MWF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C16 | sing | 1.46Å | 1.44Å | |
| O3 | C17 | sing | 1.34Å | 1.35Å | |
| C16 | C15 | sing | 1.54Å | 1.53Å | |
| F2 | C18 | sing | 1.40Å | 1.33Å | |
| F1 | C18 | sing | 1.40Å | 1.33Å | |
| C18 | C15 | sing | 1.53Å | 1.52Å | |
| C17 | O4 | doub | 1.21Å | 1.21Å | |
| C17 | N5 | sing | 1.34Å | 1.36Å | |
| C15 | N5 | sing | 1.47Å | 1.48Å | |
| N5 | C11 | sing | 1.40Å | 1.41Å | |
| C11 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
| C11 | N3 | sing | 1.35Å | 1.33Å | Aromatic |
| C12 | N4 | sing | 1.36Å | 1.38Å | Aromatic |
| N3 | C10 | doub | 1.30Å | 1.33Å | Aromatic |
| N4 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| N4 | C13 | sing | 1.46Å | 1.46Å | |
| C10 | C7 | sing | 1.48Å | 1.48Å | |
| C13 | C14 | sing | 1.53Å | 1.48Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | O2 | sing | 1.43Å | 1.42Å | |
| C6 | O2 | sing | 1.35Å | 1.36Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.39Å | |
| O1 | C3 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.51Å | 1.54Å | |
| C3 | N1 | sing | 1.35Å | 1.32Å | |
| N2 | C2 | sing | 1.47Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | O3 | C17 | 108.5° | 109.4° |
| O3 | C16 | C15 | 104.5° | 104.0° |
| O3 | C16 | H17 | 110.7° | 110.5° |
| O3 | C16 | H18 | 110.7° | 110.7° |
| O3 | C17 | O4 | 122.3° | 123.0° |
| O3 | C17 | N5 | 108.8° | 113.9° |
| C16 | C15 | C18 | 112.8° | 110.7° |
| C16 | C15 | N5 | 99.1° | 103.8° |
| C16 | C15 | H7 | 111.4° | 110.5° |
| C15 | C16 | H17 | 110.7° | 110.5° |
| C15 | C16 | H18 | 110.7° | 110.5° |
| F2 | C18 | F1 | 107.5° | 109.4° |
| F2 | C18 | C15 | 112.5° | 109.5° |
| F2 | C18 | H19 | 108.9° | 109.5° |
| F1 | C18 | C15 | 112.4° | 109.4° |
| F1 | C18 | H19 | 108.9° | 109.4° |
| C18 | C15 | N5 | 109.1° | 110.6° |
| C18 | C15 | H7 | 111.6° | 110.5° |
| C15 | C18 | H19 | 106.5° | 109.5° |
| O4 | C17 | N5 | 128.9° | 123.1° |
| C17 | N5 | C15 | 112.0° | 108.9° |
| C17 | N5 | C11 | 124.9° | 125.6° |
| C15 | N5 | C11 | 123.1° | 125.5° |
| N5 | C15 | H7 | 112.2° | 110.6° |
| N5 | C11 | C12 | 127.6° | 125.8° |
| N5 | C11 | N3 | 121.3° | 125.8° |
| C12 | C11 | N3 | 111.0° | 108.4° |
| C11 | C12 | N4 | 105.5° | 106.8° |
| C11 | C12 | H14 | 127.2° | 126.6° |
| C11 | N3 | C10 | 107.2° | 109.1° |
