UTD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F01 | C02 | sing | 1.35Å | 1.37Å | |
| C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C25 | sing | 1.39Å | 1.37Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C24 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.53Å | |
| C06 | O23 | doub | 1.21Å | 1.18Å | |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C07 | C08 | sing | 1.53Å | 1.54Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C09 | N10 | sing | 1.47Å | 1.26Å | |
| N10 | C11 | sing | 1.47Å | 1.27Å | |
| N10 | C22 | sing | 1.47Å | 1.57Å | |
| C11 | C12 | sing | 1.50Å | 1.69Å | |
| C22 | C21 | sing | 1.53Å | 1.46Å | |
| C12 | C13 | doub | 1.32Å | 1.36Å | |
| C13 | C21 | sing | 1.50Å | 1.51Å | |
| C13 | C14 | sing | 1.48Å | 1.57Å | |
| C14 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.40Å | 45.78Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 0.00Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 0.00Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 0.00Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 45.41Å | Aromatic |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 0.00Å | |
| C16 | H13 | sing | 1.08Å | 0.00Å | |
| C18 | H15 | sing | 1.08Å | 0.00Å | |
| C17 | CL19 | sing | 1.74Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C03 | 118.5° | 119.8° |
| F01 | C02 | C25 | 119.9° | 119.9° |
| C03 | C02 | C25 | 121.6° | 120.3° |
| C02 | C03 | C04 | 118.9° | 120.1° |
| C02 | C03 | H1 | 120.6° | 120.0° |
| C02 | C25 | C24 | 119.4° | 120.2° |
| C02 | C25 | H25 | 120.3° | 119.9° |
| C03 | C04 | C05 | 120.0° | 119.8° |
| C04 | C03 | H1 | 120.5° | 119.9° |
| C03 | C04 | H2 | 120.0° | 120.0° |
| C25 | C24 | C05 | 119.2° | 119.9° |
| C25 | C24 | H24 | 120.4° | 120.1° |
| C24 | C25 | H25 | 120.3° | 119.9° |
| C04 | C05 | C24 | 120.9° | 119.7° |
| C04 | C05 | C06 | 118.3° | 120.1° |
| C05 | C04 | H2 | 120.0° | 120.1° |
| C24 | C05 | C06 | 120.8° | 120.2° |
| C05 | C24 | H24 | 120.4° | 120.1° |
| C05 | C06 | O23 | 118.9° | 120.0° |
| C05 | C06 | C07 | 120.2° | 120.0° |
| O23 | C06 | C07 | 120.9° | 120.0° |
| C06 | C07 | C08 | 113.3° | 109.5° |
| C06 | C07 | H3 | 108.5° | 109.4° |
| C06 | C07 | H4 | 108.5° | 109.5° |
| C07 | C08 | C09 | 113.1° | 109.5° |
| C08 | C07 | H3 | 108.5° | 109.5° |
| C08 | C07 | H4 | 108.5° | 109.5° |
| C07 | C08 | H5 | 108.5° | 109.5° |
| C07 | C08 | H6 | 108.6° | 109.4° |
| C08 | C09 | N10 | 110.8° | 109.5° |
| C09 | C08 | H5 | 108.6° | 109.5° |
| C09 | C08 | H6 | 108.5° | 109.5° |
| C08 | C09 | H7 | 109.1° | 109.5° |
| C08 | C09 | H8 | 109.1° | 109.5° |
| C09 | N10 | C11 | 111.0° | 111.0° |
| C09 | N10 | C22 | 110.6° | 111.0° |
| N10 | C09 | H7 | 109.1° | 109.4° |
| N10 | C09 | H8 | 109.2° | 109.5° |
| C11 | N10 | C22 | 115.1° | 110.3° |
| N10 | C11 | C12 | 116.6° | 110.2° |
| N10 | C11 | H9 | 107.7° | 109.4° |
