U91
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F26 | C16 | sing | 1.35Å | 1.35Å | |
| C22 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| F27 | C14 | sing | 1.35Å | 1.33Å | |
| C08 | C04 | sing | 1.51Å | 1.52Å | |
| C23 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| O10 | C09 | doub | 1.22Å | 1.20Å | |
| C16 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.52Å | |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C09 | C02 | sing | 1.47Å | 1.52Å | |
| C09 | N11 | sing | 1.35Å | 1.42Å | |
| C21 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C02 | doub | 1.38Å | 1.42Å | Aromatic |
| C04 | N05 | sing | 1.34Å | 1.30Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.45Å | |
| C12 | C13 | doub | 1.39Å | 1.36Å | Aromatic |
| C02 | C01 | sing | 1.42Å | 1.46Å | Aromatic |
| C06 | N05 | sing | 1.47Å | 1.45Å | |
| C15 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | F25 | sing | 1.35Å | 1.36Å | |
| N05 | N03 | sing | 1.40Å | 1.35Å | Aromatic |
| C13 | F24 | sing | 1.35Å | 1.36Å | |
| C01 | N03 | doub | 1.31Å | 1.32Å | Aromatic |
| C01 | O07 | sing | 1.36Å | 1.44Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| N11 | H8 | sing | 0.97Å | 1.00Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| O07 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F26 | C16 | C14 | 120.1° | 120.0° |
| F26 | C16 | C17 | 120.7° | 120.0° |
| C20 | C22 | C23 | 118.8° | 120.1° |
| C22 | C20 | C18 | 120.4° | 119.9° |
| C22 | C20 | H10 | 119.8° | 120.1° |
| C20 | C22 | H12 | 120.6° | 120.0° |
| C22 | C23 | C21 | 119.8° | 120.2° |
| C23 | C22 | H12 | 120.6° | 119.9° |
| C22 | C23 | H13 | 120.1° | 119.9° |
| C20 | C18 | C17 | 117.0° | 120.2° |
| C20 | C18 | C19 | 120.8° | 119.7° |
| C18 | C20 | H10 | 119.8° | 120.0° |
| F27 | C14 | C16 | 119.0° | 120.0° |
| F27 | C14 | C12 | 119.3° | 120.0° |
| C08 | C04 | C02 | 130.4° | 126.2° |
| C08 | C04 | N05 | 123.2° | 126.3° |
| C04 | C08 | H5 | 109.5° | 109.4° |
| C04 | C08 | H6 | 109.5° | 109.5° |
| C04 | C08 | H7 | 109.4° | 109.5° |
| C23 | C21 | C19 | 122.0° | 120.2° |
| C23 | C21 | H11 | 119.0° | 119.9° |
| C21 | C23 | H13 | 120.1° | 119.9° |
| O10 | C09 | C02 | 126.5° | 120.0° |
| O10 | C09 | N11 | 121.2° | 120.0° |
| C14 | C16 | C17 | 119.1° | 120.0° |
| C16 | C14 | C12 | 121.7° | 120.0° |
| C16 | C17 | C18 | 122.4° | 120.0° |
| C16 | C17 | C15 | 119.1° | 119.9° |
| C14 | C12 | N11 | 125.9° | 119.9° |
| C14 | C12 | C13 | 119.3° | 120.2° |
| C17 | C18 | C19 | 121.9° | 120.1° |
| C18 | C17 | C15 | 118.3° | 120.1° |
| C18 | C19 | C21 | 118.1° | 119.9° |
| C18 | C19 | H9 | 121.0° | 120.0° |
| C17 | C15 | C13 | 120.2° | 120.0° |
| C17 | C15 | F25 | 121.1° | 120.0° |
| C02 | C09 | N11 | 112.2° | 120.0° |
| C09 | C02 | C04 | 125.7° | 126.4° |
| C09 | C02 | C01 | 128.2° | 126.4° |
| C09 | N11 | C12 | 123.5° | 120.0° |
| C09 | N11 | H8 | 118.3° | 120.0° |
| C21 | C19 | H9 | 120.9° | 120.1° |
| C19 | C21 | H11 | 119.0° | 119.9° |
| C02 | C04 | N05 | 106.3° | 107.5° |
