MMW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C16 | sing | 1.40Å | 1.33Å | |
| F | C16 | sing | 1.40Å | 1.33Å | |
| C16 | C14 | sing | 1.51Å | 1.49Å | |
| C16 | F2 | sing | 1.40Å | 1.33Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| O | C8 | doub | 1.22Å | 1.24Å | |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N4 | sing | 1.40Å | 1.41Å | |
| N4 | C9 | sing | 1.38Å | 1.36Å | |
| N3 | C8 | sing | 1.35Å | 1.33Å | |
| C8 | C7 | sing | 1.47Å | 1.50Å | |
| C9 | C7 | doub | 1.41Å | 1.42Å | Aromatic |
| C9 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| N5 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C6 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.35Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C | C4 | sing | 1.53Å | 1.52Å | |
| C | N | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C16 | F | 106.4° | 109.5° |
| F1 | C16 | C14 | 112.7° | 109.5° |
| F1 | C16 | F2 | 105.9° | 109.5° |
| F | C16 | C14 | 112.8° | 109.5° |
| F | C16 | F2 | 106.2° | 109.4° |
| C14 | C16 | F2 | 112.4° | 109.4° |
| C16 | C14 | C13 | 120.7° | 120.0° |
| C16 | C14 | C15 | 119.7° | 120.0° |
| C13 | C14 | C15 | 119.5° | 120.1° |
| C14 | C13 | C12 | 120.5° | 120.1° |
| C14 | C13 | H15 | 119.8° | 119.9° |
| C14 | C15 | C10 | 120.2° | 120.0° |
| C14 | C15 | H16 | 119.9° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.1° |
| C13 | C12 | H14 | 119.9° | 119.9° |
| C12 | C13 | H15 | 119.7° | 119.9° |
| C15 | C10 | C11 | 119.8° | 119.9° |
| C15 | C10 | N4 | 116.0° | 120.1° |
| C10 | C15 | H16 | 119.9° | 120.1° |
| C12 | C11 | C10 | 119.9° | 119.9° |
| C12 | C11 | H13 | 120.1° | 120.0° |
| C11 | C12 | H14 | 119.9° | 120.0° |
| O | C8 | N3 | 122.6° | 120.0° |
| O | C8 | C7 | 119.9° | 120.0° |
| C11 | C10 | N4 | 123.9° | 120.0° |
| C10 | C11 | H13 | 120.0° | 120.1° |
| C10 | N4 | C9 | 135.1° | 120.0° |
| C10 | N4 | H20 | 112.4° | 120.0° |
| N4 | C9 | C7 | 119.5° | 120.6° |
| N4 | C9 | N5 | 118.9° | 120.6° |
| C9 | N4 | H20 | 112.4° | 120.0° |
| N3 | C8 | C7 | 117.5° | 120.0° |
| C8 | N3 | H18 | 120.0° | 120.0° |
| C8 | N3 | H19 | 120.0° | 120.0° |
| C8 | C7 | C9 | 126.2° | 121.0° |
| C8 | C7 | C6 | 119.5° | 120.9° |
| C7 | C9 | N5 | 121.5° | 118.8° |
| C9 | C7 | C6 | 114.3° | 118.2° |
| C9 | N5 | C5 | 116.5° | 120.8° |
| C7 | C6 | N2 | 124.5° | 119.1° |
| C7 | C6 | H17 | 117.7° | 120.5° |
| N5 | C5 | N2 | 126.2° | 122.1° |
| N5 | C5 | N1 | 116.8° | 119.0° |
| C3 | C2 | C1 | 111.0° | 109.3° |
| C2 | C3 | N1 | 110.3° | 109.5° |
| C3 | C2 | H3 | 109.1° | 109.5° |
