XCI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OP1 | P | sing | 1.61Å | 1.42Å | |
| OP2 | P | sing | 1.61Å | 1.43Å | |
| P | SE1 | sing | 2.27Å | 2.30Å | |
| SE1 | C5' | sing | 1.96Å | 1.96Å | |
| C7 | C5 | sing | 1.51Å | 1.49Å | |
| C5' | C4' | sing | 1.53Å | 1.51Å | |
| C5 | C6 | doub | 1.35Å | 1.34Å | |
| C5 | C4 | sing | 1.42Å | 1.44Å | |
| O3' | C3' | sing | 1.43Å | 1.43Å | |
| C6 | N1 | sing | 1.37Å | 1.38Å | |
| C3' | C4' | sing | 1.55Å | 1.52Å | |
| C3' | C2' | sing | 1.55Å | 1.52Å | |
| C4' | O4' | sing | 1.44Å | 1.43Å | |
| O4 | C4 | doub | 1.22Å | 1.21Å | |
| C4 | N3 | sing | 1.35Å | 1.37Å | |
| O4' | C1' | sing | 1.44Å | 1.40Å | |
| N1 | C1' | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.35Å | 1.37Å | |
| C2' | C1' | sing | 1.54Å | 1.53Å | |
| N3 | C2 | sing | 1.35Å | 1.36Å | |
| C2 | O2 | doub | 1.22Å | 1.21Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| C2' | H2'' | sing | 1.09Å | 1.10Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'' | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| O3' | H1 | sing | 0.97Å | 0.95Å | |
| OP1 | H2 | sing | 0.97Å | 0.95Å | |
| OP2 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP1 | P | OP2 | 120.3° | 102.0° |
| OP1 | P | SE1 | 112.2° | 102.0° |
| P | OP1 | H2 | 109.5° | 114.0° |
| OP2 | P | SE1 | 105.3° | 102.0° |
| P | OP2 | H4 | 109.5° | 114.0° |
| P | SE1 | C5' | 98.1° | 101.0° |
| SE1 | C5' | C4' | 113.7° | 109.5° |
| SE1 | C5' | H5' | 108.4° | 109.5° |
| SE1 | C5' | H5'' | 108.4° | 109.5° |
| C7 | C5 | C6 | 123.2° | 120.4° |
| C7 | C5 | C4 | 118.7° | 120.4° |
| C5 | C7 | H72 | 109.5° | 109.5° |
| C5 | C7 | H73 | 109.4° | 109.5° |
| C5 | C7 | H71 | 109.4° | 109.5° |
| C5' | C4' | C3' | 117.9° | 110.6° |
| C5' | C4' | O4' | 112.0° | 110.6° |
| C5' | C4' | H4' | 106.9° | 110.7° |
| C4' | C5' | H5' | 108.4° | 109.5° |
| C4' | C5' | H5'' | 108.4° | 109.5° |
| C6 | C5 | C4 | 117.9° | 119.1° |
| C5 | C6 | N1 | 123.3° | 119.7° |
| C5 | C6 | H6 | 118.3° | 120.2° |
| C5 | C4 | O4 | 124.6° | 120.3° |
| C5 | C4 | N3 | 115.2° | 119.4° |
| O3' | C3' | C4' | 110.2° | 110.9° |
| O3' | C3' | C2' | 117.2° | 110.9° |
| O3' | C3' | H3' | 110.5° | 110.8° |
| C3' | O3' | H1 | 109.5° | 114.0° |
| C6 | N1 | C1' | 122.7° | 119.7° |
| C6 | N1 | C2 | 121.2° | 120.6° |
| N1 | C6 | H6 | 118.3° | 120.1° |
| C4' | C3' | C2' | 99.6° | 102.1° |
| C3' | C4' | O4' | 105.0° | 103.5° |
| C4' | C3' | H3' | 109.4° | 110.9° |
| C3' | C4' | H4' | 106.8° | 110.7° |
| C3' | C2' | C1' | 102.0° | 104.2° |
| C3' | C2' | H2'' | 111.3° | 110.5° |
| C3' | C2' | H2' | 111.3° | 110.6° |
| C2' | C3' | H3' | 109.3° | 110.9° |
| C4' | O4' | C1' | 109.3° | 107.0° |
| O4' | C4' | H4' | 107.9° | 110.6° |
| O4 | C4 | N3 | 119.4° | 120.3° |
| C4 | N3 | C2 | 127.1° | 120.2° |
| C4 | N3 | H3 | 116.5° | 119.9° |
| O4' | C1' | N1 | 108.1° | 110.0° |