| C12 | N4 | C10 | 106.8° | 107.0° |
| C12 | N4 | C13 | 122.6° | 129.7° |
| N4 | C12 | H14 | 127.3° | 126.6° |
| N3 | C10 | N4 | 109.5° | 108.7° |
| N3 | C10 | C7 | 122.0° | 130.3° |
| C10 | N4 | C13 | 130.6° | 123.3° |
| N4 | C10 | C7 | 128.5° | 121.0° |
| N4 | C13 | C14 | 112.0° | 110.1° |
| N4 | C13 | H5 | 108.8° | 109.3° |
| N4 | C13 | H6 | 108.8° | 109.3° |
| C10 | C7 | C8 | 117.6° | 122.5° |
| C10 | C7 | C6 | 124.0° | 117.0° |
| C13 | C14 | O2 | 106.3° | 110.7° |
| C14 | C13 | H5 | 108.9° | 109.4° |
| C14 | C13 | H6 | 108.8° | 109.4° |
| C13 | C14 | H15 | 110.3° | 109.2° |
| C13 | C14 | H16 | 110.3° | 109.3° |
| C7 | C8 | C9 | 121.3° | 119.6° |
| C8 | C7 | C6 | 118.4° | 120.4° |
| C7 | C8 | H4 | 119.4° | 120.2° |
| C8 | C9 | C4 | 120.3° | 120.2° |
| C9 | C8 | H4 | 119.3° | 120.2° |
| C8 | C9 | H13 | 119.9° | 120.0° |
| C7 | C6 | O2 | 121.5° | 118.3° |
| C7 | C6 | C5 | 120.3° | 119.5° |
| C9 | C4 | C5 | 119.0° | 120.5° |
| C9 | C4 | N2 | 122.7° | 119.7° |
| C4 | C9 | H13 | 119.8° | 119.9° |
| C14 | O2 | C6 | 117.6° | 120.8° |
| O2 | C14 | H15 | 110.3° | 109.2° |
| O2 | C14 | H16 | 110.2° | 109.3° |
| O2 | C6 | C5 | 118.0° | 122.2° |
| C6 | C5 | C4 | 120.4° | 119.9° |
| C6 | C5 | H3 | 119.8° | 120.1° |
| C5 | C4 | N2 | 118.2° | 119.8° |
| C4 | C5 | H3 | 119.8° | 120.1° |
| C4 | N2 | C2 | 129.2° | 120.0° |
| C4 | N2 | H12 | 104.3° | 120.0° |
| O1 | C3 | C2 | 120.2° | 120.0° |
| O1 | C3 | N1 | 123.0° | 120.0° |
| C1 | C2 | C3 | 111.6° | 109.5° |
| C1 | C2 | N2 | 111.9° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C1 | C2 | H11 | 105.7° | 109.5° |
| C2 | C3 | N1 | 116.8° | 120.0° |
| C3 | C2 | N2 | 115.0° | 109.5° |
| C3 | C2 | H11 | 105.5° | 109.5° |
| C3 | N1 | H1 | 120.0° | 120.0° |
| C3 | N1 | H2 | 120.0° | 120.0° |
| N2 | C2 | H11 | 106.5° | 109.5° |
| C2 | N2 | H12 | 104.3° | 120.0° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H5 | C13 | H6 | 109.5° | 109.2° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.4° | 109.2° |
| H17 | C16 | H18 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C16 | C15 | H17 | 119.2° | 118.6° |
| O3 | C16 | C15 | H18 | 119.2° | 118.8° |
| O3 | C16 | C15 | C18 | 91.6° | 118.7° |
| C16 | O3 | C17 | O4 | 163.7° | 180.0° |
| C16 | O3 | C17 | N5 | 18.1° | 0.0° |
