O5K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | S02 | doub | 1.42Å | 1.63Å | |
| O03 | S02 | doub | 1.42Å | 1.63Å | |
| S02 | N01 | sing | 1.66Å | 1.69Å | |
| S02 | C05 | sing | 1.76Å | 1.80Å | |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | N11 | sing | 1.40Å | 1.46Å | |
| O13 | C12 | doub | 1.22Å | 1.19Å | |
| N11 | C12 | sing | 1.35Å | 1.46Å | |
| C12 | N14 | sing | 1.35Å | 1.45Å | |
| N14 | C15 | sing | 1.46Å | 1.45Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | N17 | sing | 1.47Å | 1.45Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| N17 | C18 | sing | 1.47Å | 1.45Å | |
| F23 | C22 | sing | 1.35Å | 1.37Å | |
| C22 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.52Å | |
| C19 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| N01 | H15 | sing | 0.97Å | 1.00Å | |
| N01 | H16 | sing | 0.97Å | 1.00Å | |
| N11 | H17 | sing | 0.97Å | 1.00Å | |
| N14 | H18 | sing | 0.97Å | 1.00Å | |
| N17 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | S02 | O03 | 114.4° | 123.2° |
| O04 | S02 | N01 | 112.9° | 106.4° |
| O04 | S02 | C05 | 107.1° | 106.4° |
| O03 | S02 | N01 | 106.4° | 106.4° |
| O03 | S02 | C05 | 105.0° | 106.4° |
| N01 | S02 | C05 | 110.8° | 107.3° |
| S02 | N01 | H15 | 109.5° | 120.1° |
| S02 | N01 | H16 | 109.5° | 120.0° |
| S02 | C05 | C06 | 119.2° | 119.9° |
| S02 | C05 | C10 | 119.1° | 119.9° |
| C06 | C05 | C10 | 121.7° | 120.1° |
| C05 | C06 | C07 | 119.2° | 120.1° |
| C05 | C06 | H8 | 120.4° | 120.0° |
| C05 | C10 | C09 | 118.7° | 120.0° |
| C05 | C10 | H1 | 120.7° | 120.0° |
| C06 | C07 | C08 | 119.6° | 119.9° |
| C07 | C06 | H8 | 120.4° | 119.9° |
| C06 | C07 | H9 | 120.2° | 120.0° |
| C10 | C09 | C08 | 120.2° | 119.9° |
| C09 | C10 | H1 | 120.7° | 120.0° |
| C10 | C09 | H10 | 119.9° | 120.0° |
| C07 | C08 | C09 | 120.7° | 119.9° |
| C07 | C08 | N11 | 120.0° | 120.0° |
| C08 | C07 | H9 | 120.2° | 120.1° |
| C09 | C08 | N11 | 119.3° | 120.1° |
| C08 | C09 | H10 | 119.9° | 120.1° |
| C08 | N11 | C12 | 122.6° | 120.0° |
| C08 | N11 | H17 | 118.7° | 120.0° |
| O13 | C12 | N11 | 122.0° | 120.0° |
| O13 | C12 | N14 | 119.4° | 119.9° |
| N11 | C12 | N14 | 118.6° | 120.0° |
| C12 | N11 | H17 | 118.7° | 120.0° |
| C12 | N14 | C15 | 120.2° | 120.1° |
| C12 | N14 | H18 | 119.9° | 120.0° |
| N14 | C15 | C16 | 107.2° | 109.5° |
| N14 | C15 | H2 | 110.0° | 109.4° |
| N14 | C15 | H3 | 110.1° | 109.5° |
| C15 | N14 | H18 | 119.9° | 120.0° |
