XTF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C2' | sing | 1.40Å | 1.36Å | |
| O3' | C3' | sing | 1.43Å | 1.43Å | |
| C2' | C3' | sing | 1.53Å | 1.52Å | |
| C2' | C1' | sing | 1.53Å | 1.52Å | |
| C3' | C4' | sing | 1.53Å | 1.53Å | |
| C1' | N1 | sing | 1.46Å | 1.47Å | |
| C1' | C7' | sing | 1.50Å | 1.52Å | |
| O5' | C5' | sing | 1.43Å | 1.42Å | |
| O5' | P | sing | 1.61Å | 1.58Å | |
| OP2 | P | sing | 1.61Å | 1.52Å | |
| N1 | C6 | sing | 1.37Å | 1.33Å | |
| N1 | C2 | sing | 1.35Å | 1.37Å | |
| O2 | C2 | doub | 1.21Å | 1.24Å | |
| C6 | C5 | doub | 1.35Å | 1.37Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | |
| C4' | C5' | sing | 1.53Å | 1.53Å | |
| C4' | C6' | sing | 1.50Å | 1.51Å | |
| C5 | C4 | sing | 1.42Å | 1.40Å | |
| C5 | C5M | sing | 1.51Å | 1.50Å | |
| N3 | C4 | sing | 1.35Å | 1.32Å | |
| C4 | O4 | doub | 1.22Å | 1.24Å | |
| P | OP1 | doub | 1.48Å | 1.49Å | |
| C7' | C6' | doub | 1.29Å | 1.33Å | |
| C2' | H1 | sing | 1.09Å | 1.10Å | |
| C1' | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C5M | H4 | sing | 1.09Å | 1.10Å | |
| C5M | H5 | sing | 1.09Å | 1.10Å | |
| C5M | H6 | sing | 1.09Å | 1.10Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C7' | H8 | sing | 1.08Å | 1.08Å | |
| C6' | H9 | sing | 1.08Å | 1.08Å | |
| C3' | H10 | sing | 1.09Å | 1.10Å | |
| O3' | H11 | sing | 0.97Å | 0.95Å | |
| C4' | H12 | sing | 1.09Å | 1.10Å | |
| C5' | H13 | sing | 1.09Å | 1.10Å | |
| C5' | H14 | sing | 1.09Å | 1.10Å | |
| OP2 | H16 | sing | 0.97Å | 0.95Å | |
| P | OP3 | sing | 1.61Å | 28.26Å | |
| OP3 | H18 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C2' | C3' | 108.6° | 109.7° |
| F | C2' | C1' | 101.3° | 109.7° |
| F | C2' | H1 | 114.2° | 109.7° |
| O3' | C3' | C2' | 108.1° | 109.6° |
| O3' | C3' | C4' | 105.9° | 109.6° |
| O3' | C3' | H10 | 110.5° | 109.8° |
| C3' | O3' | H11 | 109.5° | 114.0° |
| C3' | C2' | C1' | 109.4° | 108.4° |
| C2' | C3' | C4' | 113.9° | 108.4° |
| C3' | C2' | H1 | 111.4° | 109.6° |
| C2' | C3' | H10 | 109.2° | 109.7° |
| C2' | C1' | N1 | 114.3° | 109.4° |
| C2' | C1' | C7' | 107.9° | 110.2° |
| C1' | C2' | H1 | 111.5° | 109.8° |
| C2' | C1' | H2 | 108.6° | 109.4° |
| C3' | C4' | C5' | 115.7° | 109.4° |
| C3' | C4' | C6' | 109.1° | 110.1° |
| C4' | C3' | H10 | 109.1° | 109.6° |
| C3' | C4' | H12 | 107.3° | 109.3° |
| N1 | C1' | C7' | 107.9° | 109.4° |
| C1' | N1 | C6 | 121.0° | 119.7° |
| C1' | N1 | C2 | 119.4° | 119.7° |
| N1 | C1' | H2 | 109.3° | 109.3° |
| C1' | C7' | C6' | 125.2° | 124.1° |
