A1EEQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.38Å | Aromatic |
| O10 | C09 | doub | 1.21Å | 1.26Å | |
| CL27 | C26 | sing | 1.74Å | 1.77Å | |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| C25 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| CL24 | C23 | sing | 1.74Å | 1.77Å | |
| C26 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.48Å | 1.53Å | |
| C08 | C12 | doub | 1.40Å | 1.37Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | O11 | sing | 1.35Å | 1.25Å | |
| C20 | N19 | sing | 1.40Å | 1.45Å | |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| O28 | S02 | doub | 1.42Å | 1.47Å | |
| C04 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | N03 | sing | 1.40Å | 1.45Å | |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| N19 | C18 | sing | 1.39Å | 1.46Å | |
| N17 | C18 | doub | 1.32Å | 1.31Å | Aromatic |
| N17 | C16 | sing | 1.32Å | 1.32Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | S02 | sing | 1.76Å | 1.81Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| S02 | N03 | sing | 1.66Å | 1.70Å | |
| S02 | O01 | doub | 1.42Å | 1.48Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| N03 | H11 | sing | 0.97Å | 1.00Å | |
| N19 | H12 | sing | 0.97Å | 1.00Å | |
| O11 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | C05 | 120.9° | 120.2° |
| C06 | C07 | C08 | 119.0° | 120.1° |
| C07 | C06 | H5 | 119.6° | 119.9° |
| C06 | C07 | H6 | 120.5° | 119.9° |
| C06 | C05 | C04 | 119.4° | 120.2° |
| C06 | C05 | H4 | 120.3° | 119.9° |
| C05 | C06 | H5 | 119.5° | 119.9° |
| C07 | C08 | C09 | 120.8° | 120.2° |
| C07 | C08 | C12 | 120.0° | 119.7° |
| C08 | C07 | H6 | 120.5° | 120.0° |
| O10 | C09 | C08 | 120.6° | 120.0° |
| O10 | C09 | O11 | 119.7° | 120.0° |
| CL27 | C26 | C25 | 119.0° | 120.1° |
| CL27 | C26 | C20 | 119.8° | 120.0° |
| C05 | C04 | C12 | 119.3° | 120.0° |
| C05 | C04 | N03 | 124.2° | 120.0° |
| C04 | C05 | H4 | 120.3° | 119.9° |
| C26 | C25 | C23 | 119.2° | 120.1° |
| C25 | C26 | C20 | 121.1° | 119.9° |
| C26 | C25 | H10 | 120.4° | 120.0° |
| C25 | C23 | CL24 | 117.6° | 119.9° |
| C25 | C23 | C22 | 121.3° | 120.1° |
| C23 | C25 | H10 | 120.4° | 120.0° |
| CL24 | C23 | C22 | 121.2° | 119.9° |
| C26 | C20 | N19 | 117.7° | 120.1° |
| C26 | C20 | C21 | 119.3° | 119.8° |
| C09 | C08 | C12 | 119.1° | 120.1° |
| C08 | C09 | O11 | 119.7° | 120.0° |
| C08 | C12 | C04 | 121.3° | 119.8° |
| C08 | C12 | H7 | 119.3° | 120.1° |
| C23 | C22 | C21 | 119.0° | 120.1° |
| C23 | C22 | H3 | 120.5° | 120.0° |
| C09 | O11 | H13 | 109.5° | 117.0° |
| N19 | C20 | C21 | 123.0° | 120.1° |
| C20 | N19 | C18 | 125.2° | 120.0° |
| C20 | N19 | H12 | 117.4° | 120.0° |
| C20 | C21 | C22 | 120.1° | 119.9° |
| C20 | C21 | H2 | 120.0° | 120.0° |
| O28 | S02 | C13 | 110.9° | 106.4° |
| O28 | S02 | N03 | 110.8° | 106.4° |
| O28 | S02 | O01 | 103.9° | 123.1° |
| C12 | C04 | N03 | 116.4° | 120.0° |
| C04 | C12 | H7 | 119.4° | 120.1° |
| C04 | N03 | S02 | 122.6° | 120.0° |
| C04 | N03 | H11 | 106.1° | 120.0° |
| C22 | C21 | H2 | 120.0° | 120.0° |
