XE6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3' | C3' | sing | 1.43Å | 1.46Å | |
| C22 | O2' | sing | 1.43Å | 1.43Å | |
| O2' | C2' | sing | 1.43Å | 1.45Å | |
| C3' | C2' | sing | 1.55Å | 1.48Å | |
| C3' | C4' | sing | 1.54Å | 1.51Å | |
| C2' | C1' | sing | 1.55Å | 1.50Å | |
| C4' | C5' | sing | 1.53Å | 1.54Å | |
| C4' | O4' | sing | 1.44Å | 1.45Å | |
| C5' | O5' | sing | 1.43Å | 1.41Å | |
| OP2 | P | sing | 1.61Å | 1.52Å | |
| C1' | O4' | sing | 1.44Å | 1.45Å | |
| C1' | N1 | sing | 1.47Å | 1.47Å | |
| O5' | P | sing | 1.61Å | 1.61Å | |
| O2 | C2 | doub | 1.22Å | 1.23Å | |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| N1 | C6 | sing | 1.36Å | 1.39Å | |
| P | OP1 | doub | 1.48Å | 1.46Å | |
| C2 | N3 | sing | 1.33Å | 1.38Å | |
| C6 | C5 | doub | 1.35Å | 1.38Å | |
| N3 | C4 | doub | 1.33Å | 1.33Å | |
| C5 | C4 | sing | 1.41Å | 1.39Å | |
| C4 | N4 | sing | 1.38Å | 1.30Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| N4 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C1' | H5 | sing | 1.09Å | 1.10Å | |
| C4' | H6 | sing | 1.09Å | 1.10Å | |
| C5' | H7 | sing | 1.09Å | 1.10Å | |
| C5' | H8 | sing | 1.09Å | 1.10Å | |
| OP2 | H10 | sing | 0.97Å | 0.95Å | |
| C3' | H11 | sing | 1.09Å | 1.10Å | |
| O3' | H12 | sing | 0.97Å | 0.95Å | |
| C2' | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| P | OP3 | sing | 1.61Å | 1.60Å | |
| OP3 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3' | C3' | C2' | 112.3° | 110.5° |
| O3' | C3' | C4' | 109.4° | 110.5° |
| O3' | C3' | H11 | 111.0° | 110.5° |
| C3' | O3' | H12 | 109.5° | 114.0° |
| C22 | O2' | C2' | 115.8° | 114.0° |
| O2' | C22 | H14 | 109.5° | 109.5° |
| O2' | C22 | H15 | 109.5° | 109.5° |
| O2' | C22 | H16 | 109.5° | 109.4° |
| O2' | C2' | C3' | 107.1° | 110.9° |
| O2' | C2' | C1' | 109.5° | 110.9° |
| O2' | C2' | H13 | 113.7° | 110.8° |
| C2' | C3' | C4' | 102.9° | 104.2° |
| C3' | C2' | C1' | 99.4° | 102.1° |
| C2' | C3' | H11 | 110.7° | 110.5° |
| C3' | C2' | H13 | 113.3° | 111.0° |
| C3' | C4' | C5' | 114.5° | 109.9° |
| C3' | C4' | O4' | 101.0° | 107.3° |
| C3' | C4' | H6 | 109.8° | 110.1° |
| C4' | C3' | H11 | 110.3° | 110.5° |
| C2' | C1' | O4' | 107.2° | 103.5° |
| C2' | C1' | N1 | 110.2° | 110.6° |
| C2' | C1' | H5 | 109.9° | 110.8° |
| C1' | C2' | H13 | 112.9° | 110.9° |
