XGU
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 | 1.48Å | |
| P | OP2 | sing | 1.61Å | 1.48Å | |
| P | O6' | sing | 1.61Å | 1.61Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| O6' | C6' | sing | 1.43Å | 1.42Å | |
| C6' | C5' | sing | 1.53Å | 1.52Å | |
| 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 | 1.41Å | |
| C4' | O4' | sing | 1.43Å | 1.42Å | |
| C4' | C3' | sing | 1.53Å | 1.54Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| O4' | H4T' | sing | 0.97Å | 0.95Å | |
| C3' | C2' | sing | 1.53Å | 1.54Å | |
| C3' | H3'1 | sing | 1.09Å | 1.10Å | |
| C3' | H3'2 | sing | 1.09Å | 1.10Å | |
| C2' | C1' | sing | 1.53Å | 1.52Å | |
| C2' | H2'1 | sing | 1.09Å | 1.10Å | |
| C2' | H2'2 | sing | 1.09Å | 1.10Å | |
| C1' | N9 | sing | 1.47Å | 1.44Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| N9 | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.37Å | |
| C5 | C6 | sing | 1.41Å | 1.40Å | |
| N3 | C2 | doub | 1.31Å | 1.32Å | |
| C2 | N2 | sing | 1.37Å | 1.34Å | |
| C2 | N1 | sing | 1.36Å | 1.39Å | |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å | |
| N1 | C6 | sing | 1.35Å | 1.40Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C6 | O6 | doub | 1.22Å | 1.28Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P | OP3 | HOP3 | 109.5° | 106.8° |
| OP3 | P | OP1 | 110.2° | 109.5° |
| OP3 | P | OP2 | 107.8° | 109.4° |
| OP3 | P | O6' | 108.8° | 109.5° |
| OP1 | P | OP2 | 116.4° | 109.5° |
| OP1 | P | O6' | 106.5° | 109.5° |
| OP2 | P | O6' | 106.8° | 109.5° |
| P | OP2 | HOP2 | 109.5° | 106.8° |
| P | O6' | C6' | 118.9° | 106.8° |
| O6' | C6' | C5' | 109.8° | 109.5° |
| O6' | C6' | H6'1 | 109.3° | 109.4° |
| O6' | C6' | H6'2 | 109.3° | 109.5° |
| C5' | C6' | H6'1 | 109.2° | 109.5° |
| C5' | C6' | H6'2 | 109.4° | 109.5° |
| C6' | C5' | O5' | 110.0° | 109.4° |
| C6' | C5' | C4' | 113.2° | 109.4° |
| C6' | C5' | H5' | 105.7° | 109.4° |
| H6'1 | C6' | H6'2 | 109.8° | 109.5° |
| O5' | C5' | C4' | 106.8° | 109.8° |
| O5' | C5' | H5' | 112.3° | 109.5° |
| C5' | O5' | C1' | 112.4° | 107.6° |
| C4' | C5' | H5' | 109.0° | 109.4° |
| C5' | C4' | O4' | 109.9° | 109.6° |
| C5' | C4' | C3' | 109.9° | 109.0° |
| C5' | C4' | H4' | 109.3° | 109.6° |
| O5' | C1' | C2' | 109.8° | 109.8° |
| O5' | C1' | N9 | 104.3° | 109.4° |
| O5' | C1' | H1' | 114.1° | 109.4° |
| O4' | C4' | C3' | 110.7° | 109.6° |
| O4' | C4' | H4' | 108.5° | 109.5° |
| C4' | O4' | H4T' | 109.5° | 106.8° |
| C3' | C4' | H4' | 108.5° | 109.5° |
| C4' | C3' | C2' | 111.0° | 108.6° |
| C4' | C3' | H3'1 | 108.6° | 109.6° |
| C4' | C3' | H3'2 | 109.0° | 109.6° |
| C2' | C3' | H3'1 | 108.6° | 109.6° |
| C2' | C3' | H3'2 | 108.9° | 109.6° |
| C3' | C2' | C1' | 110.3° | 109.0° |
| C3' | C2' | H2'1 | 109.0° | 109.5° |
| C3' | C2' | H2'2 | 109.2° | 109.6° |
| H3'1 | C3' | H3'2 | 110.7° | 109.7° |
| C1' | C2' | H2'1 | 109.0° | 109.6° |
| C1' | C2' | H2'2 | 109.2° | 109.6° |
| C2' | C1' | N9 | 113.3° | 109.4° |
| C2' | C1' | H1' | 105.1° | 109.5° |
| H2'1 | C2' | H2'2 | 110.1° | 109.6° |
| N9 | C1' | H1' | 110.5° | 109.4° |
| C1' | N9 | C8 | 127.8° | 126.3° |
| C1' | N9 | C4 | 123.3° | 126.2° |
| C8 | N9 | C4 | 108.7° | 107.5° |
| N9 | C8 | N7 | 108.3° | 109.8° |
| N9 | C8 | H8 | 125.9° | 125.1° |
| N9 | C4 | C5 | 106.3° | 106.1° |
| N9 | C4 | N3 | 131.8° | 134.2° |
