FVY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F18 | C17 | sing | 1.35Å | 1.34Å | |
| C16 | C17 | doub | 1.38Å | 1.51Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.52Å | Aromatic |
| C17 | C19 | sing | 1.39Å | 1.52Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.51Å | Aromatic |
| N01 | C02 | sing | 1.38Å | 1.41Å | |
| C19 | CL20 | sing | 1.74Å | 1.73Å | |
| C19 | C21 | doub | 1.38Å | 1.51Å | Aromatic |
| C14 | C21 | sing | 1.38Å | 1.51Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| C02 | N12 | sing | 1.36Å | 1.37Å | Aromatic |
| C02 | N03 | doub | 1.31Å | 1.38Å | Aromatic |
| C13 | N12 | sing | 1.47Å | 1.44Å | |
| N12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| N03 | C04 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.58Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.57Å | Aromatic |
| C10 | C08 | doub | 1.38Å | 1.50Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.49Å | Aromatic |
| C08 | C06 | sing | 1.39Å | 1.47Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.54Å | |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| N01 | H6 | sing | 0.97Å | 1.00Å | |
| N01 | H7 | sing | 0.97Å | 1.00Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F18 | C17 | C16 | 119.9° | 120.0° |
| F18 | C17 | C19 | 120.2° | 120.0° |
| C17 | C16 | C15 | 119.3° | 120.0° |
| C16 | C17 | C19 | 119.9° | 120.0° |
| C17 | C16 | H15 | 120.3° | 120.0° |
| C16 | C15 | C14 | 120.5° | 120.1° |
| C16 | C15 | H4 | 119.7° | 120.0° |
| C15 | C16 | H15 | 120.4° | 120.0° |
| C17 | C19 | CL20 | 120.6° | 120.0° |
| C17 | C19 | C21 | 121.0° | 119.9° |
| C15 | C14 | C21 | 120.4° | 120.1° |
| C15 | C14 | C13 | 120.5° | 120.0° |
| C14 | C15 | H4 | 119.8° | 120.0° |
| N01 | C02 | N12 | 126.9° | 125.1° |
| N01 | C02 | N03 | 125.3° | 125.0° |
| C02 | N01 | H6 | 109.5° | 120.0° |
| C02 | N01 | H7 | 109.5° | 120.0° |
| CL20 | C19 | C21 | 118.4° | 120.0° |
| C19 | C21 | C14 | 118.9° | 120.0° |
| C19 | C21 | H5 | 120.6° | 120.0° |
| C21 | C14 | C13 | 119.1° | 120.0° |
| C14 | C21 | H5 | 120.5° | 120.0° |
| C14 | C13 | N12 | 107.2° | 109.4° |
| C14 | C13 | H2 | 110.0° | 109.5° |
| C14 | C13 | H3 | 110.0° | 109.5° |
| N12 | C02 | N03 | 107.8° | 109.9° |
| C02 | N12 | C13 | 126.5° | 126.3° |
| C02 | N12 | C11 | 108.6° | 107.3° |
| C02 | N03 | C04 | 107.7° | 109.6° |
| C13 | N12 | C11 | 124.9° | 126.4° |
| N12 | C13 | H2 | 110.0° | 109.5° |
| N12 | C13 | H3 | 110.0° | 109.5° |
| N12 | C11 | C04 | 107.2° | 106.1° |
| N12 | C11 | C10 | 131.6° | 133.9° |
| N03 | C04 | C11 | 108.7° | 107.1° |
| N03 | C04 | C05 | 131.3° | 133.4° |
| C04 | C11 | C10 | 121.2° | 120.0° |
| C11 | C04 | C05 | 120.0° | 119.5° |
| C11 | C10 | C08 | 118.8° | 119.9° |
| C11 | C10 | H1 | 120.6° | 120.1° |
| C04 | C05 | C06 | 119.2° | 119.8° |
| C04 | C05 | H8 | 120.4° | 120.1° |
| C10 | C08 | C06 | 119.6° | 120.4° |
