XCT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OP3 | P | sing | 1.61Å | 1.58Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å | |
| P | OP1 | doub | 1.48Å | 1.47Å | |
| P | OP2 | sing | 1.61Å | 1.48Å | |
| P | O6' | sing | 1.61Å | 1.59Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| O6' | C6' | sing | 1.43Å | 1.38Å | |
| C6' | C5' | sing | 1.53Å | 1.51Å | |
| C6' | H6'1 | sing | 1.09Å | 1.10Å | |
| C6' | H6'2 | sing | 1.09Å | 1.10Å | |
| C5' | O5' | sing | 1.43Å | 1.44Å | |
| C5' | C4' | sing | 1.53Å | 1.52Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| O5' | C1' | sing | 1.43Å | 1.42Å | |
| C4' | O4' | sing | 1.43Å | 1.42Å | |
| C4' | C3' | sing | 1.53Å | 1.51Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| O4' | H4T | sing | 0.97Å | 0.95Å | |
| C3' | C2' | sing | 1.53Å | 1.53Å | |
| C3' | H3'1 | sing | 1.09Å | 1.10Å | |
| C3' | H3'2 | sing | 1.09Å | 1.10Å | |
| C2' | C1' | sing | 1.53Å | 1.53Å | |
| C2' | H2'1 | sing | 1.09Å | 1.10Å | |
| C2' | H2'2 | sing | 1.09Å | 1.10Å | |
| C1' | N1 | sing | 1.46Å | 1.46Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| N1 | C2 | sing | 1.35Å | 1.39Å | |
| N1 | C6 | sing | 1.36Å | 1.37Å | |
| C2 | O2 | doub | 1.22Å | 1.26Å | |
| C2 | N3 | sing | 1.33Å | 1.36Å | |
| C6 | C5 | doub | 1.35Å | 1.32Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.41Å | 1.41Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | N3 | doub | 1.33Å | 1.35Å | |
| C4 | N4 | sing | 1.37Å | 1.33Å | |
| N4 | HN41 | sing | 0.97Å | 1.00Å | |
| N4 | HN42 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P | OP3 | HOP3 | 109.5° | 106.8° |
| OP3 | P | OP1 | 107.2° | 109.5° |
| OP3 | P | OP2 | 107.3° | 109.5° |
| OP3 | P | O6' | 105.5° | 109.5° |
| OP1 | P | OP2 | 120.6° | 109.5° |
| OP1 | P | O6' | 107.4° | 109.5° |
| OP2 | P | O6' | 107.9° | 109.5° |
| P | OP2 | HOP2 | 109.5° | 106.8° |
| P | O6' | C6' | 122.1° | 106.8° |
| O6' | C6' | C5' | 109.1° | 109.5° |
| O6' | C6' | H6'1 | 109.7° | 109.5° |
| O6' | C6' | H6'2 | 109.6° | 109.5° |
| C5' | C6' | H6'1 | 109.7° | 109.5° |
| C5' | C6' | H6'2 | 109.6° | 109.5° |
| C6' | C5' | O5' | 108.1° | 109.4° |
| C6' | C5' | C4' | 112.9° | 109.4° |
| C6' | C5' | H5' | 107.6° | 109.4° |
| H6'1 | C6' | H6'2 | 109.2° | 109.5° |
| O5' | C5' | C4' | 107.9° | 109.7° |
| O5' | C5' | H5' | 112.7° | 109.5° |
| C5' | O5' | C1' | 114.0° | 107.6° |
| C4' | C5' | H5' | 107.8° | 109.4° |
