XVZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.52Å | |
| F16 | C16 | sing | 1.35Å | 1.35Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| F15 | C15 | sing | 1.35Å | 1.34Å | |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C11 | sing | 1.51Å | 1.52Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.36Å | Aromatic |
| C06 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | N19 | sing | 1.47Å | 1.47Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| N02 | H16 | sing | 0.97Å | 1.00Å | |
| N02 | H17 | sing | 0.97Å | 1.00Å | |
| N19 | H18 | sing | 1.01Å | 1.00Å | |
| N19 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 120.3° | 120.7° |
| C07 | C04 | C05 | 120.3° | 120.8° |
| C04 | C07 | H3 | 109.5° | 109.4° |
| C04 | C07 | H4 | 109.5° | 109.5° |
| C04 | C07 | H5 | 109.5° | 109.5° |
| F16 | C16 | C15 | 118.7° | 120.0° |
| F16 | C16 | C11 | 120.0° | 120.1° |
| C03 | C04 | C05 | 119.4° | 118.5° |
| C04 | C03 | C02 | 119.2° | 119.1° |
| C04 | C03 | H1 | 120.4° | 120.5° |
| C04 | C05 | C06 | 120.1° | 119.4° |
| C04 | C05 | H2 | 119.9° | 120.3° |
| F15 | C15 | C16 | 119.2° | 120.0° |
| F15 | C15 | C14 | 120.5° | 120.0° |
| C03 | C02 | N02 | 119.1° | 119.7° |
| C03 | C02 | N01 | 120.1° | 120.6° |
| C02 | C03 | H1 | 120.4° | 120.4° |
| C05 | C06 | N01 | 118.6° | 120.9° |
| C05 | C06 | C08 | 120.4° | 119.5° |
| C06 | C05 | H2 | 119.9° | 120.3° |
| C15 | C16 | C11 | 121.2° | 119.9° |
| C16 | C15 | C14 | 120.3° | 120.0° |
| C16 | C11 | C09 | 116.1° | 120.0° |
| C16 | C11 | C12 | 119.0° | 120.1° |
| C15 | C14 | C13 | 119.4° | 120.0° |
| C15 | C14 | H11 | 120.3° | 120.0° |
| C11 | C09 | C08 | 119.7° | 109.5° |
| C09 | C11 | C12 | 124.9° | 120.0° |
| C11 | C09 | H8 | 106.9° | 109.5° |
| C11 | C09 | H9 | 106.8° | 109.5° |
| C09 | C08 | C06 | 101.9° | 109.5° |
| C09 | C08 | H6 | 111.3° | 109.5° |
| C09 | C08 | H7 | 111.3° | 109.5° |
| C08 | C09 | H8 | 106.8° | 109.4° |
| C08 | C09 | H9 | 106.9° | 109.5° |
| N02 | C02 | N01 | 120.9° | 119.7° |
| C02 | N02 | H16 | 109.5° | 120.0° |
| C02 | N02 | H17 | 109.5° | 120.0° |
| C02 | N01 | C06 | 122.5° | 121.6° |
| N01 | C06 | C08 | 120.9° | 119.6° |
| C06 | C08 | H6 | 111.3° | 109.4° |
| C06 | C08 | H7 | 111.3° | 109.5° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C11 | C12 | H10 | 120.1° | 119.9° |
| C14 | C13 | C12 | 120.3° | 120.1° |
| C14 | C13 | C17 | 118.3° | 120.0° |
| C13 | C14 | H11 | 120.3° | 120.0° |
| C12 | C13 | C17 | 121.4° | 119.9° |
| C13 | C12 | H10 | 120.1° | 120.0° |
| C13 | C17 | C18 | 109.1° | 109.5° |
| C13 | C17 | H12 | 109.6° | 109.5° |
| C13 | C17 | H13 | 109.6° | 109.5° |
| C17 | C18 | N19 | 109.6° | 109.5° |
| C18 | C17 | H12 | 109.6° | 109.5° |
| C18 | C17 | H13 | 109.6° | 109.4° |
| C17 | C18 | H14 | 109.4° | 109.5° |
| C17 | C18 | H15 | 109.4° | 109.5° |
| N19 | C18 | H14 | 109.5° | 109.5° |
| N19 | C18 | H15 | 109.4° | 109.5° |