| C10 | C08 | C09 | 119.3° | 119.8° |
| C08 | C10 | H1 | 120.6° | 120.1° |
| C05 | C06 | C08 | 121.1° | 120.5° |
| C05 | C06 | C07 | 117.0° | 119.8° |
| C06 | C05 | H8 | 120.4° | 120.1° |
| C06 | C08 | C09 | 121.0° | 119.8° |
| C08 | C06 | C07 | 121.9° | 119.7° |
| C08 | C09 | H12 | 109.5° | 109.5° |
| C08 | C09 | H13 | 109.5° | 109.4° |
| C08 | C09 | H14 | 109.5° | 109.5° |
| C06 | C07 | H9 | 109.5° | 109.5° |
| C06 | C07 | H10 | 109.5° | 109.5° |
| C06 | C07 | H11 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H6 | N01 | H7 | 109.4° | 120.0° |
| H9 | C07 | H10 | 109.5° | 109.5° |
| H9 | C07 | H11 | 109.5° | 109.4° |
| H10 | C07 | H11 | 109.4° | 109.5° |
| H12 | C09 | H13 | 109.5° | 109.5° |
| H12 | C09 | H14 | 109.5° | 109.5° |
| H13 | C09 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F18 | C17 | C16 | C19 | 179.9° | 179.8° |
| F18 | C17 | C16 | C15 | 179.4° | 179.8° |
| F18 | C17 | C19 | CL20 | 0.4° | 0.2° |
| F18 | C17 | C19 | C21 | 179.9° | 180.0° |
| F18 | C17 | C16 | H15 | 0.6° | 0.2° |
| C17 | C16 | C15 | H15 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.8° | 0.0° |
| C16 | C17 | C19 | CL20 | 179.6° | 180.0° |
| C16 | C17 | C19 | C21 | 0.2° | 0.1° |
| C17 | C16 | C15 | H4 | 179.2° | 179.7° |
| C15 | C16 | C17 | C19 | 0.5° | 0.1° |
| C16 | C15 | C14 | H4 | 180.0° | 179.7° |
| C16 | C15 | C14 | C21 | 0.4° | 0.3° |
| C16 | C15 | C14 | C13 | 179.5° | 179.8° |
| C17 | C19 | CL20 | C21 | 179.7° | 179.9° |
| C17 | C19 | C21 | C14 | 0.6° | 0.4° |
| C17 | C19 | C21 | H5 | 179.5° | 180.0° |
| C19 | C17 | C16 | H15 | 179.5° | 180.0° |
| C15 | C14 | C21 | C19 | 0.3° | 0.5° |
| C15 | C14 | C21 | C13 | 180.0° | 180.0° |
| C15 | C14 | C13 | N12 | 146.2° | 90.0° |
| C15 | C14 | C13 | H2 | 94.1° | 30.0° |
| C15 | C14 | C13 | H3 | 26.6° | 150.0° |
| C15 | C14 | C21 | H5 | 179.8° | 179.9° |
| C14 | C15 | C16 | H15 | 179.2° | 180.0° |
| N01 | C02 | N12 | N03 | 179.6° | 180.0° |
| N01 | C02 | N12 | C13 | 0.5° | 0.0° |
| N01 | C02 | N12 | C11 | 179.9° | 180.0° |
| N01 | C02 | N03 | C04 | 179.9° | 180.0° |
| C02 | N01 | H6 | H7 | 120.0° | 180.0° |
| CL20 | C19 | C21 | C14 | 179.2° | 179.7° |
| CL20 | C19 | C21 | H5 | 0.8° | 0.1° |
| C19 | C21 | C14 | H5 | 180.0° | 179.6° |
| C19 | C21 | C14 | C13 | 179.8° | 179.6° |
| C21 | C14 | C13 | N12 | 33.8° | 90.0° |
| C21 | C14 | C13 | H2 | 85.8° | 150.0° |
| C21 | C14 | C13 | H3 | 153.5° | 30.0° |
| C21 | C14 | C15 | H4 | 179.6° | 180.0° |
| C14 | C13 | N12 | C02 | 81.5° | 90.0° |
| C14 | C13 | N12 | H2 | 119.7° | 120.0° |
| C14 | C13 | N12 | H3 | 119.6° | 120.0° |
| C14 | C13 | N12 | C11 | 97.8° | 90.0° |
| C14 | C13 | H2 | H3 | 121.0° | 120.0° |
| C13 | C14 | C15 | H4 | 0.5° | 0.0° |
| C13 | C14 | C21 | H5 | 0.2° | 0.0° |
| C02 | N12 | C13 | C11 | 179.3° | 179.9° |
| N12 | C02 | N03 | C04 | 0.4° | 0.0° |
| C02 | N12 | C11 | C04 | 0.2° | 0.0° |
