U3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C14 | doub | 1.22Å | 1.18Å | |
| O13 | C12 | sing | 1.36Å | 1.46Å | |
| C14 | C12 | sing | 1.47Å | 1.51Å | |
| C14 | N16 | sing | 1.34Å | 1.47Å | |
| C12 | C11 | doub | 1.37Å | 1.48Å | |
| N16 | C17 | doub | 1.32Å | 1.47Å | |
| C11 | N18 | sing | 1.38Å | 1.47Å | |
| C11 | C09 | sing | 1.48Å | 1.54Å | |
| C17 | N18 | sing | 1.35Å | 1.49Å | |
| C17 | C19 | sing | 1.48Å | 1.58Å | |
| F27 | C25 | sing | 1.40Å | 1.37Å | |
| O10 | C09 | doub | 1.22Å | 1.21Å | |
| C09 | N08 | sing | 1.35Å | 1.45Å | |
| C19 | C20 | doub | 1.40Å | 1.36Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.51Å | 1.49Å | |
| C25 | F26 | sing | 1.40Å | 1.35Å | |
| C25 | F28 | sing | 1.40Å | 1.37Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| N08 | C07 | sing | 1.46Å | 1.45Å | |
| C23 | C22 | sing | 1.38Å | 1.35Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.56Å | |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| C06 | C05 | sing | 1.51Å | 1.56Å | |
| C04 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| O02 | C03 | sing | 1.36Å | 1.41Å | |
| C05 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | N31 | doub | 1.32Å | 1.34Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| N31 | C30 | sing | 1.32Å | 1.34Å | Aromatic |
| C29 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C30 | H14 | sing | 1.08Å | 1.08Å | |
| N08 | H15 | sing | 0.97Å | 1.00Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å | |
| O13 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C14 | C12 | 120.7° | 120.5° |
| O15 | C14 | N16 | 118.9° | 120.5° |
| O13 | C12 | C14 | 120.6° | 121.0° |
| O13 | C12 | C11 | 120.4° | 120.9° |
| C12 | O13 | H17 | 109.5° | 114.0° |
| C12 | C14 | N16 | 120.5° | 119.0° |
| C14 | C12 | C11 | 119.0° | 118.1° |
| C14 | N16 | C17 | 119.8° | 121.0° |
| C12 | C11 | N18 | 119.9° | 118.9° |
| C12 | C11 | C09 | 124.4° | 120.6° |
| N16 | C17 | N18 | 120.1° | 122.1° |
| N16 | C17 | C19 | 122.1° | 118.9° |
| N18 | C11 | C09 | 115.7° | 120.6° |
| C11 | N18 | C17 | 120.7° | 121.0° |
| C11 | N18 | H16 | 119.6° | 119.5° |
| C11 | C09 | O10 | 122.9° | 120.0° |
| C11 | C09 | N08 | 114.8° | 120.0° |
| N18 | C17 | C19 | 117.8° | 119.0° |
| C17 | N18 | H16 | 119.6° | 119.5° |
| C17 | C19 | C20 | 119.3° | 120.1° |
| C17 | C19 | C24 | 120.6° | 120.1° |
| F27 | C25 | C24 | 109.9° | 109.4° |
| F27 | C25 | F26 | 110.0° | 109.5° |
| F27 | C25 | F28 | 108.8° | 109.5° |
| O10 | C09 | N08 | 122.3° | 120.0° |
| C09 | N08 | C07 | 124.6° | 120.0° |
| C09 | N08 | H15 | 117.7° | 120.0° |
| C20 | C19 | C24 | 120.1° | 119.7° |
| C19 | C20 | C21 | 120.0° | 119.9° |
| C19 | C20 | H10 | 120.0° | 120.1° |
