WTM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C27 | N28 | sing | 1.32Å | 1.31Å | Aromatic |
| C26 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| N28 | C03 | doub | 1.32Å | 1.36Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.58Å | |
| C05 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.53Å | 1.51Å | |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.39Å | |
| C01 | O02 | sing | 1.43Å | 1.35Å | |
| C07 | N08 | sing | 1.46Å | 1.51Å | |
| C21 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| N08 | C09 | sing | 1.35Å | 1.49Å | |
| C20 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C17 | sing | 1.48Å | 1.56Å | |
| C24 | F25 | sing | 1.35Å | 1.34Å | |
| N18 | C17 | doub | 1.31Å | 1.46Å | |
| N18 | C11 | sing | 1.34Å | 1.46Å | |
| C09 | O10 | doub | 1.22Å | 1.16Å | |
| C09 | C11 | sing | 1.48Å | 1.57Å | |
| C17 | N16 | sing | 1.36Å | 1.48Å | |
| C11 | C12 | doub | 1.39Å | 1.48Å | |
| N16 | C14 | sing | 1.35Å | 1.44Å | |
| C12 | C14 | sing | 1.47Å | 1.49Å | |
| C12 | O13 | sing | 1.36Å | 1.35Å | |
| C14 | O15 | doub | 1.22Å | 1.15Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| N16 | H5 | sing | 0.97Å | 1.00Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| N08 | H16 | sing | 0.97Å | 1.00Å | |
| O13 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C27 | N28 | 121.0° | 120.9° |
| C27 | C26 | C05 | 120.4° | 119.2° |
| C27 | C26 | H14 | 119.8° | 120.4° |
| C26 | C27 | H15 | 119.5° | 119.6° |
| C27 | N28 | C03 | 120.9° | 121.6° |
| N28 | C27 | H15 | 119.5° | 119.5° |
| C26 | C05 | C06 | 120.3° | 120.7° |
| C26 | C05 | C04 | 116.6° | 118.5° |
| C05 | C26 | H14 | 119.8° | 120.4° |
| N28 | C03 | C04 | 120.7° | 120.6° |
| N28 | C03 | O02 | 119.3° | 119.6° |
| C06 | C05 | C04 | 123.1° | 120.8° |
| C05 | C06 | C07 | 115.6° | 109.5° |
| C05 | C06 | H10 | 107.9° | 109.5° |
| C05 | C06 | H11 | 107.9° | 109.4° |
| C05 | C04 | C03 | 120.4° | 119.1° |
| C05 | C04 | H9 | 119.8° | 120.5° |
| C06 | C07 | N08 | 110.2° | 109.5° |
| C07 | C06 | H10 | 107.9° | 109.5° |
| C07 | C06 | H11 | 107.9° | 109.5° |
| C06 | C07 | H12 | 109.3° | 109.4° |
| C06 | C07 | H13 | 109.3° | 109.4° |
| C04 | C03 | O02 | 120.0° | 119.7° |
| C03 | C04 | H9 | 119.8° | 120.4° |
| C03 | O02 | C01 | 113.8° | 117.0° |
| O02 | C01 | H6 | 109.5° | 109.4° |
| O02 | C01 | H7 | 109.4° | 109.5° |
| O02 | C01 | H8 | 109.5° | 109.4° |
| C07 | N08 | C09 | 122.3° | 120.0° |
| N08 | C07 | H12 | 109.3° | 109.5° |
