O5T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | S02 | sing | 1.66Å | 1.70Å | |
| O04 | S02 | doub | 1.42Å | 1.62Å | |
| S02 | O03 | doub | 1.42Å | 1.66Å | |
| S02 | C05 | sing | 1.76Å | 1.82Å | |
| C05 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.36Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| BR1 | C22 | sing | 1.89Å | 1.93Å | |
| C07 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| C07 | N11 | sing | 1.40Å | 1.49Å | |
| N11 | C12 | sing | 1.35Å | 1.44Å | |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | O13 | doub | 1.22Å | 1.17Å | |
| C12 | N14 | sing | 1.35Å | 1.46Å | |
| C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.44Å | Aromatic |
| N14 | C15 | sing | 1.46Å | 1.50Å | |
| C25 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | O26 | sing | 1.36Å | 1.38Å | |
| C19 | C18 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | N17 | sing | 1.47Å | 1.47Å | |
| N17 | C18 | sing | 1.47Å | 1.46Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| N14 | H3 | sing | 0.97Å | 1.00Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | 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 | |
| N17 | H18 | sing | 1.01Å | 1.00Å | |
| O26 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | S02 | O04 | 117.2° | 106.4° |
| N01 | S02 | O03 | 112.3° | 106.4° |
| N01 | S02 | C05 | 104.9° | 107.2° |
| S02 | N01 | H15 | 109.5° | 120.0° |
| S02 | N01 | H16 | 109.4° | 120.0° |
| O04 | S02 | O03 | 108.6° | 123.1° |
| O04 | S02 | C05 | 105.2° | 106.4° |
| O03 | S02 | C05 | 108.0° | 106.4° |
| S02 | C05 | C10 | 119.7° | 120.0° |
| S02 | C05 | C06 | 118.2° | 119.9° |
| C10 | C05 | C06 | 122.0° | 120.1° |
| C05 | C10 | C09 | 118.9° | 120.1° |
| C05 | C10 | H6 | 120.5° | 119.9° |
| C05 | C06 | C07 | 118.9° | 119.9° |
| C05 | C06 | H9 | 120.6° | 120.1° |
| C10 | C09 | C08 | 119.5° | 120.1° |
| C09 | C10 | H6 | 120.5° | 119.9° |
| C10 | C09 | H11 | 120.2° | 120.0° |
| C06 | C07 | C08 | 120.1° | 119.9° |
| C06 | C07 | N11 | 116.1° | 120.1° |
| C07 | C06 | H9 | 120.6° | 120.0° |
| C09 | C08 | C07 | 120.5° | 119.9° |
| C09 | C08 | H10 | 119.7° | 120.1° |
| C08 | C09 | H11 | 120.2° | 120.0° |
| BR1 | C22 | C21 | 120.1° | 119.9° |
| BR1 | C22 | C24 | 118.1° | 120.0° |
| C08 | C07 | N11 | 123.8° | 120.1° |
| C07 | C08 | H10 | 119.8° | 120.0° |
| C07 | N11 | C12 | 123.5° | 120.0° |
| C07 | N11 | H17 | 118.3° | 120.0° |
| N11 | C12 | O13 | 121.3° | 120.0° |
| N11 | C12 | N14 | 117.6° | 120.0° |
| C12 | N11 | H17 | 118.3° | 120.0° |
| C21 | C22 | C24 | 121.8° | 120.0° |
