Q1P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C02 | doub | 1.22Å | 1.22Å | |
| O01 | C02 | sing | 1.35Å | 1.36Å | |
| C02 | C03 | sing | 1.47Å | 1.48Å | |
| F05 | C04 | sing | 1.35Å | 1.34Å | |
| C03 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C04 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| O25 | C24 | sing | 1.36Å | 1.38Å | |
| C24 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.51Å | |
| C06 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C09 | sing | 1.53Å | 1.51Å | |
| C07 | C08 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.40Å | 1.43Å | |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.50Å | |
| O21 | C20 | sing | 1.36Å | 1.37Å | |
| C18 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| N12 | S13 | sing | 1.66Å | 1.67Å | |
| C20 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | BR7 | sing | 1.89Å | 1.89Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | S13 | sing | 1.76Å | 1.76Å | |
| S13 | O23 | doub | 1.42Å | 1.45Å | |
| S13 | O22 | doub | 1.42Å | 1.45Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| O01 | H4 | sing | 0.97Å | 0.95Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N12 | H11 | sing | 0.97Å | 1.00Å | |
| O21 | H12 | sing | 0.97Å | 0.95Å | |
| O25 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C02 | O01 | 121.0° | 120.0° |
| O26 | C02 | C03 | 127.4° | 120.0° |
| O01 | C02 | C03 | 111.5° | 120.0° |
| C02 | O01 | H4 | 109.5° | 117.0° |
| C02 | C03 | C04 | 117.5° | 120.2° |
| C02 | C03 | C24 | 124.2° | 120.2° |
| F05 | C04 | C03 | 119.7° | 120.1° |
| F05 | C04 | C06 | 117.9° | 120.0° |
| C04 | C03 | C24 | 118.3° | 119.6° |
| C03 | C04 | C06 | 122.4° | 119.9° |
| C03 | C24 | O25 | 121.6° | 120.2° |
| C03 | C24 | C11 | 121.0° | 119.7° |
| C04 | C06 | C07 | 121.3° | 119.8° |
| C04 | C06 | C10 | 117.9° | 120.3° |
| O25 | C24 | C11 | 117.4° | 120.2° |
| C24 | O25 | H13 | 109.5° | 114.0° |
| C24 | C11 | C10 | 119.0° | 120.0° |
| C24 | C11 | N12 | 117.9° | 120.0° |
| C07 | C06 | C10 | 120.8° | 119.9° |
| C06 | C07 | C09 | 120.3° | 117.5° |
| C06 | C07 | C08 | 119.1° | 117.5° |
| C06 | C07 | H5 | 115.5° | 115.6° |
| C06 | C10 | C11 | 121.5° | 120.4° |
| C06 | C10 | H10 | 119.3° | 119.8° |
| C09 | C07 | C08 | 59.6° | 60.0° |
| C07 | C09 | C08 | 60.1° | 60.0° |
| C09 | C07 | H5 | 115.4° | 117.5° |
| C07 | C09 | H8 | 120.0° | 117.5° |
| C07 | C09 | H9 | 120.0° | 117.5° |
| C07 | C08 | C09 | 60.3° | 60.0° |
| C08 | C07 | H5 | 115.4° | 117.5° |
| C07 | C08 | H6 | 120.0° | 117.6° |
| C07 | C08 | H7 | 119.9° | 117.4° |
| C10 | C11 | N12 | 123.1° | 120.0° |
| C11 | C10 | H10 | 119.3° | 119.8° |
| C11 | N12 | S13 | 125.1° | 120.0° |
| C11 | N12 | H11 | 105.5° | 120.0° |
| C18 | C19 | C20 | 119.7° | 119.9° |
| C19 | C18 | C16 | 119.7° | 120.0° |
| C19 | C18 | H1 | 120.1° | 120.0° |
| C18 | C19 | H3 | 120.2° | 120.0° |
| C19 | C20 | O21 | 117.9° | 120.0° |
| C19 | C20 | C14 | 119.7° | 119.9° |
| C20 | C19 | H3 | 120.2° | 120.0° |
| C09 | C08 | H6 | 119.9° | 117.5° |
| C09 | C08 | H7 | 120.0° | 117.5° |