| O3 | C16 | C15 | N5 | 23.6° | 0.0° |
| O3 | C16 | C15 | H7 | 142.0° | 118.6° |
| O3 | C16 | H17 | H18 | 122.3° | 122.8° |
| C17 | O3 | C16 | C15 | 26.8° | 0.0° |
| O3 | C17 | O4 | N5 | 177.8° | 180.0° |
| O3 | C17 | N5 | C15 | 1.4° | 0.0° |
| O3 | C17 | N5 | C11 | 178.2° | 180.0° |
| C17 | O3 | C16 | H17 | 92.4° | 118.6° |
| C17 | O3 | C16 | H18 | 146.1° | 118.7° |
| C16 | C15 | C18 | F2 | 51.2° | 180.0° |
| C16 | C15 | C18 | F1 | 70.3° | 60.1° |
| C16 | C15 | C18 | N5 | 109.1° | 114.4° |
| C16 | C15 | C18 | H7 | 126.3° | 122.8° |
| C16 | C15 | N5 | C17 | 14.3° | 0.0° |
| C16 | C15 | N5 | H7 | 117.7° | 118.5° |
| C16 | C15 | N5 | C11 | 166.1° | 180.0° |
| C15 | C16 | H17 | H18 | 122.3° | 122.6° |
| C16 | C15 | C18 | H19 | 170.5° | 59.9° |
| F2 | C18 | F1 | C15 | 124.4° | 120.0° |
| F2 | C18 | F1 | H19 | 117.9° | 120.0° |
| F2 | C18 | C15 | H19 | 119.2° | 120.1° |
| F2 | C18 | C15 | N5 | 57.8° | 65.6° |
| F2 | C18 | C15 | H7 | 177.6° | 57.2° |
| F1 | C18 | C15 | H19 | 119.2° | 120.0° |
| F1 | C18 | C15 | N5 | 179.4° | 54.4° |
| F1 | C18 | C15 | H7 | 56.0° | 177.2° |
| C18 | C15 | N5 | C17 | 103.7° | 118.7° |
| C18 | C15 | N5 | H7 | 124.2° | 122.7° |
| C18 | C15 | N5 | C11 | 75.8° | 61.3° |
| C18 | C15 | C16 | H17 | 149.2° | 0.0° |
| C18 | C15 | C16 | H18 | 27.6° | 122.5° |
| O4 | C17 | N5 | C15 | 179.4° | 180.0° |
| O4 | C17 | N5 | C11 | 0.1° | 0.0° |
| C17 | N5 | C15 | C11 | 179.5° | 180.0° |
| C17 | N5 | C11 | C12 | 11.8° | 95.5° |
| C17 | N5 | C11 | N3 | 169.8° | 84.4° |
| C17 | N5 | C15 | H7 | 132.1° | 118.6° |
| C15 | N5 | C11 | C12 | 167.7° | 84.5° |
| C15 | N5 | C11 | N3 | 10.7° | 95.6° |
| N5 | C15 | C16 | H17 | 95.6° | 118.7° |
| N5 | C15 | C16 | H18 | 142.9° | 118.8° |
| N5 | C15 | C18 | H19 | 61.4° | 174.4° |
| N5 | C11 | C12 | N3 | 178.5° | 179.9° |
| N5 | C11 | C12 | N4 | 178.7° | 179.7° |
| N5 | C11 | N3 | C10 | 178.8° | 179.8° |
| C11 | N5 | C15 | H7 | 48.4° | 61.4° |
| N5 | C11 | C12 | H14 | 1.3° | 0.3° |
| C11 | C12 | N4 | H14 | 180.0° | 180.0° |
| C12 | C11 | N3 | C10 | 0.1° | 0.3° |
| C11 | C12 | N4 | C10 | 0.2° | 0.6° |
| C11 | C12 | N4 | C13 | 178.7° | 178.7° |
| N3 | C11 | C12 | N4 | 0.2° | 0.3° |
| C11 | N3 | C10 | N4 | 0.0° | 0.7° |
| C11 | N3 | C10 | C7 | 179.2° | 179.1° |
| N3 | C11 | C12 | H14 | 179.8° | 179.7° |
