FDU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C09 | sing | 1.43Å | 1.41Å | |
| C13 | F15 | sing | 1.40Å | 1.36Å | |
| C13 | C09 | sing | 1.55Å | 1.52Å | |
| C13 | C16 | sing | 1.54Å | 1.53Å | |
| O20 | C19 | doub | 1.22Å | 1.23Å | |
| C09 | C06 | sing | 1.55Å | 1.53Å | |
| C19 | N18 | sing | 1.34Å | 1.39Å | |
| C19 | N21 | sing | 1.34Å | 1.38Å | |
| C16 | N18 | sing | 1.46Å | 1.46Å | |
| C16 | O08 | sing | 1.44Å | 1.45Å | |
| N18 | C26 | sing | 1.37Å | 1.38Å | |
| N21 | C23 | sing | 1.35Å | 1.37Å | |
| C06 | O08 | sing | 1.44Å | 1.44Å | |
| C06 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | O01 | sing | 1.43Å | 1.41Å | |
| C26 | C25 | doub | 1.37Å | 1.34Å | |
| C23 | O24 | doub | 1.22Å | 1.23Å | |
| C23 | C25 | sing | 1.47Å | 1.47Å | |
| C25 | C28 | sing | 1.43Å | 1.42Å | |
| C28 | C29 | trip | 1.17Å | 1.20Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| O11 | H6 | sing | 0.97Å | 0.95Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| N21 | H9 | sing | 0.97Å | 1.00Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C29 | H11 | sing | 1.05Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C09 | C13 | 111.7° | 110.9° |
| O11 | C09 | C06 | 111.2° | 110.9° |
| O11 | C09 | H5 | 111.3° | 110.7° |
| C09 | O11 | H6 | 109.5° | 114.0° |
| F15 | C13 | C09 | 109.2° | 110.5° |
| F15 | C13 | C16 | 111.7° | 110.4° |
| F15 | C13 | H7 | 113.1° | 110.4° |
| C09 | C13 | C16 | 101.1° | 104.2° |
| C13 | C09 | C06 | 102.8° | 102.1° |
| C13 | C09 | H5 | 109.8° | 110.9° |
| C09 | C13 | H7 | 110.7° | 110.5° |
| C13 | C16 | N18 | 119.1° | 109.9° |
| C13 | C16 | O08 | 108.4° | 107.2° |
| C16 | C13 | H7 | 110.4° | 110.6° |
| C13 | C16 | H8 | 106.4° | 109.9° |
| O20 | C19 | N18 | 124.6° | 119.1° |
| O20 | C19 | N21 | 120.6° | 119.0° |
| C09 | C06 | O08 | 106.2° | 103.5° |
| C09 | C06 | C03 | 113.5° | 110.6° |
| C09 | C06 | H4 | 109.4° | 110.8° |
| C06 | C09 | H5 | 109.7° | 110.9° |
| N18 | C19 | N21 | 114.8° | 121.9° |
| C19 | N18 | C16 | 117.4° | 119.3° |
| C19 | N18 | C26 | 121.8° | 121.4° |
| C19 | N21 | C23 | 126.7° | 120.3° |
| C19 | N21 | H9 | 116.6° | 119.9° |
| N18 | C16 | O08 | 107.6° | 109.9° |
| C16 | N18 | C26 | 120.7° | 119.3° |
| N18 | C16 | H8 | 107.3° | 109.9° |
| C16 | O08 | C06 | 107.9° | 107.0° |
| O08 | C16 | H8 | 107.5° | 110.0° |
| N18 | C26 | C25 | 123.0° | 119.4° |
| N18 | C26 | H10 | 118.5° | 120.3° |
| N21 | C23 | O24 | 122.9° | 120.7° |
| N21 | C23 | C25 | 115.7° | 118.6° |
| C23 | N21 | H9 | 116.6° | 119.8° |
| O08 | C06 | C03 | 107.7° | 110.6° |
| O08 | C06 | H4 | 110.7° | 110.6° |