| C5' | C4' | O4' | 107.1° | 109.6° |
| C5' | C4' | C3' | 105.7° | 109.0° |
| C5' | C4' | H4' | 114.8° | 109.6° |
| O5' | C1' | C2' | 107.3° | 109.7° |
| O5' | C1' | N1 | 105.7° | 109.4° |
| O5' | C1' | H1' | 114.6° | 109.4° |
| O4' | C4' | C3' | 113.5° | 109.5° |
| O4' | C4' | H4' | 107.3° | 109.5° |
| C4' | O4' | H4T | 109.5° | 106.7° |
| C3' | C4' | H4' | 108.6° | 109.5° |
| C4' | C3' | C2' | 112.1° | 108.6° |
| C4' | C3' | H3'1 | 108.0° | 109.7° |
| C4' | C3' | H3'2 | 108.6° | 109.6° |
| C2' | C3' | H3'1 | 108.0° | 109.6° |
| C2' | C3' | H3'2 | 108.6° | 109.6° |
| C3' | C2' | C1' | 105.7° | 109.0° |
| C3' | C2' | H2'1 | 111.6° | 109.5° |
| C3' | C2' | H2'2 | 110.7° | 109.6° |
| H3'1 | C3' | H3'2 | 111.5° | 109.8° |
| C1' | C2' | H2'1 | 111.5° | 109.5° |
| C1' | C2' | H2'2 | 110.7° | 109.6° |
| C2' | C1' | N1 | 113.2° | 109.4° |
| C2' | C1' | H1' | 107.3° | 109.4° |
| H2'1 | C2' | H2'2 | 106.6° | 109.6° |
| N1 | C1' | H1' | 108.8° | 109.5° |
| C1' | N1 | C2 | 120.7° | 119.9° |
| C1' | N1 | C6 | 118.2° | 119.8° |
| C2 | N1 | C6 | 120.9° | 120.4° |
| N1 | C2 | O2 | 119.0° | 119.5° |
| N1 | C2 | N3 | 118.7° | 121.1° |
| N1 | C6 | C5 | 120.8° | 119.3° |
| N1 | C6 | H6 | 119.6° | 120.4° |
| O2 | C2 | N3 | 122.2° | 119.4° |
| C2 | N3 | C4 | 119.6° | 120.7° |
| C5 | C6 | H6 | 119.6° | 120.4° |
| C6 | C5 | C4 | 118.7° | 119.0° |
| C6 | C5 | H5 | 120.7° | 120.5° |
| C4 | C5 | H5 | 120.6° | 120.5° |
| C5 | C4 | N3 | 121.2° | 119.6° |
| C5 | C4 | N4 | 119.6° | 120.2° |
| N3 | C4 | N4 | 119.2° | 120.2° |
| C4 | N4 | HN41 | 125.3° | 120.1° |
| C4 | N4 | HN42 | 109.5° | 120.0° |
| HN41 | N4 | HN42 | 125.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP3 | P | OP1 | OP2 | 122.9° | 120.0° |
| OP3 | P | OP1 | O6' | 113.0° | 120.0° |
| OP3 | P | OP2 | O6' | 113.3° | 120.0° |
| OP3 | P | OP2 | HOP2 | 115.0° | 59.9° |
| OP3 | P | O6' | C6' | 162.9° | 65.0° |
| HOP3 | OP3 | P | OP1 | 112.9° | 180.0° |
| HOP3 | OP3 | P | OP2 | 17.9° | 60.0° |
| HOP3 | OP3 | P | O6' | 132.8° | 60.0° |
| OP1 | P | OP2 | O6' | 123.8° | 120.0° |
| OP1 | P | OP2 | HOP2 | 7.9° | 60.0° |
| OP1 | P | O6' | C6' | 83.0° | 55.0° |
| OP2 | P | O6' | C6' | 48.5° | 175.0° |
| O6' | P | OP2 | HOP2 | 131.8° | 180.0° |
| P | O6' | C6' | C5' | 156.9° | 180.0° |
| P | O6' | C6' | H6'1 | 83.0° | 60.0° |
| P | O6' | C6' | H6'2 | 36.9° | 60.0° |
| O6' | C6' | C5' | H6'1 | 120.2° | 120.0° |
