A1CDJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C23 | sing | 1.48Å | 1.52Å | |
| O16 | C15 | doub | 1.22Å | 1.20Å | |
| C24 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.48Å | 1.52Å | |
| C15 | N14 | sing | 1.35Å | 1.44Å | |
| C17 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| N13 | N14 | sing | 1.40Å | 1.40Å | |
| N13 | S10 | sing | 1.66Å | 1.71Å | |
| O11 | S10 | doub | 1.42Å | 1.46Å | |
| C22 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| S10 | O12 | doub | 1.42Å | 1.45Å | |
| S10 | C06 | sing | 1.76Å | 1.82Å | |
| C18 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | F19 | sing | 1.35Å | 1.37Å | |
| C20 | C21 | sing | 1.51Å | 1.54Å | |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.53Å | |
| C04 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | O02 | sing | 1.43Å | 1.41Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C21 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.08Å | 1.08Å | |
| C07 | H14 | sing | 1.08Å | 1.08Å | |
| C08 | H15 | sing | 1.08Å | 1.08Å | |
| C09 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å | |
| N13 | H20 | sing | 0.97Å | 1.00Å | |
| N14 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C27 | C26 | 120.1° | 120.1° |
| C27 | C28 | C29 | 120.5° | 120.3° |
| C27 | C28 | H7 | 119.8° | 119.9° |
| C28 | C27 | H17 | 120.0° | 119.9° |
| C27 | C26 | C25 | 119.4° | 119.9° |
| C27 | C26 | H6 | 120.3° | 120.0° |
| C26 | C27 | H17 | 119.9° | 120.0° |
| C28 | C29 | C30 | 119.2° | 120.1° |
| C29 | C28 | H7 | 119.8° | 119.9° |
| C28 | C29 | H18 | 120.4° | 120.0° |
| C26 | C25 | C30 | 120.9° | 119.7° |
| C26 | C25 | C23 | 120.2° | 120.1° |
| C25 | C26 | H6 | 120.3° | 120.0° |
| C29 | C30 | C25 | 120.0° | 119.9° |
| C30 | C29 | H18 | 120.4° | 119.9° |
| C29 | C30 | H19 | 120.0° | 120.0° |
| C30 | C25 | C23 | 118.9° | 120.1° |
| C25 | C30 | H19 | 120.0° | 120.1° |
| C25 | C23 | C24 | 120.5° | 120.0° |
| C25 | C23 | C22 | 118.2° | 120.0° |
| O16 | C15 | C17 | 123.8° | 120.0° |
| O16 | C15 | N14 | 121.9° | 120.0° |
| C23 | C24 | C17 | 119.4° | 119.8° |
| C24 | C23 | C22 | 121.2° | 120.0° |
| C23 | C24 | H5 | 120.3° | 120.1° |
| C24 | C17 | C15 | 118.1° | 120.1° |
| C24 | C17 | C18 | 120.2° | 119.8° |
| C17 | C24 | H5 | 120.3° | 120.1° |
| C23 | C22 | C20 | 119.6° | 120.2° |
| C23 | C22 | H4 | 120.2° | 119.9° |
| C17 | C15 | N14 | 114.3° | 120.0° |
| C15 | C17 | C18 | 121.6° | 120.1° |
| C15 | N14 | N13 | 122.0° | 120.0° |
| C15 | N14 | H21 | 119.0° | 120.0° |
| C17 | C18 | C20 | 119.7° | 120.0° |
| C17 | C18 | F19 | 122.3° | 120.0° |
| N14 | N13 | S10 | 117.4° | 120.0° |
| N14 | N13 | H20 | 107.5° | 120.0° |
| N13 | N14 | H21 | 119.0° | 120.0° |
| N13 | S10 | O11 | 108.7° | 106.4° |
| N13 | S10 | O12 | 115.1° | 106.4° |
| N13 | S10 | C06 | 112.4° | 107.2° |
