O55
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C23 | sing | 1.89Å | 1.94Å | |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | O21 | sing | 1.36Å | 1.40Å | |
| C20 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
| C26 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | N17 | sing | 1.47Å | 1.44Å | |
| C16 | N17 | sing | 1.47Å | 1.45Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| N14 | C15 | sing | 1.47Å | 1.50Å | |
| N14 | C12 | sing | 1.35Å | 1.50Å | |
| O13 | C12 | doub | 1.22Å | 1.19Å | |
| C12 | N11 | sing | 1.35Å | 1.45Å | |
| N11 | C08 | sing | 1.40Å | 1.45Å | |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | S02 | sing | 1.76Å | 1.79Å | |
| N01 | S02 | sing | 1.66Å | 1.69Å | |
| S02 | O03 | doub | 1.42Å | 1.62Å | |
| S02 | O04 | doub | 1.42Å | 1.60Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | 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 | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| N01 | H14 | sing | 0.97Å | 1.00Å | |
| N01 | H15 | sing | 0.97Å | 1.00Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å | |
| N14 | H17 | sing | 0.97Å | 1.00Å | |
| N17 | H18 | sing | 1.01Å | 1.00Å | |
| O21 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C23 | C22 | 118.2° | 120.0° |
| BR1 | C23 | C25 | 121.8° | 120.0° |
| C22 | C23 | C25 | 120.0° | 120.1° |
| C23 | C22 | C20 | 120.0° | 119.9° |
| C23 | C22 | H11 | 120.0° | 120.1° |
| C23 | C25 | C26 | 119.8° | 120.1° |
| C23 | C25 | H12 | 120.1° | 120.0° |
| C22 | C20 | O21 | 120.1° | 120.1° |
| C22 | C20 | C19 | 120.7° | 119.9° |
| C20 | C22 | H11 | 120.0° | 120.0° |
| C25 | C26 | C19 | 119.9° | 120.1° |
| C26 | C25 | H12 | 120.1° | 119.9° |
| C25 | C26 | H13 | 120.1° | 120.0° |
| O21 | C20 | C19 | 119.2° | 120.0° |
| C20 | O21 | H20 | 109.5° | 114.0° |
| C20 | C19 | C26 | 119.6° | 120.0° |
| C20 | C19 | C18 | 116.7° | 120.0° |
| C26 | C19 | C18 | 123.6° | 120.0° |
| C19 | C26 | H13 | 120.1° | 119.9° |
| C19 | C18 | N17 | 112.0° | 109.5° |
| C19 | C18 | H6 | 108.8° | 109.4° |
| C19 | C18 | H7 | 108.8° | 109.4° |
| C18 | N17 | C16 | 108.9° | 111.0° |
| N17 | C18 | H6 | 108.8° | 109.5° |
| N17 | C18 | H7 | 108.8° | 109.5° |
| C18 | N17 | H18 | 109.6° | 111.0° |
| N17 | C16 | C15 | 106.3° | 109.5° |
| N17 | C16 | H2 | 110.2° | 109.5° |
| N17 | C16 | H3 | 110.3° | 109.5° |
| C16 | N17 | H18 | 109.6° | 111.0° |
| C16 | C15 | N14 | 107.0° | 109.5° |
| C15 | C16 | H2 | 110.3° | 109.5° |
| C15 | C16 | H3 | 110.3° | 109.4° |
| C16 | C15 | H4 | 110.1° | 109.5° |
