HML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F19 | C16 | sing | 1.40Å | 1.36Å | |
| C16 | F18 | sing | 1.40Å | 1.36Å | |
| C16 | F17 | sing | 1.40Å | 1.37Å | |
| C16 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.54Å | |
| C09 | N03 | sing | 1.46Å | 1.46Å | |
| N03 | C02 | sing | 1.35Å | 1.32Å | Aromatic |
| N03 | C04 | sing | 1.37Å | 1.33Å | Aromatic |
| C02 | C01 | doub | 1.36Å | 1.39Å | Aromatic |
| O07 | C06 | doub | 1.22Å | 1.27Å | |
| C04 | C06 | sing | 1.47Å | 1.52Å | |
| C04 | N05 | doub | 1.32Å | 1.33Å | Aromatic |
| C06 | O08 | sing | 1.35Å | 1.26Å | |
| C01 | N05 | sing | 1.33Å | 1.32Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| O08 | H7 | sing | 0.97Å | 0.95Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F19 | C16 | F18 | 108.0° | 109.5° |
| F19 | C16 | F17 | 109.5° | 109.5° |
| F19 | C16 | C13 | 109.9° | 109.5° |
| F18 | C16 | F17 | 107.8° | 109.5° |
| F18 | C16 | C13 | 111.5° | 109.5° |
| F17 | C16 | C13 | 110.0° | 109.5° |
| C16 | C13 | C12 | 120.7° | 120.0° |
| C16 | C13 | C14 | 120.8° | 120.0° |
| C13 | C12 | C11 | 121.0° | 120.0° |
| C12 | C13 | C14 | 118.5° | 120.0° |
| C13 | C12 | H2 | 119.5° | 120.0° |
| C12 | C11 | C10 | 120.3° | 120.0° |
| C12 | C11 | H1 | 119.8° | 120.0° |
| C11 | C12 | H2 | 119.5° | 119.9° |
| C13 | C14 | C15 | 120.6° | 120.0° |
| C13 | C14 | H3 | 119.7° | 120.0° |
| C11 | C10 | C15 | 118.6° | 120.0° |
| C11 | C10 | C09 | 120.6° | 120.0° |
| C10 | C11 | H1 | 119.9° | 120.0° |
| C14 | C15 | C10 | 120.9° | 120.0° |
| C15 | C14 | H3 | 119.7° | 120.0° |
| C14 | C15 | H4 | 119.5° | 120.0° |
| C15 | C10 | C09 | 120.8° | 120.0° |
| C10 | C15 | H4 | 119.5° | 120.0° |
| C10 | C09 | N03 | 110.1° | 109.4° |
| C10 | C09 | H8 | 109.3° | 109.5° |
| C10 | C09 | H9 | 109.3° | 109.5° |
| C09 | N03 | C02 | 125.1° | 126.5° |
| C09 | N03 | C04 | 127.4° | 126.5° |
| N03 | C09 | H8 | 109.3° | 109.5° |
| N03 | C09 | H9 | 109.3° | 109.5° |
| C02 | N03 | C04 | 107.6° | 107.1° |
| N03 | C02 | C01 | 107.8° | 107.2° |
| N03 | C02 | H6 | 126.1° | 126.4° |
| N03 | C04 | C06 | 127.5° | 125.8° |
| N03 | C04 | N05 | 109.6° | 108.3° |
| C02 | C01 | N05 | 106.5° | 108.3° |
| C02 | C01 | H5 | 126.7° | 125.8° |
| C01 | C02 | H6 | 126.1° | 126.4° |
| O07 | C06 | C04 | 121.2° | 120.0° |
| O07 | C06 | O08 | 121.0° | 120.0° |
| C06 | C04 | N05 | 122.9° | 125.9° |
| C04 | C06 | O08 | 117.7° | 120.0° |
| C04 | N05 | C01 | 108.5° | 109.1° |
| C06 | O08 | H7 | 109.5° | 117.0° |
| N05 | C01 | H5 | 126.7° | 125.8° |
| H8 | C09 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F19 | C16 | F18 | F17 | 118.3° | 120.0° |
| F19 | C16 | F18 | C13 | 120.9° | 120.0° |
| F19 | C16 | F17 | C13 | 121.0° | 120.0° |
| F19 | C16 | C13 | C12 | 43.6° | 150.0° |
| F19 | C16 | C13 | C14 | 135.5° | 30.0° |
| F18 | C16 | F17 | C13 | 121.8° | 120.0° |
| F18 | C16 | C13 | C12 | 163.4° | 90.0° |
| F18 | C16 | C13 | C14 | 15.8° | 90.0° |
| F17 | C16 | C13 | C12 | 77.1° | 30.0° |
| F17 | C16 | C13 | C14 | 103.7° | 150.0° |
| C16 | C13 | C12 | C14 | 179.2° | 180.0° |
