86X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F01 | C02 | sing | 1.35Å | 1.36Å | |
| CL4 | C03 | sing | 1.74Å | 1.73Å | |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.41Å | 1.38Å | Aromatic |
| C07 | N09 | sing | 1.36Å | 1.40Å | |
| C06 | C22 | sing | 1.47Å | 1.38Å | |
| N09 | C10 | doub | 1.30Å | 1.31Å | |
| C22 | O23 | doub | 1.22Å | 1.23Å | |
| C22 | N11 | sing | 1.35Å | 1.38Å | |
| C10 | N11 | sing | 1.36Å | 1.41Å | |
| N11 | C12 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| N16 | C15 | sing | 1.47Å | 1.47Å | |
| N16 | C17 | sing | 1.47Å | 1.47Å | |
| C15 | C20 | sing | 1.51Å | 1.50Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| C20 | O21 | doub | 1.21Å | 1.23Å | |
| C18 | C17 | sing | 1.53Å | 1.55Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| N16 | H12 | sing | 1.01Å | 1.00Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C05 | H16 | sing | 1.08Å | 1.08Å | |
| C08 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C03 | 120.0° | 119.6° |
| F01 | C02 | C08 | 120.0° | 119.6° |
| CL4 | C03 | C02 | 120.0° | 119.7° |
| CL4 | C03 | C05 | 120.1° | 119.8° |
| C03 | C02 | C08 | 120.0° | 120.7° |
| C02 | C03 | C05 | 119.9° | 120.5° |
| C02 | C08 | C07 | 119.9° | 119.7° |
| C02 | C08 | H17 | 120.0° | 120.1° |
| C03 | C05 | C06 | 119.9° | 119.6° |
| C03 | C05 | H16 | 120.1° | 120.2° |
| C08 | C07 | C06 | 120.0° | 119.4° |
| C08 | C07 | N09 | 120.0° | 121.6° |
| C07 | C08 | H17 | 120.1° | 120.2° |
| C05 | C06 | C07 | 120.2° | 120.1° |
| C05 | C06 | C22 | 120.2° | 121.9° |
| C06 | C05 | H16 | 120.0° | 120.2° |
| C06 | C07 | N09 | 120.0° | 119.0° |
| C07 | C06 | C22 | 119.6° | 118.0° |
| C07 | N09 | C10 | 120.7° | 121.6° |
| C06 | C22 | O23 | 121.0° | 121.3° |
| C06 | C22 | N11 | 119.1° | 117.4° |
| N09 | C10 | N11 | 120.6° | 123.4° |
| N09 | C10 | H18 | 119.7° | 118.2° |
| O23 | C22 | N11 | 119.9° | 121.3° |
| C22 | N11 | C10 | 120.0° | 120.7° |
| C22 | N11 | C12 | 120.0° | 119.7° |
| C10 | N11 | C12 | 120.0° | 119.7° |
| N11 | C10 | H18 | 119.7° | 118.4° |
| N11 | C12 | C13 | 111.0° | 109.5° |
| N11 | C12 | H1 | 109.1° | 109.5° |
| N11 | C12 | H2 | 109.1° | 109.5° |
| C12 | C13 | C14 | 109.5° | 109.5° |
| C13 | C12 | H1 | 109.1° | 109.5° |
| C13 | C12 | H2 | 109.1° | 109.5° |
| C12 | C13 | H14 | 109.4° | 109.5° |
| C12 | C13 | H15 | 109.5° | 109.5° |
| C13 | C14 | C15 | 109.5° | 109.5° |
| C13 | C14 | H3 | 109.5° | 109.5° |
| C13 | C14 | H4 | 109.5° | 109.5° |
| C14 | C13 | H14 | 109.5° | 109.4° |
| C14 | C13 | H15 | 109.5° | 109.5° |
| C14 | C15 | N16 | 111.0° | 109.6° |
| C14 | C15 | C20 | 109.5° | 109.6° |