| O6' | C6' | C5' | H6'2 | 120.0° | 120.0° |
| O6' | C6' | H6'1 | H6'2 | 120.1° | 120.0° |
| O6' | C6' | C5' | O5' | 66.2° | 64.8° |
| O6' | C6' | C5' | C4' | 174.5° | 175.0° |
| O6' | C6' | C5' | H5' | 55.7° | 55.2° |
| C5' | C6' | H6'1 | H6'2 | 120.1° | 120.0° |
| C6' | C5' | O5' | C4' | 122.4° | 120.0° |
| C6' | C5' | O5' | H5' | 118.7° | 119.9° |
| C6' | C5' | C4' | H5' | 118.7° | 119.8° |
| C6' | C5' | O5' | C1' | 171.3° | 172.2° |
| C6' | C5' | C4' | O4' | 60.3° | 58.8° |
| C6' | C5' | C4' | C3' | 178.5° | 178.7° |
| C6' | C5' | C4' | H4' | 58.7° | 61.5° |
| H6'1 | C6' | C5' | O5' | 173.6° | 175.2° |
| H6'1 | C6' | C5' | C4' | 54.4° | 55.0° |
| H6'1 | C6' | C5' | H5' | 64.5° | 64.8° |
| H6'2 | C6' | C5' | O5' | 53.7° | 55.2° |
| H6'2 | C6' | C5' | C4' | 65.5° | 65.0° |
| H6'2 | C6' | C5' | H5' | 175.7° | 175.2° |
| O5' | C5' | C4' | H5' | 121.9° | 120.2° |
| O5' | C5' | C4' | O4' | 179.7° | 178.8° |
| O5' | C5' | C4' | C3' | 59.1° | 61.3° |
| O5' | C5' | C4' | H4' | 60.6° | 58.5° |
| C5' | O5' | C1' | C2' | 65.8° | 67.7° |
| C5' | O5' | C1' | N1 | 173.1° | 172.3° |
| C5' | O5' | C1' | H1' | 53.2° | 52.3° |
| C4' | C5' | O5' | C1' | 66.3° | 67.8° |
| C5' | C4' | O4' | C3' | 116.3° | 119.6° |
| C5' | C4' | O4' | H4' | 123.8° | 120.3° |
| C5' | C4' | C3' | H4' | 123.7° | 119.9° |
| C5' | C4' | O4' | H4T | 77.5° | 179.6° |
| C5' | C4' | C3' | C2' | 60.3° | 53.7° |
| C5' | C4' | C3' | H3'1 | 58.6° | 66.0° |
| C5' | C4' | C3' | H3'2 | 179.7° | 173.4° |
| H5' | C5' | O5' | C1' | 52.6° | 52.4° |
| H5' | C5' | C4' | O4' | 58.4° | 61.0° |
| H5' | C5' | C4' | C3' | 62.9° | 58.8° |
| H5' | C5' | C4' | H4' | 177.4° | 178.7° |
| O5' | C1' | C2' | C3' | 58.7° | 61.3° |
| O5' | C1' | C2' | N1 | 116.2° | 120.0° |
| O5' | C1' | C2' | H1' | 123.6° | 120.0° |
| O5' | C1' | C2' | H2'1 | 179.9° | 178.8° |
| O5' | C1' | C2' | H2'2 | 61.3° | 58.6° |
| O5' | C1' | N1 | H1' | 123.6° | 119.9° |
| O5' | C1' | N1 | C2 | 117.3° | 55.0° |
| O5' | C1' | N1 | C6 | 58.4° | 124.9° |
| O4' | C4' | C3' | H4' | 119.2° | 120.2° |
| O4' | C4' | C3' | C2' | 177.3° | 173.7° |
| O4' | C4' | C3' | H3'1 | 58.4° | 53.9° |
| O4' | C4' | C3' | H3'2 | 62.7° | 66.6° |
| C3' | C4' | O4' | H4T | 38.7° | 60.0° |
| C4' | C3' | C2' | H3'1 | 118.9° | 119.8° |
| C4' | C3' | C2' | H3'2 | 120.0° | 119.7° |
| C4' | C3' | H3'1 | H3'2 | 119.3° | 120.5° |
| C4' | C3' | C2' | C1' | 60.1° | 53.8° |