| C12 | N4 | C10 | N3 | 0.1° | 0.8° |
| C12 | N4 | C10 | C13 | 178.7° | 179.4° |
| C12 | N4 | C10 | C7 | 179.2° | 178.9° |
| C12 | N4 | C13 | C14 | 153.8° | 111.1° |
| C12 | N4 | C13 | H5 | 85.8° | 128.6° |
| C12 | N4 | C13 | H6 | 33.4° | 9.1° |
| N3 | C10 | N4 | C7 | 179.1° | 179.8° |
| N3 | C10 | N4 | C13 | 178.6° | 178.5° |
| N3 | C10 | C7 | C8 | 6.4° | 47.0° |
| N3 | C10 | C7 | C6 | 173.7° | 135.8° |
| C10 | N4 | C13 | C14 | 24.8° | 69.7° |
| N4 | C10 | C7 | C8 | 172.6° | 133.3° |
| N4 | C10 | C7 | C6 | 7.3° | 43.9° |
| C10 | N4 | C13 | H5 | 95.6° | 50.6° |
| C10 | N4 | C13 | H6 | 145.1° | 170.1° |
| C10 | N4 | C12 | H14 | 179.8° | 179.4° |
| C13 | N4 | C10 | C7 | 0.5° | 1.7° |
| N4 | C13 | C14 | H5 | 120.4° | 120.2° |
| N4 | C13 | C14 | H6 | 120.4° | 120.2° |
| N4 | C13 | C14 | O2 | 71.2° | 43.2° |
| N4 | C13 | H5 | H6 | 118.8° | 119.6° |
| C13 | N4 | C12 | H14 | 1.3° | 1.3° |
| N4 | C13 | C14 | H15 | 169.3° | 163.5° |
| N4 | C13 | C14 | H16 | 48.3° | 77.1° |
| C10 | C7 | C8 | C6 | 179.9° | 177.1° |
| C10 | C7 | C8 | C9 | 178.8° | 175.2° |
| C10 | C7 | C6 | O2 | 2.1° | 6.0° |
| C10 | C7 | C6 | C5 | 176.5° | 174.5° |
| C10 | C7 | C8 | H4 | 1.2° | 4.8° |
| C13 | C14 | O2 | H15 | 119.5° | 120.2° |
| C13 | C14 | O2 | H16 | 119.5° | 120.4° |
| C13 | C14 | O2 | C6 | 97.5° | 45.3° |
| C14 | C13 | H5 | H6 | 118.9° | 119.7° |
| C13 | C14 | H15 | H16 | 121.5° | 119.4° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 1.3° | 0.0° |
| C8 | C7 | C6 | O2 | 178.0° | 176.7° |
| C8 | C7 | C6 | C5 | 3.6° | 2.8° |
| C7 | C8 | C9 | H13 | 178.7° | 179.9° |
| C9 | C8 | C7 | C6 | 1.3° | 1.9° |
| C8 | C9 | C4 | H13 | 180.0° | 179.9° |
| C8 | C9 | C4 | C5 | 3.4° | 1.0° |
| C8 | C9 | C4 | N2 | 179.8° | 179.0° |
| C7 | C6 | O2 | C14 | 54.8° | 79.1° |
| C7 | C6 | O2 | C5 | 174.5° | 179.5° |
| C7 | C6 | C5 | C4 | 5.9° | 1.8° |
| C7 | C6 | C5 | H3 | 174.1° | 178.2° |
| C6 | C7 | C8 | H4 | 178.7° | 178.1° |
| C9 | C4 | C5 | C6 | 5.7° | 0.1° |
| C9 | C4 | C5 | N2 | 176.9° | 180.0° |
| C9 | C4 | N2 | C2 | 11.6° | 0.0° |
| C9 | C4 | C5 | H3 | 174.3° | 179.9° |
| C4 | C9 | C8 | H4 | 178.7° | 180.0° |
| C9 | C4 | N2 | H12 | 111.0° | 180.0° |
| C14 | O2 | C6 | C5 | 130.7° | 101.4° |
| O2 | C14 | C13 | H5 | 49.2° | 77.0° |
