UA6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F27 | C24 | sing | 1.40Å | 1.36Å | |
| F25 | C24 | sing | 1.40Å | 1.33Å | |
| C24 | F26 | sing | 1.40Å | 1.37Å | |
| C24 | C23 | sing | 1.51Å | 1.53Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| F31 | C30 | sing | 1.40Å | 1.36Å | |
| C29 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C29 | C30 | sing | 1.51Å | 1.55Å | |
| F32 | C30 | sing | 1.40Å | 1.35Å | |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| C30 | F33 | sing | 1.40Å | 1.34Å | |
| C19 | C02 | sing | 1.51Å | 1.55Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | O01 | doub | 1.21Å | 1.23Å | |
| C02 | N03 | sing | 1.35Å | 1.41Å | |
| C18 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | N03 | sing | 1.40Å | 1.50Å | |
| N03 | C04 | sing | 1.47Å | 1.48Å | |
| C04 | C05 | sing | 1.47Å | 1.46Å | |
| C05 | C06 | trip | 1.17Å | 1.17Å | |
| C06 | C07 | sing | 1.43Å | 1.43Å | |
| N12 | C07 | doub | 1.33Å | 1.38Å | Aromatic |
| N12 | N11 | sing | 1.28Å | 1.27Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.40Å | Aromatic |
| N11 | C10 | doub | 1.32Å | 1.38Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F27 | C24 | F25 | 104.7° | 109.5° |
| F27 | C24 | F26 | 101.8° | 109.5° |
| F27 | C24 | C23 | 114.5° | 109.5° |
| F25 | C24 | F26 | 104.0° | 109.5° |
| F25 | C24 | C23 | 116.2° | 109.5° |
| F26 | C24 | C23 | 114.1° | 109.4° |
| C24 | C23 | C22 | 119.2° | 120.0° |
| C24 | C23 | C28 | 122.2° | 120.0° |
| C22 | C23 | C28 | 118.7° | 120.0° |
| C23 | C22 | C21 | 120.1° | 120.0° |
| C23 | C22 | H14 | 119.9° | 120.0° |
| C23 | C28 | C29 | 119.7° | 120.0° |
| C23 | C28 | H15 | 120.2° | 120.0° |
| C22 | C21 | C20 | 123.4° | 120.0° |
| C22 | C21 | H13 | 118.3° | 120.0° |
| C21 | C22 | H14 | 120.0° | 120.0° |
| C28 | C29 | C20 | 121.4° | 120.0° |
| C28 | C29 | C30 | 117.7° | 120.0° |
| C29 | C28 | H15 | 120.1° | 120.0° |
| C21 | C20 | C29 | 116.8° | 120.0° |
| C21 | C20 | C19 | 121.0° | 120.0° |
| C20 | C21 | H13 | 118.3° | 120.1° |
| F31 | C30 | C29 | 114.2° | 109.5° |
| F31 | C30 | F32 | 103.6° | 109.5° |
| F31 | C30 | F33 | 104.1° | 109.5° |
| C20 | C29 | C30 | 120.9° | 120.0° |
| C29 | C20 | C19 | 122.2° | 120.0° |
| C29 | C30 | F32 | 111.2° | 109.4° |
| C29 | C30 | F33 | 118.2° | 109.4° |
| F32 | C30 | F33 | 104.0° | 109.5° |
| C20 | C19 | C02 | 121.7° | 109.5° |
| C20 | C19 | H11 | 106.3° | 109.4° |
| C20 | C19 | H12 | 106.3° | 109.4° |
| C19 | C02 | O01 | 117.7° | 120.0° |
| C19 | C02 | N03 | 125.0° | 120.0° |
| C02 | C19 | H11 | 106.3° | 109.5° |
| C02 | C19 | H12 | 106.3° | 109.5° |