| C21 | C22 | H3 | 120.5° | 119.9° |
| N19 | C18 | N17 | 121.0° | 119.7° |
| N19 | C18 | C13 | 119.4° | 119.7° |
| C18 | N19 | H12 | 117.4° | 120.0° |
| C18 | N17 | C16 | 122.5° | 121.6° |
| N17 | C18 | C13 | 119.6° | 120.5° |
| N17 | C16 | C15 | 120.4° | 120.8° |
| N17 | C16 | H9 | 119.8° | 119.6° |
| C18 | C13 | S02 | 119.6° | 120.4° |
| C18 | C13 | C14 | 120.5° | 119.1° |
| C16 | C15 | C14 | 119.4° | 119.4° |
| C16 | C15 | H1 | 120.3° | 120.3° |
| C15 | C16 | H9 | 119.8° | 119.6° |
| S02 | C13 | C14 | 119.9° | 120.5° |
| C13 | S02 | N03 | 109.4° | 107.2° |
| C13 | S02 | O01 | 107.3° | 106.4° |
| C13 | C14 | C15 | 117.6° | 118.5° |
| C13 | C14 | H8 | 121.2° | 120.7° |
| C14 | C15 | H1 | 120.3° | 120.3° |
| C15 | C14 | H8 | 121.2° | 120.8° |
| N03 | S02 | O01 | 114.4° | 106.4° |
| S02 | N03 | H11 | 106.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | C05 | H5 | 180.0° | 179.9° |
| C06 | C07 | C08 | H6 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 1.1° | 0.1° |
| C06 | C07 | C08 | C09 | 179.5° | 179.9° |
| C06 | C07 | C08 | C12 | 0.4° | 0.0° |
| C07 | C06 | C05 | H4 | 178.9° | 180.0° |
| C05 | C06 | C07 | C08 | 0.6° | 0.0° |
| C06 | C05 | C04 | H4 | 180.0° | 180.0° |
| C06 | C05 | C04 | C12 | 1.3° | 0.0° |
| C06 | C05 | C04 | N03 | 179.7° | 179.7° |
| C05 | C06 | C07 | H6 | 179.3° | 179.9° |
| C07 | C08 | C09 | O10 | 3.4° | 180.0° |
| C07 | C08 | C09 | C12 | 179.1° | 179.9° |
| C07 | C08 | C09 | O11 | 175.8° | 0.0° |
| C07 | C08 | C12 | C04 | 0.7° | 0.1° |
| C08 | C07 | C06 | H5 | 179.3° | 180.0° |
| C07 | C08 | C12 | H7 | 179.4° | 179.7° |
| O10 | C09 | C08 | O11 | 179.2° | 180.0° |
| O10 | C09 | C08 | C12 | 177.4° | 0.1° |
| O10 | C09 | O11 | H13 | 0.0° | 0.0° |
| CL27 | C26 | C25 | C20 | 178.7° | 179.9° |
| CL27 | C26 | C25 | C23 | 179.2° | 180.0° |
| CL27 | C26 | C20 | N19 | 1.5° | 0.0° |
| CL27 | C26 | C20 | C21 | 180.0° | 179.7° |
| CL27 | C26 | C25 | H10 | 0.8° | 0.1° |
| C05 | C04 | C12 | C08 | 1.1° | 0.0° |
| C05 | C04 | C12 | N03 | 179.1° | 179.7° |
| C05 | C04 | N03 | S02 | 6.9° | 46.6° |
| C04 | C05 | C06 | H5 | 178.9° | 180.0° |
| C05 | C04 | C12 | H7 | 178.9° | 179.7° |
| C05 | C04 | N03 | H11 | 128.6° | 133.5° |
| C26 | C25 | C23 | H10 | 180.0° | 179.9° |
| C26 | C25 | C23 | CL24 | 179.8° | 179.9° |
| C26 | C25 | C23 | C22 | 0.7° | 0.3° |
| C25 | C26 | C20 | N19 | 179.8° | 180.0° |
| C25 | C26 | C20 | C21 | 1.2° | 0.2° |
| C25 | C23 | CL24 | C22 | 179.4° | 179.7° |
| C23 | C25 | C26 | C20 | 0.4° | 0.1° |
| C25 | C23 | C22 | C21 | 1.1° | 0.3° |
| C25 | C23 | C22 | H3 | 179.0° | 179.7° |
| CL24 | C23 | C22 | C21 | 179.5° | 180.0° |
| CL24 | C23 | C22 | H3 | 0.5° | 0.0° |
| CL24 | C23 | C25 | H10 | 0.2° | 0.0° |
| C26 | C20 | N19 | C21 | 178.5° | 179.7° |
| C26 | C20 | C21 | C22 | 0.9° | 0.3° |
| C26 | C20 | N19 | C18 | 156.5° | 150.1° |
| C26 | C20 | C21 | H2 | 179.1° | 179.8° |
| C20 | C26 | C25 | H10 | 179.6° | 180.0° |
| C26 | C20 | N19 | H12 | 23.6° | 29.9° |
| C09 | C08 | C12 | C04 | 179.8° | 180.0° |
| C09 | C08 | C07 | H6 | 0.5° | 0.1° |
