WTD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| O30 | C29 | sing | 1.36Å | 1.40Å | |
| C29 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.53Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C07 | N08 | sing | 1.47Å | 1.45Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| N08 | C09 | sing | 1.35Å | 1.45Å | |
| F21 | C20 | sing | 1.35Å | 1.37Å | |
| C20 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C25 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C17 | sing | 1.48Å | 1.51Å | |
| C25 | F26 | sing | 1.35Å | 1.37Å | |
| N18 | C17 | sing | 1.36Å | 1.48Å | |
| N18 | C11 | sing | 1.38Å | 1.45Å | |
| C09 | C11 | sing | 1.48Å | 1.53Å | |
| C09 | O10 | doub | 1.22Å | 1.18Å | |
| C17 | N16 | doub | 1.32Å | 1.48Å | |
| C11 | C12 | doub | 1.37Å | 1.49Å | |
| N16 | C14 | sing | 1.34Å | 1.44Å | |
| C12 | C14 | sing | 1.47Å | 1.49Å | |
| C12 | O13 | sing | 1.36Å | 1.40Å | |
| C14 | O15 | doub | 1.22Å | 1.18Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C28 | H13 | sing | 1.08Å | 1.08Å | |
| N08 | H14 | sing | 0.97Å | 1.00Å | |
| N18 | H15 | sing | 0.97Å | 1.00Å | |
| O13 | H16 | sing | 0.97Å | 0.95Å | |
| O30 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C28 | C29 | 120.2° | 120.0° |
| C28 | C27 | C05 | 120.0° | 120.1° |
| C28 | C27 | H12 | 120.0° | 119.9° |
| C27 | C28 | H13 | 119.9° | 120.0° |
| C28 | C29 | O30 | 119.8° | 120.1° |
| C28 | C29 | C03 | 120.2° | 119.9° |
| C29 | C28 | H13 | 119.9° | 120.0° |
| C27 | C05 | C06 | 119.8° | 119.9° |
| C27 | C05 | C04 | 119.9° | 120.2° |
| C05 | C27 | H12 | 120.0° | 120.0° |
| O30 | C29 | C03 | 120.0° | 120.0° |
| C29 | O30 | H17 | 109.5° | 114.0° |
| C29 | C03 | C04 | 119.5° | 119.9° |
| C29 | C03 | O02 | 120.3° | 120.1° |
| C06 | C05 | C04 | 120.3° | 119.9° |
| C05 | C06 | C07 | 111.8° | 109.5° |
| C05 | C06 | H5 | 108.9° | 109.4° |
| C05 | C06 | H6 | 108.9° | 109.5° |
| C05 | C04 | C03 | 120.2° | 120.0° |
| C05 | C04 | H4 | 119.9° | 120.0° |
| C06 | C07 | N08 | 108.8° | 109.5° |
| C07 | C06 | H5 | 108.9° | 109.5° |
| C07 | C06 | H6 | 108.9° | 109.5° |
| C06 | C07 | H7 | 109.6° | 109.4° |
| C06 | C07 | H8 | 109.6° | 109.5° |
| C04 | C03 | O02 | 120.3° | 120.0° |
| C03 | C04 | H4 | 119.9° | 120.0° |
| C03 | O02 | C01 | 115.4° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| C07 | N08 | C09 | 124.0° | 120.0° |
| N08 | C07 | H7 | 109.6° | 109.5° |
| N08 | C07 | H8 | 109.6° | 109.5° |
| C07 | N08 | H14 | 118.0° | 120.0° |
| C23 | C22 | C20 | 119.6° | 120.2° |