| N10 | C11 | H10 | 107.7° | 109.3° |
| N10 | C22 | C21 | 113.6° | 108.6° |
| N10 | C22 | H22 | 108.4° | 109.7° |
| N10 | C22 | H23 | 108.4° | 109.6° |
| C11 | C12 | C13 | 113.5° | 123.1° |
| C12 | C11 | H9 | 107.6° | 109.4° |
| C12 | C11 | H10 | 107.7° | 109.3° |
| C11 | C12 | H11 | 123.2° | 118.5° |
| C22 | C21 | C13 | 113.8° | 109.7° |
| C22 | C21 | H20 | 108.4° | 109.5° |
| C22 | C21 | H21 | 108.4° | 109.4° |
| C21 | C22 | H22 | 108.4° | 109.6° |
| C21 | C22 | H23 | 108.4° | 109.6° |
| C12 | C13 | C21 | 115.7° | 122.6° |
| C12 | C13 | C14 | 120.5° | 118.7° |
| C13 | C12 | H11 | 123.2° | 118.4° |
| C21 | C13 | C14 | 120.5° | 118.7° |
| C13 | C21 | H20 | 108.4° | 109.4° |
| C13 | C21 | H21 | 108.4° | 109.4° |
| C13 | C14 | C20 | 121.1° | 120.1° |
| C13 | C14 | C15 | 84.0° | 120.1° |
| C14 | C20 | H17 | 127.9° | 120.1° |
| C20 | C14 | C15 | 74.1° | 119.8° |
| C14 | C20 | C18 | 104.2° | 119.9° |
| H17 | C20 | C18 | 127.9° | 120.1° |
| H20 | C21 | H21 | 109.5° | 109.4° |
| H22 | C22 | H23 | 109.5° | 109.8° |
| C14 | C15 | C16 | 90.0° | 119.9° |
| C14 | C15 | H12 | 90.0° | 120.1° |
| C15 | C16 | C17 | 90.0° | 120.1° |
| C16 | C15 | H12 | 90.0° | 120.1° |
| C15 | C16 | H13 | 90.0° | 120.0° |
| C16 | C17 | C18 | 90.0° | 120.3° |
| C17 | C16 | H13 | 90.0° | 119.9° |
| C16 | C17 | CL19 | 90.0° | 119.9° |
| C17 | C18 | C20 | 90.0° | 120.1° |
| C17 | C18 | H15 | 90.0° | 120.0° |
| C18 | C17 | CL19 | 90.0° | 119.9° |
| C20 | C18 | H15 | 90.0° | 119.9° |
| H3 | C07 | H4 | 109.5° | 109.5° |
| H5 | C08 | H6 | 109.5° | 109.5° |
| H7 | C09 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C03 | C25 | 180.0° | 179.7° |
| F01 | C02 | C03 | C04 | 179.9° | 180.0° |
| F01 | C02 | C25 | C24 | 180.0° | 179.8° |
| F01 | C02 | C03 | H1 | 0.1° | 0.1° |
| F01 | C02 | C25 | H25 | 0.1° | 0.0° |
| C02 | C03 | C04 | H1 | 180.0° | 179.9° |
| C03 | C02 | C25 | C24 | 0.1° | 0.5° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C02 | C03 | C04 | H2 | 179.8° | 179.9° |
| C03 | C02 | C25 | H25 | 179.9° | 179.7° |
| C25 | C02 | C03 | C04 | 0.2° | 0.3° |
| C02 | C25 | C24 | H25 | 180.0° | 179.7° |
| C02 | C25 | C24 | C05 | 0.0° | 0.5° |
| C25 | C02 | C03 | H1 | 179.8° | 179.8° |
| C02 | C25 | C24 | H24 | 180.0° | 179.7° |
| C03 | C04 | C05 | H2 | 180.0° | 179.9° |
| C03 | C04 | C05 | C24 | 0.2° | 0.0° |
| C03 | C04 | C05 | C06 | 179.6° | 180.0° |
| C25 | C24 | C05 | C04 | 0.1° | 0.2° |
| C25 | C24 | C05 | H24 | 180.0° | 179.7° |
| C25 | C24 | C05 | C06 | 179.4° | 179.7° |
| C04 | C05 | C24 | C06 | 179.4° | 179.9° |
| C04 | C05 | C06 | O23 | 15.4° | 0.1° |
| C04 | C05 | C06 | C07 | 163.3° | 180.0° |
| C05 | C04 | C03 | H1 | 179.8° | 179.9° |
| C04 | C05 | C24 | H24 | 179.9° | 180.0° |
| C24 | C05 | C06 | O23 | 165.2° | 180.0° |
| C24 | C05 | C06 | C07 | 16.1° | 0.1° |
| C24 | C05 | C04 | H2 | 179.9° | 179.9° |