| C16 | C17 | C18 | 121.0° | 120.0° |
| C17 | C16 | C15 | 117.6° | 120.2° |
| C17 | C16 | H8 | 121.2° | 119.9° |
| C16 | C17 | H9 | 119.5° | 120.0° |
| C17 | C18 | C13 | 122.6° | 120.0° |
| C18 | C17 | H9 | 119.5° | 120.0° |
| C17 | C18 | H10 | 118.7° | 120.0° |
| C16 | C15 | C14 | 121.3° | 120.0° |
| C16 | C15 | H7 | 119.4° | 120.0° |
| C15 | C16 | H8 | 121.2° | 119.9° |
| O01 | C02 | N03 | 117.3° | 120.0° |
| C02 | N03 | C13 | 121.9° | 120.0° |
| C02 | N03 | C04 | 123.2° | 120.0° |
| C18 | C13 | C14 | 115.3° | 119.8° |
| C18 | C13 | N03 | 123.7° | 120.1° |
| C13 | C18 | H10 | 118.7° | 120.0° |
| C15 | C14 | C13 | 122.2° | 119.9° |
| C15 | C14 | H1 | 118.9° | 120.1° |
| C14 | C15 | H7 | 119.3° | 119.9° |
| C14 | C13 | N03 | 121.0° | 120.1° |
| C13 | C14 | H1 | 118.9° | 120.0° |
| C13 | N03 | C04 | 114.9° | 120.0° |
| N03 | C04 | C05 | 121.5° | 109.5° |
| N03 | C04 | H3 | 106.4° | 109.4° |
| N03 | C04 | H4 | 106.4° | 109.5° |
| C04 | C05 | C06 | 179.0° | 180.0° |
| C05 | C04 | H3 | 106.4° | 109.5° |
| C05 | C04 | H4 | 106.4° | 109.4° |
| C05 | C06 | C07 | 179.6° | 180.0° |
| C06 | C07 | N12 | 118.3° | 120.2° |
| C06 | C07 | C08 | 121.7° | 120.2° |
| C07 | N12 | N11 | 121.2° | 122.0° |
| N12 | C07 | C08 | 120.1° | 119.6° |
| N12 | N11 | C10 | 122.4° | 122.3° |
| C07 | C08 | C09 | 118.3° | 117.9° |
| C07 | C08 | H5 | 120.9° | 121.0° |
| N11 | C10 | C09 | 120.2° | 120.1° |
| N11 | C10 | H2 | 119.9° | 119.9° |
| C08 | C09 | C10 | 117.8° | 118.1° |
| C09 | C08 | H5 | 120.8° | 121.1° |
| C08 | C09 | H6 | 121.1° | 120.9° |
| C09 | C10 | H2 | 119.9° | 119.9° |
| C10 | C09 | H6 | 121.1° | 121.0° |
| H3 | C04 | H4 | 109.4° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F27 | C24 | F25 | F26 | 106.4° | 120.0° |
| F27 | C24 | F25 | C23 | 127.4° | 120.0° |
| F27 | C24 | F26 | C23 | 123.9° | 120.0° |
| F27 | C24 | C23 | C22 | 118.9° | 120.0° |
| F27 | C24 | C23 | C28 | 61.2° | 60.0° |
| F25 | C24 | F26 | C23 | 127.6° | 120.0° |
| F25 | C24 | C23 | C22 | 3.5° | 120.0° |
| F25 | C24 | C23 | C28 | 176.5° | 60.0° |
| F26 | C24 | C23 | C22 | 124.4° | 0.0° |
| F26 | C24 | C23 | C28 | 55.5° | 180.0° |
| C24 | C23 | C22 | C28 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 179.9° | 180.0° |
| C24 | C23 | C28 | C29 | 179.9° | 179.7° |
| C24 | C23 | C22 | H14 | 0.1° | 0.0° |
| C24 | C23 | C28 | H15 | 0.1° | 0.0° |
| C23 | C22 | C21 | H14 | 180.0° | 180.0° |
| C22 | C23 | C28 | C29 | 0.1° | 0.3° |
| C23 | C22 | C21 | C20 | 0.4° | 0.0° |
| C23 | C22 | C21 | H13 | 179.6° | 180.0° |
| C22 | C23 | C28 | H15 | 179.9° | 180.0° |
| C28 | C23 | C22 | C21 | 0.1° | 0.0° |