| C22 | C23 | C24 | 120.7° | 120.4° |
| C23 | C22 | H9 | 120.2° | 119.9° |
| C22 | C23 | H10 | 119.6° | 119.8° |
| C22 | C20 | F21 | 121.8° | 120.1° |
| C22 | C20 | C19 | 119.0° | 119.8° |
| C20 | C22 | H9 | 120.2° | 119.9° |
| C23 | C24 | C25 | 119.9° | 120.2° |
| C24 | C23 | H10 | 119.7° | 119.8° |
| C23 | C24 | H11 | 120.1° | 119.9° |
| N08 | C09 | C11 | 122.5° | 120.0° |
| N08 | C09 | O10 | 117.9° | 120.0° |
| C09 | N08 | H14 | 118.0° | 120.0° |
| F21 | C20 | C19 | 119.2° | 120.1° |
| C20 | C19 | C25 | 122.2° | 119.6° |
| C20 | C19 | C17 | 119.0° | 120.2° |
| C24 | C25 | C19 | 118.7° | 119.8° |
| C24 | C25 | F26 | 121.8° | 120.1° |
| C25 | C24 | H11 | 120.0° | 119.9° |
| C25 | C19 | C17 | 118.8° | 120.2° |
| C19 | C25 | F26 | 119.5° | 120.1° |
| C19 | C17 | N18 | 119.4° | 118.9° |
| C19 | C17 | N16 | 118.5° | 118.9° |
| C17 | N18 | C11 | 119.6° | 120.8° |
| N18 | C17 | N16 | 122.1° | 122.2° |
| C17 | N18 | H15 | 120.2° | 119.6° |
| N18 | C11 | C09 | 119.9° | 120.5° |
| N18 | C11 | C12 | 118.7° | 118.9° |
| C11 | N18 | H15 | 120.2° | 119.6° |
| C11 | C09 | O10 | 119.6° | 120.0° |
| C09 | C11 | C12 | 121.3° | 120.6° |
| C17 | N16 | C14 | 118.7° | 121.0° |
| C11 | C12 | C14 | 121.0° | 118.1° |
| C11 | C12 | O13 | 120.0° | 121.0° |
| N16 | C14 | C12 | 119.9° | 119.0° |
| N16 | C14 | O15 | 118.9° | 120.5° |
| C14 | C12 | O13 | 119.1° | 120.9° |
| C12 | C14 | O15 | 121.2° | 120.5° |
| C12 | O13 | H16 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H5 | C06 | H6 | 109.5° | 109.5° |
| H7 | C07 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C28 | C29 | H13 | 180.0° | 179.7° |
| C28 | C27 | C05 | H12 | 180.0° | 179.9° |
| C27 | C28 | C29 | O30 | 180.0° | 180.0° |
| C27 | C28 | C29 | C03 | 0.2° | 0.5° |
| C28 | C27 | C05 | C06 | 180.0° | 180.0° |
| C28 | C27 | C05 | C04 | 0.0° | 0.0° |
| C29 | C28 | C27 | C05 | 0.0° | 0.3° |
| C28 | C29 | O30 | C03 | 179.8° | 179.5° |
| C28 | C29 | C03 | C04 | 0.2° | 0.5° |
| C28 | C29 | C03 | O02 | 179.7° | 179.8° |
| C29 | C28 | C27 | H12 | 179.9° | 179.8° |
| C28 | C29 | O30 | H17 | 180.0° | 89.9° |
| C27 | C05 | C06 | C04 | 179.9° | 180.0° |
| C27 | C05 | C06 | C07 | 141.5° | 90.0° |
| C27 | C05 | C04 | C03 | 0.0° | 0.0° |
| C27 | C05 | C04 | H4 | 180.0° | 180.0° |
| C27 | C05 | C06 | H5 | 98.2° | 30.1° |
| C27 | C05 | C06 | H6 | 21.1° | 150.0° |
| C05 | C27 | C28 | H13 | 180.0° | 180.0° |
| O30 | C29 | C03 | C04 | 180.0° | 180.0° |
| O30 | C29 | C03 | O02 | 0.5° | 0.3° |