| C7' | C1' | H2 | 108.7° | 109.2° |
| C1' | C7' | H8 | 117.4° | 118.0° |
| C5' | O5' | P | 118.7° | 123.0° |
| O5' | C5' | C4' | 105.5° | 109.5° |
| O5' | C5' | H13 | 110.5° | 109.5° |
| O5' | C5' | H14 | 110.5° | 109.5° |
| O5' | P | OP2 | 108.6° | 109.5° |
| O5' | P | OP1 | 110.6° | 109.5° |
| O5' | P | OP3 | 87.7° | 109.5° |
| OP2 | P | OP1 | 120.1° | 109.5° |
| P | OP2 | H16 | 109.5° | 114.0° |
| OP2 | P | OP3 | 82.2° | 109.5° |
| C6 | N1 | C2 | 119.4° | 120.6° |
| N1 | C6 | C5 | 121.9° | 119.7° |
| N1 | C6 | H3 | 119.0° | 120.1° |
| N1 | C2 | O2 | 122.7° | 119.6° |
| N1 | C2 | N3 | 119.3° | 120.9° |
| O2 | C2 | N3 | 118.0° | 119.5° |
| C6 | C5 | C4 | 117.5° | 119.1° |
| C6 | C5 | C5M | 123.1° | 120.5° |
| C5 | C6 | H3 | 119.1° | 120.1° |
| C2 | N3 | C4 | 122.6° | 120.3° |
| C2 | N3 | H7 | 118.7° | 119.9° |
| C5' | C4' | C6' | 109.6° | 109.4° |
| C5' | C4' | H12 | 107.4° | 109.4° |
| C4' | C5' | H13 | 110.4° | 109.5° |
| C4' | C5' | H14 | 110.5° | 109.4° |
| C4' | C6' | C7' | 124.1° | 124.1° |
| C4' | C6' | H9 | 118.0° | 117.9° |
| C6' | C4' | H12 | 107.5° | 109.2° |
| C4 | C5 | C5M | 119.4° | 120.4° |
| C5 | C4 | N3 | 119.3° | 119.4° |
| C5 | C4 | O4 | 118.1° | 120.3° |
| C5 | C5M | H4 | 109.5° | 109.5° |
| C5 | C5M | H5 | 109.5° | 109.5° |
| C5 | C5M | H6 | 109.4° | 109.4° |
| N3 | C4 | O4 | 122.6° | 120.3° |
| C4 | N3 | H7 | 118.7° | 119.9° |
| OP1 | P | OP3 | 141.6° | 109.5° |
| C6' | C7' | H8 | 117.4° | 118.0° |
| C7' | C6' | H9 | 117.9° | 118.0° |
| H4 | C5M | H5 | 109.5° | 109.5° |
| H4 | C5M | H6 | 109.5° | 109.5° |
| H5 | C5M | H6 | 109.5° | 109.5° |
| H13 | C5' | H14 | 109.4° | 109.5° |
| P | OP3 | H18 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C2' | C3' | O3' | 57.5° | 67.4° |
| F | C2' | C3' | C1' | 109.8° | 119.7° |
| F | C2' | C3' | H1 | 126.6° | 120.5° |
| F | C2' | C1' | H1 | 121.8° | 120.6° |
| F | C2' | C3' | C4' | 174.9° | 52.2° |
| F | C2' | C1' | N1 | 74.6° | 169.5° |
| F | C2' | C1' | C7' | 165.4° | 70.2° |
| F | C2' | C1' | H2 | 47.7° | 49.8° |
| F | C2' | C3' | H10 | 62.8° | 171.9° |
| O3' | C3' | C2' | C4' | 117.4° | 119.6° |
| O3' | C3' | C2' | H10 | 120.3° | 120.7° |
| O3' | C3' | C2' | C1' | 52.3° | 172.9° |
| O3' | C3' | C4' | H10 | 119.0° | 120.6° |
| O3' | C3' | C4' | C5' | 157.1° | 70.7° |
| O3' | C3' | C4' | C6' | 78.9° | 169.1° |
| O3' | C3' | C2' | H1 | 176.0° | 53.1° |
| O3' | C3' | C4' | H12 | 37.2° | 49.1° |
| C3' | C2' | C1' | H1 | 123.6° | 119.7° |
| C2' | C3' | C4' | H10 | 122.3° | 119.7° |