| C16 | C15 | H5 | 110.1° | 109.5° |
| C15 | N14 | C12 | 131.4° | 120.0° |
| N14 | C15 | H4 | 110.1° | 109.4° |
| N14 | C15 | H5 | 110.1° | 109.4° |
| C15 | N14 | H17 | 114.3° | 119.9° |
| N14 | C12 | O13 | 122.5° | 120.0° |
| N14 | C12 | N11 | 117.1° | 120.0° |
| C12 | N14 | H17 | 114.3° | 120.0° |
| O13 | C12 | N11 | 120.2° | 120.0° |
| C12 | N11 | C08 | 148.9° | 120.0° |
| C12 | N11 | H16 | 105.5° | 120.0° |
| N11 | C08 | C09 | 123.7° | 120.1° |
| N11 | C08 | C07 | 115.5° | 120.1° |
| C08 | N11 | H16 | 105.6° | 120.0° |
| C08 | C09 | C10 | 119.5° | 119.9° |
| C09 | C08 | C07 | 119.8° | 119.9° |
| C08 | C09 | H10 | 120.3° | 120.0° |
| C09 | C10 | C05 | 119.7° | 120.1° |
| C09 | C10 | H1 | 120.1° | 120.0° |
| C10 | C09 | H10 | 120.2° | 120.1° |
| C08 | C07 | C06 | 120.6° | 119.9° |
| C08 | C07 | H9 | 119.7° | 120.0° |
| C10 | C05 | C06 | 120.7° | 120.1° |
| C10 | C05 | S02 | 121.8° | 119.9° |
| C05 | C10 | H1 | 120.2° | 119.9° |
| C07 | C06 | C05 | 119.6° | 120.0° |
| C07 | C06 | H8 | 120.2° | 120.0° |
| C06 | C07 | H9 | 119.7° | 120.0° |
| C06 | C05 | S02 | 117.3° | 119.9° |
| C05 | C06 | H8 | 120.2° | 120.0° |
| C05 | S02 | N01 | 112.0° | 107.2° |
| C05 | S02 | O03 | 103.2° | 106.4° |
| C05 | S02 | O04 | 108.2° | 106.4° |
| N01 | S02 | O03 | 105.5° | 106.4° |
| N01 | S02 | O04 | 113.4° | 106.4° |
| S02 | N01 | H14 | 109.5° | 120.0° |
| S02 | N01 | H15 | 109.5° | 120.0° |
| O03 | S02 | O04 | 114.2° | 123.2° |
| H2 | C16 | H3 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.5° | 109.5° |
| H14 | N01 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C23 | C22 | C25 | 179.9° | 179.9° |
| BR1 | C23 | C22 | C20 | 179.9° | 180.0° |
| BR1 | C23 | C25 | C26 | 179.6° | 179.7° |
| BR1 | C23 | C22 | H11 | 0.2° | 0.2° |
| BR1 | C23 | C25 | H12 | 0.4° | 0.1° |
| C23 | C22 | C20 | H11 | 180.0° | 179.8° |
| C22 | C23 | C25 | C26 | 0.3° | 0.2° |
| C23 | C22 | C20 | O21 | 179.5° | 179.9° |
| C23 | C22 | C20 | C19 | 0.0° | 0.1° |
| C22 | C23 | C25 | H12 | 179.7° | 180.0° |
| C25 | C23 | C22 | C20 | 0.1° | 0.1° |
| C23 | C25 | C26 | H12 | 180.0° | 179.8° |
| C23 | C25 | C26 | C19 | 0.4° | 0.4° |
| C25 | C23 | C22 | H11 | 179.9° | 180.0° |
| C23 | C25 | C26 | H13 | 179.6° | 180.0° |
| C22 | C20 | O21 | C19 | 179.5° | 179.9° |
| C22 | C20 | C19 | C26 | 0.1° | 0.1° |
| C22 | C20 | C19 | C18 | 179.8° | 179.9° |
| C22 | C20 | O21 | H20 | 180.0° | 90.0° |
| C25 | C26 | C19 | C20 | 0.3° | 0.4° |
| C25 | C26 | C19 | H13 | 180.0° | 179.6° |
| C25 | C26 | C19 | C18 | 179.6° | 179.8° |