| S10 | N13 | H20 | 107.5° | 120.0° |
| O11 | S10 | O12 | 101.7° | 123.2° |
| O11 | S10 | C06 | 112.2° | 106.4° |
| C22 | C20 | C18 | 119.8° | 120.2° |
| C22 | C20 | C21 | 119.3° | 119.9° |
| C20 | C22 | H4 | 120.2° | 119.9° |
| O12 | S10 | C06 | 106.3° | 106.4° |
| S10 | C06 | C05 | 119.3° | 120.0° |
| S10 | C06 | C07 | 119.5° | 120.0° |
| C20 | C18 | F19 | 118.0° | 120.0° |
| C18 | C20 | C21 | 120.9° | 119.9° |
| C20 | C21 | H1 | 109.5° | 109.5° |
| C20 | C21 | H2 | 109.5° | 109.4° |
| C20 | C21 | H3 | 109.4° | 109.5° |
| C05 | C06 | C07 | 121.1° | 120.0° |
| C06 | C05 | C04 | 119.9° | 120.0° |
| C06 | C05 | H13 | 120.0° | 120.0° |
| C06 | C07 | C08 | 118.5° | 120.0° |
| C06 | C07 | H14 | 120.7° | 120.1° |
| C05 | C04 | C03 | 119.9° | 120.0° |
| C05 | C04 | C09 | 119.5° | 120.0° |
| C04 | C05 | H13 | 120.1° | 120.0° |
| C07 | C08 | C09 | 120.9° | 120.0° |
| C08 | C07 | H14 | 120.7° | 120.0° |
| C07 | C08 | H15 | 119.6° | 120.0° |
| C03 | C04 | C09 | 120.6° | 120.0° |
| C04 | C03 | O02 | 109.4° | 109.4° |
| C04 | C03 | H11 | 109.5° | 109.5° |
| C04 | C03 | H12 | 109.5° | 109.5° |
| C04 | C09 | C08 | 120.0° | 120.0° |
| C04 | C09 | H16 | 120.0° | 120.0° |
| C09 | C08 | H15 | 119.6° | 120.0° |
| C08 | C09 | H16 | 120.0° | 120.0° |
| C03 | O02 | C01 | 114.7° | 114.0° |
| O02 | C03 | H11 | 109.5° | 109.4° |
| O02 | C03 | H12 | 109.5° | 109.5° |
| O02 | C01 | H8 | 109.5° | 109.5° |
| O02 | C01 | H9 | 109.4° | 109.4° |
| O02 | C01 | H10 | 109.4° | 109.5° |
| H1 | C21 | H2 | 109.5° | 109.5° |
| H1 | C21 | H3 | 109.5° | 109.5° |
| H2 | C21 | H3 | 109.5° | 109.4° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.4° |
| H11 | C03 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C27 | C26 | H17 | 180.0° | 179.9° |
| C27 | C28 | C29 | H7 | 180.0° | 179.2° |
| C28 | C27 | C26 | C25 | 0.2° | 0.1° |
| C27 | C28 | C29 | C30 | 0.3° | 0.8° |
| C28 | C27 | C26 | H6 | 179.8° | 179.7° |
| C27 | C28 | C29 | H18 | 179.7° | 179.2° |
| C26 | C27 | C28 | C29 | 0.1° | 0.6° |
| C27 | C26 | C25 | H6 | 180.0° | 179.7° |
| C27 | C26 | C25 | C30 | 0.4° | 0.2° |
| C27 | C26 | C25 | C23 | 179.9° | 179.8° |
| C26 | C27 | C28 | H7 | 179.8° | 179.8° |
| C28 | C29 | C30 | H18 | 180.0° | 180.0° |
| C28 | C29 | C30 | C25 | 0.1° | 0.5° |
| C29 | C28 | C27 | H17 | 179.8° | 179.5° |
| C28 | C29 | C30 | H19 | 179.9° | 179.5° |
| C26 | C25 | C30 | C29 | 0.3° | 0.0° |
| C26 | C25 | C30 | C23 | 179.7° | 180.0° |
| C26 | C25 | C23 | C24 | 34.8° | 0.0° |
| C26 | C25 | C23 | C22 | 144.8° | 180.0° |
| C25 | C26 | C27 | H17 | 179.8° | 180.0° |
| C26 | C25 | C30 | H19 | 179.8° | 180.0° |
| C29 | C30 | C25 | H19 | 180.0° | 179.9° |
| C29 | C30 | C25 | C23 | 179.9° | 180.0° |
| C30 | C29 | C28 | H7 | 179.7° | 180.0° |
| C30 | C25 | C23 | C24 | 144.9° | 179.9° |