| O4' | C1' | C2' | 106.8° | 107.3° |
| O4' | C1' | H1' | 108.3° | 109.9° |
| C1' | N1 | C2 | 115.9° | 119.7° |
| N1 | C1' | C2' | 119.1° | 109.9° |
| N1 | C1' | H1' | 107.4° | 109.9° |
| N1 | C2 | N3 | 114.8° | 121.0° |
| N1 | C2 | O2 | 122.8° | 119.5° |
| C2' | C1' | H1' | 106.7° | 109.9° |
| C1' | C2' | H2'' | 111.3° | 110.5° |
| C1' | C2' | H2' | 111.3° | 110.5° |
| N3 | C2 | O2 | 122.3° | 119.5° |
| C2 | N3 | H3 | 116.5° | 119.9° |
| H2'' | C2' | H2' | 109.5° | 110.4° |
| H5' | C5' | H5'' | 109.5° | 109.4° |
| H72 | C7 | H73 | 109.5° | 109.5° |
| H72 | C7 | H71 | 109.5° | 109.5° |
| H73 | C7 | H71 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP1 | P | OP2 | SE1 | 127.9° | 105.2° |
| OP1 | P | SE1 | C5' | 174.5° | 180.0° |
| OP1 | P | OP2 | H4 | 180.0° | 180.0° |
| OP2 | P | SE1 | C5' | 41.9° | 74.8° |
| OP2 | P | OP1 | H2 | 180.0° | 74.8° |
| P | SE1 | C5' | C4' | 140.9° | 180.0° |
| P | SE1 | C5' | H5' | 98.5° | 60.0° |
| P | SE1 | C5' | H5'' | 20.3° | 60.0° |
| SE1 | P | OP1 | H2 | 55.3° | 180.0° |
| SE1 | P | OP2 | H4 | 52.1° | 74.8° |
| SE1 | C5' | C4' | H5' | 120.6° | 120.0° |
| SE1 | C5' | C4' | H5'' | 120.6° | 120.0° |
| SE1 | C5' | C4' | C3' | 66.4° | 175.0° |
| SE1 | C5' | C4' | O4' | 55.5° | 70.9° |
| SE1 | C5' | C4' | H4' | 173.4° | 52.0° |
| SE1 | C5' | H5' | H5'' | 118.1° | 120.0° |
| C7 | C5 | C6 | C4 | 174.6° | 179.7° |
| C7 | C5 | C6 | N1 | 178.8° | 180.0° |
| C7 | C5 | C4 | O4 | 8.5° | 0.1° |
| C7 | C5 | C4 | N3 | 178.2° | 180.0° |
| C7 | C5 | C6 | H6 | 1.2° | 0.4° |
| C5 | C7 | H72 | H73 | 120.0° | 120.0° |
| C5 | C7 | H72 | H71 | 120.0° | 120.0° |
| C5 | C7 | H73 | H71 | 120.0° | 120.0° |
| C5' | C4' | C3' | O3' | 71.3° | 86.3° |
| C5' | C4' | C3' | O4' | 125.4° | 118.5° |
| C5' | C4' | C3' | H4' | 120.2° | 123.1° |
| C5' | C4' | C3' | C2' | 164.9° | 155.5° |
| C5' | C4' | O4' | H4' | 117.4° | 123.0° |
| C5' | C4' | O4' | C1' | 154.0° | 158.6° |
| C5' | C4' | C3' | H3' | 50.3° | 37.3° |
| C4' | C5' | H5' | H5'' | 118.1° | 120.0° |
| C5 | C6 | N1 | H6 | 180.0° | 179.6° |
| C6 | C5 | C4 | O4 | 176.6° | 179.8° |
| C6 | C5 | C4 | N3 | 6.9° | 0.4° |
| C5 | C6 | N1 | C1' | 177.2° | 179.9° |
| C5 | C6 | N1 | C2 | 1.3° | 0.0° |
| C6 | C5 | C7 | H72 | 180.0° | 90.0° |
| C6 | C5 | C7 | H73 | 60.0° | 150.0° |
| C6 | C5 | C7 | H71 | 60.0° | 30.0° |
| C4 | C5 | C6 | N1 | 4.2° | 0.3° |
| C5 | C4 | O4 | N3 | 169.3° | 179.8° |
| C5 | C4 | N3 | C2 | 7.8° | 0.0° |
| C4 | C5 | C6 | H6 | 175.8° | 180.0° |
| C4 | C5 | C7 | H72 | 5.5° | 89.7° |
| C4 | C5 | C7 | H73 | 114.6° | 30.3° |
| C4 | C5 | C7 | H71 | 125.4° | 150.3° |
| C5 | C4 | N3 | H3 | 172.2° | 180.0° |
| O3' | C3' | C4' | C2' | 123.8° | 118.2° |
| O3' | C3' | C4' | H3' | 121.7° | 123.6° |
| O3' | C3' | C2' | H3' | 126.7° | 123.6° |
| O3' | C3' | C4' | O4' | 163.3° | 155.2° |
| O3' | C3' | C2' | C1' | 157.2° | 139.1° |