| C19 | C24 | C25 | 121.3° | 120.1° |
| C19 | C24 | C23 | 119.6° | 119.8° |
| C20 | C21 | C22 | 119.8° | 120.1° |
| C21 | C20 | H10 | 120.0° | 120.0° |
| C20 | C21 | H11 | 120.1° | 119.9° |
| C24 | C25 | F26 | 111.3° | 109.4° |
| C24 | C25 | F28 | 108.5° | 109.5° |
| C25 | C24 | C23 | 119.1° | 120.1° |
| F26 | C25 | F28 | 108.2° | 109.5° |
| C24 | C23 | C22 | 120.3° | 120.2° |
| C24 | C23 | H13 | 119.8° | 119.9° |
| C21 | C22 | C23 | 120.2° | 120.3° |
| C22 | C21 | H11 | 120.1° | 120.0° |
| C21 | C22 | H12 | 119.9° | 119.8° |
| N08 | C07 | C06 | 107.7° | 109.5° |
| N08 | C07 | H8 | 109.9° | 109.5° |
| N08 | C07 | H9 | 109.9° | 109.5° |
| C07 | N08 | H15 | 117.7° | 120.0° |
| C23 | C22 | H12 | 119.9° | 119.8° |
| C22 | C23 | H13 | 119.8° | 120.0° |
| C07 | C06 | C05 | 112.3° | 109.5° |
| C07 | C06 | H6 | 108.8° | 109.5° |
| C07 | C06 | H7 | 108.7° | 109.5° |
| C06 | C07 | H8 | 109.9° | 109.4° |
| C06 | C07 | H9 | 109.9° | 109.4° |
| C01 | O02 | C03 | 115.3° | 117.0° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.4° | 109.5° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| C06 | C05 | C04 | 121.5° | 120.8° |
| C06 | C05 | C29 | 121.4° | 120.8° |
| C05 | C06 | H6 | 108.7° | 109.5° |
| C05 | C06 | H7 | 108.8° | 109.5° |
| C05 | C04 | C03 | 120.6° | 119.2° |
| C04 | C05 | C29 | 117.0° | 118.5° |
| C05 | C04 | H5 | 119.7° | 120.4° |
| C04 | C03 | O02 | 120.2° | 119.7° |
| C04 | C03 | N31 | 120.3° | 120.6° |
| C03 | C04 | H5 | 119.7° | 120.4° |
| O02 | C03 | N31 | 119.5° | 119.7° |
| C05 | C29 | C30 | 120.1° | 119.3° |
| C05 | C29 | H1 | 120.0° | 120.3° |
| C03 | N31 | C30 | 121.0° | 121.7° |
| C29 | C30 | N31 | 121.0° | 120.9° |
| C30 | C29 | H1 | 119.9° | 120.4° |
| C29 | C30 | H14 | 119.5° | 119.5° |
| N31 | C30 | H14 | 119.5° | 119.6° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H6 | C06 | H7 | 109.4° | 109.4° |
| H8 | C07 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C14 | C12 | O13 | 0.2° | 0.0° |
| O15 | C14 | C12 | N16 | 180.0° | 180.0° |
| O15 | C14 | C12 | C11 | 179.9° | 179.9° |
| O15 | C14 | N16 | C17 | 180.0° | 180.0° |
| O13 | C12 | C14 | C11 | 179.7° | 179.9° |
| O13 | C12 | C14 | N16 | 179.8° | 180.0° |
| O13 | C12 | C11 | N18 | 179.9° | 180.0° |
| O13 | C12 | C11 | C09 | 0.2° | 0.2° |
| C12 | C14 | N16 | C17 | 0.0° | 0.0° |
| C14 | C12 | C11 | N18 | 0.2° | 0.1° |
| C14 | C12 | C11 | C09 | 179.9° | 179.7° |
| C14 | C12 | O13 | H17 | 0.1° | 0.1° |
| N16 | C14 | C12 | C11 | 0.1° | 0.1° |
| C14 | N16 | C17 | N18 | 0.0° | 0.0° |
| C14 | N16 | C17 | C19 | 179.6° | 180.0° |
| C12 | C11 | N18 | C09 | 179.9° | 179.8° |
| C12 | C11 | N18 | C17 | 0.2° | 0.1° |
| C12 | C11 | C09 | O10 | 12.4° | 5.2° |
