WSL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | N17 | doub | 1.29Å | 1.34Å | Aromatic |
| N16 | C15 | sing | 1.34Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| N17 | N18 | sing | 1.29Å | 1.34Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C11 | sing | 1.48Å | 1.49Å | |
| C15 | N19 | doub | 1.32Å | 1.26Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| N18 | N19 | sing | 1.29Å | 1.33Å | Aromatic |
| N18 | C20 | sing | 1.47Å | 1.45Å | |
| C8 | O7 | sing | 1.36Å | 1.38Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| O7 | C5 | sing | 1.36Å | 1.38Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | N22 | sing | 1.47Å | 1.47Å | |
| C21 | C23 | sing | 1.53Å | 1.55Å | |
| C5 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| N6 | C1 | sing | 1.32Å | 1.34Å | Aromatic |
| F25 | C4 | sing | 1.35Å | 1.33Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | O24 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | CL14 | sing | 1.74Å | 1.75Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| N22 | H12 | sing | 1.01Å | 1.00Å | |
| N22 | H13 | sing | 1.01Å | 1.00Å | |
| O24 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | N16 | C15 | 102.4° | 107.3° |
| N16 | N17 | N18 | 109.1° | 108.9° |
| N16 | C15 | C11 | 127.7° | 126.7° |
| N16 | C15 | N19 | 111.2° | 106.6° |
| C13 | C12 | C11 | 119.7° | 119.9° |
| C12 | C13 | C8 | 118.2° | 120.1° |
| C13 | C12 | H3 | 120.2° | 120.0° |
| C12 | C13 | H4 | 120.9° | 120.0° |
| C12 | C11 | C15 | 122.1° | 120.1° |
| C12 | C11 | C10 | 121.2° | 119.9° |
| C11 | C12 | H3 | 120.2° | 120.1° |
| N17 | N18 | N19 | 109.4° | 109.4° |
| N17 | N18 | C20 | 126.9° | 125.4° |
| C13 | C8 | O7 | 119.5° | 119.9° |
| C13 | C8 | C9 | 122.0° | 120.1° |
| C8 | C13 | H4 | 120.9° | 120.0° |
| C11 | C15 | N19 | 120.9° | 126.7° |
| C15 | C11 | C10 | 116.3° | 120.0° |
| C15 | N19 | N18 | 107.8° | 107.8° |
| C11 | C10 | C9 | 119.2° | 119.9° |
| C11 | C10 | H11 | 120.4° | 120.0° |
| N19 | N18 | C20 | 123.5° | 125.3° |
| N18 | C20 | C21 | 113.3° | 109.5° |
| N18 | C20 | H5 | 108.5° | 109.4° |
| N18 | C20 | H6 | 108.5° | 109.5° |
| O7 | C8 | C9 | 118.6° | 120.0° |
| C8 | O7 | C5 | 117.6° | 118.0° |
| C8 | C9 | C10 | 119.6° | 120.1° |
| C8 | C9 | H10 | 120.2° | 120.0° |
| O7 | C5 | N6 | 121.7° | 119.7° |
| O7 | C5 | C4 | 117.2° | 119.7° |
| C20 | C21 | N22 | 114.6° | 109.5° |
| C20 | C21 | C23 | 110.0° | 109.5° |
| C21 | C20 | H5 | 108.5° | 109.5° |
| C21 | C20 | H6 | 108.5° | 109.5° |
| C20 | C21 | H7 | 107.0° | 109.4° |
| C10 | C9 | H10 | 120.2° | 119.9° |
| C9 | C10 | H11 | 120.4° | 120.1° |
| N22 | C21 | C23 | 110.0° | 109.5° |
| N22 | C21 | H7 | 108.0° | 109.5° |
| C21 | N22 | H12 | 109.5° | 110.9° |
| C21 | N22 | H13 | 109.5° | 111.0° |
| C21 | C23 | O24 | 105.8° | 109.5° |
| C23 | C21 | H7 | 107.0° | 109.5° |
| C21 | C23 | H8 | 110.4° | 109.5° |