| N08 | C07 | H13 | 109.3° | 109.5° |
| C07 | N08 | H16 | 118.8° | 120.0° |
| C22 | C21 | C20 | 119.9° | 120.2° |
| C21 | C22 | C23 | 120.0° | 120.3° |
| C22 | C21 | H2 | 120.0° | 119.9° |
| C21 | C22 | H3 | 120.0° | 119.9° |
| C21 | C20 | C19 | 120.2° | 119.9° |
| C21 | C20 | H1 | 119.9° | 120.0° |
| C20 | C21 | H2 | 120.0° | 119.9° |
| C22 | C23 | C24 | 120.1° | 120.2° |
| C23 | C22 | H3 | 120.0° | 119.9° |
| C22 | C23 | H4 | 119.9° | 119.9° |
| N08 | C09 | O10 | 121.6° | 120.0° |
| N08 | C09 | C11 | 116.7° | 120.0° |
| C09 | N08 | H16 | 118.9° | 120.0° |
| C20 | C19 | C24 | 120.2° | 119.7° |
| C20 | C19 | C17 | 119.0° | 120.2° |
| C19 | C20 | H1 | 119.9° | 120.1° |
| C23 | C24 | C19 | 119.6° | 119.8° |
| C23 | C24 | F25 | 120.2° | 120.1° |
| C24 | C23 | H4 | 119.9° | 119.9° |
| C24 | C19 | C17 | 120.8° | 120.1° |
| C19 | C24 | F25 | 120.1° | 120.1° |
| C19 | C17 | N18 | 118.0° | 118.9° |
| C19 | C17 | N16 | 122.0° | 118.8° |
| C17 | N18 | C11 | 120.6° | 122.1° |
| N18 | C17 | N16 | 120.0° | 122.3° |
| N18 | C11 | C09 | 116.8° | 120.2° |
| N18 | C11 | C12 | 119.9° | 119.6° |
| O10 | C09 | C11 | 121.7° | 120.0° |
| C09 | C11 | C12 | 123.4° | 120.2° |
| C17 | N16 | C14 | 119.9° | 120.0° |
| C17 | N16 | H5 | 120.1° | 120.0° |
| C11 | C12 | C14 | 119.2° | 118.0° |
| C11 | C12 | O13 | 120.6° | 121.0° |
| N16 | C14 | C12 | 120.4° | 118.0° |
| N16 | C14 | O15 | 119.7° | 121.0° |
| C14 | N16 | H5 | 120.0° | 120.0° |
| C14 | C12 | O13 | 120.2° | 121.0° |
| C12 | C14 | O15 | 119.9° | 121.0° |
| C12 | O13 | H17 | 109.5° | 114.0° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.4° | 109.4° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H10 | C06 | H11 | 109.5° | 109.5° |
| H12 | C07 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C27 | N28 | H15 | 180.0° | 179.7° |
| C27 | C26 | C05 | H14 | 180.0° | 180.0° |
| C26 | C27 | N28 | C03 | 0.0° | 0.6° |
| C27 | C26 | C05 | C06 | 179.7° | 179.9° |
| C27 | C26 | C05 | C04 | 0.5° | 0.0° |
| N28 | C27 | C26 | C05 | 0.1° | 0.3° |
| C27 | N28 | C03 | C04 | 0.3° | 0.6° |
| C27 | N28 | C03 | O02 | 180.0° | 179.7° |
| N28 | C27 | C26 | H14 | 179.9° | 179.7° |
| C26 | C05 | C06 | C04 | 179.2° | 180.0° |
| C26 | C05 | C06 | C07 | 142.5° | 90.0° |
| C26 | C05 | C04 | C03 | 0.7° | 0.0° |
| C26 | C05 | C04 | H9 | 179.2° | 179.9° |
| C26 | C05 | C06 | H10 | 96.6° | 30.0° |
| C26 | C05 | C06 | H11 | 21.6° | 150.0° |
| C05 | C26 | C27 | H15 | 179.9° | 180.0° |
| N28 | C03 | C04 | C05 | 0.7° | 0.3° |