| C15 | C16 | N17 | 111.0° | 109.5° |
| C16 | C15 | H2 | 110.1° | 109.5° |
| C16 | C15 | H3 | 110.0° | 109.5° |
| C15 | C16 | H4 | 109.1° | 109.4° |
| C15 | C16 | H5 | 109.1° | 109.5° |
| C20 | C21 | C22 | 119.3° | 120.0° |
| C21 | C20 | C19 | 120.5° | 120.0° |
| C21 | C20 | H11 | 119.8° | 120.0° |
| C20 | C21 | H12 | 120.3° | 120.0° |
| C21 | C22 | F23 | 119.6° | 120.0° |
| C21 | C22 | C24 | 120.1° | 120.0° |
| C22 | C21 | H12 | 120.3° | 120.0° |
| C16 | N17 | C18 | 109.0° | 111.0° |
| N17 | C16 | H4 | 109.1° | 109.5° |
| N17 | C16 | H5 | 109.1° | 109.5° |
| C16 | N17 | H19 | 109.6° | 111.0° |
| C20 | C19 | C18 | 118.8° | 120.0° |
| C20 | C19 | C25 | 120.5° | 120.1° |
| C19 | C20 | H11 | 119.8° | 120.0° |
| N17 | C18 | C19 | 107.7° | 109.4° |
| N17 | C18 | H6 | 109.9° | 109.5° |
| N17 | C18 | H7 | 109.9° | 109.4° |
| C18 | N17 | H19 | 109.6° | 111.0° |
| F23 | C22 | C24 | 120.3° | 120.0° |
| C22 | C24 | C25 | 120.5° | 120.0° |
| C22 | C24 | H13 | 119.8° | 120.0° |
| C18 | C19 | C25 | 120.7° | 120.0° |
| C19 | C18 | H6 | 109.9° | 109.4° |
| C19 | C18 | H7 | 109.9° | 109.5° |
| C19 | C25 | C24 | 119.2° | 120.0° |
| C19 | C25 | H14 | 120.4° | 120.0° |
| C25 | C24 | H13 | 119.7° | 120.0° |
| C24 | C25 | H14 | 120.4° | 120.0° |
| H2 | C15 | H3 | 109.5° | 109.4° |
| H4 | C16 | H5 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.5° | 109.5° |
| H15 | N01 | H16 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | S02 | O03 | N01 | 125.4° | 123.0° |
| O04 | S02 | O03 | C05 | 117.1° | 122.9° |
| O04 | S02 | N01 | C05 | 120.1° | 113.6° |
| O04 | S02 | C05 | C06 | 13.6° | 23.6° |
| O04 | S02 | C05 | C10 | 167.4° | 156.5° |
| O04 | S02 | N01 | H15 | 180.0° | 23.6° |
| O04 | S02 | N01 | H16 | 60.0° | 156.5° |
| O03 | S02 | N01 | C05 | 113.6° | 113.5° |
| O03 | S02 | C05 | C06 | 108.4° | 156.5° |
| O03 | S02 | C05 | C10 | 70.7° | 23.6° |
| O03 | S02 | N01 | H15 | 53.7° | 156.5° |
| O03 | S02 | N01 | H16 | 66.3° | 23.5° |
| N01 | S02 | C05 | C06 | 137.1° | 89.9° |
| N01 | S02 | C05 | C10 | 43.8° | 89.9° |
| S02 | N01 | H15 | H16 | 120.0° | 179.9° |
| S02 | C05 | C06 | C10 | 179.1° | 179.9° |
| S02 | C05 | C06 | C07 | 179.3° | 180.0° |
| S02 | C05 | C10 | C09 | 179.1° | 179.9° |
| S02 | C05 | C10 | H1 | 0.9° | 0.3° |
| S02 | C05 | C06 | H8 | 0.7° | 0.1° |
| C05 | S02 | N01 | H15 | 59.9° | 90.0° |
| C05 | S02 | N01 | H16 | 179.9° | 90.0° |
| C05 | C06 | C07 | H8 | 180.0° | 180.0° |