| C4' | C3' | C2' | H2'1 | 178.5° | 173.6° |
| C4' | C3' | C2' | H2'2 | 59.9° | 66.2° |
| H4' | C4' | O4' | H4T | 158.7° | 60.2° |
| H4' | C4' | C3' | C2' | 63.5° | 66.2° |
| H4' | C4' | C3' | H3'1 | 177.7° | 174.1° |
| H4' | C4' | C3' | H3'2 | 56.6° | 53.5° |
| C2' | C3' | H3'1 | H3'2 | 119.3° | 120.4° |
| C3' | C2' | C1' | H2'1 | 121.4° | 119.8° |
| C3' | C2' | C1' | H2'2 | 120.0° | 119.9° |
| C3' | C2' | H2'1 | H2'2 | 121.0° | 120.2° |
| C3' | C2' | C1' | N1 | 175.0° | 178.6° |
| C3' | C2' | C1' | H1' | 64.9° | 58.7° |
| H3'1 | C3' | C2' | C1' | 58.8° | 66.0° |
| H3'1 | C3' | C2' | H2'1 | 62.6° | 53.8° |
| H3'1 | C3' | C2' | H2'2 | 178.8° | 174.1° |
| H3'2 | C3' | C2' | C1' | 179.8° | 173.5° |
| H3'2 | C3' | C2' | H2'1 | 58.4° | 66.7° |
| H3'2 | C3' | C2' | H2'2 | 60.2° | 53.5° |
| C1' | C2' | H2'1 | H2'2 | 121.0° | 120.3° |
| C2' | C1' | N1 | H1' | 119.2° | 119.9° |
| C2' | C1' | N1 | C2 | 125.5° | 65.2° |
| C2' | C1' | N1 | C6 | 58.8° | 114.9° |
| H2'1 | C2' | C1' | N1 | 63.6° | 58.8° |
| H2'1 | C2' | C1' | H1' | 56.5° | 61.1° |
| H2'2 | C2' | C1' | N1 | 55.0° | 61.5° |
| H2'2 | C2' | C1' | H1' | 175.1° | 178.6° |
| C1' | N1 | C2 | C6 | 175.6° | 179.9° |
| C1' | N1 | C2 | O2 | 5.3° | 0.1° |
| C1' | N1 | C2 | N3 | 178.9° | 180.0° |
| C1' | N1 | C6 | C5 | 178.6° | 179.6° |
| C1' | N1 | C6 | H6 | 1.4° | 0.0° |
| H1' | C1' | N1 | C2 | 6.3° | 175.0° |
| H1' | C1' | N1 | C6 | 178.1° | 5.0° |
| N1 | C2 | O2 | N3 | 175.6° | 179.9° |
| C2 | N1 | C6 | C5 | 2.9° | 0.3° |
| C2 | N1 | C6 | H6 | 177.1° | 180.0° |
| N1 | C2 | N3 | C4 | 3.5° | 0.1° |
| C6 | N1 | C2 | O2 | 179.1° | 180.0° |
| C6 | N1 | C2 | N3 | 3.3° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 179.7° |
| N1 | C6 | C5 | C4 | 2.6° | 0.6° |
| N1 | C6 | C5 | H5 | 177.4° | 180.0° |
| O2 | C2 | N3 | C4 | 179.1° | 180.0° |
| C2 | N3 | C4 | C5 | 3.2° | 0.2° |
| C2 | N3 | C4 | N4 | 179.0° | 179.9° |
| C6 | C5 | C4 | H5 | 180.0° | 179.4° |
| C6 | C5 | C4 | N3 | 2.8° | 0.6° |
| C6 | C5 | C4 | N4 | 179.5° | 179.7° |
| H6 | C6 | C5 | C4 | 177.4° | 179.7° |
| H6 | C6 | C5 | H5 | 2.6° | 0.4° |
| C5 | C4 | N3 | N4 | 177.8° | 179.7° |
| C5 | C4 | N4 | HN41 | 178.9° | 179.7° |
| C5 | C4 | N4 | HN42 | 1.1° | 0.6° |
| H5 | C5 | C4 | N3 | 177.2° | 180.0° |
| H5 | C5 | C4 | N4 | 0.5° | 0.3° |
| N3 | C4 | N4 | HN41 | 1.1° | 0.0° |
| N3 | C4 | N4 | HN42 | 178.9° | 179.8° |
| C4 | N4 | HN41 | HN42 | 180.0° | 179.8° |