| O3' | C3' | C2' | H2'' | 84.1° | 20.4° |
| O3' | C3' | C2' | H2' | 38.4° | 102.1° |
| O3' | C3' | C4' | H4' | 48.9° | 36.8° |
| C6 | N1 | C1' | O4' | 12.5° | 126.8° |
| C6 | N1 | C1' | C2 | 176.1° | 179.9° |
| C6 | N1 | C1' | C2' | 109.5° | 115.3° |
| C6 | N1 | C2 | N3 | 1.3° | 0.4° |
| C6 | N1 | C2 | O2 | 179.3° | 180.0° |
| C6 | N1 | C1' | H1' | 129.2° | 5.8° |
| C4' | C3' | C2' | H3' | 114.6° | 118.2° |
| C3' | C4' | O4' | H4' | 113.6° | 118.5° |
| C3' | C4' | O4' | C1' | 24.9° | 40.1° |
| C4' | C3' | C2' | C1' | 38.4° | 20.9° |
| C4' | C3' | C2' | H2'' | 157.2° | 97.8° |
| C4' | C3' | C2' | H2' | 80.3° | 139.7° |
| C3' | C4' | C5' | H5' | 54.2° | 65.0° |
| C3' | C4' | C5' | H5'' | 173.0° | 55.0° |
| C4' | C3' | O3' | H1 | 180.0° | 180.0° |
| C2' | C3' | C4' | O4' | 39.5° | 37.0° |
| C3' | C2' | C1' | O4' | 25.6° | 2.1° |
| C3' | C2' | C1' | N1 | 97.1° | 121.6° |
| C3' | C2' | C1' | H2'' | 118.8° | 118.7° |
| C3' | C2' | C1' | H2' | 118.8° | 118.8° |
| C3' | C2' | C1' | H1' | 141.2° | 117.4° |
| C3' | C2' | H2'' | H2' | 123.5° | 122.6° |
| C2' | C3' | C4' | H4' | 74.9° | 81.4° |
| C2' | C3' | O3' | H1 | 67.1° | 67.3° |
| C4' | O4' | C1' | N1 | 128.7° | 146.0° |
| C4' | O4' | C1' | C2' | 0.6° | 26.5° |
| C4' | O4' | C1' | H1' | 115.2° | 92.9° |
| O4' | C4' | C3' | H3' | 75.1° | 81.2° |
| O4' | C4' | C5' | H5' | 176.1° | 49.1° |
| O4' | C4' | C5' | H5'' | 65.1° | 169.0° |
| O4 | C4 | N3 | C2 | 178.1° | 179.9° |
| O4 | C4 | N3 | H3 | 1.9° | 0.1° |
| C4 | N3 | C2 | N1 | 5.0° | 0.4° |
| C4 | N3 | C2 | H3 | 180.0° | 180.0° |
| C4 | N3 | C2 | O2 | 177.0° | 180.0° |
| O4' | C1' | N1 | C2' | 122.0° | 117.9° |
| O4' | C1' | N1 | H1' | 116.7° | 121.1° |
| O4' | C1' | N1 | C2 | 163.5° | 53.3° |
| O4' | C1' | C2' | H1' | 115.7° | 119.4° |
| O4' | C1' | C2' | H2'' | 144.3° | 120.7° |
| O4' | C1' | C2' | H2' | 93.2° | 116.8° |
| C1' | O4' | C4' | H4' | 88.7° | 78.4° |
| N1 | C1' | C2' | H1' | 121.6° | 121.0° |
| C1' | N1 | C2 | N3 | 177.4° | 179.7° |
| C1' | N1 | C2 | O2 | 4.5° | 0.1° |
| N1 | C1' | C2' | H2'' | 21.6° | 119.7° |
| N1 | C1' | C2' | H2' | 144.1° | 2.8° |
| C1' | N1 | C6 | H6 | 2.8° | 0.3° |
| C2 | N1 | C1' | C2' | 74.4° | 64.6° |
| N1 | C2 | N3 | O2 | 178.1° | 179.6° |
| C2 | N1 | C1' | H1' | 46.9° | 174.4° |
| C2 | N1 | C6 | H6 | 178.7° | 179.6° |
| N1 | C2 | N3 | H3 | 175.0° | 179.6° |
| C1' | C2' | H2'' | H2' | 123.5° | 122.6° |
| C1' | C2' | C3' | H3' | 76.1° | 97.3° |
| O2 | C2 | N3 | H3 | 3.0° | 0.0° |
| H1' | C1' | C2' | H2'' | 100.0° | 1.3° |
| H1' | C1' | C2' | H2' | 22.5° | 123.8° |
| H2'' | C2' | C3' | H3' | 42.6° | 144.0° |
| H2' | C2' | C3' | H3' | 165.1° | 21.5° |
| H3' | C3' | C4' | H4' | 170.6° | 160.4° |
| H3' | C3' | O3' | H1 | 59.0° | 56.3° |
| H4' | C4' | C5' | H5' | 66.0° | 172.0° |
| H4' | C4' | C5' | H5'' | 52.8° | 68.1° |
| H72 | C7 | H73 | H71 | 120.0° | 120.0° |