| C30 | C25 | C23 | C22 | 35.5° | 0.0° |
| C30 | C25 | C26 | H6 | 179.6° | 179.9° |
| C25 | C30 | C29 | H18 | 179.9° | 179.5° |
| C25 | C23 | C24 | C22 | 179.6° | 179.9° |
| C25 | C23 | C24 | C17 | 179.6° | 180.0° |
| C25 | C23 | C22 | C20 | 179.5° | 179.7° |
| C25 | C23 | C22 | H4 | 0.5° | 0.3° |
| C25 | C23 | C24 | H5 | 0.3° | 0.0° |
| C23 | C25 | C26 | H6 | 0.1° | 0.0° |
| C23 | C25 | C30 | H19 | 0.1° | 0.1° |
| O16 | C15 | C17 | C24 | 45.3° | 180.0° |
| O16 | C15 | C17 | N14 | 177.5° | 179.7° |
| O16 | C15 | C17 | C18 | 136.2° | 0.3° |
| O16 | C15 | N14 | N13 | 2.5° | 0.2° |
| O16 | C15 | N14 | H21 | 177.5° | 179.7° |
| C23 | C24 | C17 | H5 | 180.0° | 180.0° |
| C23 | C24 | C17 | C15 | 178.5° | 179.9° |
| C23 | C24 | C17 | C18 | 0.1° | 0.2° |
| C24 | C23 | C22 | C20 | 0.9° | 0.3° |
| C24 | C23 | C22 | H4 | 179.1° | 179.7° |
| C17 | C24 | C23 | C22 | 0.8° | 0.1° |
| C24 | C17 | C15 | C18 | 178.6° | 179.7° |
| C24 | C17 | C15 | N14 | 132.3° | 0.3° |
| C24 | C17 | C18 | C20 | 0.5° | 0.2° |
| C24 | C17 | C18 | F19 | 179.9° | 179.7° |
| C23 | C22 | C20 | H4 | 180.0° | 180.0° |
| C23 | C22 | C20 | C18 | 0.4° | 0.3° |
| C23 | C22 | C20 | C21 | 179.8° | 180.0° |
| C22 | C23 | C24 | H5 | 179.3° | 180.0° |
| C17 | C15 | N14 | N13 | 180.0° | 180.0° |
| C15 | C17 | C18 | C20 | 179.0° | 179.9° |
| C15 | C17 | C18 | F19 | 1.4° | 0.0° |
| C15 | C17 | C24 | H5 | 1.4° | 0.0° |
| C17 | C15 | N14 | H21 | 0.0° | 0.0° |
| N14 | C15 | C17 | C18 | 46.3° | 180.0° |
| C15 | N14 | N13 | H21 | 180.0° | 179.9° |
| C15 | N14 | N13 | S10 | 100.3° | 125.0° |
| C15 | N14 | N13 | H20 | 138.5° | 55.0° |
| C17 | C18 | C20 | C22 | 0.3° | 0.1° |
| C17 | C18 | C20 | F19 | 179.6° | 179.9° |
| C17 | C18 | C20 | C21 | 179.5° | 179.7° |
| C18 | C17 | C24 | H5 | 180.0° | 179.7° |
| N14 | N13 | S10 | H20 | 121.1° | 180.0° |
| N14 | N13 | S10 | O11 | 162.7° | 53.5° |
| N14 | N13 | S10 | O12 | 49.4° | 173.5° |
| N14 | N13 | S10 | C06 | 72.5° | 60.0° |
| N13 | S10 | O11 | O12 | 121.8° | 123.0° |
| N13 | S10 | O11 | C06 | 125.0° | 114.1° |
| N13 | S10 | O12 | C06 | 125.1° | 114.1° |
| N13 | S10 | C06 | C05 | 118.3° | 90.0° |
| N13 | S10 | C06 | C07 | 63.1° | 90.0° |
| S10 | N13 | N14 | H21 | 79.7° | 55.0° |
| O11 | S10 | O12 | C06 | 117.6° | 123.0° |
| O11 | S10 | C06 | C05 | 4.6° | 156.4° |
| O11 | S10 | C06 | C07 | 174.0° | 23.5° |
| O11 | S10 | N13 | H20 | 76.2° | 126.5° |
| C22 | C20 | C18 | C21 | 179.8° | 179.7° |
| C22 | C20 | C18 | F19 | 179.9° | 180.0° |
| C22 | C20 | C21 | H1 | 90.1° | 90.0° |
| C22 | C20 | C21 | H2 | 149.9° | 150.0° |
| C22 | C20 | C21 | H3 | 29.9° | 30.0° |
| O12 | S10 | C06 | C05 | 115.0° | 23.5° |
| O12 | S10 | C06 | C07 | 63.6° | 156.5° |
| O12 | S10 | N13 | H20 | 170.6° | 6.5° |
| S10 | C06 | C05 | C07 | 178.6° | 180.0° |