| C5' | C4' | O4' | 111.0° | 109.8° |
| C4' | C5' | O5' | 109.4° | 109.5° |
| C5' | C4' | H6 | 109.5° | 109.8° |
| C4' | C5' | H7 | 109.5° | 109.4° |
| C4' | C5' | H8 | 109.5° | 109.4° |
| C4' | O4' | C1' | 107.8° | 107.0° |
| O4' | C4' | H6 | 110.7° | 109.9° |
| C5' | O5' | P | 119.8° | 123.0° |
| O5' | C5' | H7 | 109.5° | 109.5° |
| O5' | C5' | H8 | 109.5° | 109.5° |
| OP2 | P | O5' | 111.8° | 109.5° |
| OP2 | P | OP1 | 117.4° | 109.5° |
| P | OP2 | H10 | 109.5° | 114.0° |
| OP2 | P | OP3 | 105.7° | 109.5° |
| O4' | C1' | N1 | 108.5° | 110.6° |
| O4' | C1' | H5 | 110.6° | 110.6° |
| C1' | N1 | C2 | 116.1° | 119.8° |
| C1' | N1 | C6 | 123.8° | 119.9° |
| N1 | C1' | H5 | 110.3° | 110.5° |
| O5' | P | OP1 | 106.3° | 109.5° |
| O5' | P | OP3 | 104.4° | 109.5° |
| O2 | C2 | N1 | 119.9° | 119.5° |
| O2 | C2 | N3 | 121.4° | 119.4° |
| C2 | N1 | C6 | 120.1° | 120.3° |
| N1 | C2 | N3 | 118.7° | 121.1° |
| N1 | C6 | C5 | 120.3° | 119.3° |
| N1 | C6 | H4 | 119.8° | 120.3° |
| OP1 | P | OP3 | 110.6° | 109.4° |
| C2 | N3 | C4 | 122.4° | 120.7° |
| C6 | C5 | C4 | 118.2° | 119.0° |
| C6 | C5 | H3 | 120.9° | 120.5° |
| C5 | C6 | H4 | 119.9° | 120.4° |
| N3 | C4 | C5 | 120.0° | 119.6° |
| N3 | C4 | N4 | 118.2° | 120.2° |
| C5 | C4 | N4 | 121.7° | 120.2° |
| C4 | C5 | H3 | 120.9° | 120.5° |
| C4 | N4 | H1 | 120.0° | 120.0° |
| C4 | N4 | H2 | 120.0° | 120.0° |
| H1 | N4 | H2 | 120.0° | 120.0° |
| H7 | C5' | H8 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H14 | C22 | H16 | 109.4° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.5° |
| P | OP3 | H9 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3' | C3' | C2' | O2' | 48.0° | 20.4° |
| O3' | C3' | C2' | C4' | 117.4° | 118.7° |
| O3' | C3' | C2' | H11 | 124.7° | 122.6° |
| O3' | C3' | C4' | H11 | 122.4° | 122.6° |
| O3' | C3' | C2' | C1' | 161.9° | 97.8° |
| O3' | C3' | C4' | C5' | 77.1° | 119.9° |
| O3' | C3' | C4' | O4' | 163.6° | 120.7° |
| O3' | C3' | C4' | H6 | 46.6° | 1.2° |
| O3' | C3' | C2' | H13 | 78.2° | 144.0° |
| C22 | O2' | C2' | C3' | 171.8° | 91.5° |
| C22 | O2' | C2' | C1' | 81.3° | 155.8° |
| C22 | O2' | C2' | H13 | 45.9° | 32.2° |
| O2' | C22 | H14 | H15 | 120.0° | 120.0° |
| O2' | C22 | H14 | H16 | 120.0° | 120.0° |
| O2' | C22 | H15 | H16 | 120.0° | 120.0° |