| C21 | C23 | H9 | 110.4° | 109.5° |
| N6 | C5 | C4 | 121.0° | 120.7° |
| C5 | N6 | C1 | 120.2° | 121.7° |
| C5 | C4 | F25 | 118.9° | 120.5° |
| C5 | C4 | C3 | 119.7° | 119.1° |
| N6 | C1 | C2 | 121.3° | 120.9° |
| N6 | C1 | H1 | 119.4° | 119.6° |
| F25 | C4 | C3 | 121.4° | 120.5° |
| C4 | C3 | C2 | 118.4° | 118.5° |
| C4 | C3 | H2 | 120.8° | 120.8° |
| O24 | C23 | H8 | 110.4° | 109.5° |
| O24 | C23 | H9 | 110.4° | 109.5° |
| C23 | O24 | H15 | 109.5° | 114.0° |
| C1 | C2 | C3 | 119.4° | 119.3° |
| C1 | C2 | CL14 | 120.4° | 120.4° |
| C2 | C1 | H1 | 119.3° | 119.5° |
| C3 | C2 | CL14 | 120.2° | 120.4° |
| C2 | C3 | H2 | 120.8° | 120.8° |
| H5 | C20 | H6 | 109.5° | 109.4° |
| H8 | C23 | H9 | 109.5° | 109.4° |
| H12 | N22 | H13 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | N16 | C15 | C11 | 175.8° | 180.0° |
| N17 | N16 | C15 | N19 | 1.3° | 0.2° |
| N16 | N17 | N18 | N19 | 1.5° | 0.2° |
| N16 | N17 | N18 | C20 | 177.7° | 180.0° |
| N16 | C15 | C11 | C12 | 33.2° | 180.0° |
| C15 | N16 | N17 | N18 | 0.2° | 0.0° |
| N16 | C15 | C11 | N19 | 174.0° | 179.7° |
| N16 | C15 | C11 | C10 | 154.2° | 0.3° |
| N16 | C15 | N19 | N18 | 2.3° | 0.3° |
| C13 | C12 | C11 | H3 | 180.0° | 179.9° |
| C12 | C13 | C8 | H4 | 180.0° | 180.0° |
| C13 | C12 | C11 | C15 | 174.2° | 179.7° |
| C13 | C12 | C11 | C10 | 2.0° | 0.0° |
| C12 | C13 | C8 | O7 | 179.1° | 179.9° |
| C12 | C13 | C8 | C9 | 0.5° | 0.0° |
| C11 | C12 | C13 | C8 | 0.4° | 0.0° |
| C12 | C11 | C15 | C10 | 172.6° | 179.7° |
| C12 | C11 | C15 | N19 | 140.8° | 0.3° |
| C12 | C11 | C10 | C9 | 4.2° | 0.0° |
| C11 | C12 | C13 | H4 | 179.6° | 180.0° |
| C12 | C11 | C10 | H11 | 175.9° | 179.9° |
| N17 | N18 | N19 | C15 | 2.4° | 0.3° |
| N17 | N18 | N19 | C20 | 176.3° | 179.8° |
| N17 | N18 | C20 | C21 | 96.7° | 90.0° |
| N17 | N18 | C20 | H5 | 23.9° | 30.0° |
| N17 | N18 | C20 | H6 | 142.7° | 149.9° |
| C13 | C8 | O7 | C9 | 179.6° | 179.9° |
| C13 | C8 | O7 | C5 | 147.1° | 77.7° |
| C13 | C8 | C9 | C10 | 1.7° | 0.0° |
| C8 | C13 | C12 | H3 | 179.6° | 179.9° |
| C13 | C8 | C9 | H10 | 178.3° | 180.0° |
| C11 | C15 | N19 | N18 | 177.2° | 179.9° |
| C15 | C11 | C10 | C9 | 176.8° | 179.7° |
| C15 | C11 | C12 | H3 | 5.8° | 0.3° |
| C15 | C11 | C10 | H11 | 3.2° | 0.4° |
| N19 | C15 | C11 | C10 | 31.8° | 180.0° |
| C15 | N19 | N18 | C20 | 178.7° | 179.9° |
| C11 | C10 | C9 | C8 | 4.0° | 0.0° |
| C11 | C10 | C9 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H3 | 178.1° | 180.0° |
| C11 | C10 | C9 | H10 | 176.0° | 180.0° |
| N19 | N18 | C20 | C21 | 87.6° | 89.8° |
| N19 | N18 | C20 | H5 | 151.8° | 150.3° |
| N19 | N18 | C20 | H6 | 33.0° | 30.3° |
| N18 | C20 | C21 | H5 | 120.5° | 119.9° |
| N18 | C20 | C21 | H6 | 120.6° | 120.1° |
| N18 | C20 | C21 | N22 | 27.3° | 65.0° |
| N18 | C20 | C21 | C23 | 151.9° | 175.0° |
| N18 | C20 | H5 | H6 | 118.3° | 120.0° |
| N18 | C20 | C21 | H7 | 92.3° | 55.0° |