| O21 | C20 | C19 | C26 | 179.3° | 179.8° |
| O21 | C20 | C19 | C18 | 0.7° | 0.0° |
| O21 | C20 | C22 | H11 | 0.5° | 0.1° |
| C20 | C19 | C26 | C18 | 179.9° | 179.8° |
| C20 | C19 | C18 | N17 | 134.1° | 80.0° |
| C20 | C19 | C18 | H6 | 13.8° | 160.0° |
| C20 | C19 | C18 | H7 | 105.5° | 40.0° |
| C19 | C20 | C22 | H11 | 180.0° | 180.0° |
| C20 | C19 | C26 | H13 | 179.7° | 180.0° |
| C19 | C20 | O21 | H20 | 0.6° | 89.9° |
| C26 | C19 | C18 | N17 | 45.9° | 100.2° |
| C26 | C19 | C18 | H6 | 166.3° | 19.8° |
| C26 | C19 | C18 | H7 | 74.4° | 139.8° |
| C19 | C26 | C25 | H12 | 179.6° | 179.7° |
| C19 | C18 | N17 | H6 | 120.4° | 120.0° |
| C19 | C18 | N17 | H7 | 120.4° | 120.0° |
| C19 | C18 | N17 | C16 | 93.1° | 180.0° |
| C19 | C18 | H6 | H7 | 118.9° | 119.9° |
| C18 | C19 | C26 | H13 | 0.4° | 0.2° |
| C19 | C18 | N17 | H18 | 26.8° | 56.1° |
| C18 | N17 | C16 | H18 | 119.9° | 123.9° |
| C18 | N17 | C16 | C15 | 122.1° | 180.0° |
| C18 | N17 | C16 | H2 | 2.6° | 60.0° |
| C18 | N17 | C16 | H3 | 118.4° | 60.1° |
| N17 | C18 | H6 | H7 | 118.8° | 120.1° |
| N17 | C16 | C15 | H2 | 119.5° | 120.1° |
| N17 | C16 | C15 | H3 | 119.5° | 120.0° |
| N17 | C16 | C15 | N14 | 68.9° | 180.0° |
| N17 | C16 | H2 | H3 | 121.5° | 120.0° |
| N17 | C16 | C15 | H4 | 171.5° | 60.0° |
| N17 | C16 | C15 | H5 | 50.7° | 60.0° |
| C16 | N17 | C18 | H6 | 146.6° | 60.0° |
| C16 | N17 | C18 | H7 | 27.3° | 60.0° |
| C16 | C15 | N14 | H4 | 119.6° | 120.0° |
| C16 | C15 | N14 | H5 | 119.6° | 120.0° |
| C16 | C15 | N14 | C12 | 166.7° | 180.0° |
| C15 | C16 | H2 | H3 | 121.5° | 119.9° |
| C16 | C15 | H4 | H5 | 121.2° | 120.1° |
| C16 | C15 | N14 | H17 | 13.3° | 0.0° |
| C15 | C16 | N17 | H18 | 118.0° | 56.1° |
| C15 | N14 | C12 | H17 | 180.0° | 180.0° |
| C15 | N14 | C12 | O13 | 179.5° | 0.0° |
| C15 | N14 | C12 | N11 | 4.1° | 180.0° |
| N14 | C15 | C16 | H2 | 50.6° | 59.9° |
| N14 | C15 | C16 | H3 | 171.6° | 60.0° |
| N14 | C15 | H4 | H5 | 121.1° | 120.0° |
| N14 | C12 | O13 | N11 | 175.3° | 180.0° |
| N14 | C12 | N11 | C08 | 169.2° | 175.4° |
| C12 | N14 | C15 | H4 | 47.1° | 60.0° |
| C12 | N14 | C15 | H5 | 73.7° | 60.0° |
| N14 | C12 | N11 | H16 | 10.8° | 4.6° |
| O13 | C12 | N11 | C08 | 15.3° | 4.6° |
| O13 | C12 | N11 | H16 | 164.7° | 175.3° |
| O13 | C12 | N14 | H17 | 0.5° | 180.0° |
| C12 | N11 | C08 | H16 | 180.0° | 180.0° |
| C12 | N11 | C08 | C09 | 120.9° | 144.7° |
| C12 | N11 | C08 | C07 | 70.5° | 35.1° |
| N11 | C12 | N14 | H17 | 175.9° | 0.0° |
| N11 | C08 | C09 | C07 | 168.1° | 179.8° |
