121.1° | 120.1° |
| O01 | C02 | N03 | C09 | 179.8° | 180.0° |
| O01 | C02 | C09 | S28 | 9.0° | 179.9° |
| O01 | C02 | C09 | C10 | 171.9° | 0.0° |
| O01 | C02 | N03 | H15 | 179.5° | 180.0° |
| F08 | C05 | C04 | H8 | 55.3° | 180.0° |
| F08 | C05 | C04 | H9 | 176.1° | 60.0° |
| F06 | C05 | C04 | H8 | 174.3° | 60.1° |
| F06 | C05 | C04 | H9 | 64.9° | 59.9° |
| N03 | C02 | C09 | S28 | 170.8° | 0.1° |
| N03 | C02 | C09 | C10 | 8.3° | 180.0° |
| C02 | N03 | C04 | H8 | 5.8° | 60.0° |
| C02 | N03 | C04 | H9 | 126.5° | 60.0° |
| C02 | C09 | S28 | C10 | 179.2° | 179.9° |
| C02 | C09 | S28 | C27 | 179.7° | 179.8° |
| C02 | C09 | C10 | C11 | 179.6° | 180.0° |
| C02 | C09 | C10 | H1 | 0.4° | 0.2° |
| C09 | C02 | N03 | H15 | 0.7° | 0.0° |
| S28 | C09 | C10 | C11 | 0.3° | 0.0° |
| C09 | S28 | C27 | C11 | 0.5° | 0.4° |
| S28 | C09 | C10 | H1 | 179.6° | 179.7° |
| C09 | S28 | C27 | H14 | 179.5° | 180.0° |
| C10 | C09 | S28 | C27 | 0.5° | 0.2° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C27 | 0.0° | 0.3° |
| C09 | C10 | C11 | C12 | 179.5° | 179.7° |
| S28 | C27 | C11 | C10 | 0.3° | 0.4° |
| S28 | C27 | C11 | H14 | 180.0° | 179.6° |
| S28 | C27 | C11 | C12 | 179.8° | 179.6° |
| C10 | C11 | C27 | C12 | 179.5° | 180.0° |
| C10 | C11 | C12 | C13 | 21.2° | 180.0° |
| C10 | C11 | C12 | C17 | 158.6° | 0.0° |
| C10 | C11 | C27 | H14 | 179.7° | 180.0° |
| C27 | C11 | C12 | C13 | 159.4° | 0.0° |
| C27 | C11 | C12 | C17 | 20.8° | 180.0° |
| C27 | C11 | C10 | H1 | 180.0° | 180.0° |
| C11 | C12 | C13 | C17 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 179.7° | 180.0° |
| C11 | C12 | C17 | N16 | 179.8° | 179.4° |
| C12 | C11 | C10 | H1 | 0.5° | 0.0° |
| C11 | C12 | C13 | H2 | 0.3° | 0.3° |
| C11 | C12 | C17 | H3 | 0.1° | 0.3° |
| C12 | C11 | C27 | H14 | 0.2° | 0.0° |
| C12 | C13 | C14 | H2 | 180.0° | 179.7° |
| C13 | C12 | C17 | N16 | 0.1° | 0.6° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C12 | C13 | C14 | C26 | 179.9° | 179.7° |
| C13 | C12 | C17 | H3 | 179.9° | 179.7° |
| C17 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | C17 | N16 | H3 | 180.0° | 179.1° |
| C12 | C17 | N16 | C15 | 0.1° | 0.9° |
| C17 | C12 | C13 | H2 | 180.0° | 179.7° |
| C13 | C14 | C15 | C26 | 179.9° | 179.9° |
| C13 | C14 | C15 | N16 | 0.0° | 0.1° |
| C13 | C14 | C15 | N18 | 179.9° | 180.0° |
| C13 | C14 | C26 | C19 | 179.8° | 180.0° |
| C13 | C14 | C26 | H7 | 0.2° | 0.1° |
| C17 | N16 | C15 | C14 | 0.1° | 0.6° |
| C17 | N16 | C15 | N18 | 180.0° | 179.5° |
| C14 | C15 | N16 | N18 | 179.9° | 179.9° |
| C15 | C14 | C26 | C19 | 0.0° | 0.0° |
| C14 | C15 | N18 | C19 | 0.1° | 0.1° |
| C15 | C14 | C13 | H2 | 180.0° | 180.0° |
| C15 | C14 | C26 | H7 | 180.0° | 180.0° |
| C14 | C15 | N18 | H16 | 179.9° | 180.0° |
| C26 | C14 | C15 | N16 | 179.9° | 180.0° |
| C26 | C14 | C15 | N18 | 0.1° | 0.1° |
| C14 | C26 | C19 | H7 | 180.0° | 180.0° |
| C14 | C26 | C19 | N18 | 0.0° | 0.0° |
| C14 | C26 | C19 | C20 | 179.9° | 180.0° |
| C26 | C14 | C13 | H2 | 0.1° | 0.0° |