| N28 | C03 | C04 | O02 | 179.7° | 179.7° |
| N28 | C03 | O02 | C01 | 5.8° | 0.3° |
| N28 | C03 | C04 | H9 | 179.3° | 179.8° |
| C03 | N28 | C27 | H15 | 180.0° | 179.7° |
| C05 | C06 | C07 | H10 | 120.9° | 120.0° |
| C05 | C06 | C07 | H11 | 120.9° | 120.0° |
| C06 | C05 | C04 | C03 | 180.0° | 180.0° |
| C05 | C06 | C07 | N08 | 37.7° | 180.0° |
| C06 | C05 | C04 | H9 | 0.0° | 0.1° |
| C05 | C06 | H10 | H11 | 117.2° | 120.0° |
| C05 | C06 | C07 | H12 | 82.4° | 60.0° |
| C05 | C06 | C07 | H13 | 157.8° | 60.0° |
| C06 | C05 | C26 | H14 | 0.3° | 0.0° |
| C04 | C05 | C06 | C07 | 38.3° | 90.0° |
| C05 | C04 | C03 | H9 | 180.0° | 179.9° |
| C05 | C04 | C03 | O02 | 179.6° | 180.0° |
| C04 | C05 | C06 | H10 | 82.6° | 150.0° |
| C04 | C05 | C06 | H11 | 159.2° | 30.0° |
| C04 | C05 | C26 | H14 | 179.5° | 180.0° |
| C06 | C07 | N08 | H12 | 120.1° | 120.0° |
| C06 | C07 | N08 | H13 | 120.2° | 120.0° |
| C06 | C07 | N08 | C09 | 162.8° | 180.0° |
| C07 | C06 | H10 | H11 | 117.2° | 120.0° |
| C06 | C07 | H12 | H13 | 119.7° | 120.0° |
| C06 | C07 | N08 | H16 | 17.3° | 0.0° |
| C04 | C03 | O02 | C01 | 174.5° | 180.0° |
| C03 | O02 | C01 | H6 | 180.0° | 60.1° |
| C03 | O02 | C01 | H7 | 60.0° | 60.0° |
| C03 | O02 | C01 | H8 | 60.0° | 180.0° |
| O02 | C03 | C04 | H9 | 0.4° | 0.0° |
| O02 | C01 | H6 | H7 | 120.0° | 120.1° |
| O02 | C01 | H6 | H8 | 120.0° | 119.9° |
| O02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C07 | N08 | C09 | H16 | 180.0° | 180.0° |
| C07 | N08 | C09 | O10 | 0.5° | 0.0° |
| C07 | N08 | C09 | C11 | 179.2° | 180.0° |
| N08 | C07 | C06 | H10 | 158.6° | 60.0° |
| N08 | C07 | C06 | H11 | 83.2° | 60.0° |
| N08 | C07 | H12 | H13 | 119.7° | 120.1° |
| C22 | C21 | C20 | H2 | 180.0° | 180.0° |
| C21 | C22 | C23 | H3 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | C20 | H1 | 179.9° | 179.7° |
| C21 | C22 | C23 | H4 | 179.9° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C20 | C19 | H1 | 180.0° | 179.7° |
| C21 | C20 | C19 | C24 | 0.4° | 0.0° |
| C21 | C20 | C19 | C17 | 179.8° | 179.8° |
| C20 | C21 | C22 | H3 | 180.0° | 180.0° |
| C22 | C23 | C24 | H4 | 180.0° | 180.0° |
| C22 | C23 | C24 | C19 | 0.3° | 0.0° |
| C22 | C23 | C24 | F25 | 180.0° | 180.0° |
| C23 | C22 | C21 | H2 | 180.0° | 180.0° |
| N08 | C09 | C11 | N18 | 32.6° | 0.8° |
| N08 | C09 | O10 | C11 | 179.6° | 179.9° |
| N08 | C09 | C11 | C12 | 147.0° | 180.0° |
| C09 | N08 | C07 | H12 | 42.6° | 60.0° |
| C09 | N08 | C07 | H13 | 77.1° | 60.0° |