| C06 | C05 | C10 | C09 | 0.1° | 0.1° |
| C05 | C06 | C07 | C08 | 0.5° | 0.0° |
| C06 | C05 | C10 | H1 | 180.0° | 179.8° |
| C05 | C06 | C07 | H9 | 179.5° | 180.0° |
| C10 | C05 | C06 | C07 | 0.2° | 0.1° |
| C05 | C10 | C09 | H1 | 180.0° | 179.7° |
| C05 | C10 | C09 | C08 | 0.2° | 0.0° |
| C10 | C05 | C06 | H8 | 179.8° | 180.0° |
| C05 | C10 | C09 | H10 | 179.8° | 179.7° |
| C06 | C07 | C08 | H9 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.6° | 0.0° |
| C06 | C07 | C08 | N11 | 179.6° | 180.0° |
| C10 | C09 | C08 | C07 | 0.5° | 0.0° |
| C10 | C09 | C08 | H10 | 180.0° | 179.7° |
| C10 | C09 | C08 | N11 | 179.5° | 180.0° |
| C07 | C08 | C09 | N11 | 179.0° | 180.0° |
| C07 | C08 | N11 | C12 | 63.8° | 35.1° |
| C08 | C07 | C06 | H8 | 179.5° | 180.0° |
| C07 | C08 | C09 | H10 | 179.5° | 179.7° |
| C07 | C08 | N11 | H17 | 116.2° | 144.9° |
| C09 | C08 | N11 | C12 | 117.2° | 144.9° |
| C08 | C09 | C10 | H1 | 179.8° | 179.7° |
| C09 | C08 | C07 | H9 | 179.4° | 180.0° |
| C09 | C08 | N11 | H17 | 62.8° | 35.0° |
| C08 | N11 | C12 | O13 | 0.9° | 4.6° |
| C08 | N11 | C12 | H17 | 180.0° | 179.9° |
| C08 | N11 | C12 | N14 | 179.7° | 175.3° |
| N11 | C08 | C07 | H9 | 0.4° | 0.0° |
| N11 | C08 | C09 | H10 | 0.5° | 0.3° |
| O13 | C12 | N11 | N14 | 179.4° | 180.0° |
| O13 | C12 | N14 | C15 | 0.3° | 0.1° |
| O13 | C12 | N11 | H17 | 179.1° | 175.4° |
| O13 | C12 | N14 | H18 | 179.8° | 180.0° |
| N11 | C12 | N14 | C15 | 179.7° | 180.0° |
| N11 | C12 | N14 | H18 | 0.3° | 0.0° |
| C12 | N14 | C15 | H18 | 180.0° | 180.0° |
| C12 | N14 | C15 | C16 | 137.7° | 180.0° |
| C12 | N14 | C15 | H2 | 102.7° | 60.0° |
| C12 | N14 | C15 | H3 | 18.1° | 59.9° |
| N14 | C12 | N11 | H17 | 0.3° | 4.6° |
| N14 | C15 | C16 | H2 | 119.6° | 120.0° |
| N14 | C15 | C16 | H3 | 119.7° | 120.0° |
| N14 | C15 | C16 | N17 | 147.5° | 180.0° |
| N14 | C15 | H2 | H3 | 121.1° | 120.0° |
| N14 | C15 | C16 | H4 | 92.2° | 60.0° |
| N14 | C15 | C16 | H5 | 27.3° | 60.0° |
| C15 | C16 | N17 | H4 | 120.2° | 120.0° |
| C15 | C16 | N17 | H5 | 120.2° | 120.0° |
| C15 | C16 | N17 | C18 | 176.4° | 180.0° |
| C16 | C15 | H2 | H3 | 121.1° | 120.0° |
| C15 | C16 | H4 | H5 | 119.3° | 120.0° |
| C16 | C15 | N14 | H18 | 42.3° | 0.0° |
| C15 | C16 | N17 | H19 | 56.5° | 56.1° |
| C20 | C21 | C22 | H12 | 180.0° | 179.9° |
| C21 | C20 | C19 | H11 | 180.0° | 179.9° |
| C20 | C21 | C22 | F23 | 179.8° | 180.0° |
| C20 | C21 | C22 | C24 | 0.3° | 0.1° |