| C12 | C11 | C09 | N08 | 167.9° | 174.8° |
| C12 | C11 | N18 | H16 | 179.8° | 179.8° |
| C11 | C12 | O13 | H17 | 179.8° | 180.0° |
| N16 | C17 | N18 | C11 | 0.1° | 0.0° |
| N16 | C17 | N18 | C19 | 179.6° | 180.0° |
| N16 | C17 | C19 | C20 | 117.3° | 180.0° |
| N16 | C17 | C19 | C24 | 64.0° | 0.2° |
| N16 | C17 | N18 | H16 | 179.9° | 179.7° |
| C11 | N18 | C17 | H16 | 180.0° | 179.7° |
| C11 | N18 | C17 | C19 | 179.7° | 179.9° |
| N18 | C11 | C09 | O10 | 167.6° | 175.0° |
| N18 | C11 | C09 | N08 | 12.1° | 5.0° |
| C09 | C11 | N18 | C17 | 179.9° | 179.7° |
| C11 | C09 | O10 | N08 | 179.7° | 180.0° |
| C11 | C09 | N08 | C07 | 179.3° | 174.9° |
| C11 | C09 | N08 | H15 | 0.7° | 5.1° |
| C09 | C11 | N18 | H16 | 0.1° | 0.0° |
| N18 | C17 | C19 | C20 | 63.1° | 0.0° |
| N18 | C17 | C19 | C24 | 115.6° | 179.7° |
| C17 | C19 | C20 | C24 | 178.7° | 179.7° |
| C17 | C19 | C20 | C21 | 179.5° | 179.9° |
| C17 | C19 | C24 | C25 | 1.1° | 0.0° |
| C17 | C19 | C24 | C23 | 179.6° | 179.7° |
| C17 | C19 | C20 | H10 | 0.5° | 0.0° |
| C19 | C17 | N18 | H16 | 0.3° | 0.2° |
| F27 | C25 | C24 | C19 | 69.9° | 60.0° |
| F27 | C25 | C24 | F26 | 122.2° | 120.0° |
| F27 | C25 | C24 | F28 | 118.8° | 120.0° |
| F27 | C25 | F26 | F28 | 118.8° | 120.0° |
| F27 | C25 | C24 | C23 | 109.4° | 120.3° |
| O10 | C09 | N08 | C07 | 0.4° | 5.1° |
| O10 | C09 | N08 | H15 | 179.6° | 174.9° |
| C09 | N08 | C07 | H15 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 137.2° | 180.0° |
| C09 | N08 | C07 | H8 | 103.1° | 60.0° |
| C09 | N08 | C07 | H9 | 17.5° | 60.0° |
| C19 | C20 | C21 | H10 | 180.0° | 179.9° |
| C20 | C19 | C24 | C25 | 179.8° | 179.7° |
| C20 | C19 | C24 | C23 | 0.9° | 0.6° |
| C19 | C20 | C21 | C22 | 0.3° | 0.1° |
| C19 | C20 | C21 | H11 | 179.7° | 180.0° |
| C24 | C19 | C20 | C21 | 0.8° | 0.3° |
| C19 | C24 | C25 | C23 | 179.3° | 179.7° |
| C19 | C24 | C25 | F26 | 52.3° | 180.0° |
| C19 | C24 | C25 | F28 | 171.3° | 60.0° |
| C19 | C24 | C23 | C22 | 0.5° | 0.6° |
| C24 | C19 | C20 | H10 | 179.2° | 179.8° |
| C19 | C24 | C23 | H13 | 179.5° | 179.7° |
| C20 | C21 | C22 | H11 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.1° |
| C20 | C21 | C22 | H12 | 180.0° | 180.0° |
| C24 | C25 | F26 | F28 | 119.2° | 120.0° |
| C25 | C24 | C23 | C22 | 179.8° | 179.7° |
| C25 | C24 | C23 | H13 | 0.2° | 0.0° |
| F26 | C25 | C24 | C23 | 128.4° | 0.3° |
| F28 | C25 | C24 | C23 | 9.4° | 119.7° |
| C24 | C23 | C22 | C21 | 0.1° | 0.3° |
| C24 | C23 | C22 | H13 | 180.0° | 179.7° |
| C24 | C23 | C22 | H12 | 179.9° | 179.7° |
| C21 | C22 | C23 | H12 | 180.0° | 179.9° |
| C22 | C21 | C20 | H10 | 179.6° | 180.0° |
| C21 | C22 | C23 | H13 | 179.9° | 180.0° |