| C20 | C19 | C24 | C23 | 0.5° | 0.0° |
| C20 | C19 | C24 | C17 | 179.4° | 179.8° |
| C20 | C19 | C24 | F25 | 179.9° | 179.9° |
| C20 | C19 | C17 | N18 | 33.4° | 179.7° |
| C20 | C19 | C17 | N16 | 146.4° | 0.1° |
| C19 | C20 | C21 | H2 | 179.8° | 180.0° |
| C23 | C24 | C19 | F25 | 179.7° | 180.0° |
| C23 | C24 | C19 | C17 | 179.8° | 179.8° |
| C24 | C23 | C22 | H3 | 179.9° | 180.0° |
| C24 | C19 | C17 | N18 | 145.9° | 0.5° |
| C24 | C19 | C17 | N16 | 34.2° | 179.7° |
| C24 | C19 | C20 | H1 | 179.6° | 179.8° |
| C19 | C24 | C23 | H4 | 179.7° | 180.0° |
| C17 | C19 | C24 | F25 | 0.5° | 0.2° |
| C19 | C17 | N18 | N16 | 179.9° | 179.8° |
| C19 | C17 | N18 | C11 | 179.9° | 179.8° |
| C19 | C17 | N16 | C14 | 179.9° | 180.0° |
| C17 | C19 | C20 | H1 | 0.3° | 0.1° |
| C19 | C17 | N16 | H5 | 0.1° | 0.1° |
| F25 | C24 | C23 | H4 | 0.0° | 0.0° |
| C17 | N18 | C11 | C09 | 179.8° | 179.7° |
| C17 | N18 | C11 | C12 | 0.2° | 0.5° |
| N18 | C17 | N16 | C14 | 0.1° | 0.2° |
| N18 | C17 | N16 | H5 | 179.9° | 179.7° |
| N18 | C11 | C09 | O10 | 147.0° | 179.2° |
| N18 | C11 | C09 | C12 | 179.7° | 179.2° |
| C11 | N18 | C17 | N16 | 0.0° | 0.0° |
| N18 | C11 | C12 | C14 | 0.3° | 0.8° |
| N18 | C11 | C12 | O13 | 180.0° | 180.0° |
| O10 | C09 | C11 | C12 | 33.3° | 0.1° |
| O10 | C09 | N08 | H16 | 179.5° | 180.0° |
| C09 | C11 | C12 | C14 | 179.9° | 179.9° |
| C09 | C11 | C12 | O13 | 0.3° | 0.8° |
| C11 | C09 | N08 | H16 | 0.9° | 0.1° |
| C17 | N16 | C14 | H5 | 180.0° | 180.0° |
| C17 | N16 | C14 | C12 | 0.0° | 0.0° |
| C17 | N16 | C14 | O15 | 179.9° | 180.0° |
| C11 | C12 | C14 | N16 | 0.2° | 0.5° |
| C11 | C12 | C14 | O13 | 179.7° | 179.2° |
| C11 | C12 | C14 | O15 | 179.9° | 179.5° |
| C11 | C12 | O13 | H17 | 179.8° | 180.0° |
| N16 | C14 | C12 | O15 | 179.9° | 180.0° |
| N16 | C14 | C12 | O13 | 179.9° | 179.7° |
| C12 | C14 | N16 | H5 | 180.0° | 180.0° |
| C14 | C12 | O13 | H17 | 0.0° | 0.8° |
| O13 | C12 | C14 | O15 | 0.1° | 0.3° |
| O15 | C14 | N16 | H5 | 0.1° | 0.1° |
| H1 | C20 | C21 | H2 | 0.2° | 0.2° |
| H2 | C21 | C22 | H3 | 0.0° | 0.0° |
| H3 | C22 | C23 | H4 | 0.1° | 0.1° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H10 | C06 | C07 | H12 | 38.5° | 180.0° |
| H10 | C06 | C07 | H13 | 81.3° | 60.0° |
| H11 | C06 | C07 | H12 | 156.7° | 60.0° |
| H11 | C06 | C07 | H13 | 37.0° | 180.0° |
| H12 | C07 | N08 | H16 | 137.4° | 120.0° |
| H13 | C07 | N08 | H16 | 102.9° | 120.0° |
| H14 | C26 | C27 | H15 | 0.1° | 0.0° |