| C15 | C14 | H3 | 109.5° | 109.5° |
| C15 | C14 | H4 | 109.4° | 109.4° |
| C14 | C15 | H5 | 108.7° | 109.6° |
| C15 | N16 | C17 | 109.3° | 111.1° |
| N16 | C15 | C20 | 108.8° | 108.6° |
| N16 | C15 | H5 | 109.6° | 109.8° |
| C15 | N16 | H12 | 109.5° | 111.0° |
| N16 | C17 | C18 | 111.5° | 109.9° |
| N16 | C17 | H6 | 109.0° | 109.4° |
| N16 | C17 | H7 | 109.0° | 109.3° |
| C17 | N16 | H12 | 109.5° | 111.0° |
| C15 | C20 | C19 | 118.9° | 118.0° |
| C15 | C20 | O21 | 120.5° | 121.0° |
| C20 | C15 | H5 | 109.2° | 109.6° |
| C20 | C19 | C18 | 110.0° | 108.1° |
| C19 | C20 | O21 | 120.5° | 121.0° |
| C20 | C19 | H8 | 109.4° | 109.8° |
| C20 | C19 | H9 | 109.3° | 109.7° |
| C19 | C18 | C17 | 110.4° | 109.1° |
| C18 | C19 | H8 | 109.3° | 109.7° |
| C18 | C19 | H9 | 109.4° | 109.7° |
| C19 | C18 | H10 | 109.3° | 109.5° |
| C19 | C18 | H11 | 109.2° | 109.5° |
| C18 | C17 | H6 | 108.9° | 109.4° |
| C18 | C17 | H7 | 109.0° | 109.4° |
| C17 | C18 | H10 | 109.3° | 109.5° |
| C17 | C18 | H11 | 109.2° | 109.5° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.4° |
| H8 | C19 | H9 | 109.4° | 109.8° |
| H10 | C18 | H11 | 109.5° | 109.6° |
| H14 | C13 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C03 | CL4 | 0.0° | 0.0° |
| F01 | C02 | C03 | C08 | 180.0° | 179.9° |
| F01 | C02 | C03 | C05 | 180.0° | 179.9° |
| F01 | C02 | C08 | C07 | 180.0° | 180.0° |
| F01 | C02 | C08 | H17 | 0.0° | 0.1° |
| CL4 | C03 | C02 | C05 | 180.0° | 179.9° |
| CL4 | C03 | C02 | C08 | 180.0° | 180.0° |
| CL4 | C03 | C05 | C06 | 180.0° | 180.0° |
| CL4 | C03 | C05 | H16 | 0.0° | 0.1° |
| C03 | C02 | C08 | C07 | 0.0° | 0.0° |
| C02 | C03 | C05 | C06 | 0.0° | 0.1° |
| C02 | C03 | C05 | H16 | 180.0° | 180.0° |
| C03 | C02 | C08 | H17 | 180.0° | 180.0° |
| C08 | C02 | C03 | C05 | 0.0° | 0.0° |
| C02 | C08 | C07 | H17 | 180.0° | 179.9° |
| C02 | C08 | C07 | C06 | 0.0° | 0.1° |
| C02 | C08 | C07 | N09 | 180.0° | 180.0° |
| C03 | C05 | C06 | H16 | 180.0° | 179.9° |
| C03 | C05 | C06 | C07 | 0.0° | 0.1° |
| C03 | C05 | C06 | C22 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.0° |
| C08 | C07 | C06 | N09 | 180.0° | 179.9° |
| C08 | C07 | C06 | C22 | 180.0° | 179.9° |
| C08 | C07 | N09 | C10 | 180.0° | 179.7° |
| C05 | C06 | C07 | C22 | 180.0° | 180.0° |
| C05 | C06 | C07 | N09 | 180.0° | 179.9° |
| C05 | C06 | C22 | O23 | 0.0° | 0.0° |
| C05 | C06 | C22 | N11 | 180.0° | 180.0° |
| C06 | C07 | N09 | C10 | 0.0° | 0.2° |
| C07 | C06 | C22 | O23 | 180.0° | 179.9° |
| C07 | C06 | C22 | N11 | 0.0° | 0.0° |
| C07 | C06 | C05 | H16 | 180.0° | 180.0° |