| C08 | C09 | H8 | 120.0° | 117.5° |
| C08 | C09 | H9 | 120.0° | 117.5° |
| O21 | C20 | C14 | 122.4° | 120.1° |
| C20 | O21 | H12 | 109.5° | 114.0° |
| C18 | C16 | BR7 | 120.7° | 119.9° |
| C18 | C16 | C15 | 120.9° | 120.1° |
| C16 | C18 | H1 | 120.1° | 120.0° |
| N12 | S13 | C14 | 105.7° | 107.2° |
| N12 | S13 | O23 | 108.2° | 106.4° |
| N12 | S13 | O22 | 109.7° | 106.5° |
| S13 | N12 | H11 | 105.4° | 120.0° |
| C20 | C14 | C15 | 121.2° | 120.0° |
| C20 | C14 | S13 | 119.7° | 120.0° |
| BR7 | C16 | C15 | 118.4° | 120.0° |
| C16 | C15 | C14 | 118.8° | 120.1° |
| C16 | C15 | H2 | 120.6° | 119.9° |
| C15 | C14 | S13 | 119.0° | 120.0° |
| C14 | C15 | H2 | 120.6° | 120.0° |
| C14 | S13 | O23 | 105.6° | 106.4° |
| C14 | S13 | O22 | 105.6° | 106.4° |
| O23 | S13 | O22 | 120.9° | 123.1° |
| H6 | C08 | H7 | 109.5° | 115.5° |
| H8 | C09 | H9 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C02 | O01 | C03 | 179.7° | 180.0° |
| O26 | C02 | C03 | C04 | 2.0° | 89.9° |
| O26 | C02 | C03 | C24 | 177.6° | 90.0° |
| O26 | C02 | O01 | H4 | 0.0° | 0.0° |
| O01 | C02 | C03 | C04 | 178.3° | 90.0° |
| O01 | C02 | C03 | C24 | 2.1° | 90.0° |
| C02 | C03 | C04 | F05 | 0.3° | 0.0° |
| C02 | C03 | C04 | C24 | 179.6° | 179.9° |
| C02 | C03 | C04 | C06 | 179.9° | 180.0° |
| C02 | C03 | C24 | O25 | 0.4° | 0.1° |
| C02 | C03 | C24 | C11 | 179.8° | 179.7° |
| C03 | C02 | O01 | H4 | 179.7° | 180.0° |
| F05 | C04 | C03 | C06 | 179.8° | 180.0° |
| F05 | C04 | C03 | C24 | 179.9° | 180.0° |
| F05 | C04 | C06 | C07 | 0.3° | 0.0° |
| F05 | C04 | C06 | C10 | 180.0° | 179.7° |
| C04 | C03 | C24 | O25 | 180.0° | 180.0° |
| C04 | C03 | C24 | C11 | 0.2° | 0.3° |
| C03 | C04 | C06 | C07 | 179.9° | 180.0° |
| C03 | C04 | C06 | C10 | 0.3° | 0.3° |
| C24 | C03 | C04 | C06 | 0.3° | 0.0° |
| C03 | C24 | O25 | C11 | 179.8° | 179.7° |
| C03 | C24 | C11 | C10 | 0.0° | 0.3° |
| C03 | C24 | C11 | N12 | 179.4° | 180.0° |
| C03 | C24 | O25 | H13 | 180.0° | 89.7° |
| C04 | C06 | C07 | C10 | 179.7° | 179.7° |
| C04 | C06 | C07 | C09 | 159.9° | 120.3° |
| C04 | C06 | C07 | C08 | 130.3° | 171.1° |
| C04 | C06 | C10 | C11 | 0.1° | 0.2° |
| C04 | C06 | C07 | H5 | 13.8° | 25.5° |
| C04 | C06 | C10 | H10 | 179.9° | 179.7° |
| O25 | C24 | C11 | C10 | 179.8° | 180.0° |
| O25 | C24 | C11 | N12 | 0.4° | 0.3° |
| C24 | C11 | C10 | C06 | 0.1° | 0.0° |
| C24 | C11 | C10 | N12 | 179.4° | 179.7° |
| C24 | C11 | N12 | S13 | 108.5° | 144.3° |
| C24 | C11 | C10 | H10 | 180.0° | 180.0° |
| C24 | C11 | N12 | H11 | 13.6° | 35.7° |
| C11 | C24 | O25 | H13 | 0.2° | 89.9° |
| C06 | C07 | C09 | C08 | 108.1° | 107.5° |
| C06 | C07 | C09 | H5 | 146.1° | 145.1° |
| C06 | C07 | C08 | H5 | 144.2° | 145.0° |
| C07 | C06 | C10 | C11 | 179.7° | 180.0° |
| C06 | C07 | C08 | H6 | 140.4° | 145.0° |
| C06 | C07 | C08 | H7 | 0.5° | 0.0° |
| C06 | C07 | C09 | H8 | 1.4° | 0.0° |
| C06 | C07 | C09 | H9 | 142.4° | 145.0° |
| C07 | C06 | C10 | H10 | 0.3° | 0.0° |
| C10 | C06 | C07 | C09 | 19.8° | 60.0° |
| C10 | C06 | C07 | C08 | 50.0° | 8.7° |