| C09 | C08 | C12 | H7 | 0.2° | 0.2° |
| C08 | C09 | O11 | H13 | 179.2° | 180.0° |
| C12 | C08 | C09 | O11 | 3.3° | 180.0° |
| C08 | C12 | C04 | H7 | 180.0° | 179.8° |
| C08 | C12 | C04 | N03 | 179.8° | 179.8° |
| C12 | C08 | C07 | H6 | 179.6° | 180.0° |
| C23 | C22 | C21 | C20 | 0.2° | 0.0° |
| C23 | C22 | C21 | H3 | 180.0° | 180.0° |
| C23 | C22 | C21 | H2 | 179.8° | 179.9° |
| C22 | C23 | C25 | H10 | 179.3° | 179.7° |
| N19 | C20 | C21 | C22 | 179.4° | 180.0° |
| C20 | N19 | C18 | H12 | 180.0° | 180.0° |
| C20 | N19 | C18 | N17 | 7.9° | 4.8° |
| C20 | N19 | C18 | C13 | 173.3° | 175.1° |
| N19 | C20 | C21 | H2 | 0.6° | 0.1° |
| C20 | C21 | C22 | H2 | 180.0° | 180.0° |
| C21 | C20 | N19 | C18 | 25.1° | 30.2° |
| C20 | C21 | C22 | H3 | 179.8° | 180.0° |
| C21 | C20 | N19 | H12 | 154.9° | 149.8° |
| O28 | S02 | N03 | C04 | 35.6° | 178.4° |
| O28 | S02 | C13 | C18 | 44.5° | 47.4° |
| O28 | S02 | C13 | N03 | 122.5° | 113.5° |
| O28 | S02 | C13 | O01 | 112.9° | 132.9° |
| O28 | S02 | C13 | C14 | 136.8° | 132.8° |
| O28 | S02 | N03 | O01 | 117.1° | 132.9° |
| O28 | S02 | N03 | H11 | 86.2° | 1.6° |
| C12 | C04 | N03 | S02 | 172.1° | 133.2° |
| C12 | C04 | C05 | H4 | 178.7° | 180.0° |
| C12 | C04 | N03 | H11 | 50.4° | 46.8° |
| C04 | N03 | S02 | C13 | 86.9° | 64.9° |
| C04 | N03 | S02 | H11 | 121.8° | 180.0° |
| C04 | N03 | S02 | O01 | 152.7° | 48.7° |
| N03 | C04 | C05 | H4 | 0.3° | 0.3° |
| N03 | C04 | C12 | H7 | 0.1° | 0.0° |
| N19 | C18 | N17 | C13 | 178.8° | 180.0° |
| N19 | C18 | N17 | C16 | 179.7° | 180.0° |
| N19 | C18 | C13 | S02 | 1.0° | 0.0° |
| N19 | C18 | C13 | C14 | 179.7° | 179.7° |
| C18 | N17 | C16 | C15 | 0.9° | 0.3° |
| N17 | C18 | C13 | S02 | 179.9° | 180.0° |
| N17 | C18 | C13 | C14 | 1.4° | 0.2° |
| C18 | N17 | C16 | H9 | 179.2° | 179.9° |
| N17 | C18 | N19 | H12 | 172.1° | 175.2° |
| C16 | N17 | C18 | C13 | 1.5° | 0.0° |
| N17 | C16 | C15 | H9 | 180.0° | 179.8° |
| N17 | C16 | C15 | C14 | 0.1° | 0.3° |
| N17 | C16 | C15 | H1 | 179.9° | 179.7° |
| C18 | C13 | S02 | C14 | 178.7° | 179.7° |
| C18 | C13 | C14 | C15 | 0.7° | 0.3° |
| C18 | C13 | S02 | N03 | 167.0° | 66.1° |
| C18 | C13 | S02 | O01 | 68.4° | 179.6° |
| C18 | C13 | C14 | H8 | 179.3° | 179.7° |
| C13 | C18 | N19 | H12 | 6.7° | 4.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H1 | 180.0° | 180.0° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| S02 | C13 | C14 | C15 | 179.4° | 180.0° |
| C13 | S02 | N03 | O01 | 120.4° | 113.6° |
| S02 | C13 | C14 | H8 | 0.6° | 0.0° |
| C13 | S02 | N03 | H11 | 151.3° | 115.2° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C14 | C13 | S02 | N03 | 14.3° | 113.6° |
| C14 | C13 | S02 | O01 | 110.3° | 0.1° |
| C13 | C14 | C15 | H1 | 179.9° | 180.0° |
| C14 | C15 | C16 | H9 | 179.9° | 180.0° |
| O01 | S02 | N03 | H11 | 30.9° | 131.3° |
| H1 | C15 | C14 | H8 | 0.1° | 0.0° |
| H1 | C15 | C16 | H9 | 0.1° | 0.0° |
| H2 | C21 | C22 | H3 | 0.2° | 0.0° |
| H4 | C05 | C06 | H5 | 1.1° | 0.0° |
| H5 | C06 | C07 | H6 | 0.7° | 0.0° |