| O30 | C29 | C28 | H13 | 0.0° | 0.2° |
| C29 | C03 | C04 | C05 | 0.2° | 0.3° |
| C29 | C03 | C04 | O02 | 179.4° | 179.7° |
| C29 | C03 | O02 | C01 | 81.5° | 179.7° |
| C29 | C03 | C04 | H4 | 179.8° | 179.7° |
| C03 | C29 | C28 | H13 | 179.8° | 179.7° |
| C03 | C29 | O30 | H17 | 0.2° | 90.6° |
| C05 | C06 | C07 | H5 | 120.3° | 120.0° |
| C05 | C06 | C07 | H6 | 120.4° | 120.0° |
| C06 | C05 | C04 | C03 | 179.9° | 180.0° |
| C05 | C06 | C07 | N08 | 98.3° | 180.0° |
| C06 | C05 | C04 | H4 | 0.1° | 0.0° |
| C05 | C06 | H5 | H6 | 118.9° | 120.0° |
| C05 | C06 | C07 | H7 | 141.8° | 60.0° |
| C05 | C06 | C07 | H8 | 21.7° | 60.0° |
| C06 | C05 | C27 | H12 | 0.1° | 0.1° |
| C04 | C05 | C06 | C07 | 38.6° | 90.0° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C05 | C04 | C03 | O02 | 179.6° | 180.0° |
| C04 | C05 | C06 | H5 | 81.8° | 150.0° |
| C04 | C05 | C06 | H6 | 159.0° | 30.0° |
| C04 | C05 | C27 | H12 | 180.0° | 180.0° |
| C06 | C07 | N08 | H7 | 119.9° | 120.0° |
| C06 | C07 | N08 | H8 | 119.9° | 120.0° |
| C06 | C07 | N08 | C09 | 148.0° | 180.0° |
| C07 | C06 | H5 | H6 | 119.0° | 120.0° |
| C06 | C07 | H7 | H8 | 120.3° | 120.0° |
| C06 | C07 | N08 | H14 | 32.0° | 0.0° |
| C04 | C03 | O02 | C01 | 99.1° | 0.0° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 59.9° |
| C03 | O02 | C01 | H3 | 60.0° | 179.9° |
| O02 | C03 | C04 | H4 | 0.4° | 0.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C07 | N08 | C09 | H14 | 180.0° | 180.0° |
| C07 | N08 | C09 | C11 | 0.3° | 174.9° |
| C07 | N08 | C09 | O10 | 179.8° | 5.1° |
| N08 | C07 | C06 | H5 | 22.1° | 60.0° |
| N08 | C07 | C06 | H6 | 141.4° | 60.0° |
| N08 | C07 | H7 | H8 | 120.3° | 120.0° |
| C23 | C22 | C20 | H9 | 180.0° | 180.0° |
| C22 | C23 | C24 | H10 | 180.0° | 180.0° |
| C23 | C22 | C20 | F21 | 179.9° | 180.0° |
| C23 | C22 | C20 | C19 | 0.1° | 0.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.1° |
| C22 | C23 | C24 | H11 | 180.0° | 180.0° |
| C20 | C22 | C23 | C24 | 0.0° | 0.1° |
| C22 | C20 | F21 | C19 | 179.9° | 180.0° |
| C22 | C20 | C19 | C25 | 0.2° | 0.0° |
| C22 | C20 | C19 | C17 | 180.0° | 179.7° |
| C20 | C22 | C23 | H10 | 180.0° | 180.0° |
| C23 | C24 | C25 | H11 | 180.0° | 179.9° |
| C23 | C24 | C25 | C19 | 0.1° | 0.1° |
| C23 | C24 | C25 | F26 | 180.0° | 179.7° |
| C24 | C23 | C22 | H9 | 180.0° | 179.9° |
| N08 | C09 | C11 | N18 | 50.5° | 5.5° |
| N08 | C09 | C11 | O10 | 179.5° | 180.0° |
| N08 | C09 | C11 | C12 | 130.0° | 174.7° |
| C09 | N08 | C07 | H7 | 92.1° | 60.0° |