| O2 | C14 | C13 | H6 | 168.5° | 163.4° |
| O2 | C14 | H15 | H16 | 121.4° | 119.4° |
| O2 | C6 | C5 | C4 | 179.6° | 177.7° |
| O2 | C6 | C5 | H3 | 0.4° | 2.3° |
| C6 | O2 | C14 | H15 | 142.9° | 75.0° |
| C6 | O2 | C14 | H16 | 22.0° | 165.7° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | N2 | 177.4° | 180.0° |
| C5 | C4 | N2 | C2 | 171.6° | 180.0° |
| C5 | C4 | N2 | H12 | 65.8° | 0.0° |
| C5 | C4 | C9 | H13 | 176.6° | 179.1° |
| C4 | N2 | C2 | C1 | 87.4° | 85.0° |
| C4 | N2 | C2 | C3 | 41.2° | 155.0° |
| C4 | N2 | C2 | H12 | 122.6° | 180.0° |
| N2 | C4 | C5 | H3 | 2.6° | 0.1° |
| C4 | N2 | C2 | H11 | 157.6° | 35.0° |
| N2 | C4 | C9 | H13 | 0.2° | 0.9° |
| O1 | C3 | C2 | C1 | 2.0° | 120.0° |
| O1 | C3 | C2 | N1 | 179.8° | 180.0° |
| O1 | C3 | C2 | N2 | 126.7° | 0.0° |
| O1 | C3 | N1 | H1 | 0.0° | 180.0° |
| O1 | C3 | N1 | H2 | 180.0° | 0.3° |
| O1 | C3 | C2 | H11 | 116.3° | 120.0° |
| C1 | C2 | C3 | N2 | 128.7° | 120.0° |
| C1 | C2 | C3 | H11 | 114.3° | 120.0° |
| C1 | C2 | C3 | N1 | 177.9° | 60.0° |
| C1 | C2 | N2 | H11 | 115.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.1° |
| C2 | C1 | H8 | H10 | 120.0° | 119.9° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | N2 | H12 | 35.1° | 95.0° |
| C3 | C2 | N2 | H11 | 116.5° | 120.0° |
| C2 | C3 | N1 | H1 | 179.9° | 0.0° |
| C2 | C3 | N1 | H2 | 0.2° | 179.7° |
| C3 | C2 | C1 | H8 | 180.0° | 60.0° |
| C3 | C2 | C1 | H9 | 60.0° | 180.0° |
| C3 | C2 | C1 | H10 | 60.0° | 59.9° |
| C3 | C2 | N2 | H12 | 163.7° | 25.0° |
| N1 | C3 | C2 | N2 | 53.4° | 180.0° |
| C3 | N1 | H1 | H2 | 180.0° | 179.7° |
| N1 | C3 | C2 | H11 | 63.6° | 60.0° |
| N2 | C2 | C1 | H8 | 49.7° | 60.0° |
| N2 | C2 | C1 | H9 | 169.7° | 60.0° |
| N2 | C2 | C1 | H10 | 70.3° | 179.9° |
| H4 | C8 | C9 | H13 | 1.3° | 0.1° |
| H5 | C13 | C14 | H15 | 70.3° | 43.3° |
| H5 | C13 | C14 | H16 | 168.7° | 162.7° |
| H6 | C13 | C14 | H15 | 49.0° | 76.3° |
| H6 | C13 | C14 | H16 | 72.0° | 43.1° |
| H7 | C15 | C16 | H17 | 22.8° | 122.8° |
| H7 | C15 | C16 | H18 | 98.8° | 0.2° |
| H7 | C15 | C18 | H19 | 63.2° | 62.9° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H8 | C1 | C2 | H11 | 65.8° | 180.0° |
| H9 | C1 | C2 | H11 | 54.2° | 59.9° |
| H10 | C1 | C2 | H11 | 174.2° | 60.1° |
| H11 | C2 | N2 | H12 | 79.8° | 145.0° |