| C05 | C24 | C25 | H25 | 179.9° | 179.8° |
| C05 | C06 | O23 | C07 | 178.7° | 179.9° |
| C05 | C06 | C07 | C08 | 164.7° | 180.0° |
| C06 | C05 | C04 | H2 | 0.5° | 0.2° |
| C06 | C05 | C24 | H24 | 0.6° | 0.0° |
| C05 | C06 | C07 | H3 | 44.1° | 60.1° |
| C05 | C06 | C07 | H4 | 74.8° | 60.0° |
| O23 | C06 | C07 | C08 | 16.7° | 0.0° |
| O23 | C06 | C07 | H3 | 137.2° | 120.0° |
| O23 | C06 | C07 | H4 | 103.9° | 120.0° |
| C06 | C07 | C08 | H3 | 120.6° | 119.9° |
| C06 | C07 | C08 | H4 | 120.5° | 120.0° |
| C06 | C07 | C08 | C09 | 111.9° | 180.0° |
| C06 | C07 | H3 | H4 | 118.2° | 120.0° |
| C06 | C07 | C08 | H5 | 8.6° | 60.0° |
| C06 | C07 | C08 | H6 | 127.6° | 60.0° |
| C07 | C08 | C09 | H5 | 120.5° | 120.0° |
| C07 | C08 | C09 | H6 | 120.5° | 120.0° |
| C07 | C08 | C09 | N10 | 156.8° | 180.0° |
| C08 | C07 | H3 | H4 | 118.3° | 120.0° |
| C07 | C08 | H5 | H6 | 118.4° | 120.0° |
| C07 | C08 | C09 | H7 | 36.6° | 60.1° |
| C07 | C08 | C09 | H8 | 83.0° | 60.0° |
| C08 | C09 | N10 | H7 | 120.2° | 120.0° |
| C08 | C09 | N10 | H8 | 120.2° | 120.0° |
| C08 | C09 | N10 | C11 | 137.8° | 66.0° |
| C08 | C09 | N10 | C22 | 93.1° | 170.9° |
| C09 | C08 | C07 | H3 | 127.5° | 60.0° |
| C09 | C08 | C07 | H4 | 8.6° | 60.0° |
| C09 | C08 | H5 | H6 | 118.3° | 120.0° |
| C08 | C09 | H7 | H8 | 119.4° | 120.0° |
| C09 | N10 | C11 | C22 | 126.6° | 123.5° |
| C09 | N10 | C11 | C12 | 116.9° | 174.6° |
| C09 | N10 | C22 | C21 | 164.5° | 167.3° |
| C09 | N10 | C22 | H22 | 43.9° | 73.0° |
| C09 | N10 | C22 | H23 | 75.0° | 47.6° |
| N10 | C09 | C08 | H5 | 82.7° | 60.0° |
| N10 | C09 | C08 | H6 | 36.3° | 60.0° |
| N10 | C09 | H7 | H8 | 119.4° | 120.0° |
| C09 | N10 | C11 | H9 | 122.1° | 65.1° |
| C09 | N10 | C11 | H10 | 4.2° | 54.4° |
| N10 | C11 | C12 | H9 | 121.0° | 120.3° |
| N10 | C11 | C12 | H10 | 121.0° | 120.2° |
| C11 | N10 | C22 | C21 | 37.7° | 69.3° |
| N10 | C11 | C12 | C13 | 47.8° | 17.0° |
| C11 | N10 | C22 | H22 | 82.9° | 50.5° |
| C11 | N10 | C22 | H23 | 158.3° | 171.0° |
| C11 | N10 | C09 | H7 | 17.7° | 53.9° |
| C11 | N10 | C09 | H8 | 101.9° | 173.9° |
| N10 | C11 | H9 | H10 | 116.8° | 119.6° |
| N10 | C11 | C12 | H11 | 132.1° | 162.9° |
| C22 | N10 | C11 | C12 | 9.7° | 51.1° |
| N10 | C22 | C21 | H22 | 120.6° | 119.8° |
| N10 | C22 | C21 | H23 | 120.6° | 119.7° |
| N10 | C22 | C21 | C13 | 51.5° | 49.2° |
| N10 | C22 | C21 | H20 | 172.2° | 70.9° |
| N10 | C22 | C21 | H21 | 69.1° | 169.3° |
| N10 | C22 | H22 | H23 | 118.1° | 120.5° |
| C22 | N10 | C09 | H7 | 146.7° | 69.1° |
| C22 | N10 | C09 | H8 | 27.1° | 50.9° |
| C22 | N10 | C11 | H9 | 111.3° | 171.4° |
| C22 | N10 | C11 | H10 | 130.7° | 69.1° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C21 | 33.0° | 0.3° |
| C11 | C12 | C13 | C14 | 167.5° | 179.7° |
| C12 | C11 | H9 | H10 | 116.8° | 119.6° |
| C22 | C21 | C13 | C12 | 13.1° | 16.5° |