| C18 | N19 | H18 | 109.5° | 111.0° |
| C18 | N19 | H19 | 109.5° | 111.0° |
| H3 | C07 | H4 | 109.5° | 109.4° |
| H3 | C07 | H5 | 109.5° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.5° |
| H8 | C09 | H9 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.4° | 109.4° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | N02 | H17 | 109.4° | 120.0° |
| H18 | N19 | H19 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 180.0° | 179.9° |
| C07 | C04 | C03 | C02 | 179.5° | 179.9° |
| C07 | C04 | C05 | C06 | 179.7° | 179.9° |
| C07 | C04 | C03 | H1 | 0.5° | 0.1° |
| C07 | C04 | C05 | H2 | 0.3° | 0.1° |
| C04 | C07 | H3 | H4 | 120.0° | 119.9° |
| C04 | C07 | H3 | H5 | 120.0° | 120.1° |
| C04 | C07 | H4 | H5 | 120.0° | 120.1° |
| F16 | C16 | C15 | F15 | 0.2° | 0.2° |
| F16 | C16 | C15 | C11 | 180.0° | 179.6° |
| F16 | C16 | C15 | C14 | 179.9° | 180.0° |
| F16 | C16 | C11 | C09 | 0.0° | 0.2° |
| F16 | C16 | C11 | C12 | 179.5° | 179.9° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.1° |
| C04 | C03 | C02 | N02 | 179.1° | 179.9° |
| C04 | C03 | C02 | N01 | 0.4° | 0.2° |
| C03 | C04 | C05 | H2 | 179.7° | 180.0° |
| C03 | C04 | C07 | H3 | 90.0° | 90.1° |
| C03 | C04 | C07 | H4 | 150.0° | 150.0° |
| C03 | C04 | C07 | H5 | 30.0° | 30.0° |
| C05 | C04 | C03 | C02 | 0.5° | 0.1° |
| C04 | C05 | C06 | H2 | 180.0° | 180.0° |
| C04 | C05 | C06 | N01 | 1.3° | 0.3° |
| C04 | C05 | C06 | C08 | 178.5° | 180.0° |
| C05 | C04 | C03 | H1 | 179.4° | 180.0° |
| C05 | C04 | C07 | H3 | 90.0° | 90.0° |
| C05 | C04 | C07 | H4 | 30.0° | 29.9° |
| C05 | C04 | C07 | H5 | 150.0° | 149.9° |
| F15 | C15 | C16 | C14 | 179.7° | 179.8° |
| F15 | C15 | C16 | C11 | 179.7° | 179.7° |
| F15 | C15 | C14 | C13 | 179.9° | 180.0° |
| F15 | C15 | C14 | H11 | 0.1° | 0.0° |
| C03 | C02 | N02 | N01 | 179.4° | 179.7° |
| C03 | C02 | N01 | C06 | 0.7° | 0.6° |
| C03 | C02 | N02 | H16 | 179.4° | 179.8° |
| C03 | C02 | N02 | H17 | 59.5° | 0.3° |
| C05 | C06 | C08 | C09 | 89.7° | 125.0° |
| C05 | C06 | N01 | C02 | 1.6° | 0.6° |
| C05 | C06 | N01 | C08 | 177.1° | 179.7° |
| C05 | C06 | C08 | H6 | 29.1° | 115.0° |
| C05 | C06 | C08 | H7 | 151.6° | 5.0° |
| C15 | C16 | C11 | C09 | 179.9° | 179.8° |
| C15 | C16 | C11 | C12 | 0.5° | 0.5° |
| C16 | C15 | C14 | C13 | 0.4° | 0.2° |
| C16 | C15 | C14 | H11 | 179.6° | 179.8° |
| C11 | C16 | C15 | C14 | 0.0° | 0.5° |
| C16 | C11 | C09 | C12 | 179.5° | 179.7° |
| C16 | C11 | C09 | C08 | 176.5° | 80.3° |
| C16 | C11 | C12 | C13 | 0.8° | 0.2° |
| C16 | C11 | C09 | H8 | 55.1° | 159.7° |
| C16 | C11 | C09 | H9 | 62.0° | 39.7° |
| C16 | C11 | C12 | H10 | 179.2° | 179.7° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | C17 | 179.9° | 180.0° |
| C11 | C09 | C08 | H8 | 121.5° | 120.0° |
| C11 | C09 | C08 | H9 | 121.4° | 120.0° |
| C11 | C09 | C08 | C06 | 166.4° | 180.0° |
| C09 | C11 | C12 | C13 | 179.7° | 179.9° |