| C3' | C2' | C1' | N1 | 170.9° | 70.8° |
| C3' | C2' | C1' | C7' | 50.8° | 49.5° |
| C2' | C3' | C4' | C5' | 84.3° | 169.7° |
| C2' | C3' | C4' | C6' | 39.8° | 49.4° |
| C3' | C2' | C1' | H2 | 66.8° | 169.5° |
| C2' | C3' | O3' | H11 | 180.0° | 60.1° |
| C2' | C3' | C4' | H12 | 155.9° | 70.6° |
| C1' | C2' | C3' | C4' | 65.1° | 67.5° |
| C2' | C1' | N1 | C7' | 120.0° | 120.7° |
| C2' | C1' | N1 | H2 | 122.0° | 119.7° |
| C2' | C1' | C7' | H2 | 117.6° | 120.1° |
| C2' | C1' | N1 | C6 | 45.5° | 70.5° |
| C2' | C1' | N1 | C2 | 139.0° | 109.2° |
| C2' | C1' | C7' | C6' | 19.8° | 17.2° |
| C2' | C1' | C7' | H8 | 160.2° | 162.9° |
| C1' | C2' | C3' | H10 | 172.6° | 52.2° |
| C3' | C4' | C5' | O5' | 47.2° | 175.0° |
| C3' | C4' | C5' | C6' | 123.7° | 120.7° |
| C3' | C4' | C5' | H12 | 119.8° | 119.7° |
| C3' | C4' | C6' | H12 | 116.0° | 120.1° |
| C3' | C4' | C6' | C7' | 6.1° | 17.1° |
| C4' | C3' | C2' | H1 | 58.5° | 172.7° |
| C3' | C4' | C6' | H9 | 173.9° | 162.9° |
| C4' | C3' | O3' | H11 | 57.5° | 179.0° |
| C3' | C4' | C5' | H13 | 72.2° | 55.0° |
| C3' | C4' | C5' | H14 | 166.6° | 65.0° |
| N1 | C1' | C7' | H2 | 118.4° | 119.6° |
| C1' | N1 | C6 | C2 | 175.5° | 179.7° |
| C1' | N1 | C2 | O2 | 6.0° | 0.0° |
| C1' | N1 | C6 | C5 | 176.9° | 179.9° |
| C1' | N1 | C2 | N3 | 176.5° | 180.0° |
| N1 | C1' | C7' | C6' | 143.7° | 103.1° |
| N1 | C1' | C2' | H1 | 47.2° | 48.9° |
| C1' | N1 | C6 | H3 | 3.1° | 0.0° |
| N1 | C1' | C7' | H8 | 36.3° | 76.9° |
| C7' | C1' | N1 | C6 | 74.5° | 50.2° |
| C7' | C1' | N1 | C2 | 101.0° | 130.1° |
| C1' | C7' | C6' | C4' | 3.5° | 0.5° |
| C1' | C7' | C6' | H8 | 180.0° | 179.9° |
| C7' | C1' | C2' | H1 | 72.8° | 169.2° |
| C1' | C7' | C6' | H9 | 176.6° | 179.6° |
| C5' | O5' | P | OP2 | 177.4° | 175.0° |
| O5' | C5' | C4' | H13 | 119.4° | 120.0° |
| O5' | C5' | C4' | H14 | 119.4° | 120.0° |
| O5' | C5' | C4' | C6' | 76.6° | 64.3° |
| C5' | O5' | P | OP1 | 48.9° | 55.0° |
| O5' | C5' | C4' | H12 | 167.0° | 55.3° |
| O5' | C5' | H13 | H14 | 121.8° | 120.0° |
| C5' | O5' | P | OP3 | 96.5° | 65.0° |
| O5' | P | OP2 | OP1 | 128.5° | 120.0° |
| O5' | P | OP2 | OP3 | 84.9° | 120.0° |
| P | O5' | C5' | C4' | 133.5° | 180.0° |
| O5' | P | OP1 | OP3 | 113.9° | 120.0° |
| P | O5' | C5' | H13 | 107.1° | 60.0° |
| P | O5' | C5' | H14 | 14.1° | 60.0° |
| O5' | P | OP2 | H16 | 128.5° | 180.0° |
| O5' | P | OP3 | H18 | 90.0° | 60.0° |
| OP2 | P | OP1 | OP3 | 118.6° | 120.0° |
| OP2 | P | OP3 | H18 | 90.0° | 60.0° |