| C04 | C02 | C01 | 106.1° | 107.1° |
| C04 | N05 | C06 | 120.5° | 125.6° |
| C04 | N05 | N03 | 111.8° | 108.7° |
| N11 | C12 | C13 | 114.7° | 120.0° |
| C12 | N11 | H8 | 118.2° | 120.0° |
| C12 | C13 | C15 | 120.6° | 120.0° |
| C12 | C13 | F24 | 113.8° | 120.0° |
| C02 | C01 | N03 | 104.8° | 107.9° |
| C02 | C01 | O07 | 132.0° | 126.1° |
| C06 | N05 | N03 | 127.6° | 125.7° |
| N05 | C06 | H2 | 109.5° | 109.5° |
| N05 | C06 | H3 | 109.4° | 109.5° |
| N05 | C06 | H4 | 109.5° | 109.5° |
| C13 | C15 | F25 | 118.7° | 120.0° |
| C15 | C13 | F24 | 125.6° | 120.0° |
| N05 | N03 | C01 | 110.9° | 108.9° |
| N03 | C01 | O07 | 123.2° | 126.1° |
| C01 | O07 | H1 | 109.5° | 114.0° |
| H2 | C06 | H3 | 109.4° | 109.4° |
| H2 | C06 | H4 | 109.5° | 109.5° |
| H3 | C06 | H4 | 109.5° | 109.5° |
| H5 | C08 | H6 | 109.5° | 109.5° |
| H5 | C08 | H7 | 109.5° | 109.4° |
| H6 | C08 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F26 | C16 | C14 | F27 | 1.3° | 0.0° |
| F26 | C16 | C14 | C17 | 178.3° | 180.0° |
| F26 | C16 | C14 | C12 | 179.6° | 180.0° |
| F26 | C16 | C17 | C18 | 5.2° | 0.0° |
| F26 | C16 | C17 | C15 | 179.6° | 179.7° |
| C20 | C22 | C23 | H12 | 180.0° | 179.9° |
| C22 | C20 | C18 | H10 | 180.0° | 179.9° |
| C20 | C22 | C23 | C21 | 0.1° | 0.4° |
| C22 | C20 | C18 | C17 | 176.7° | 180.0° |
| C22 | C20 | C18 | C19 | 2.5° | 0.3° |
| C20 | C22 | C23 | H13 | 179.8° | 180.0° |
| C23 | C22 | C20 | C18 | 1.1° | 0.0° |
| C22 | C23 | C21 | H13 | 180.0° | 179.6° |
| C22 | C23 | C21 | C19 | 0.1° | 0.4° |
| C23 | C22 | C20 | H10 | 178.8° | 179.9° |
| C22 | C23 | C21 | H11 | 180.0° | 179.8° |
| C20 | C18 | C17 | C16 | 50.7° | 65.3° |
| C20 | C18 | C17 | C19 | 174.1° | 179.7° |
| C20 | C18 | C17 | C15 | 123.8° | 114.4° |
| C20 | C18 | C19 | C21 | 2.6° | 0.3° |
| C20 | C18 | C19 | H9 | 177.5° | 179.7° |
| C18 | C20 | C22 | H12 | 178.9° | 179.9° |
| F27 | C14 | C16 | C12 | 178.3° | 180.0° |
| F27 | C14 | C16 | C17 | 179.6° | 180.0° |
| F27 | C14 | C12 | N11 | 3.9° | 0.0° |
| F27 | C14 | C12 | C13 | 179.9° | 179.7° |
| C08 | C04 | C02 | C09 | 3.3° | 0.0° |
| C08 | C04 | C02 | N05 | 179.1° | 179.7° |
| C08 | C04 | C02 | C01 | 180.0° | 179.9° |
| C08 | C04 | N05 | C06 | 0.2° | 0.3° |
| C08 | C04 | N05 | N03 | 179.6° | 179.9° |
| C04 | C08 | H5 | H6 | 120.0° | 120.0° |
| C04 | C08 | H5 | H7 | 120.0° | 120.0° |
| C04 | C08 | H6 | H7 | 120.0° | 120.1° |
| C23 | C21 | C19 | C18 | 1.3° | 0.0° |
| C23 | C21 | C19 | H11 | 180.0° | 179.9° |
| C23 | C21 | C19 | H9 | 178.7° | 179.9° |
| C21 | C23 | C22 | H12 | 179.9° | 179.7° |
| O10 | C09 | C02 | N11 | 175.9° | 180.0° |
| O10 | C09 | C02 | C04 | 3.8° | 90.0° |
| O10 | C09 | N11 | C12 | 0.9° | 4.9° |
| O10 | C09 | C02 | C01 | 172.1° | 90.0° |
| O10 | C09 | N11 | H8 | 179.1° | 175.2° |
| C14 | C16 | C17 | C18 | 176.5° | 180.0° |
| C14 | C16 | C17 | C15 | 2.1° | 0.2° |
| C16 | C14 | C12 | N11 | 177.8° | 179.9° |
| C16 | C14 | C12 | C13 | 1.7° | 0.3° |
| C17 | C16 | C14 | C12 | 2.2° | 0.0° |
| C16 | C17 | C18 | C15 | 174.4° | 179.8° |