| C11 | C09 | C08 | H6 | 74.8° | 60.0° |
| C11 | C09 | C08 | H7 | 47.6° | 60.0° |
| C11 | C09 | H8 | H9 | 115.3° | 120.0° |
| C09 | C11 | C12 | H10 | 0.3° | 0.0° |
| C09 | C08 | C06 | N01 | 87.4° | 54.7° |
| C09 | C08 | C06 | H6 | 118.8° | 120.0° |
| C09 | C08 | C06 | H7 | 118.8° | 120.0° |
| C08 | C09 | C11 | C12 | 3.9° | 100.0° |
| C09 | C08 | H6 | H7 | 123.5° | 120.0° |
| C08 | C09 | H8 | H9 | 115.4° | 120.0° |
| N02 | C02 | N01 | C06 | 179.8° | 179.7° |
| N02 | C02 | C03 | H1 | 0.9° | 0.0° |
| C02 | N02 | H16 | H17 | 120.0° | 179.9° |
| C02 | N01 | C06 | C08 | 178.7° | 179.7° |
| N01 | C02 | C03 | H1 | 179.6° | 179.7° |
| N01 | C02 | N02 | H16 | 0.0° | 0.1° |
| N01 | C02 | N02 | H17 | 120.0° | 180.0° |
| N01 | C06 | C05 | H2 | 178.7° | 179.7° |
| N01 | C06 | C08 | H6 | 153.8° | 65.3° |
| N01 | C06 | C08 | H7 | 31.4° | 174.7° |
| C08 | C06 | C05 | H2 | 1.5° | 0.0° |
| C06 | C08 | H6 | H7 | 123.5° | 120.0° |
| C06 | C08 | C09 | H8 | 44.9° | 60.0° |
| C06 | C08 | C09 | H9 | 72.2° | 60.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C17 | 179.5° | 179.9° |
| C12 | C11 | C09 | H8 | 125.4° | 20.0° |
| C12 | C11 | C09 | H9 | 117.5° | 140.0° |
| C14 | C13 | C12 | C17 | 179.9° | 179.9° |
| C14 | C13 | C17 | C18 | 137.2° | 90.1° |
| C14 | C13 | C12 | H10 | 179.5° | 180.0° |
| C14 | C13 | C17 | H12 | 17.3° | 30.0° |
| C14 | C13 | C17 | H13 | 102.8° | 150.0° |
| C12 | C13 | C17 | C18 | 42.8° | 90.0° |
| C12 | C13 | C14 | H11 | 179.9° | 180.0° |
| C12 | C13 | C17 | H12 | 162.8° | 149.9° |
| C12 | C13 | C17 | H13 | 77.1° | 30.0° |
| C13 | C17 | C18 | H12 | 119.9° | 120.0° |
| C13 | C17 | C18 | H13 | 120.0° | 120.0° |
| C13 | C17 | C18 | N19 | 178.3° | 180.0° |
| C17 | C13 | C12 | H10 | 0.5° | 0.1° |
| C17 | C13 | C14 | H11 | 0.1° | 0.1° |
| C13 | C17 | H12 | H13 | 120.2° | 120.0° |
| C13 | C17 | C18 | H14 | 61.6° | 60.0° |
| C13 | C17 | C18 | H15 | 58.3° | 60.0° |
| C17 | C18 | N19 | H14 | 120.0° | 120.0° |
| C17 | C18 | N19 | H15 | 120.0° | 120.0° |
| C18 | C17 | H12 | H13 | 120.2° | 120.0° |
| C17 | C18 | H14 | H15 | 119.9° | 120.0° |
| C17 | C18 | N19 | H18 | 180.0° | 56.1° |
| C17 | C18 | N19 | H19 | 60.0° | 180.0° |
| N19 | C18 | C17 | H12 | 58.4° | 60.0° |
| N19 | C18 | C17 | H13 | 61.7° | 60.0° |
| N19 | C18 | H14 | H15 | 119.9° | 120.0° |
| C18 | N19 | H18 | H19 | 120.0° | 124.0° |
| H3 | C07 | H4 | H5 | 120.0° | 120.0° |
| H6 | C08 | C09 | H8 | 163.7° | 180.0° |
| H6 | C08 | C09 | H9 | 46.6° | 60.0° |
| H7 | C08 | C09 | H8 | 73.8° | 60.1° |
| H7 | C08 | C09 | H9 | 169.0° | 180.0° |
| H12 | C17 | C18 | H14 | 178.4° | 180.0° |
| H12 | C17 | C18 | H15 | 61.7° | 60.0° |
| H13 | C17 | C18 | H14 | 58.3° | 60.0° |
| H13 | C17 | C18 | H15 | 178.2° | 180.0° |
| H14 | C18 | N19 | H18 | 60.0° | 63.9° |
| H14 | C18 | N19 | H19 | 180.0° | 60.0° |
| H15 | C18 | N19 | H18 | 60.0° | 176.0° |
| H15 | C18 | N19 | H19 | 60.0° | 60.0° |