| O2' | C2' | C3' | C1' | 113.9° | 118.1° |
| O2' | C2' | C3' | H13 | 126.1° | 123.7° |
| O2' | C2' | C3' | C4' | 69.4° | 139.0° |
| O2' | C2' | C1' | H13 | 127.7° | 123.6° |
| O2' | C2' | C1' | O4' | 82.9° | 155.2° |
| O2' | C2' | C1' | N1 | 159.2° | 86.3° |
| O2' | C2' | C1' | H5 | 37.4° | 36.7° |
| O2' | C2' | C3' | H11 | 172.7° | 102.3° |
| C2' | O2' | C22 | H14 | 180.0° | 180.0° |
| C2' | O2' | C22 | H15 | 60.0° | 60.0° |
| C2' | O2' | C22 | H16 | 60.0° | 60.0° |
| C2' | C3' | C4' | H11 | 118.1° | 118.7° |
| C3' | C2' | C1' | H13 | 120.3° | 118.2° |
| C2' | C3' | C4' | C5' | 163.4° | 121.4° |
| C2' | C3' | C4' | O4' | 44.1° | 2.0° |
| C3' | C2' | C1' | O4' | 29.1° | 37.0° |
| C3' | C2' | C1' | N1 | 88.8° | 155.5° |
| C3' | C2' | C1' | H5 | 149.4° | 81.5° |
| C2' | C3' | C4' | H6 | 72.9° | 117.5° |
| C2' | C3' | O3' | H12 | 180.0° | 179.9° |
| C4' | C3' | C2' | C1' | 44.4° | 20.9° |
| C3' | C4' | C5' | O4' | 113.6° | 117.8° |
| C3' | C4' | C5' | H6 | 123.9° | 121.2° |
| C3' | C4' | O4' | H6 | 116.3° | 119.6° |
| C3' | C4' | C5' | O5' | 53.7° | 175.7° |
| C3' | C4' | O4' | C1' | 25.2° | 26.5° |
| C3' | C4' | C5' | H7 | 66.3° | 64.3° |
| C3' | C4' | C5' | H8 | 173.7° | 55.7° |
| C4' | C3' | O3' | H12 | 66.5° | 65.2° |
| C4' | C3' | C2' | H13 | 164.4° | 97.3° |
| C2' | C1' | O4' | C4' | 2.2° | 40.1° |
| C2' | C1' | O4' | N1 | 119.0° | 118.5° |
| C2' | C1' | O4' | H5 | 119.8° | 118.7° |
| C2' | C1' | N1 | H5 | 121.6° | 123.1° |
| C2' | C1' | N1 | C2 | 82.0° | 64.5° |
| C2' | C1' | N1 | C6 | 98.4° | 115.8° |
| C1' | C2' | C3' | H11 | 73.4° | 139.6° |
| C5' | C4' | O4' | H6 | 121.8° | 120.9° |
| C4' | C5' | O5' | H7 | 120.0° | 120.0° |
| C4' | C5' | O5' | H8 | 120.0° | 120.0° |
| C5' | C4' | O4' | C1' | 147.0° | 145.9° |
| C4' | C5' | O5' | P | 168.8° | 180.0° |
| C4' | C5' | H7 | H8 | 120.0° | 119.9° |
| C5' | C4' | C3' | H11 | 45.3° | 2.7° |
| O4' | C4' | C5' | O5' | 59.9° | 66.4° |
| C4' | O4' | C1' | N1 | 116.9° | 158.6° |
| C4' | O4' | C1' | H5 | 122.0° | 78.6° |
| O4' | C4' | C5' | H7 | 179.9° | 53.6° |
| O4' | C4' | C5' | H8 | 60.1° | 173.5° |
| O4' | C4' | C3' | H11 | 74.1° | 116.7° |
| C5' | O5' | P | OP2 | 41.4° | 175.0° |
| C5' | O5' | P | OP1 | 170.7° | 55.0° |
| O5' | C5' | C4' | H6 | 177.5° | 54.5° |
| O5' | C5' | H7 | H8 | 120.0° | 120.1° |