| S10 | C06 | C05 | C04 | 179.7° | 179.9° |
| S10 | C06 | C07 | C08 | 179.7° | 180.0° |
| S10 | C06 | C05 | H13 | 0.3° | 0.0° |
| S10 | C06 | C07 | H14 | 0.3° | 0.1° |
| C06 | S10 | N13 | H20 | 48.7° | 120.0° |
| C18 | C20 | C21 | H1 | 90.1° | 90.3° |
| C18 | C20 | C21 | H2 | 29.9° | 29.7° |
| C18 | C20 | C21 | H3 | 149.9° | 149.7° |
| C18 | C20 | C22 | H4 | 179.6° | 179.7° |
| F19 | C18 | C20 | C21 | 0.1° | 0.3° |
| C20 | C21 | H1 | H2 | 120.0° | 120.0° |
| C20 | C21 | H1 | H3 | 120.0° | 120.0° |
| C20 | C21 | H2 | H3 | 120.0° | 120.0° |
| C21 | C20 | C22 | H4 | 0.2° | 0.0° |
| C06 | C05 | C04 | H13 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 1.1° | 0.0° |
| C06 | C05 | C04 | C03 | 179.5° | 180.0° |
| C06 | C05 | C04 | C09 | 0.4° | 0.1° |
| C05 | C06 | C07 | H14 | 178.9° | 179.9° |
| C07 | C06 | C05 | C04 | 1.1° | 0.1° |
| C06 | C07 | C08 | H14 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 0.3° | 0.3° |
| C07 | C06 | C05 | H13 | 178.9° | 180.0° |
| C06 | C07 | C08 | H15 | 179.7° | 180.0° |
| C05 | C04 | C03 | C09 | 179.9° | 179.8° |
| C05 | C04 | C09 | C08 | 0.4° | 0.5° |
| C05 | C04 | C03 | O02 | 149.0° | 89.8° |
| C05 | C04 | C03 | H11 | 91.0° | 30.1° |
| C05 | C04 | C03 | H12 | 29.0° | 150.2° |
| C05 | C04 | C09 | H16 | 179.6° | 179.8° |
| C07 | C08 | C09 | C04 | 0.4° | 0.6° |
| C07 | C08 | C09 | H15 | 180.0° | 179.7° |
| C07 | C08 | C09 | H16 | 179.6° | 179.7° |
| C03 | C04 | C09 | C08 | 179.7° | 179.7° |
| C04 | C03 | O02 | H11 | 120.0° | 120.0° |
| C04 | C03 | O02 | H12 | 120.0° | 120.0° |
| C04 | C03 | O02 | C01 | 139.6° | 180.0° |
| C04 | C03 | H11 | H12 | 120.1° | 120.1° |
| C03 | C04 | C05 | H13 | 0.5° | 0.1° |
| C03 | C04 | C09 | H16 | 0.3° | 0.1° |
| C04 | C09 | C08 | H16 | 180.0° | 179.7° |
| C09 | C04 | C03 | O02 | 31.1° | 90.0° |
| C09 | C04 | C03 | H11 | 88.9° | 150.0° |
| C09 | C04 | C03 | H12 | 151.1° | 29.9° |
| C09 | C04 | C05 | H13 | 179.6° | 179.8° |
| C04 | C09 | C08 | H15 | 179.6° | 179.7° |
| C09 | C08 | C07 | H14 | 179.7° | 179.8° |
| C03 | O02 | C01 | H8 | 180.0° | 180.0° |
| C03 | O02 | C01 | H9 | 60.0° | 60.0° |
| C03 | O02 | C01 | H10 | 60.0° | 59.9° |
| O02 | C03 | H11 | H12 | 120.0° | 120.0° |
| O02 | C01 | H8 | H9 | 120.0° | 120.0° |
| O02 | C01 | H8 | H10 | 120.0° | 120.0° |
| O02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C01 | O02 | C03 | H11 | 19.6° | 60.0° |
| C01 | O02 | C03 | H12 | 100.4° | 60.0° |
| H1 | C21 | H2 | H3 | 120.0° | 120.0° |
| H6 | C26 | C27 | H17 | 0.2° | 0.2° |
| H7 | C28 | C27 | H17 | 0.2° | 0.3° |
| H7 | C28 | C29 | H18 | 0.3° | 0.0° |
| H8 | C01 | H9 | H10 | 120.0° | 120.1° |
| H14 | C07 | C08 | H15 | 0.3° | 0.1° |
| H15 | C08 | C09 | H16 | 0.4° | 0.0° |
| H18 | C29 | C30 | H19 | 0.1° | 0.4° |
| H20 | N13 | N14 | H21 | 41.5° | 125.0° |