| C16 | C13 | C12 | C11 | 179.9° | 179.9° |
| C16 | C13 | C14 | C15 | 179.9° | 179.9° |
| C16 | C13 | C12 | H2 | 0.1° | 0.0° |
| C16 | C13 | C14 | H3 | 0.1° | 0.1° |
| C13 | C12 | C11 | H2 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C13 | C14 | C15 | 0.7° | 0.0° |
| C13 | C12 | C11 | H1 | 179.6° | 180.0° |
| C12 | C13 | C14 | H3 | 179.3° | 180.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.0° |
| C12 | C11 | C10 | H1 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 0.2° | 0.0° |
| C12 | C11 | C10 | C09 | 179.8° | 179.7° |
| C13 | C14 | C15 | H3 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.5° | 0.1° |
| C14 | C13 | C12 | H2 | 179.3° | 180.0° |
| C13 | C14 | C15 | H4 | 179.5° | 179.8° |
| C11 | C10 | C15 | C14 | 0.2° | 0.1° |
| C11 | C10 | C15 | C09 | 179.7° | 179.8° |
| C11 | C10 | C09 | N03 | 165.7° | 95.7° |
| C10 | C11 | C12 | H2 | 179.6° | 180.0° |
| C11 | C10 | C15 | H4 | 179.8° | 179.8° |
| C11 | C10 | C09 | H8 | 45.7° | 24.3° |
| C11 | C10 | C09 | H9 | 74.2° | 144.3° |
| C14 | C15 | C10 | H4 | 180.0° | 179.7° |
| C14 | C15 | C10 | C09 | 179.9° | 179.7° |
| C15 | C10 | C09 | N03 | 13.9° | 84.1° |
| C15 | C10 | C11 | H1 | 179.9° | 180.0° |
| C10 | C15 | C14 | H3 | 179.6° | 180.0° |
| C15 | C10 | C09 | H8 | 134.0° | 155.9° |
| C15 | C10 | C09 | H9 | 106.2° | 35.9° |
| C10 | C09 | N03 | H8 | 120.1° | 120.0° |
| C10 | C09 | N03 | H9 | 120.1° | 120.0° |
| C10 | C09 | N03 | C02 | 98.0° | 92.1° |
| C10 | C09 | N03 | C04 | 80.7° | 87.9° |
| C09 | C10 | C11 | H1 | 0.2° | 0.2° |
| C09 | C10 | C15 | H4 | 0.1° | 0.0° |
| C10 | C09 | H8 | H9 | 119.7° | 120.0° |
| C09 | N03 | C02 | C04 | 179.0° | 180.0° |
| C09 | N03 | C02 | C01 | 179.3° | 180.0° |
| C09 | N03 | C04 | C06 | 0.9° | 0.0° |
| C09 | N03 | C04 | N05 | 179.4° | 180.0° |
| C09 | N03 | C02 | H6 | 0.7° | 0.0° |
| N03 | C09 | H8 | H9 | 119.7° | 120.0° |
| N03 | C02 | C01 | H6 | 180.0° | 180.0° |
| C02 | N03 | C04 | C06 | 179.9° | 180.0° |
| C02 | N03 | C04 | N05 | 0.4° | 0.0° |
| N03 | C02 | C01 | N05 | 0.1° | 0.0° |
| N03 | C02 | C01 | H5 | 179.9° | 179.7° |
| C02 | N03 | C09 | H8 | 141.9° | 147.9° |
| C02 | N03 | C09 | H9 | 22.1° | 27.9° |
| C04 | N03 | C02 | C01 | 0.3° | 0.0° |
| N03 | C04 | C06 | O07 | 10.6° | 5.4° |
| N03 | C04 | C06 | N05 | 179.7° | 180.0° |
| N03 | C04 | C06 | O08 | 169.7° | 174.6° |
| N03 | C04 | N05 | C01 | 0.4° | 0.0° |
| C04 | N03 | C02 | H6 | 179.7° | 180.0° |
| C04 | N03 | C09 | H8 | 39.3° | 32.1° |
| C04 | N03 | C09 | H9 | 159.2° | 152.1° |
| C02 | C01 | N05 | C04 | 0.1° | 0.0° |
| C02 | C01 | N05 | H5 | 180.0° | 179.7° |
| O07 | C06 | C04 | O08 | 179.6° | 180.0° |
| O07 | C06 | C04 | N05 | 169.0° | 174.7° |
| O07 | C06 | O08 | H7 | 0.0° | 0.0° |
| C06 | C04 | N05 | C01 | 179.9° | 180.0° |
| C04 | C06 | O08 | H7 | 179.7° | 180.0° |
| N05 | C04 | C06 | O08 | 10.6° | 5.4° |
| C04 | N05 | C01 | H5 | 179.8° | 179.7° |
| N05 | C01 | C02 | H6 | 179.9° | 180.0° |
| H1 | C11 | C12 | H2 | 0.4° | 0.1° |
| H3 | C14 | C15 | H4 | 0.4° | 0.3° |
| H5 | C01 | C02 | H6 | 0.1° | 0.2° |