| C3 | C2 | H4 | 109.1° | 109.6° |
| C2 | C3 | H5 | 109.2° | 109.5° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| C2 | C1 | C | 113.3° | 109.2° |
| C2 | C1 | H1 | 108.5° | 109.5° |
| C2 | C1 | H2 | 108.5° | 109.5° |
| C1 | C2 | H3 | 109.1° | 109.5° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| C6 | N2 | C5 | 115.4° | 121.1° |
| N2 | C6 | H17 | 117.7° | 120.4° |
| N2 | C5 | N1 | 116.8° | 118.9° |
| C5 | N1 | C3 | 123.0° | 111.0° |
| C5 | N1 | C4 | 121.8° | 111.0° |
| C3 | N1 | C4 | 115.1° | 111.2° |
| N1 | C3 | H5 | 109.3° | 109.5° |
| N1 | C3 | H6 | 109.3° | 109.5° |
| N1 | C4 | C | 109.5° | 109.5° |
| N1 | C4 | H7 | 109.5° | 109.5° |
| N1 | C4 | H8 | 109.5° | 109.4° |
| C1 | C | C4 | 109.8° | 109.3° |
| C1 | C | N | 111.2° | 109.5° |
| C | C1 | H1 | 108.5° | 109.6° |
| C | C1 | H2 | 108.5° | 109.5° |
| C1 | C | H12 | 107.6° | 109.5° |
| C4 | C | N | 112.1° | 109.5° |
| C | C4 | H7 | 109.5° | 109.5° |
| C | C4 | H8 | 109.5° | 109.5° |
| C4 | C | H12 | 107.6° | 109.5° |
| C | N | H9 | 109.5° | 111.0° |
| C | N | H10 | 109.4° | 111.0° |
| N | C | H12 | 108.3° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.4° |
| H9 | N | H10 | 109.4° | 111.0° |
| H18 | N3 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C16 | F | C14 | 124.0° | 120.0° |
| F1 | C16 | F | F2 | 112.4° | 120.0° |
| F1 | C16 | C14 | F2 | 119.5° | 120.0° |
| F1 | C16 | C14 | C13 | 130.7° | 120.0° |
| F1 | C16 | C14 | C15 | 52.8° | 60.3° |
| F | C16 | C14 | F2 | 120.0° | 119.9° |
| F | C16 | C14 | C13 | 10.2° | 120.0° |
| F | C16 | C14 | C15 | 173.3° | 59.8° |
| C16 | C14 | C13 | C15 | 176.5° | 179.8° |
| C16 | C14 | C13 | C12 | 175.6° | 180.0° |
| C16 | C14 | C15 | C10 | 174.7° | 179.7° |
| C16 | C14 | C13 | H15 | 4.3° | 0.0° |
| C16 | C14 | C15 | H16 | 5.2° | 0.3° |
| F2 | C16 | C14 | C13 | 109.8° | 0.1° |
| F2 | C16 | C14 | C15 | 66.7° | 179.7° |
| C14 | C13 | C12 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 1.8° | 0.5° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C14 | C13 | C12 | H14 | 179.7° | 180.0° |
| C13 | C14 | C15 | H16 | 178.2° | 179.9° |
| C15 | C14 | C13 | C12 | 0.9° | 0.2° |
| C14 | C15 | C10 | H16 | 180.0° | 179.4° |
| C14 | C15 | C10 | C11 | 1.6° | 0.6° |
| C14 | C15 | C10 | N4 | 173.2° | 179.7° |
| C15 | C14 | C13 | H15 | 179.1° | 179.7° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C13 | C12 | C11 | H13 | 179.4° | 180.0° |
| C15 | C10 | C11 | C12 | 0.4° | 0.3° |
| C15 | C10 | C11 | N4 | 174.4° | 179.7° |