| C22 | C21 | C13 | H20 | 120.6° | 120.1° |
| C22 | C21 | C13 | H21 | 120.6° | 120.1° |
| C22 | C21 | C13 | C14 | 146.5° | 163.5° |
| C22 | C21 | H20 | H21 | 118.0° | 119.9° |
| C21 | C22 | H22 | H23 | 118.1° | 120.4° |
| C12 | C13 | C21 | C14 | 159.5° | 180.0° |
| C12 | C13 | C14 | C20 | 129.9° | 65.0° |
| C12 | C13 | C21 | H20 | 133.7° | 103.6° |
| C12 | C13 | C21 | H21 | 107.5° | 136.6° |
| C12 | C13 | C14 | C15 | 62.6° | 115.3° |
| C13 | C12 | C11 | H9 | 73.2° | 137.3° |
| C13 | C12 | C11 | H10 | 168.9° | 103.1° |
| C21 | C13 | C14 | C20 | 28.6° | 115.0° |
| C13 | C21 | H20 | H21 | 118.1° | 119.9° |
| C13 | C21 | C22 | H22 | 69.1° | 70.5° |
| C13 | C21 | C22 | H23 | 172.1° | 168.9° |
| C21 | C13 | C14 | C15 | 96.0° | 64.7° |
| C21 | C13 | C12 | H11 | 147.0° | 179.6° |
| C13 | C14 | C20 | C15 | 72.6° | 179.8° |
| C13 | C14 | C20 | H17 | 107.4° | 0.1° |
| C14 | C13 | C21 | H20 | 25.8° | 76.4° |
| C14 | C13 | C21 | H21 | 92.9° | 43.4° |
| C13 | C14 | C15 | C16 | 90.0° | 180.0° |
| C13 | C14 | C20 | C18 | 72.6° | 180.0° |
| C14 | C13 | C12 | H11 | 12.5° | 0.4° |
| C13 | C14 | C15 | H12 | 90.0° | 0.0° |
| C14 | C20 | H17 | C18 | 180.0° | 179.9° |
| C20 | C14 | C15 | C16 | 90.0° | 0.2° |
| C14 | C20 | C18 | C17 | 90.0° | 0.0° |
| C20 | C14 | C15 | H12 | 90.0° | 179.8° |
| C14 | C20 | C18 | H15 | 90.0° | 179.8° |
| H1 | C03 | C04 | H2 | 0.2° | 0.0° |
| H17 | C20 | C14 | C15 | 180.0° | 179.7° |
| H17 | C20 | C18 | C17 | 90.0° | 179.9° |
| H17 | C20 | C18 | H15 | 90.0° | 0.3° |
| H20 | C21 | C22 | H22 | 51.6° | 169.4° |
| H20 | C21 | C22 | H23 | 67.2° | 48.8° |
| H21 | C21 | C22 | H22 | 170.3° | 49.5° |
| H21 | C21 | C22 | H23 | 51.5° | 71.0° |
| H24 | C24 | C25 | H25 | 0.1° | 0.0° |
| C14 | C15 | C16 | H12 | 90.0° | 180.0° |
| C14 | C15 | C16 | C17 | 90.0° | 0.0° |
| C15 | C14 | C20 | C18 | 0.0° | 0.2° |
| C14 | C15 | C16 | H13 | 90.0° | 180.0° |
| C15 | C16 | C17 | H13 | 90.0° | 180.0° |
| C15 | C16 | C17 | C18 | 90.0° | 0.2° |
| C15 | C16 | C17 | CL19 | 90.0° | 179.9° |
| C16 | C17 | C18 | CL19 | 90.0° | 179.7° |
| C16 | C17 | C18 | C20 | 90.0° | 0.3° |
| C17 | C16 | C15 | H12 | 90.0° | 180.0° |
| C16 | C17 | C18 | H15 | 90.0° | 180.0° |
| C17 | C18 | C20 | H15 | 90.0° | 179.7° |
| C18 | C17 | C16 | H13 | 90.0° | 179.8° |
| C20 | C18 | C17 | CL19 | 90.0° | 180.0° |
| H3 | C07 | C08 | H5 | 111.9° | 179.9° |
| H3 | C07 | C08 | H6 | 7.0° | 59.9° |
| H4 | C07 | C08 | H5 | 129.2° | 60.1° |
| H4 | C07 | C08 | H6 | 111.9° | 180.0° |
| H5 | C08 | C09 | H7 | 157.1° | 179.9° |
| H5 | C08 | C09 | H8 | 37.5° | 60.0° |
| H6 | C08 | C09 | H7 | 83.9° | 59.9° |
| H6 | C08 | C09 | H8 | 156.5° | 180.0° |
| H9 | C11 | C12 | H11 | 106.8° | 42.6° |
| H10 | C11 | C12 | H11 | 11.1° | 76.9° |
| H12 | C15 | C16 | H13 | 90.0° | 0.0° |
| H13 | C16 | C17 | CL19 | 90.0° | 0.1° |
| H15 | C18 | C17 | CL19 | 90.0° | 0.3° |