| C02 | N12 | C11 | C10 | 180.0° | 180.0° |
| C02 | N12 | C13 | H2 | 158.8° | 30.0° |
| C02 | N12 | C13 | H3 | 38.1° | 150.0° |
| N12 | C02 | N01 | H6 | 179.6° | 0.0° |
| N12 | C02 | N01 | H7 | 59.6° | 180.0° |
| N03 | C02 | N12 | C13 | 179.8° | 180.0° |
| N03 | C02 | N12 | C11 | 0.4° | 0.0° |
| C02 | N03 | C04 | C11 | 0.3° | 0.0° |
| C02 | N03 | C04 | C05 | 179.7° | 179.9° |
| N03 | C02 | N01 | H6 | 0.0° | 180.0° |
| N03 | C02 | N01 | H7 | 120.0° | 0.0° |
| C13 | N12 | C11 | C04 | 179.7° | 180.0° |
| C13 | N12 | C11 | C10 | 0.5° | 0.0° |
| N12 | C13 | H2 | H3 | 121.0° | 120.0° |
| N12 | C11 | C04 | N03 | 0.0° | 0.0° |
| N12 | C11 | C04 | C10 | 179.8° | 180.0° |
| N12 | C11 | C04 | C05 | 179.9° | 179.9° |
| N12 | C11 | C10 | C08 | 179.9° | 180.0° |
| N12 | C11 | C10 | H1 | 0.0° | 0.3° |
| C11 | N12 | C13 | H2 | 21.8° | 150.0° |
| C11 | N12 | C13 | H3 | 142.6° | 29.9° |
| N03 | C04 | C11 | C05 | 179.9° | 179.9° |
| N03 | C04 | C11 | C10 | 179.8° | 180.0° |
| N03 | C04 | C05 | C06 | 179.9° | 179.7° |
| N03 | C04 | C05 | H8 | 0.2° | 0.1° |
| C04 | C11 | C10 | C08 | 0.2° | 0.0° |
| C11 | C04 | C05 | C06 | 0.2° | 0.2° |
| C04 | C11 | C10 | H1 | 179.8° | 179.7° |
| C11 | C04 | C05 | H8 | 179.8° | 180.0° |
| C10 | C11 | C04 | C05 | 0.2° | 0.0° |
| C11 | C10 | C08 | H1 | 180.0° | 179.7° |
| C11 | C10 | C08 | C06 | 0.0° | 0.3° |
| C11 | C10 | C08 | C09 | 179.9° | 179.7° |
| C04 | C05 | C06 | H8 | 180.0° | 179.9° |
| C04 | C05 | C06 | C08 | 0.0° | 0.5° |
| C04 | C05 | C06 | C07 | 179.8° | 180.0° |
| C10 | C08 | C06 | C05 | 0.0° | 0.5° |
| C10 | C08 | C06 | C09 | 180.0° | 180.0° |
| C10 | C08 | C06 | C07 | 179.9° | 180.0° |
| C10 | C08 | C09 | H12 | 90.0° | 90.0° |
| C10 | C08 | C09 | H13 | 150.0° | 150.0° |
| C10 | C08 | C09 | H14 | 30.0° | 30.0° |
| C05 | C06 | C08 | C07 | 179.8° | 179.5° |
| C05 | C06 | C08 | C09 | 180.0° | 179.5° |
| C05 | C06 | C07 | H9 | 90.1° | 89.9° |
| C05 | C06 | C07 | H10 | 149.9° | 150.1° |
| C05 | C06 | C07 | H11 | 29.9° | 30.0° |
| C06 | C08 | C10 | H1 | 180.0° | 180.0° |
| C08 | C06 | C05 | H8 | 179.9° | 179.7° |
| C08 | C06 | C07 | H9 | 90.1° | 90.6° |
| C08 | C06 | C07 | H10 | 29.9° | 29.4° |
| C08 | C06 | C07 | H11 | 149.9° | 149.5° |
| C06 | C08 | C09 | H12 | 90.0° | 90.0° |
| C06 | C08 | C09 | H13 | 30.0° | 30.0° |
| C06 | C08 | C09 | H14 | 150.0° | 150.0° |
| C09 | C08 | C06 | C07 | 0.2° | 0.0° |
| C09 | C08 | C10 | H1 | 0.1° | 0.0° |
| C08 | C09 | H12 | H13 | 120.0° | 120.0° |
| C08 | C09 | H12 | H14 | 120.0° | 120.0° |
| C08 | C09 | H13 | H14 | 120.0° | 120.0° |
| C07 | C06 | C05 | H8 | 0.2° | 0.2° |
| C06 | C07 | H9 | H10 | 120.0° | 120.0° |
| C06 | C07 | H9 | H11 | 120.0° | 120.0° |
| C06 | C07 | H10 | H11 | 120.0° | 120.0° |
| H4 | C15 | C16 | H15 | 0.8° | 0.3° |
| H9 | C07 | H10 | H11 | 120.0° | 120.0° |
| H12 | C09 | H13 | H14 | 120.0° | 120.0° |