| C06 | C07 | C08 | H17 | 180.0° | 180.0° |
| N09 | C07 | C06 | C22 | 0.0° | 0.0° |
| C07 | N09 | C10 | N11 | 0.0° | 0.5° |
| N09 | C07 | C08 | H17 | 0.0° | 0.1° |
| C07 | N09 | C10 | H18 | 180.0° | 180.0° |
| C06 | C22 | O23 | N11 | 180.0° | 179.9° |
| C06 | C22 | N11 | C10 | 0.0° | 0.3° |
| C06 | C22 | N11 | C12 | 180.0° | 180.0° |
| C22 | C06 | C05 | H16 | 0.0° | 0.1° |
| N09 | C10 | N11 | C22 | 0.0° | 0.5° |
| N09 | C10 | N11 | H18 | 180.0° | 179.5° |
| N09 | C10 | N11 | C12 | 180.0° | 179.8° |
| O23 | C22 | N11 | C10 | 180.0° | 179.7° |
| O23 | C22 | N11 | C12 | 0.0° | 0.0° |
| C22 | N11 | C10 | C12 | 180.0° | 179.7° |
| C22 | N11 | C12 | C13 | 93.8° | 90.0° |
| C22 | N11 | C12 | H1 | 146.0° | 30.0° |
| C22 | N11 | C12 | H2 | 26.4° | 150.0° |
| C22 | N11 | C10 | H18 | 180.0° | 180.0° |
| C10 | N11 | C12 | C13 | 86.2° | 90.3° |
| C10 | N11 | C12 | H1 | 34.0° | 149.7° |
| C10 | N11 | C12 | H2 | 153.5° | 29.7° |
| N11 | C12 | C13 | H1 | 120.2° | 120.0° |
| N11 | C12 | C13 | H2 | 120.2° | 120.0° |
| N11 | C12 | C13 | C14 | 140.1° | 180.0° |
| N11 | C12 | H1 | H2 | 119.3° | 120.0° |
| N11 | C12 | C13 | H14 | 20.1° | 60.0° |
| N11 | C12 | C13 | H15 | 99.9° | 60.0° |
| C12 | N11 | C10 | H18 | 0.0° | 0.3° |
| C12 | C13 | C14 | H14 | 120.0° | 120.0° |
| C12 | C13 | C14 | H15 | 120.0° | 120.0° |
| C12 | C13 | C14 | C15 | 157.4° | 180.0° |
| C13 | C12 | H1 | H2 | 119.3° | 120.0° |
| C12 | C13 | C14 | H3 | 37.3° | 60.0° |
| C12 | C13 | C14 | H4 | 82.6° | 60.0° |
| C12 | C13 | H14 | H15 | 120.0° | 120.0° |
| C13 | C14 | C15 | H3 | 120.0° | 120.0° |
| C13 | C14 | C15 | H4 | 120.0° | 120.0° |
| C13 | C14 | C15 | N16 | 82.9° | 65.9° |
| C13 | C14 | C15 | C20 | 37.3° | 175.0° |
| C14 | C13 | C12 | H1 | 99.7° | 60.0° |
| C14 | C13 | C12 | H2 | 19.9° | 60.0° |
| C13 | C14 | H3 | H4 | 120.0° | 120.0° |
| C13 | C14 | C15 | H5 | 156.5° | 54.6° |
| C14 | C13 | H14 | H15 | 120.0° | 120.0° |
| C14 | C15 | N16 | C20 | 120.6° | 119.8° |
| C14 | C15 | N16 | H5 | 120.1° | 120.4° |
| C14 | C15 | N16 | C17 | 168.7° | 175.9° |
| C14 | C15 | C20 | H5 | 118.9° | 120.3° |
| C14 | C15 | C20 | C19 | 108.3° | 170.0° |
| C14 | C15 | C20 | O21 | 71.7° | 10.0° |
| C15 | C14 | H3 | H4 | 120.0° | 120.0° |
| C14 | C15 | N16 | H12 | 71.3° | 60.0° |
| C15 | C14 | C13 | H14 | 82.6° | 60.0° |
| C15 | C14 | C13 | H15 | 37.4° | 60.0° |
| C15 | N16 | C17 | H12 | 120.0° | 124.1° |
| N16 | C15 | C20 | H5 | 119.6° | 119.9° |
| N16 | C15 | C20 | C19 | 13.2° | 50.3° |
| N16 | C15 | C20 | O21 | 166.8° | 129.7° |
| C15 | N16 | C17 | C18 | 72.5° | 65.4° |
| N16 | C15 | C14 | H3 | 157.1° | 174.0° |