| C06 | C03 | O01 | 107.8° | 109.5° |
| C06 | C03 | H2 | 109.9° | 109.4° |
| C06 | C03 | H3 | 109.9° | 109.4° |
| C03 | C06 | H4 | 109.4° | 110.6° |
| C03 | O01 | H1 | 109.5° | 114.0° |
| O01 | C03 | H2 | 109.9° | 109.5° |
| O01 | C03 | H3 | 109.9° | 109.5° |
| C26 | C25 | C23 | 118.0° | 118.3° |
| C26 | C25 | C28 | 123.3° | 120.9° |
| C25 | C26 | H10 | 118.5° | 120.3° |
| O24 | C23 | C25 | 121.5° | 120.7° |
| C23 | C25 | C28 | 118.7° | 120.9° |
| C25 | C28 | C29 | 178.2° | 179.9° |
| C28 | C29 | H11 | 180.0° | 180.0° |
| H2 | C03 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C09 | C13 | F15 | 158.2° | 102.2° |
| O11 | C09 | C13 | C06 | 119.3° | 118.2° |
| O11 | C09 | C13 | H5 | 124.1° | 123.5° |
| O11 | C09 | C13 | C16 | 83.9° | 139.2° |
| O11 | C09 | C06 | H5 | 123.6° | 123.5° |
| O11 | C09 | C06 | O08 | 85.2° | 155.3° |
| O11 | C09 | C06 | C03 | 156.7° | 86.3° |
| O11 | C09 | C06 | H4 | 34.2° | 36.7° |
| O11 | C09 | C13 | H7 | 33.1° | 20.3° |
| F15 | C13 | C09 | C16 | 117.8° | 118.6° |
| F15 | C13 | C09 | H7 | 125.1° | 122.5° |
| F15 | C13 | C16 | H7 | 126.8° | 122.5° |
| F15 | C13 | C09 | C06 | 82.5° | 139.6° |
| F15 | C13 | C16 | N18 | 33.2° | 2.8° |
| F15 | C13 | C16 | O08 | 90.2° | 116.7° |
| F15 | C13 | C09 | H5 | 34.2° | 21.3° |
| F15 | C13 | C16 | H8 | 154.5° | 123.8° |
| C09 | C13 | C16 | H7 | 117.2° | 118.8° |
| C13 | C09 | C06 | H5 | 116.8° | 118.2° |
| C09 | C13 | C16 | N18 | 149.2° | 121.5° |
| C09 | C13 | C16 | O08 | 25.8° | 2.0° |
| C13 | C09 | C06 | O08 | 34.4° | 37.1° |
| C13 | C09 | C06 | C03 | 83.6° | 155.5° |
| C13 | C09 | C06 | H4 | 153.9° | 81.5° |
| C13 | C09 | O11 | H6 | 180.0° | 67.3° |
| C09 | C13 | C16 | H8 | 89.5° | 117.5° |
| C16 | C13 | C09 | C06 | 35.4° | 20.9° |
| C13 | C16 | N18 | C19 | 97.8° | 64.8° |
| C13 | C16 | N18 | O08 | 123.8° | 117.8° |
| C13 | C16 | N18 | H8 | 120.8° | 121.0° |
| C13 | C16 | O08 | H8 | 114.7° | 119.4° |
| C13 | C16 | N18 | C26 | 85.2° | 115.0° |
| C13 | C16 | O08 | C06 | 4.9° | 26.5° |
| C16 | C13 | C09 | H5 | 152.0° | 97.3° |
| O20 | C19 | N18 | N21 | 179.6° | 180.0° |
| O20 | C19 | N18 | C16 | 2.7° | 0.0° |
| O20 | C19 | N18 | C26 | 179.7° | 179.7° |
| O20 | C19 | N21 | C23 | 180.0° | 180.0° |
| O20 | C19 | N21 | H9 | 0.1° | 0.0° |
| C09 | C06 | O08 | C16 | 18.3° | 40.1° |
| C09 | C06 | O08 | C03 | 121.9° | 118.5° |
| C09 | C06 | O08 | H4 | 118.6° | 118.7° |
| C09 | C06 | C03 | H4 | 122.4° | 123.1° |
| C09 | C06 | C03 | O01 | 95.9° | 179.5° |
| C09 | C06 | C03 | H2 | 23.9° | 60.5° |
| C09 | C06 | C03 | H3 | 144.4° | 59.5° |