| C22 | C21 | C20 | 119.2° | 120.1° |
| C22 | C21 | H7 | 120.4° | 120.0° |
| C22 | C24 | C25 | 119.0° | 119.9° |
| C22 | C24 | H8 | 120.5° | 120.1° |
| C21 | C20 | C19 | 119.2° | 120.1° |
| C20 | C21 | H7 | 120.4° | 119.9° |
| C21 | C20 | H14 | 120.4° | 120.0° |
| O13 | C12 | N14 | 121.1° | 120.0° |
| C12 | N14 | C15 | 120.9° | 120.1° |
| C12 | N14 | H3 | 119.5° | 119.9° |
| C24 | C25 | C19 | 119.8° | 119.9° |
| C24 | C25 | O26 | 119.5° | 120.0° |
| C25 | C24 | H8 | 120.5° | 120.0° |
| C20 | C19 | C25 | 121.1° | 120.0° |
| C20 | C19 | C18 | 119.4° | 120.0° |
| C19 | C20 | H14 | 120.4° | 119.9° |
| N14 | C15 | C16 | 111.0° | 109.5° |
| N14 | C15 | H1 | 109.1° | 109.4° |
| N14 | C15 | H2 | 109.1° | 109.5° |
| C15 | N14 | H3 | 119.5° | 120.0° |
| C19 | C25 | O26 | 120.7° | 120.1° |
| C25 | C19 | C18 | 119.5° | 120.0° |
| C25 | O26 | H20 | 109.5° | 114.0° |
| C19 | C18 | N17 | 108.4° | 109.5° |
| C19 | C18 | H4 | 109.7° | 109.4° |
| C19 | C18 | H5 | 109.8° | 109.5° |
| C15 | C16 | N17 | 110.4° | 109.5° |
| C16 | C15 | H1 | 109.1° | 109.5° |
| C16 | C15 | H2 | 109.1° | 109.5° |
| C15 | C16 | H12 | 109.2° | 109.5° |
| C15 | C16 | H13 | 109.2° | 109.4° |
| C16 | N17 | C18 | 110.0° | 111.0° |
| N17 | C16 | H12 | 109.3° | 109.5° |
| N17 | C16 | H13 | 109.3° | 109.5° |
| C16 | N17 | H18 | 109.3° | 111.0° |
| N17 | C18 | H4 | 109.8° | 109.5° |
| N17 | C18 | H5 | 109.7° | 109.5° |
| C18 | N17 | H18 | 109.3° | 111.0° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H4 | C18 | H5 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H15 | N01 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | S02 | O04 | O03 | 128.5° | 123.0° |
| N01 | S02 | O04 | C05 | 116.0° | 114.1° |
| N01 | S02 | O03 | C05 | 115.1° | 114.1° |
| N01 | S02 | C05 | C10 | 13.2° | 90.0° |
| N01 | S02 | C05 | C06 | 167.0° | 90.0° |
| S02 | N01 | H15 | H16 | 120.0° | 179.9° |
| O04 | S02 | O03 | C05 | 113.6° | 122.9° |
| O04 | S02 | C05 | C10 | 111.0° | 23.5° |
| O04 | S02 | C05 | C06 | 68.8° | 156.5° |
| O04 | S02 | N01 | H15 | 180.0° | 6.5° |
| O04 | S02 | N01 | H16 | 60.0° | 173.6° |
| O03 | S02 | C05 | C10 | 133.1° | 156.5° |
| O03 | S02 | C05 | C06 | 47.1° | 23.6° |
| O03 | S02 | N01 | H15 | 53.3° | 126.4° |
| O03 | S02 | N01 | H16 | 66.8° | 53.5° |
| S02 | C05 | C10 | C06 | 179.8° | 180.0° |
| S02 | C05 | C10 | C09 | 179.7° | 180.0° |
| S02 | C05 | C06 | C07 | 179.6° | 180.0° |
| S02 | C05 | C10 | H6 | 0.3° | 0.3° |
| S02 | C05 | C06 | H9 | 0.4° | 0.0° |
| C05 | S02 | N01 | H15 | 63.8° | 120.0° |