| C15 | C10 | N4 | C9 | 167.6° | 146.8° |
| C15 | C10 | C11 | H13 | 179.6° | 179.7° |
| C15 | C10 | N4 | H20 | 12.4° | 33.2° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C12 | C11 | C10 | N4 | 174.0° | 180.0° |
| C11 | C12 | C13 | H15 | 179.7° | 180.0° |
| O | C8 | N3 | C7 | 179.9° | 179.9° |
| O | C8 | C7 | C9 | 22.8° | 6.2° |
| O | C8 | C7 | C6 | 157.5° | 174.4° |
| O | C8 | N3 | H18 | 0.0° | 0.1° |
| O | C8 | N3 | H19 | 180.0° | 179.9° |
| C11 | C10 | N4 | C9 | 7.0° | 33.5° |
| C10 | C11 | C12 | H14 | 179.4° | 180.0° |
| C11 | C10 | C15 | H16 | 178.4° | 179.9° |
| C11 | C10 | N4 | H20 | 173.0° | 146.5° |
| C10 | N4 | C9 | H20 | 180.0° | 180.0° |
| C10 | N4 | C9 | C7 | 176.5° | 173.1° |
| C10 | N4 | C9 | N5 | 6.2° | 7.2° |
| N4 | C10 | C11 | H13 | 6.0° | 0.0° |
| N4 | C10 | C15 | H16 | 6.8° | 0.3° |
| N4 | C9 | C7 | C8 | 16.4° | 0.5° |
| N4 | C9 | C7 | N5 | 177.3° | 179.7° |
| N4 | C9 | C7 | C6 | 163.9° | 180.0° |
| N4 | C9 | N5 | C5 | 164.1° | 179.8° |
| N3 | C8 | C7 | C9 | 157.3° | 173.8° |
| N3 | C8 | C7 | C6 | 22.4° | 5.7° |
| C8 | N3 | H18 | H19 | 180.0° | 180.0° |
| C8 | C7 | C9 | C6 | 179.7° | 179.5° |
| C8 | C7 | C9 | N5 | 166.3° | 179.8° |
| C8 | C7 | C6 | N2 | 175.5° | 180.0° |
| C8 | C7 | C6 | H17 | 4.6° | 0.6° |
| C7 | C8 | N3 | H18 | 179.9° | 180.0° |
| C7 | C8 | N3 | H19 | 0.1° | 0.0° |
| C7 | C9 | N5 | C5 | 13.2° | 0.0° |
| C9 | C7 | C6 | N2 | 4.3° | 0.5° |
| C9 | C7 | C6 | H17 | 175.7° | 180.0° |
| C7 | C9 | N4 | H20 | 3.5° | 6.9° |
| N5 | C9 | C7 | C6 | 13.4° | 0.3° |
| C9 | N5 | C5 | N2 | 3.6° | 0.0° |
| C9 | N5 | C5 | N1 | 179.9° | 179.7° |
| N5 | C9 | N4 | H20 | 173.8° | 172.8° |
| C7 | C6 | N2 | H17 | 180.0° | 179.4° |
| C7 | C6 | N2 | C5 | 4.4° | 0.5° |
| N5 | C5 | N2 | C6 | 5.1° | 0.3° |
| N5 | C5 | N2 | N1 | 176.5° | 179.7° |
| N5 | C5 | N1 | C3 | 2.9° | 55.8° |
| N5 | C5 | N1 | C4 | 172.7° | 180.0° |
| C3 | C2 | C1 | H3 | 120.2° | 119.9° |
| C3 | C2 | C1 | H4 | 120.2° | 120.0° |
| C2 | C3 | N1 | C5 | 118.4° | 174.1° |
| C2 | C3 | N1 | H5 | 120.1° | 120.0° |
| C2 | C3 | N1 | H6 | 120.1° | 120.0° |
| C2 | C3 | N1 | C4 | 57.5° | 61.8° |
| C3 | C2 | C1 | C | 51.2° | 57.7° |
| C3 | C2 | C1 | H1 | 69.4° | 177.6° |
| C3 | C2 | C1 | H2 | 171.7° | 62.3° |
| C3 | C2 | H3 | H4 | 119.3° | 120.2° |
| C2 | C3 | H5 | H6 | 119.6° | 120.0° |
| C1 | C2 | C3 | N1 | 50.9° | 59.2° |
| C2 | C1 | C | H1 | 120.6° | 119.9° |
| C2 | C1 | C | H2 | 120.6° | 119.9° |
| C2 | C1 | C | C4 | 53.1° | 57.6° |
| C2 | C1 | C | N | 177.8° | 62.3° |
| C2 | C1 | H1 | H2 | 118.3° | 120.1° |