| C06 | C09 | O11 | H6 | 65.8° | 180.0° |
| C06 | C09 | C13 | H7 | 152.4° | 97.9° |
| C19 | N18 | C16 | C26 | 177.0° | 179.8° |
| C19 | N18 | C16 | O08 | 138.5° | 53.1° |
| N18 | C19 | N21 | C23 | 0.5° | 0.0° |
| C19 | N18 | C26 | C25 | 0.7° | 0.6° |
| C19 | N18 | C16 | H8 | 23.1° | 174.2° |
| N18 | C19 | N21 | H9 | 179.5° | 180.0° |
| C19 | N18 | C26 | H10 | 179.3° | 179.8° |
| N21 | C19 | N18 | C16 | 177.7° | 180.0° |
| N21 | C19 | N18 | C26 | 0.8° | 0.3° |
| C19 | N21 | C23 | H9 | 180.0° | 180.0° |
| C19 | N21 | C23 | O24 | 179.6° | 180.0° |
| C19 | N21 | C23 | C25 | 0.0° | 0.0° |
| N18 | C16 | O08 | H8 | 115.3° | 121.1° |
| N18 | C16 | O08 | C06 | 134.9° | 145.9° |
| C16 | N18 | C26 | C25 | 177.5° | 179.7° |
| N18 | C16 | C13 | H7 | 93.6° | 119.8° |
| C16 | N18 | C26 | H10 | 2.5° | 0.0° |
| O08 | C16 | N18 | C26 | 38.5° | 127.2° |
| C16 | O08 | C06 | C03 | 103.6° | 158.5° |
| C16 | O08 | C06 | H4 | 136.9° | 78.6° |
| O08 | C16 | C13 | H7 | 143.0° | 120.8° |
| N18 | C26 | C25 | H10 | 180.0° | 179.7° |
| N18 | C26 | C25 | C23 | 0.2° | 0.6° |
| N18 | C26 | C25 | C28 | 179.6° | 179.7° |
| C26 | N18 | C16 | H8 | 153.9° | 6.0° |
| N21 | C23 | C25 | C26 | 0.1° | 0.3° |
| N21 | C23 | O24 | C25 | 179.5° | 180.0° |
| N21 | C23 | C25 | C28 | 179.9° | 180.0° |
| O08 | C06 | C03 | H4 | 120.3° | 122.9° |
| O08 | C06 | C03 | O01 | 146.9° | 66.5° |
| O08 | C06 | C03 | H2 | 93.4° | 53.5° |
| O08 | C06 | C03 | H3 | 27.1° | 173.5° |
| O08 | C06 | C09 | H5 | 151.2° | 81.2° |
| C06 | O08 | C16 | H8 | 109.8° | 93.0° |
| C06 | C03 | O01 | H2 | 119.7° | 120.0° |
| C06 | C03 | O01 | H3 | 119.7° | 120.0° |
| C06 | C03 | O01 | H1 | 180.0° | 180.0° |
| C06 | C03 | H2 | H3 | 120.7° | 120.0° |
| C03 | C06 | C09 | H5 | 33.1° | 37.3° |
| O01 | C03 | H2 | H3 | 120.8° | 120.0° |
| O01 | C03 | C06 | H4 | 26.6° | 56.4° |
| C26 | C25 | C23 | O24 | 179.5° | 179.7° |
| C26 | C25 | C23 | C28 | 179.8° | 179.7° |
| C26 | C25 | C28 | C29 | 178.0° | 7.9° |
| O24 | C23 | C25 | C28 | 0.3° | 0.0° |
| O24 | C23 | N21 | H9 | 0.4° | 0.0° |
| C23 | C25 | C28 | C29 | 1.8° | 171.8° |
| C25 | C23 | N21 | H9 | 179.9° | 180.0° |
| C23 | C25 | C26 | H10 | 179.8° | 179.7° |
| C28 | C25 | C26 | H10 | 0.4° | 0.0° |
| C25 | C28 | C29 | H11 | 133.2° | 169.1° |
| H1 | O01 | C03 | H2 | 60.2° | 60.1° |
| H1 | O01 | C03 | H3 | 60.3° | 60.0° |
| H2 | C03 | C06 | H4 | 146.3° | 176.4° |
| H3 | C03 | C06 | H4 | 93.2° | 63.6° |
| H4 | C06 | C09 | H5 | 89.3° | 160.2° |
| H5 | C09 | O11 | H6 | 56.8° | 56.4° |
| H5 | C09 | C13 | H7 | 90.9° | 143.8° |
| H7 | C13 | C16 | H8 | 27.7° | 1.2° |