| C06 | C10 | C11 | H10 | 180.0° | 180.0° |
| C06 | C10 | C11 | N12 | 179.5° | 179.8° |
| C10 | C06 | C07 | H5 | 165.8° | 154.3° |
| C09 | C07 | C08 | H5 | 105.8° | 107.5° |
| C07 | C09 | C08 | H8 | 109.5° | 107.5° |
| C07 | C09 | C08 | H9 | 109.5° | 107.5° |
| C09 | C07 | C08 | H6 | 109.5° | 107.5° |
| C09 | C07 | C08 | H7 | 109.6° | 107.5° |
| C07 | C09 | H8 | H9 | 144.7° | 145.7° |
| C07 | C08 | H6 | H7 | 144.6° | 145.6° |
| C10 | C11 | N12 | S13 | 70.9° | 35.4° |
| C10 | C11 | N12 | H11 | 167.0° | 144.5° |
| C11 | N12 | S13 | H11 | 122.1° | 180.0° |
| C11 | N12 | S13 | C14 | 69.3° | 60.3° |
| C11 | N12 | S13 | O23 | 43.5° | 173.8° |
| C11 | N12 | S13 | O22 | 177.3° | 53.3° |
| N12 | C11 | C10 | H10 | 0.5° | 0.3° |
| C18 | C19 | C20 | H3 | 180.0° | 180.0° |
| C18 | C19 | C20 | O21 | 179.9° | 179.9° |
| C19 | C18 | C16 | H1 | 180.0° | 179.7° |
| C18 | C19 | C20 | C14 | 0.3° | 0.5° |
| C19 | C18 | C16 | BR7 | 180.0° | 179.7° |
| C19 | C18 | C16 | C15 | 0.3° | 0.3° |
| C19 | C20 | O21 | C14 | 179.8° | 179.4° |
| C20 | C19 | C18 | C16 | 0.1° | 0.1° |
| C19 | C20 | C14 | C15 | 0.1° | 0.8° |
| C19 | C20 | C14 | S13 | 179.8° | 180.0° |
| C20 | C19 | C18 | H1 | 179.9° | 179.8° |
| C19 | C20 | O21 | H12 | 157.4° | 90.0° |
| C09 | C08 | H6 | H7 | 144.6° | 145.7° |
| C08 | C09 | H8 | H9 | 144.7° | 145.7° |
| O21 | C20 | C14 | C15 | 179.8° | 179.8° |
| O21 | C20 | C14 | S13 | 0.0° | 0.5° |
| O21 | C20 | C19 | H3 | 0.1° | 0.0° |
| C18 | C16 | BR7 | C15 | 179.7° | 179.9° |
| C18 | C16 | C15 | C14 | 0.6° | 0.0° |
| C18 | C16 | C15 | H2 | 179.4° | 179.9° |
| C16 | C18 | C19 | H3 | 179.9° | 180.0° |
| N12 | S13 | C14 | C20 | 62.1° | 63.6° |
| N12 | S13 | C14 | C15 | 117.7° | 115.6° |
| N12 | S13 | C14 | O23 | 114.6° | 113.5° |
| N12 | S13 | C14 | O22 | 116.3° | 113.6° |
| N12 | S13 | O23 | O22 | 127.6° | 123.0° |
| C20 | C14 | C15 | C16 | 0.4° | 0.6° |
| C20 | C14 | C15 | S13 | 179.8° | 179.2° |
| C20 | C14 | S13 | O23 | 176.7° | 49.9° |
| C20 | C14 | S13 | O22 | 54.1° | 177.2° |
| C20 | C14 | C15 | H2 | 179.6° | 179.5° |
| C14 | C20 | C19 | H3 | 179.7° | 179.5° |
| C14 | C20 | O21 | H12 | 22.8° | 89.4° |
| BR7 | C16 | C15 | C14 | 179.8° | 179.9° |
| BR7 | C16 | C18 | H1 | 0.0° | 0.0° |
| BR7 | C16 | C15 | H2 | 0.2° | 0.0° |
| C16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C16 | C15 | C14 | S13 | 179.8° | 179.8° |
| C15 | C16 | C18 | H1 | 179.7° | 180.0° |
| C15 | C14 | S13 | O23 | 3.1° | 130.9° |
| C15 | C14 | S13 | O22 | 126.0° | 2.0° |
| C14 | S13 | O23 | O22 | 119.5° | 122.9° |
| S13 | C14 | C15 | H2 | 0.2° | 0.3° |
| C14 | S13 | N12 | H11 | 52.9° | 119.7° |
| O23 | S13 | N12 | H11 | 165.6° | 6.3° |
| O22 | S13 | N12 | H11 | 60.6° | 126.7° |
| H1 | C18 | C19 | H3 | 0.1° | 0.2° |
| H5 | C07 | C08 | H6 | 3.8° | 0.0° |
| H5 | C07 | C08 | H7 | 144.7° | 145.0° |
| H5 | C07 | C09 | H8 | 144.7° | 145.0° |
| H5 | C07 | C09 | H9 | 3.7° | 0.0° |
| H6 | C08 | C09 | H8 | 140.9° | 145.0° |
| H6 | C08 | C09 | H9 | 0.1° | 0.0° |
| H7 | C08 | C09 | H8 | 0.0° | 0.1° |
| H7 | C08 | C09 | H9 | 141.0° | 145.1° |