| C23 | C28 | C29 | H15 | 180.0° | 179.7° |
| C23 | C28 | C29 | C20 | 0.4° | 0.6° |
| C23 | C28 | C29 | C30 | 179.9° | 180.0° |
| C28 | C23 | C22 | H14 | 179.9° | 180.0° |
| C22 | C21 | C20 | H13 | 180.0° | 180.0° |
| C22 | C21 | C20 | C29 | 0.6° | 0.3° |
| C22 | C21 | C20 | C19 | 179.6° | 180.0° |
| C28 | C29 | C20 | C21 | 0.6° | 0.6° |
| C28 | C29 | C30 | F31 | 107.9° | 120.0° |
| C28 | C29 | C20 | C30 | 179.5° | 179.4° |
| C28 | C29 | C30 | F32 | 8.9° | 120.0° |
| C28 | C29 | C20 | C19 | 179.6° | 179.7° |
| C28 | C29 | C30 | F33 | 129.1° | 0.0° |
| C21 | C20 | C29 | C19 | 179.0° | 179.7° |
| C21 | C20 | C29 | C30 | 179.9° | 180.0° |
| C21 | C20 | C19 | C02 | 89.2° | 95.0° |
| C21 | C20 | C19 | H11 | 149.1° | 145.0° |
| C21 | C20 | C19 | H12 | 32.5° | 25.0° |
| C20 | C21 | C22 | H14 | 179.6° | 180.0° |
| F31 | C30 | C29 | C20 | 71.6° | 60.5° |
| F31 | C30 | C29 | F32 | 116.8° | 120.0° |
| F31 | C30 | C29 | F33 | 123.0° | 120.0° |
| F31 | C30 | F32 | F33 | 108.6° | 120.1° |
| C20 | C29 | C30 | F32 | 171.6° | 59.5° |
| C20 | C29 | C30 | F33 | 51.4° | 179.4° |
| C29 | C20 | C19 | C02 | 89.7° | 84.7° |
| C29 | C20 | C19 | H11 | 32.0° | 35.3° |
| C29 | C20 | C19 | H12 | 148.6° | 155.3° |
| C29 | C20 | C21 | H13 | 179.3° | 179.7° |
| C20 | C29 | C28 | H15 | 179.6° | 179.7° |
| C29 | C30 | F32 | F33 | 128.3° | 119.9° |
| C30 | C29 | C20 | C19 | 0.9° | 0.2° |
| C30 | C29 | C28 | H15 | 0.1° | 0.3° |
| C20 | C19 | C02 | H11 | 121.7° | 120.0° |
| C20 | C19 | C02 | H12 | 121.7° | 120.0° |
| C20 | C19 | C02 | O01 | 25.4° | 5.4° |
| C20 | C19 | C02 | N03 | 153.8° | 174.6° |
| C20 | C19 | H11 | H12 | 114.5° | 120.0° |
| C19 | C20 | C21 | H13 | 0.3° | 0.0° |
| C19 | C02 | O01 | N03 | 179.2° | 180.0° |
| C19 | C02 | N03 | C13 | 1.0° | 4.4° |
| C19 | C02 | N03 | C04 | 179.8° | 175.6° |
| C02 | C19 | H11 | H12 | 114.5° | 120.0° |
| C16 | C17 | C18 | H9 | 180.0° | 179.7° |
| C17 | C16 | C15 | H8 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.3° | 0.3° |
| C17 | C16 | C15 | C14 | 0.0° | 0.1° |
| C17 | C16 | C15 | H7 | 180.0° | 180.0° |
| C16 | C17 | C18 | H10 | 179.7° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.3° |
| C17 | C18 | C13 | H10 | 180.0° | 179.7° |
| C17 | C18 | C13 | C14 | 0.5° | 0.0° |
| C17 | C18 | C13 | N03 | 179.9° | 180.0° |
| C18 | C17 | C16 | H8 | 179.9° | 179.7° |
| C16 | C15 | C14 | H7 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.3° | 0.2° |
| C16 | C15 | C14 | H1 | 179.7° | 179.9° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| O01 | C02 | N03 | C13 | 179.8° | 175.6° |
| O01 | C02 | N03 | C04 | 1.0° | 4.4° |