| C5' | O5' | P | OP3 | 72.4° | 65.0° |
| OP2 | P | O5' | OP1 | 129.3° | 120.0° |
| OP2 | P | O5' | OP3 | 113.7° | 120.0° |
| OP2 | P | OP1 | OP3 | 121.3° | 120.0° |
| OP2 | P | OP3 | H9 | 128.0° | 60.0° |
| O4' | C1' | N1 | H5 | 121.3° | 122.8° |
| O4' | C1' | N1 | C2 | 160.9° | 178.6° |
| O4' | C1' | N1 | C6 | 18.7° | 1.7° |
| C1' | O4' | C4' | H6 | 91.2° | 93.1° |
| O4' | C1' | C2' | H13 | 149.4° | 81.2° |
| C1' | N1 | C2 | O2 | 0.9° | 0.1° |
| C1' | N1 | C2 | C6 | 179.7° | 179.7° |
| C1' | N1 | C2 | N3 | 179.7° | 179.7° |
| C1' | N1 | C6 | C5 | 176.2° | 179.7° |
| C1' | N1 | C6 | H4 | 3.8° | 0.1° |
| N1 | C1' | C2' | H13 | 31.5° | 37.3° |
| O5' | P | OP1 | OP3 | 112.7° | 120.0° |
| P | O5' | C5' | H7 | 71.3° | 60.1° |
| P | O5' | C5' | H8 | 48.8° | 60.0° |
| O5' | P | OP2 | H10 | 123.2° | 180.0° |
| O5' | P | OP3 | H9 | 114.0° | 60.0° |
| O2 | C2 | N1 | N3 | 178.8° | 179.7° |
| O2 | C2 | N1 | C6 | 178.8° | 179.8° |
| O2 | C2 | N3 | C4 | 178.8° | 179.9° |
| C2 | N1 | C6 | C5 | 4.2° | 0.5° |
| N1 | C2 | N3 | C4 | 2.4° | 0.3° |
| C2 | N1 | C6 | H4 | 175.8° | 179.7° |
| C2 | N1 | C1' | H5 | 39.6° | 58.6° |
| C6 | N1 | C2 | N3 | 0.0° | 0.5° |
| N1 | C6 | C5 | H4 | 180.0° | 179.8° |
| N1 | C6 | C5 | C4 | 5.9° | 0.3° |
| N1 | C6 | C5 | H3 | 174.1° | 179.8° |
| C6 | N1 | C1' | H5 | 140.0° | 121.2° |
| OP1 | P | OP2 | H10 | 0.0° | 60.0° |
| OP1 | P | OP3 | H9 | 0.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.6° | 0.0° |
| C2 | N3 | C4 | N4 | 178.1° | 180.0° |
| C6 | C5 | C4 | N3 | 3.5° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | N4 | 177.8° | 180.0° |
| N3 | C4 | C5 | N4 | 178.7° | 180.0° |
| N3 | C4 | N4 | H1 | 0.0° | 0.0° |
| N3 | C4 | N4 | H2 | 180.0° | 180.0° |
| N3 | C4 | C5 | H3 | 176.5° | 179.9° |
| C5 | C4 | N4 | H1 | 178.7° | 180.0° |
| C5 | C4 | N4 | H2 | 1.3° | 0.0° |
| C4 | C5 | C6 | H4 | 174.1° | 179.9° |
| C4 | N4 | H1 | H2 | 180.0° | 180.0° |
| N4 | C4 | C5 | H3 | 2.2° | 0.1° |
| H3 | C5 | C6 | H4 | 5.9° | 0.0° |
| H5 | C1' | C2' | H13 | 90.4° | 160.2° |
| H6 | C4' | C5' | H7 | 57.6° | 174.5° |
| H6 | C4' | C5' | H8 | 62.5° | 65.5° |
| H6 | C4' | C3' | H11 | 169.0° | 123.8° |
| H10 | OP2 | P | OP3 | 123.9° | 60.0° |
| H11 | C3' | O3' | H12 | 55.4° | 57.3° |
| H11 | C3' | C2' | H13 | 46.6° | 21.4° |
| H14 | C22 | H15 | H16 | 120.0° | 120.0° |