| C16 | C17 | C18 | C19 | 135.2° | 115.0° |
| C16 | C17 | C15 | C13 | 1.6° | 0.2° |
| C16 | C17 | C15 | F25 | 178.8° | 179.7° |
| C14 | C12 | N11 | C09 | 39.9° | 90.6° |
| C14 | C12 | N11 | C13 | 176.3° | 179.7° |
| C14 | C12 | C13 | C15 | 1.1° | 0.3° |
| C14 | C12 | C13 | F24 | 178.8° | 179.8° |
| C14 | C12 | N11 | H8 | 140.1° | 89.5° |
| C17 | C18 | C19 | C21 | 176.4° | 180.0° |
| C18 | C17 | C15 | C13 | 176.3° | 180.0° |
| C18 | C17 | C15 | F25 | 4.2° | 0.0° |
| C17 | C18 | C19 | H9 | 3.6° | 0.1° |
| C17 | C18 | C20 | H10 | 3.3° | 0.1° |
| C19 | C18 | C17 | C15 | 50.3° | 65.2° |
| C18 | C19 | C21 | H9 | 180.0° | 179.9° |
| C19 | C18 | C20 | H10 | 177.4° | 179.7° |
| C18 | C19 | C21 | H11 | 178.7° | 179.9° |
| C17 | C15 | C13 | C12 | 1.1° | 0.1° |
| C17 | C15 | C13 | F25 | 179.5° | 179.9° |
| C17 | C15 | C13 | F24 | 178.8° | 180.0° |
| C09 | C02 | C04 | C01 | 176.6° | 180.0° |
| C09 | C02 | C04 | N05 | 177.6° | 179.7° |
| C02 | C09 | N11 | C12 | 177.0° | 175.1° |
| C09 | C02 | C01 | N03 | 177.7° | 180.0° |
| C09 | C02 | C01 | O07 | 2.1° | 0.3° |
| C02 | C09 | N11 | H8 | 3.0° | 4.8° |
| N11 | C09 | C02 | C04 | 179.6° | 90.0° |
| C09 | N11 | C12 | H8 | 180.0° | 179.9° |
| C09 | N11 | C12 | C13 | 143.8° | 89.1° |
| N11 | C09 | C02 | C01 | 3.8° | 90.0° |
| C19 | C21 | C23 | H13 | 179.9° | 180.0° |
| C02 | C04 | N05 | C06 | 179.4° | 180.0° |
| C02 | C04 | N05 | N03 | 0.4° | 0.4° |
| C04 | C02 | C01 | N03 | 1.2° | 0.0° |
| C04 | C02 | C01 | O07 | 178.6° | 179.7° |
| C02 | C04 | C08 | H5 | 90.6° | 90.0° |
| C02 | C04 | C08 | H6 | 149.4° | 150.0° |
| C02 | C04 | C08 | H7 | 29.4° | 30.0° |
| N05 | C04 | C02 | C01 | 1.0° | 0.2° |
| C04 | N05 | C06 | N03 | 179.8° | 179.5° |
| C04 | N05 | N03 | C01 | 0.4° | 0.4° |
| C04 | N05 | C06 | H2 | 179.7° | 90.0° |
| C04 | N05 | C06 | H3 | 59.8° | 150.0° |
| C04 | N05 | C06 | H4 | 60.2° | 30.0° |
| N05 | C04 | C08 | H5 | 90.4° | 90.3° |
| N05 | C04 | C08 | H6 | 29.5° | 29.7° |
| N05 | C04 | C08 | H7 | 149.5° | 149.7° |
| N11 | C12 | C13 | C15 | 177.7° | 180.0° |
| N11 | C12 | C13 | F24 | 2.3° | 0.1° |
| C12 | C13 | C15 | F24 | 179.9° | 179.9° |
| C12 | C13 | C15 | F25 | 179.3° | 180.0° |
| C13 | C12 | N11 | H8 | 36.2° | 90.8° |
| C02 | C01 | N03 | N05 | 1.0° | 0.2° |
| C02 | C01 | N03 | O07 | 179.8° | 179.7° |
| C02 | C01 | O07 | H1 | 179.7° | 89.7° |
| C06 | N05 | N03 | C01 | 179.8° | 180.0° |
| N05 | C06 | H2 | H3 | 120.0° | 120.0° |
| N05 | C06 | H2 | H4 | 120.0° | 120.1° |
| N05 | C06 | H3 | H4 | 120.0° | 120.1° |
| F25 | C15 | C13 | F24 | 0.7° | 0.1° |
| N05 | N03 | C01 | O07 | 178.8° | 180.0° |
| N03 | N05 | C06 | H2 | 0.0° | 89.5° |
| N03 | N05 | C06 | H3 | 120.0° | 30.4° |
| N03 | N05 | C06 | H4 | 120.0° | 150.5° |
| N03 | C01 | O07 | H1 | 0.0° | 90.0° |
| H2 | C06 | H3 | H4 | 120.0° | 120.0° |
| H5 | C08 | H6 | H7 | 120.0° | 119.9° |
| H9 | C19 | C21 | H11 | 1.3° | 0.0° |
| H10 | C20 | C22 | H12 | 1.2° | 0.0° |
| H11 | C21 | C23 | H13 | 0.1° | 0.1° |
| H12 | C22 | C23 | H13 | 0.1° | 0.1° |