| C05 | S02 | N01 | H16 | 176.2° | 60.1° |
| C05 | C10 | C09 | H6 | 180.0° | 179.7° |
| C10 | C05 | C06 | C07 | 0.2° | 0.0° |
| C05 | C10 | C09 | C08 | 0.2° | 0.0° |
| C10 | C05 | C06 | H9 | 179.8° | 180.0° |
| C05 | C10 | C09 | H11 | 179.8° | 179.7° |
| C06 | C05 | C10 | C09 | 0.1° | 0.0° |
| C05 | C06 | C07 | H9 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C05 | C06 | C07 | N11 | 179.5° | 179.9° |
| C06 | C05 | C10 | H6 | 179.9° | 179.7° |
| C10 | C09 | C08 | H11 | 180.0° | 179.7° |
| C10 | C09 | C08 | C07 | 0.2° | 0.0° |
| C10 | C09 | C08 | H10 | 179.7° | 179.9° |
| C06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C06 | C07 | C08 | N11 | 179.6° | 180.0° |
| C06 | C07 | N11 | C12 | 141.5° | 35.1° |
| C06 | C07 | C08 | H10 | 179.9° | 180.0° |
| C06 | C07 | N11 | H17 | 38.5° | 144.9° |
| C09 | C08 | C07 | H10 | 180.0° | 180.0° |
| C09 | C08 | C07 | N11 | 179.7° | 180.0° |
| C08 | C09 | C10 | H6 | 179.8° | 179.7° |
| BR1 | C22 | C21 | C24 | 179.6° | 179.9° |
| BR1 | C22 | C21 | C20 | 179.6° | 180.0° |
| BR1 | C22 | C24 | C25 | 179.6° | 180.0° |
| BR1 | C22 | C21 | H7 | 0.4° | 0.3° |
| BR1 | C22 | C24 | H8 | 0.3° | 0.0° |
| C08 | C07 | N11 | C12 | 38.9° | 144.9° |
| C08 | C07 | C06 | H9 | 179.8° | 180.0° |
| C07 | C08 | C09 | H11 | 179.7° | 179.7° |
| C08 | C07 | N11 | H17 | 141.1° | 35.1° |
| C07 | N11 | C12 | H17 | 180.0° | 180.0° |
| C07 | N11 | C12 | O13 | 0.4° | 4.7° |
| C07 | N11 | C12 | N14 | 179.8° | 175.4° |
| N11 | C07 | C06 | H9 | 0.6° | 0.0° |
| N11 | C07 | C08 | H10 | 0.3° | 0.0° |
| N11 | C12 | O13 | N14 | 179.7° | 179.9° |
| N11 | C12 | N14 | C15 | 179.7° | 180.0° |
| N11 | C12 | N14 | H3 | 0.3° | 0.0° |
| C22 | C21 | C20 | H7 | 180.0° | 179.7° |
| C21 | C22 | C24 | C25 | 0.0° | 0.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.0° |
| C21 | C22 | C24 | H8 | 179.9° | 180.0° |
| C22 | C21 | C20 | H14 | 180.0° | 179.7° |
| C24 | C22 | C21 | C20 | 0.0° | 0.0° |
| C22 | C24 | C25 | H8 | 180.0° | 180.0° |
| C22 | C24 | C25 | C19 | 0.0° | 0.0° |
| C22 | C24 | C25 | O26 | 180.0° | 180.0° |
| C24 | C22 | C21 | H7 | 180.0° | 179.7° |
| C21 | C20 | C19 | H14 | 180.0° | 179.8° |
| C21 | C20 | C19 | C25 | 0.0° | 0.0° |
| C21 | C20 | C19 | C18 | 179.5° | 180.0° |
| O13 | C12 | N14 | C15 | 0.6° | 0.1° |
| O13 | C12 | N14 | H3 | 179.5° | 180.0° |
| O13 | C12 | N11 | H17 | 179.6° | 175.4° |
| C12 | N14 | C15 | H3 | 180.0° | 180.0° |
| C12 | N14 | C15 | C16 | 76.4° | 180.0° |
| C12 | N14 | C15 | H1 | 163.4° | 60.0° |
| C12 | N14 | C15 | H2 | 43.8° | 59.9° |