| O01 | C02 | C19 | H11 | 147.1° | 125.4° |
| O01 | C02 | C19 | H12 | 96.3° | 114.6° |
| C02 | N03 | C13 | C18 | 78.0° | 68.2° |
| C02 | N03 | C13 | C14 | 101.3° | 111.8° |
| C02 | N03 | C13 | C04 | 178.9° | 180.0° |
| C02 | N03 | C04 | C05 | 123.8° | 90.0° |
| C02 | N03 | C04 | H3 | 2.1° | 150.1° |
| C02 | N03 | C04 | H4 | 114.5° | 30.0° |
| N03 | C02 | C19 | H11 | 32.1° | 54.6° |
| N03 | C02 | C19 | H12 | 84.5° | 65.4° |
| C18 | C13 | C14 | C15 | 0.5° | 0.2° |
| C18 | C13 | C14 | N03 | 179.4° | 180.0° |
| C18 | C13 | N03 | C04 | 100.9° | 111.8° |
| C18 | C13 | C14 | H1 | 179.5° | 180.0° |
| C13 | C18 | C17 | H9 | 179.7° | 180.0° |
| C15 | C14 | C13 | H1 | 180.0° | 179.8° |
| C15 | C14 | C13 | N03 | 179.9° | 179.8° |
| C14 | C15 | C16 | H8 | 179.9° | 180.0° |
| C14 | C13 | N03 | C04 | 79.8° | 68.2° |
| C13 | C14 | C15 | H7 | 179.7° | 179.7° |
| C14 | C13 | C18 | H10 | 179.5° | 179.7° |
| C13 | N03 | C04 | C05 | 55.1° | 90.0° |
| N03 | C13 | C14 | H1 | 0.1° | 0.0° |
| C13 | N03 | C04 | H3 | 176.8° | 30.0° |
| C13 | N03 | C04 | H4 | 66.6° | 150.0° |
| N03 | C13 | C18 | H10 | 0.1° | 0.3° |
| N03 | C04 | C05 | H3 | 121.7° | 120.0° |
| N03 | C04 | C05 | H4 | 121.7° | 120.0° |
| N03 | C04 | C05 | C06 | 0.4° | 89.3° |
| N03 | C04 | H3 | H4 | 114.6° | 120.0° |
| C04 | C05 | C06 | C07 | 19.2° | 130.6° |
| C05 | C04 | H3 | H4 | 114.6° | 120.0° |
| C05 | C06 | C07 | N12 | 32.1° | 161.8° |
| C05 | C06 | C07 | C08 | 147.8° | 18.8° |
| C06 | C05 | C04 | H3 | 121.3° | 30.7° |
| C06 | C05 | C04 | H4 | 122.1° | 150.7° |
| C06 | C07 | N12 | C08 | 179.9° | 179.5° |
| C06 | C07 | N12 | N11 | 179.9° | 179.7° |
| C06 | C07 | C08 | C09 | 180.0° | 180.0° |
| C06 | C07 | C08 | H5 | 0.1° | 0.1° |
| C07 | N12 | N11 | C10 | 0.1° | 0.1° |
| N12 | C07 | C08 | C09 | 0.1° | 0.5° |
| N12 | C07 | C08 | H5 | 179.9° | 179.5° |
| N11 | N12 | C07 | C08 | 0.1° | 0.2° |
| N12 | N11 | C10 | C09 | 0.1° | 0.0° |
| N12 | N11 | C10 | H2 | 179.9° | 179.7° |
| C07 | C08 | C09 | H5 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.1° | 0.5° |
| C07 | C08 | C09 | H6 | 179.9° | 179.5° |
| N11 | C10 | C09 | C08 | 0.0° | 0.3° |
| N11 | C10 | C09 | H2 | 180.0° | 179.8° |
| N11 | C10 | C09 | H6 | 180.0° | 179.8° |
| C08 | C09 | C10 | H6 | 180.0° | 179.9° |
| C08 | C09 | C10 | H2 | 180.0° | 179.9° |
| C10 | C09 | C08 | H5 | 179.9° | 179.5° |
| H1 | C14 | C15 | H7 | 0.3° | 0.1° |
| H2 | C10 | C09 | H6 | 0.1° | 0.0° |
| H5 | C08 | C09 | H6 | 0.1° | 0.4° |
| H7 | C15 | C16 | H8 | 0.1° | 0.1° |
| H8 | C16 | C17 | H9 | 0.1° | 0.0° |
| H9 | C17 | C18 | H10 | 0.3° | 0.3° |
| H13 | C21 | C22 | H14 | 0.4° | 0.0° |