| N11 | C08 | C09 | C10 | 172.2° | 179.7° |
| N11 | C08 | C07 | C06 | 173.7° | 180.0° |
| N11 | C08 | C07 | H9 | 6.3° | 0.0° |
| N11 | C08 | C09 | H10 | 7.8° | 0.2° |
| C08 | C09 | C10 | H10 | 180.0° | 179.5° |
| C08 | C09 | C10 | C05 | 1.1° | 0.5° |
| C09 | C08 | C07 | C06 | 4.6° | 0.3° |
| C08 | C09 | C10 | H1 | 179.0° | 179.7° |
| C09 | C08 | C07 | H9 | 175.4° | 179.7° |
| C09 | C08 | N11 | H16 | 59.1° | 35.4° |
| C10 | C09 | C08 | C07 | 4.1° | 0.5° |
| C09 | C10 | C05 | H1 | 180.0° | 179.8° |
| C09 | C10 | C05 | C06 | 1.6° | 0.2° |
| C09 | C10 | C05 | S02 | 176.6° | 179.8° |
| C08 | C07 | C06 | H9 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 2.0° | 0.0° |
| C08 | C07 | C06 | H8 | 178.0° | 180.0° |
| C07 | C08 | C09 | H10 | 175.9° | 180.0° |
| C07 | C08 | N11 | H16 | 109.5° | 144.9° |
| C10 | C05 | C06 | C07 | 1.1° | 0.0° |
| C10 | C05 | C06 | S02 | 175.2° | 180.0° |
| C10 | C05 | S02 | N01 | 36.7° | 90.0° |
| C10 | C05 | S02 | O03 | 76.3° | 156.5° |
| C10 | C05 | S02 | O04 | 162.3° | 23.6° |
| C10 | C05 | C06 | H8 | 178.9° | 180.0° |
| C05 | C10 | C09 | H10 | 179.0° | 180.0° |
| C07 | C06 | C05 | H8 | 180.0° | 180.0° |
| C07 | C06 | C05 | S02 | 176.3° | 180.0° |
| C06 | C05 | S02 | N01 | 148.2° | 90.0° |
| C06 | C05 | S02 | O03 | 98.9° | 23.5° |
| C06 | C05 | S02 | O04 | 22.5° | 156.4° |
| C06 | C05 | C10 | H1 | 178.4° | 180.0° |
| C05 | C06 | C07 | H9 | 178.0° | 180.0° |
| C05 | S02 | N01 | O03 | 111.5° | 113.5° |
| C05 | S02 | N01 | O04 | 122.8° | 113.5° |
| C05 | S02 | O03 | O04 | 117.2° | 122.9° |
| S02 | C05 | C10 | H1 | 3.4° | 0.0° |
| S02 | C05 | C06 | H8 | 3.7° | 0.0° |
| C05 | S02 | N01 | H14 | 180.0° | 150.0° |
| C05 | S02 | N01 | H15 | 60.0° | 30.0° |
| N01 | S02 | O03 | O04 | 125.2° | 123.0° |
| S02 | N01 | H14 | H15 | 120.0° | 179.9° |
| O03 | S02 | N01 | H14 | 68.5° | 36.5° |
| O03 | S02 | N01 | H15 | 171.5° | 143.5° |
| O04 | S02 | N01 | H14 | 57.2° | 96.5° |
| O04 | S02 | N01 | H15 | 62.8° | 83.6° |
| H1 | C10 | C09 | H10 | 1.0° | 0.2° |
| H2 | C16 | C15 | H4 | 69.0° | 60.0° |
| H2 | C16 | C15 | H5 | 170.2° | 179.9° |
| H2 | C16 | N17 | H18 | 122.5° | 63.9° |
| H3 | C16 | C15 | H4 | 52.0° | 180.0° |
| H3 | C16 | C15 | H5 | 68.8° | 60.0° |
| H3 | C16 | N17 | H18 | 1.5° | 176.0° |
| H4 | C15 | N14 | H17 | 132.9° | 120.0° |
| H5 | C15 | N14 | H17 | 106.3° | 120.0° |
| H6 | C18 | N17 | H18 | 93.5° | 176.0° |
| H7 | C18 | N17 | H18 | 147.2° | 63.9° |
| H8 | C06 | C07 | H9 | 2.0° | 0.0° |
| H12 | C25 | C26 | H13 | 0.4° | 0.2° |