| N14 | C12 | N11 | H17 | 0.1° | 4.6° |
| C24 | C25 | C19 | C20 | 0.0° | 0.0° |
| C24 | C25 | C19 | O26 | 180.0° | 179.9° |
| C24 | C25 | C19 | C18 | 179.5° | 180.0° |
| C24 | C25 | O26 | H20 | 180.0° | 90.0° |
| C20 | C19 | C25 | C18 | 179.5° | 180.0° |
| C20 | C19 | C25 | O26 | 180.0° | 180.0° |
| C20 | C19 | C18 | N17 | 79.8° | 100.0° |
| C20 | C19 | C18 | H4 | 40.0° | 20.0° |
| C20 | C19 | C18 | H5 | 160.3° | 140.0° |
| C19 | C20 | C21 | H7 | 180.0° | 179.7° |
| N14 | C15 | C16 | H1 | 120.2° | 120.0° |
| N14 | C15 | C16 | H2 | 120.2° | 120.0° |
| N14 | C15 | C16 | N17 | 101.6° | 180.0° |
| N14 | C15 | H1 | H2 | 119.3° | 120.0° |
| N14 | C15 | C16 | H12 | 18.6° | 60.0° |
| N14 | C15 | C16 | H13 | 138.3° | 60.0° |
| C25 | C19 | C18 | N17 | 99.7° | 80.0° |
| C25 | C19 | C18 | H4 | 140.4° | 160.0° |
| C25 | C19 | C18 | H5 | 20.1° | 40.0° |
| C19 | C25 | C24 | H8 | 179.9° | 179.9° |
| C25 | C19 | C20 | H14 | 180.0° | 179.7° |
| C19 | C25 | O26 | H20 | 0.0° | 90.1° |
| O26 | C25 | C19 | C18 | 0.5° | 0.0° |
| O26 | C25 | C24 | H8 | 0.1° | 0.0° |
| C19 | C18 | N17 | C16 | 82.8° | 180.0° |
| C19 | C18 | N17 | H4 | 119.8° | 120.0° |
| C19 | C18 | N17 | H5 | 119.8° | 120.0° |
| C19 | C18 | H4 | H5 | 120.5° | 120.0° |
| C18 | C19 | C20 | H14 | 0.5° | 0.3° |
| C19 | C18 | N17 | H18 | 157.1° | 56.1° |
| C15 | C16 | N17 | H12 | 120.1° | 120.0° |
| C15 | C16 | N17 | H13 | 120.1° | 119.9° |
| C15 | C16 | N17 | C18 | 162.3° | 180.0° |
| C16 | C15 | H1 | H2 | 119.3° | 120.0° |
| C16 | C15 | N14 | H3 | 103.6° | 0.0° |
| C15 | C16 | H12 | H13 | 119.6° | 119.9° |
| C15 | C16 | N17 | H18 | 77.6° | 56.0° |
| C16 | N17 | C18 | H18 | 120.1° | 124.0° |
| N17 | C16 | C15 | H1 | 138.2° | 60.0° |
| N17 | C16 | C15 | H2 | 18.6° | 60.0° |
| C16 | N17 | C18 | H4 | 157.4° | 60.1° |
| C16 | N17 | C18 | H5 | 37.0° | 60.0° |
| N17 | C16 | H12 | H13 | 119.6° | 120.0° |
| N17 | C18 | H4 | H5 | 120.5° | 120.0° |
| C18 | N17 | C16 | H12 | 42.2° | 60.0° |
| C18 | N17 | C16 | H13 | 77.6° | 60.1° |
| H1 | C15 | N14 | H3 | 16.6° | 120.0° |
| H1 | C15 | C16 | H12 | 101.7° | 180.0° |
| H1 | C15 | C16 | H13 | 18.0° | 60.0° |
| H2 | C15 | N14 | H3 | 136.2° | 120.0° |
| H2 | C15 | C16 | H12 | 138.8° | 60.0° |
| H2 | C15 | C16 | H13 | 101.5° | 180.0° |
| H4 | C18 | N17 | H18 | 37.3° | 63.9° |
| H5 | C18 | N17 | H18 | 83.1° | 176.0° |
| H6 | C10 | C09 | H11 | 0.2° | 0.0° |
| H7 | C21 | C20 | H14 | 0.0° | 0.0° |
| H10 | C08 | C09 | H11 | 0.3° | 0.3° |
| H12 | C16 | N17 | H18 | 162.3° | 176.0° |
| H13 | C16 | N17 | H18 | 42.5° | 63.9° |