| C6 | N1 | C2 | O2 | 178.4° | 179.8° |
| N1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.9° | 0.2° |
| N1 | C6 | C5 | C4 | 1.1° | 0.0° |
| N1 | C6 | C5 | C5M | 180.0° | 180.0° |
| C6 | N1 | C1' | H2 | 167.5° | 169.7° |
| N1 | C2 | O2 | N3 | 177.5° | 180.0° |
| C2 | N1 | C6 | C5 | 1.4° | 0.2° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C1' | H2 | 17.0° | 10.5° |
| C2 | N1 | C6 | H3 | 178.6° | 179.8° |
| N1 | C2 | N3 | H7 | 179.9° | 180.0° |
| O2 | C2 | N3 | C4 | 177.7° | 180.0° |
| O2 | C2 | N3 | H7 | 2.3° | 0.0° |
| C6 | C5 | C4 | C5M | 179.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.2° | 0.3° |
| C6 | C5 | C4 | O4 | 178.7° | 180.0° |
| C6 | C5 | C5M | H4 | 180.0° | 90.0° |
| C6 | C5 | C5M | H5 | 60.0° | 150.0° |
| C6 | C5 | C5M | H6 | 60.0° | 30.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.3° |
| C2 | N3 | C4 | H7 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 179.1° | 180.0° |
| C5' | C4' | C6' | H12 | 116.4° | 119.7° |
| C5' | C4' | C6' | C7' | 121.5° | 137.4° |
| C5' | C4' | C6' | H9 | 58.6° | 42.7° |
| C5' | C4' | C3' | H10 | 38.1° | 49.9° |
| C4' | C5' | H13 | H14 | 121.8° | 120.0° |
| C4' | C6' | C7' | H9 | 180.0° | 179.9° |
| C4' | C6' | C7' | H8 | 176.6° | 179.6° |
| C6' | C4' | C3' | H10 | 162.1° | 70.3° |
| C6' | C4' | C5' | H13 | 164.1° | 175.7° |
| C6' | C4' | C5' | H14 | 42.8° | 55.7° |
| C5 | C4 | N3 | O4 | 178.9° | 179.8° |
| C4 | C5 | C6 | H3 | 178.9° | 180.0° |
| C4 | C5 | C5M | H4 | 1.1° | 90.0° |
| C4 | C5 | C5M | H5 | 118.9° | 30.0° |
| C4 | C5 | C5M | H6 | 121.1° | 150.0° |
| C5 | C4 | N3 | H7 | 179.8° | 179.7° |
| C5M | C5 | C4 | N3 | 179.2° | 179.7° |
| C5M | C5 | C4 | O4 | 0.2° | 0.0° |
| C5M | C5 | C6 | H3 | 0.0° | 0.0° |
| C5 | C5M | H4 | H5 | 120.0° | 120.0° |
| C5 | C5M | H4 | H6 | 120.0° | 120.0° |
| C5 | C5M | H5 | H6 | 120.0° | 120.0° |
| O4 | C4 | N3 | H7 | 0.8° | 0.1° |
| OP1 | P | OP2 | H16 | 0.0° | 60.0° |
| OP1 | P | OP3 | H18 | 90.0° | 180.0° |
| C6' | C7' | C1' | H2 | 97.9° | 137.3° |
| C7' | C6' | C4' | H12 | 122.1° | 102.9° |
| H1 | C2' | C1' | H2 | 169.6° | 70.8° |
| H1 | C2' | C3' | H10 | 63.7° | 67.6° |
| H2 | C1' | C7' | H8 | 82.1° | 42.7° |
| H4 | C5M | H5 | H6 | 120.0° | 120.1° |
| H8 | C7' | C6' | H9 | 3.4° | 0.3° |
| H9 | C6' | C4' | H12 | 57.9° | 77.0° |
| H10 | C3' | O3' | H11 | 60.5° | 60.5° |
| H10 | C3' | C4' | H12 | 81.8° | 169.7° |
| H12 | C4' | C5' | H13 | 47.6° | 64.7° |
| H12 | C4' | C5' | H14 | 73.6° | 175.3° |
| H16 | OP2 | P | OP3 | 146.6° | 60.0° |