| N16 | C15 | C14 | H4 | 37.1° | 54.0° |
| C15 | N16 | C17 | H6 | 47.8° | 174.5° |
| C15 | N16 | C17 | H7 | 167.2° | 54.8° |
| C17 | N16 | C15 | C20 | 48.1° | 56.1° |
| N16 | C17 | C18 | C19 | 29.1° | 62.9° |
| N16 | C17 | C18 | H6 | 120.3° | 120.1° |
| N16 | C17 | C18 | H7 | 120.3° | 120.1° |
| C17 | N16 | C15 | H5 | 71.2° | 63.7° |
| N16 | C17 | H6 | H7 | 119.1° | 119.7° |
| N16 | C17 | C18 | H10 | 91.0° | 177.2° |
| N16 | C17 | C18 | H11 | 149.2° | 57.0° |
| C15 | C20 | C19 | O21 | 180.0° | 180.0° |
| C15 | C20 | C19 | C18 | 52.8° | 49.1° |
| C20 | C15 | C14 | H3 | 82.7° | 54.9° |
| C20 | C15 | C14 | H4 | 157.3° | 65.1° |
| C15 | C20 | C19 | H8 | 67.3° | 168.7° |
| C15 | C20 | C19 | H9 | 172.9° | 70.6° |
| C20 | C15 | N16 | H12 | 168.1° | 179.8° |
| C20 | C19 | C18 | H8 | 120.1° | 119.7° |
| C20 | C19 | C18 | H9 | 120.1° | 119.6° |
| C20 | C19 | C18 | C17 | 28.0° | 52.4° |
| C19 | C20 | C15 | H5 | 132.8° | 69.7° |
| C20 | C19 | H8 | H9 | 119.8° | 120.7° |
| C20 | C19 | C18 | H10 | 148.2° | 172.3° |
| C20 | C19 | C18 | H11 | 92.1° | 67.4° |
| C18 | C19 | C20 | O21 | 127.2° | 130.9° |
| C19 | C18 | C17 | H10 | 120.2° | 119.9° |
| C19 | C18 | C17 | H11 | 120.1° | 119.9° |
| C19 | C18 | C17 | H6 | 91.2° | 177.0° |
| C19 | C18 | C17 | H7 | 149.5° | 57.2° |
| C18 | C19 | H8 | H9 | 119.8° | 120.6° |
| C19 | C18 | H10 | H11 | 119.6° | 120.2° |
| O21 | C20 | C15 | H5 | 47.2° | 110.3° |
| O21 | C20 | C19 | H8 | 112.7° | 11.3° |
| O21 | C20 | C19 | H9 | 7.1° | 109.5° |
| C18 | C17 | H6 | H7 | 119.1° | 119.8° |
| C17 | C18 | C19 | H8 | 92.1° | 172.1° |
| C17 | C18 | C19 | H9 | 148.1° | 67.2° |
| C17 | C18 | H10 | H11 | 119.6° | 120.1° |
| C18 | C17 | N16 | H12 | 167.6° | 170.6° |
| H1 | C12 | C13 | H14 | 140.3° | 60.0° |
| H1 | C12 | C13 | H15 | 20.3° | NaN° |
| H2 | C12 | C13 | H14 | 100.1° | 180.0° |
| H2 | C12 | C13 | H15 | 139.9° | 60.0° |
| H3 | C14 | C15 | H5 | 36.5° | 65.4° |
| H3 | C14 | C13 | H14 | 157.3° | 60.0° |
| H3 | C14 | C13 | H15 | 82.7° | 180.0° |
| H4 | C14 | C15 | H5 | 83.5° | 174.6° |
| H4 | C14 | C13 | H14 | 37.3° | 179.9° |
| H4 | C14 | C13 | H15 | 157.3° | 60.0° |
| H5 | C15 | N16 | H12 | 48.8° | 60.4° |
| H6 | C17 | C18 | H10 | 148.7° | 57.1° |
| H6 | C17 | C18 | H11 | 29.0° | 63.1° |
| H6 | C17 | N16 | H12 | 72.2° | 50.4° |
| H7 | C17 | C18 | H10 | 29.3° | 62.7° |
| H7 | C17 | C18 | H11 | 90.4° | 177.1° |
| H7 | C17 | N16 | H12 | 47.3° | 69.3° |
| H8 | C19 | C18 | H10 | 28.1° | 68.0° |
| H8 | C19 | C18 | H11 | 147.8° | 52.3° |
| H9 | C19 | C18 | H10 | 91.7° | 52.7° |
| H9 | C19 | C18 | H11 | 28.0° | 172.9° |