| N16 | C15 | N18 | C19 | 179.9° | 180.0° |
| C15 | N16 | C17 | H3 | 179.8° | 180.0° |
| N16 | C15 | N18 | H16 | 0.1° | 0.0° |
| C15 | N18 | C19 | C26 | 0.1° | 0.0° |
| C15 | N18 | C19 | H16 | 180.0° | 180.0° |
| C15 | N18 | C19 | C20 | 179.9° | 180.0° |
| C26 | C19 | N18 | C20 | 179.8° | 180.0° |
| C26 | C19 | C20 | C21 | 3.2° | 65.3° |
| C26 | C19 | C20 | C25 | 171.3° | 115.0° |
| C26 | C19 | N18 | H16 | 179.9° | 180.0° |
| N18 | C19 | C20 | C21 | 176.6° | 114.7° |
| N18 | C19 | C20 | C25 | 8.5° | 65.0° |
| N18 | C19 | C26 | H7 | 180.0° | 180.0° |
| C19 | C20 | C21 | C25 | 168.0° | 179.7° |
| C19 | C20 | C21 | C22 | 175.2° | 179.3° |
| C19 | C20 | C25 | N24 | 166.4° | 162.6° |
| C19 | C20 | C21 | H4 | 4.8° | 0.6° |
| C20 | C19 | C26 | H7 | 0.1° | 0.0° |
| C19 | C20 | C25 | H12 | 72.9° | 77.1° |
| C19 | C20 | C25 | H13 | 45.6° | 42.4° |
| C20 | C19 | N18 | H16 | 0.1° | 0.0° |
| C20 | C21 | C22 | H4 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 15.0° | 16.6° |
| C21 | C20 | C25 | N24 | 1.6° | 17.1° |
| C20 | C21 | C22 | H5 | 105.4° | 103.5° |
| C20 | C21 | C22 | H6 | 135.5° | 136.7° |
| C21 | C20 | C25 | H12 | 119.1° | 103.1° |
| C21 | C20 | C25 | H13 | 122.4° | 137.3° |
| C22 | C21 | C20 | C25 | 7.2° | 0.4° |
| C21 | C22 | C23 | H5 | 120.5° | 120.1° |
| C21 | C22 | C23 | H6 | 120.5° | 120.1° |
| C21 | C22 | C23 | N24 | 53.2° | 49.2° |
| C21 | C22 | H5 | H6 | 118.5° | 119.8° |
| C21 | C22 | C23 | H10 | 173.5° | 169.0° |
| C21 | C22 | C23 | H11 | 67.1° | 70.6° |
| C20 | C25 | N24 | H12 | 120.7° | 120.2° |
| C20 | C25 | N24 | H13 | 120.8° | 120.2° |
| C20 | C25 | N24 | C23 | 39.5° | 51.2° |
| C25 | C20 | C21 | H4 | 172.8° | 179.7° |
| C20 | C25 | H12 | H13 | 117.7° | 119.6° |
| C20 | C25 | N24 | H17 | 159.9° | 174.7° |
| C22 | C23 | N24 | C25 | 63.4° | 69.4° |
| C22 | C23 | N24 | H10 | 120.2° | 119.7° |
| C22 | C23 | N24 | H11 | 120.3° | 119.7° |
| C23 | C22 | C21 | H4 | 164.9° | 163.5° |
| C23 | C22 | H5 | H6 | 118.5° | 119.9° |
| C22 | C23 | H10 | H11 | 119.2° | 120.4° |
| C22 | C23 | N24 | H17 | 176.2° | 167.1° |
| C25 | N24 | C23 | H17 | 120.4° | 123.5° |
| C25 | N24 | C23 | H10 | 176.3° | 170.9° |
| C25 | N24 | C23 | H11 | 56.8° | 50.4° |
| N24 | C25 | H12 | H13 | 117.7° | 119.6° |
| N24 | C23 | C22 | H5 | 67.3° | 70.8° |
| N24 | C23 | C22 | H6 | 173.7° | 169.3° |
| N24 | C23 | H10 | H11 | 119.2° | 120.6° |
| C23 | N24 | C25 | H12 | 81.2° | 69.0° |
| C23 | N24 | C25 | H13 | 160.3° | 171.5° |
| H4 | C21 | C22 | H5 | 74.6° | 76.4° |
| H4 | C21 | C22 | H6 | 44.5° | 43.4° |
| H5 | C22 | C23 | H10 | 53.0° | 48.9° |
| H5 | C22 | C23 | H11 | 172.5° | 169.3° |
| H6 | C22 | C23 | H10 | 66.0° | 71.0° |
| H6 | C22 | C23 | H11 | 53.4° | 49.5° |
| H8 | C04 | N03 | H15 | 174.3° | 120.0° |
| H9 | C04 | N03 | H15 | 53.5° | 120.0° |
| H10 | C23 | N24 | H17 | 55.9° | 47.4° |
| H11 | C23 | N24 | H17 | 63.6° | 73.1° |
| H12 | C25 | N24 | H17 | 39.2° | 54.5° |
| H13 | C25 | N24 | H17 | 79.3° | 65.1° |