| C21 | C20 | C19 | C18 | 179.9° | 180.0° |
| C21 | C20 | C19 | C25 | 0.1° | 0.3° |
| C22 | C21 | C20 | C19 | 0.2° | 0.1° |
| C21 | C22 | F23 | C24 | 179.8° | 179.9° |
| C21 | C22 | C24 | C25 | 0.3° | 0.3° |
| C22 | C21 | C20 | H11 | 179.8° | 180.0° |
| C21 | C22 | C24 | H13 | 179.7° | 179.9° |
| C16 | N17 | C18 | H19 | 119.9° | 123.9° |
| C16 | N17 | C18 | C19 | 93.0° | 180.0° |
| N17 | C16 | C15 | H2 | 27.9° | 60.0° |
| N17 | C16 | C15 | H3 | 92.8° | 60.0° |
| N17 | C16 | H4 | H5 | 119.3° | 120.0° |
| C16 | N17 | C18 | H6 | 26.8° | 60.0° |
| C16 | N17 | C18 | H7 | 147.3° | 60.1° |
| C20 | C19 | C18 | N17 | 12.0° | 89.7° |
| C20 | C19 | C18 | C25 | 180.0° | 179.7° |
| C20 | C19 | C25 | C24 | 0.1° | 0.5° |
| C20 | C19 | C18 | H6 | 131.7° | 30.3° |
| C20 | C19 | C18 | H7 | 107.8° | 150.3° |
| C19 | C20 | C21 | H12 | 179.8° | 180.0° |
| C20 | C19 | C25 | H14 | 179.9° | 179.7° |
| N17 | C18 | C19 | H6 | 119.7° | 120.0° |
| N17 | C18 | C19 | H7 | 119.7° | 119.9° |
| N17 | C18 | C19 | C25 | 168.0° | 90.0° |
| C18 | N17 | C16 | H4 | 63.4° | 60.1° |
| C18 | N17 | C16 | H5 | 56.2° | 60.0° |
| N17 | C18 | H6 | H7 | 120.8° | 120.0° |
| F23 | C22 | C24 | C25 | 179.9° | 179.8° |
| F23 | C22 | C21 | H12 | 0.2° | 0.1° |
| F23 | C22 | C24 | H13 | 0.1° | 0.0° |
| C22 | C24 | C25 | C19 | 0.2° | 0.4° |
| C22 | C24 | C25 | H13 | 180.0° | 179.8° |
| C24 | C22 | C21 | H12 | 179.7° | 180.0° |
| C22 | C24 | C25 | H14 | 179.8° | 179.7° |
| C18 | C19 | C25 | C24 | 179.9° | 179.8° |
| C19 | C18 | H6 | H7 | 120.8° | 120.0° |
| C18 | C19 | C20 | H11 | 0.2° | 0.1° |
| C18 | C19 | C25 | H14 | 0.1° | 0.1° |
| C19 | C18 | N17 | H19 | 147.1° | 56.1° |
| C19 | C25 | C24 | H14 | 180.0° | 179.9° |
| C25 | C19 | C18 | H6 | 48.3° | 150.0° |
| C25 | C19 | C18 | H7 | 72.2° | 29.9° |
| C25 | C19 | C20 | H11 | 179.9° | 179.8° |
| C19 | C25 | C24 | H13 | 179.9° | 179.7° |
| H1 | C10 | C09 | H10 | 0.2° | 0.0° |
| H2 | C15 | C16 | H4 | 148.2° | 60.0° |
| H2 | C15 | C16 | H5 | 92.3° | 180.0° |
| H2 | C15 | N14 | H18 | 77.3° | 120.0° |
| H3 | C15 | C16 | H4 | 27.4° | 180.0° |
| H3 | C15 | C16 | H5 | 147.0° | 60.0° |
| H3 | C15 | N14 | H18 | 162.0° | 120.0° |
| H4 | C16 | N17 | H19 | 176.7° | 176.0° |
| H5 | C16 | N17 | H19 | 63.7° | 63.9° |
| H6 | C18 | N17 | H19 | 93.2° | 63.9° |
| H7 | C18 | N17 | H19 | 27.4° | 176.0° |
| H8 | C06 | C07 | H9 | 0.5° | 0.0° |
| H11 | C20 | C21 | H12 | 0.3° | 0.1° |
| H13 | C24 | C25 | H14 | 0.2° | 0.1° |