| C09 | N08 | C07 | H8 | 28.1° | 60.0° |
| F21 | C20 | C19 | C25 | 179.8° | 180.0° |
| F21 | C20 | C19 | C17 | 0.1° | 0.3° |
| F21 | C20 | C22 | H9 | 0.1° | 0.0° |
| C20 | C19 | C25 | C24 | 0.2° | 0.0° |
| C20 | C19 | C25 | C17 | 179.7° | 179.7° |
| C20 | C19 | C25 | F26 | 179.9° | 179.7° |
| C20 | C19 | C17 | N18 | 104.0° | 90.5° |
| C20 | C19 | C17 | N16 | 76.4° | 89.7° |
| C19 | C20 | C22 | H9 | 179.9° | 179.9° |
| C24 | C25 | C19 | F26 | 179.9° | 179.7° |
| C24 | C25 | C19 | C17 | 180.0° | 179.7° |
| C25 | C24 | C23 | H10 | 180.0° | 180.0° |
| C25 | C19 | C17 | N18 | 76.2° | 89.7° |
| C25 | C19 | C17 | N16 | 103.4° | 90.0° |
| C19 | C25 | C24 | H11 | 179.9° | 180.0° |
| C17 | C19 | C25 | F26 | 0.2° | 0.0° |
| C19 | C17 | N18 | N16 | 179.6° | 179.8° |
| C19 | C17 | N18 | C11 | 180.0° | 179.7° |
| C19 | C17 | N16 | C14 | 179.7° | 180.0° |
| C19 | C17 | N18 | H15 | 0.0° | 0.3° |
| F26 | C25 | C24 | H11 | 0.0° | 0.3° |
| C17 | N18 | C11 | H15 | 180.0° | 179.4° |
| C17 | N18 | C11 | C09 | 179.9° | 179.7° |
| C17 | N18 | C11 | C12 | 0.6° | 0.5° |
| N18 | C17 | N16 | C14 | 0.2° | 0.2° |
| N18 | C11 | C09 | C12 | 179.5° | 179.8° |
| N18 | C11 | C09 | O10 | 129.0° | 174.5° |
| C11 | N18 | C17 | N16 | 0.4° | 0.5° |
| N18 | C11 | C12 | C14 | 0.5° | 0.2° |
| N18 | C11 | C12 | O13 | 179.8° | 179.8° |
| C09 | C11 | C12 | C14 | 180.0° | 180.0° |
| C09 | C11 | C12 | O13 | 0.3° | 0.0° |
| C11 | C09 | N08 | H14 | 179.7° | 5.0° |
| C09 | C11 | N18 | H15 | 0.1° | 0.3° |
| O10 | C09 | C11 | C12 | 50.5° | 5.3° |
| O10 | C09 | N08 | H14 | 0.2° | 175.0° |
| C17 | N16 | C14 | C12 | 0.1° | 0.1° |
| C17 | N16 | C14 | O15 | 179.9° | 180.0° |
| N16 | C17 | N18 | H15 | 179.6° | 180.0° |
| C11 | C12 | C14 | N16 | 0.2° | 0.0° |
| C11 | C12 | C14 | O13 | 179.7° | 180.0° |
| C11 | C12 | C14 | O15 | 179.7° | 180.0° |
| C12 | C11 | N18 | H15 | 179.4° | 180.0° |
| C11 | C12 | O13 | H16 | 179.7° | 179.9° |
| N16 | C14 | C12 | O15 | 180.0° | 180.0° |
| N16 | C14 | C12 | O13 | 179.9° | 180.0° |
| C14 | C12 | O13 | H16 | 0.0° | 0.1° |
| O13 | C12 | C14 | O15 | 0.1° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C06 | C07 | H7 | 97.8° | 180.0° |
| H5 | C06 | C07 | H8 | 142.0° | 60.0° |
| H6 | C06 | C07 | H7 | 21.5° | 60.0° |
| H6 | C06 | C07 | H8 | 98.7° | 180.0° |
| H7 | C07 | N08 | H14 | 87.9° | 119.9° |
| H8 | C07 | N08 | H14 | 151.9° | 120.0° |
| H9 | C22 | C23 | H10 | 0.0° | 0.1° |
| H10 | C23 | C24 | H11 | 0.0° | 0.0° |
| H12 | C27 | C28 | H13 | 0.1° | 0.1° |