| O7 | C8 | C9 | C10 | 178.7° | 179.9° |
| C8 | O7 | C5 | N6 | 60.0° | 2.4° |
| C8 | O7 | C5 | C4 | 123.9° | 178.1° |
| O7 | C8 | C13 | H4 | 0.9° | 0.1° |
| O7 | C8 | C9 | H10 | 1.3° | 0.1° |
| C9 | C8 | O7 | C5 | 33.3° | 102.3° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C8 | C13 | H4 | 179.5° | 180.0° |
| C8 | C9 | C10 | H11 | 176.1° | 179.9° |
| O7 | C5 | N6 | C4 | 176.0° | 179.4° |
| O7 | C5 | N6 | C1 | 176.7° | 180.0° |
| O7 | C5 | C4 | F25 | 1.7° | 0.3° |
| O7 | C5 | C4 | C3 | 177.8° | 179.7° |
| C20 | C21 | N22 | C23 | 124.5° | 120.0° |
| C20 | C21 | N22 | H7 | 119.1° | 119.9° |
| C20 | C21 | C23 | H7 | 115.8° | 120.0° |
| C20 | C21 | C23 | O24 | 145.9° | 175.0° |
| C21 | C20 | H5 | H6 | 118.3° | 120.0° |
| C20 | C21 | C23 | H8 | 26.5° | 55.0° |
| C20 | C21 | C23 | H9 | 94.7° | 65.0° |
| C20 | C21 | N22 | H12 | 180.0° | 176.0° |
| C20 | C21 | N22 | H13 | 60.0° | 60.0° |
| N22 | C21 | C23 | H7 | 117.0° | 120.0° |
| N22 | C21 | C23 | O24 | 86.9° | 65.0° |
| N22 | C21 | C20 | H5 | 147.9° | 55.0° |
| N22 | C21 | C20 | H6 | 93.2° | 175.0° |
| N22 | C21 | C23 | H8 | 153.7° | 174.9° |
| N22 | C21 | C23 | H9 | 32.5° | 55.0° |
| C21 | N22 | H12 | H13 | 120.0° | 123.9° |
| C21 | C23 | O24 | H8 | 119.4° | 120.0° |
| C21 | C23 | O24 | H9 | 119.4° | 120.1° |
| C23 | C21 | C20 | H5 | 87.6° | 65.0° |
| C23 | C21 | C20 | H6 | 31.3° | 55.0° |
| C21 | C23 | H8 | H9 | 121.7° | 120.0° |
| C23 | C21 | N22 | H12 | 55.5° | 64.0° |
| C23 | C21 | N22 | H13 | 64.5° | 60.0° |
| C21 | C23 | O24 | H15 | 180.0° | 180.0° |
| N6 | C5 | C4 | F25 | 177.8° | 179.7° |
| N6 | C5 | C4 | C3 | 1.7° | 0.3° |
| C5 | N6 | C1 | C2 | 0.2° | 0.6° |
| C5 | N6 | C1 | H1 | 179.8° | 179.8° |
| C4 | C5 | N6 | C1 | 0.7° | 0.6° |
| C5 | C4 | F25 | C3 | 179.5° | 179.9° |
| C5 | C4 | C3 | C2 | 2.1° | 0.1° |
| C5 | C4 | C3 | H2 | 177.9° | 179.9° |
| N6 | C1 | C2 | H1 | 180.0° | 179.7° |
| N6 | C1 | C2 | C3 | 0.8° | 0.3° |
| N6 | C1 | C2 | CL14 | 177.0° | 179.8° |
| F25 | C4 | C3 | C2 | 177.4° | 180.0° |
| F25 | C4 | C3 | H2 | 2.6° | 0.0° |
| C4 | C3 | C2 | C1 | 1.7° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | CL14 | 178.0° | 180.0° |
| O24 | C23 | C21 | H7 | 30.1° | 55.0° |
| O24 | C23 | H8 | H9 | 121.7° | 120.0° |
| C1 | C2 | C3 | CL14 | 176.3° | 179.9° |
| C1 | C2 | C3 | H2 | 178.3° | 179.9° |
| C3 | C2 | C1 | H1 | 179.3° | 180.0° |
| CL14 | C2 | C1 | H1 | 3.0° | 0.1° |
| CL14 | C2 | C3 | H2 | 2.0° | 0.0° |
| H3 | C12 | C13 | H4 | 0.4° | 0.1° |
| H5 | C20 | C21 | H7 | 28.2° | 174.9° |
| H6 | C20 | C21 | H7 | 147.1° | 65.1° |
| H7 | C21 | C23 | H8 | 89.3° | 65.0° |
| H7 | C21 | C23 | H9 | 149.5° | 175.1° |
| H7 | C21 | N22 | H12 | 60.9° | 56.1° |
| H7 | C21 | N22 | H13 | 179.1° | 179.9° |
| H8 | C23 | O24 | H15 | 60.6° | 60.0° |
| H9 | C23 | O24 | H15 | 60.5° | 59.9° |
| H10 | C9 | C10 | H11 | 3.9° | 0.1° |