| C1 | C2 | H3 | H4 | 119.3° | 120.1° |
| C1 | C2 | C3 | H5 | 171.0° | 60.8° |
| C1 | C2 | C3 | H6 | 69.2° | 179.2° |
| C2 | C1 | C | H12 | 63.7° | 177.6° |
| C6 | N2 | C5 | N1 | 171.4° | 180.0° |
| N2 | C5 | N1 | C3 | 179.8° | 124.0° |
| N2 | C5 | N1 | C4 | 4.1° | 0.3° |
| C5 | N2 | C6 | H17 | 175.6° | 180.0° |
| C5 | N1 | C3 | C4 | 175.9° | 124.1° |
| C5 | N1 | C4 | C | 116.2° | 174.2° |
| C5 | N1 | C3 | H5 | 1.7° | 65.9° |
| C5 | N1 | C3 | H6 | 121.4° | 54.2° |
| C5 | N1 | C4 | H7 | 3.8° | 54.1° |
| C5 | N1 | C4 | H8 | 123.8° | 65.8° |
| C3 | N1 | C4 | C | 59.8° | 61.7° |
| N1 | C3 | C2 | H3 | 171.1° | 179.1° |
| N1 | C3 | C2 | H4 | 69.3° | 60.8° |
| N1 | C3 | H5 | H6 | 119.6° | 120.0° |
| C3 | N1 | C4 | H7 | 179.8° | 178.2° |
| C3 | N1 | C4 | H8 | 60.2° | 58.3° |
| N1 | C4 | C | C1 | 55.1° | 59.2° |
| N1 | C4 | C | H7 | 120.0° | 120.0° |
| N1 | C4 | C | H8 | 120.0° | 120.0° |
| N1 | C4 | C | N | 179.3° | 60.8° |
| C4 | N1 | C3 | H5 | 177.6° | 58.3° |
| C4 | N1 | C3 | H6 | 62.6° | 178.3° |
| N1 | C4 | H7 | H8 | 120.0° | 119.9° |
| N1 | C4 | C | H12 | 61.7° | 179.1° |
| C1 | C | C4 | N | 124.1° | 119.9° |
| C1 | C | C4 | H12 | 116.9° | 120.0° |
| C1 | C | N | H12 | 118.0° | 120.1° |
| C | C1 | H1 | H2 | 118.3° | 120.2° |
| C | C1 | C2 | H3 | 171.4° | 177.6° |
| C | C1 | C2 | H4 | 69.1° | 62.3° |
| C1 | C | C4 | H7 | 175.2° | 179.2° |
| C1 | C | C4 | H8 | 64.9° | 60.8° |
| C1 | C | N | H9 | 180.0° | 180.0° |
| C1 | C | N | H10 | 60.0° | 56.0° |
| C4 | C | N | H12 | 118.6° | 120.1° |
| C4 | C | C1 | H1 | 67.4° | 177.6° |
| C4 | C | C1 | H2 | 173.7° | 62.3° |
| C | C4 | H7 | H8 | 120.0° | 120.0° |
| C4 | C | N | H9 | 56.7° | 60.2° |
| C4 | C | N | H10 | 63.3° | 63.8° |
| N | C | C1 | H1 | 57.3° | 57.6° |
| N | C | C1 | H2 | 61.6° | 177.8° |
| N | C | C4 | H7 | 60.7° | 59.3° |
| N | C | C4 | H8 | 59.3° | 179.3° |
| C | N | H9 | H10 | 120.0° | 124.0° |
| H1 | C1 | C2 | H3 | 50.9° | 62.5° |
| H1 | C1 | C2 | H4 | 170.4° | 57.6° |
| H1 | C1 | C | H12 | 175.7° | 62.5° |
| H2 | C1 | C2 | H3 | 68.0° | 57.6° |
| H2 | C1 | C2 | H4 | 51.5° | 177.7° |
| H2 | C1 | C | H12 | 56.8° | 57.7° |
| H3 | C2 | C3 | H5 | 68.8° | 59.1° |
| H3 | C2 | C3 | H6 | 51.0° | 60.9° |
| H4 | C2 | C3 | H5 | 50.8° | 179.2° |
| H4 | C2 | C3 | H6 | 170.5° | 59.2° |
| H7 | C4 | C | H12 | 58.3° | 60.8° |
| H8 | C4 | C | H12 | 178.3° | 59.2° |
| H9 | N | C | H12 | 62.0° | 59.9° |
| H10 | N | C | H12 | 178.1° | 176.1° |
| H13 | C11 | C12 | H14 | 0.6° | 0.0° |
| H14 | C12 | C13 | H15 | 0.3° | 0.0° |