| N08 | C07 | C06 | H8 | 119.7° | 120.0° |
| N08 | C07 | C06 | H9 | 119.7° | 120.1° |
| N08 | C07 | C06 | C05 | 50.5° | 180.0° |
| N08 | C07 | C06 | H6 | 170.9° | 60.0° |
| N08 | C07 | C06 | H7 | 70.0° | 60.0° |
| N08 | C07 | H8 | H9 | 120.8° | 120.1° |
| C23 | C22 | C21 | H11 | 180.0° | 180.0° |
| C07 | C06 | C05 | H6 | 120.5° | 120.0° |
| C07 | C06 | C05 | H7 | 120.4° | 120.0° |
| C07 | C06 | C05 | C04 | 123.6° | 90.0° |
| C07 | C06 | C05 | C29 | 56.4° | 90.0° |
| C07 | C06 | H6 | H7 | 118.7° | 120.0° |
| C06 | C07 | H8 | H9 | 120.8° | 119.9° |
| C06 | C07 | N08 | H15 | 42.8° | 0.0° |
| C01 | O02 | C03 | C04 | 13.8° | 179.5° |
| C01 | O02 | C03 | N31 | 165.8° | 0.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H4 | 120.0° | 120.0° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C06 | C05 | C04 | C29 | 179.9° | 180.0° |
| C06 | C05 | C04 | C03 | 179.9° | 179.5° |
| C06 | C05 | C29 | C30 | 180.0° | 180.0° |
| C06 | C05 | C29 | H1 | 0.0° | 0.3° |
| C06 | C05 | C04 | H5 | 0.1° | 0.0° |
| C05 | C06 | H6 | H7 | 118.7° | 120.0° |
| C05 | C06 | C07 | H8 | 69.2° | 60.0° |
| C05 | C06 | C07 | H9 | 170.2° | 59.9° |
| C05 | C04 | C03 | H5 | 180.0° | 179.6° |
| C05 | C04 | C03 | O02 | 180.0° | 179.8° |
| C05 | C04 | C03 | N31 | 0.3° | 0.7° |
| C04 | C05 | C29 | C30 | 0.1° | 0.0° |
| C04 | C05 | C29 | H1 | 179.9° | 179.7° |
| C04 | C05 | C06 | H6 | 115.9° | 150.0° |
| C04 | C05 | C06 | H7 | 3.2° | 30.0° |
| C04 | C03 | O02 | N31 | 179.7° | 179.5° |
| C03 | C04 | C05 | C29 | 0.2° | 0.5° |
| C04 | C03 | N31 | C30 | 0.3° | 0.5° |
| O02 | C03 | N31 | C30 | 180.0° | 180.0° |
| C03 | O02 | C01 | H2 | 180.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| C03 | O02 | C01 | H4 | 60.0° | 180.0° |
| O02 | C03 | C04 | H5 | 0.0° | 0.2° |
| C05 | C29 | C30 | H1 | 180.0° | 179.7° |
| C05 | C29 | C30 | N31 | 0.1° | 0.2° |
| C29 | C05 | C04 | H5 | 179.8° | 180.0° |
| C29 | C05 | C06 | H6 | 64.0° | 30.0° |
| C29 | C05 | C06 | H7 | 176.9° | 150.0° |
| C05 | C29 | C30 | H14 | 179.9° | 179.8° |
| C03 | N31 | C30 | C29 | 0.2° | 0.0° |
| N31 | C03 | C04 | H5 | 179.7° | 179.7° |
| C03 | N31 | C30 | H14 | 179.8° | 179.9° |
| C29 | C30 | N31 | H14 | 180.0° | 179.9° |
| N31 | C30 | C29 | H1 | 179.9° | 179.9° |
| H1 | C29 | C30 | H14 | 0.1° | 0.1° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H6 | C06 | C07 | H8 | 51.2° | 180.0° |
| H6 | C06 | C07 | H9 | 69.4° | 60.1° |
| H7 | C06 | C07 | H8 | 170.3° | 60.0° |
| H7 | C06 | C07 | H9 | 49.7° | 180.0° |
| H8 | C07 | N08 | H15 | 76.9° | 120.0° |
| H9 | C07 | N08 | H15 | 162.5° | 120.0° |
| H10 | C20 | C21 | H11 | 0.3° | 0.0° |
| H11 | C21 | C22 | H12 | 0.0° | 0.0° |
| H12 | C22 | C23 | H13 | 0.1° | 0.0° |