| N7 | C8 | H8 | 125.9° | 125.1° |
| C8 | N7 | C5 | 108.9° | 109.4° |
| N7 | C5 | C4 | 107.7° | 107.2° |
| N7 | C5 | C6 | 133.0° | 134.2° |
| C5 | C4 | N3 | 121.9° | 119.7° |
| C4 | C5 | C6 | 119.2° | 118.6° |
| C4 | N3 | C2 | 119.5° | 121.1° |
| C5 | C6 | N1 | 117.4° | 118.3° |
| C5 | C6 | O6 | 121.2° | 120.8° |
| N3 | C2 | N2 | 119.6° | 119.1° |
| N3 | C2 | N1 | 121.0° | 121.9° |
| N2 | C2 | N1 | 119.3° | 119.0° |
| C2 | N2 | HN21 | 124.8° | 120.0° |
| C2 | N2 | HN22 | 110.5° | 120.0° |
| C2 | N1 | C6 | 120.9° | 120.3° |
| C2 | N1 | HN1 | 119.6° | 119.9° |
| HN21 | N2 | HN22 | 124.8° | 120.0° |
| C6 | N1 | HN1 | 119.5° | 119.8° |
| N1 | C6 | O6 | 121.4° | 120.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP3 | P | OP1 | OP2 | 123.1° | 120.0° |
| OP3 | P | OP1 | O6' | 117.9° | 120.0° |
| OP3 | P | OP2 | O6' | 116.8° | 120.0° |
| OP3 | P | OP2 | HOP2 | 26.9° | 60.1° |
| OP3 | P | O6' | C6' | 75.6° | 65.0° |
| HOP3 | OP3 | P | OP1 | 69.4° | 180.0° |
| HOP3 | OP3 | P | OP2 | 162.6° | 60.0° |
| HOP3 | OP3 | P | O6' | 47.1° | 60.0° |
| OP1 | P | OP2 | O6' | 118.8° | 120.0° |
| OP1 | P | OP2 | HOP2 | 151.3° | 60.0° |
| OP1 | P | O6' | C6' | 165.5° | 55.0° |
| OP2 | P | O6' | C6' | 40.4° | 175.0° |
| O6' | P | OP2 | HOP2 | 89.9° | 180.0° |
| P | O6' | C6' | C5' | 179.4° | 180.0° |
| P | O6' | C6' | H6'1 | 59.6° | 60.0° |
| P | O6' | C6' | H6'2 | 60.6° | 60.0° |
| O6' | C6' | C5' | H6'1 | 119.9° | 120.0° |
| O6' | C6' | C5' | H6'2 | 120.0° | 120.0° |
| O6' | C6' | H6'1 | H6'2 | 119.9° | 120.0° |
| O6' | C6' | C5' | O5' | 45.1° | 64.8° |
| O6' | C6' | C5' | C4' | 74.2° | 175.0° |
| O6' | C6' | C5' | H5' | 166.6° | 55.1° |
| C5' | C6' | H6'1 | H6'2 | 119.9° | 120.0° |
| C6' | C5' | O5' | C4' | 123.2° | 120.0° |
| C6' | C5' | O5' | H5' | 117.4° | 119.9° |
| C6' | C5' | C4' | H5' | 117.3° | 119.9° |
| C6' | C5' | O5' | C1' | 168.6° | 172.3° |
| C6' | C5' | C4' | O4' | 57.2° | 58.8° |
| C6' | C5' | C4' | C3' | 179.3° | 178.7° |
| C6' | C5' | C4' | H4' | 61.8° | 61.4° |
| H6'1 | C6' | C5' | O5' | 74.7° | 175.3° |
| H6'1 | C6' | C5' | C4' | 165.9° | 55.0° |
| H6'1 | C6' | C5' | H5' | 46.7° | 64.8° |
| H6'2 | C6' | C5' | O5' | 165.1° | 55.3° |
| H6'2 | C6' | C5' | C4' | 45.8° | 65.0° |
| H6'2 | C6' | C5' | H5' | 73.4° | 175.1° |
| O5' | C5' | C4' | H5' | 121.5° | 120.1° |
| O5' | C5' | C4' | O4' | 178.4° | 178.8° |
| O5' | C5' | C4' | C3' | 59.5° | 61.3° |
| O5' | C5' | C4' | H4' | 59.5° | 58.6° |
| C5' | O5' | C1' | C2' | 65.9° | 67.7° |
| C5' | O5' | C1' | N9 | 172.5° | 172.2° |
| C5' | O5' | C1' | H1' | 51.8° | 52.5° |
| C4' | C5' | O5' | C1' | 68.2° | 67.7° |
| C5' | C4' | O4' | C3' | 121.6° | 119.6° |
| C5' | C4' | O4' | H4' | 119.4° | 120.3° |
| C5' | C4' | C3' | H4' | 119.4° | 119.9° |
| C5' | C4' | O4' | H4T' | 23.5° | 179.5° |
| C5' | C4' | C3' | C2' | 52.2° | 53.7° |
| C5' | C4' | C3' | H3'1 | 67.1° | 66.0° |
| C5' | C4' | C3' | H3'2 | 172.2° | 173.5° |
| H5' | C5' | O5' | C1' | 51.2° | 52.5° |
| H5' | C5' | C4' | O4' | 60.1° | 61.1° |
| H5' | C5' | C4' | C3' | 62.0° | 58.8° |
| H5' | C5' | C4' | H4' | 179.1° | 178.7° |
| O5' | C1' | C2' | C3' | 53.9° | 61.3° |
| O5' | C1' | C2' | N9 | 116.1° | 120.1° |
| O5' | C1' | C2' | H1' | 123.1° | 120.1° |
| O5' | C1' | C2' | H2'1 | 173.6° | 178.9° |
| O5' | C1' | C2' | H2'2 | 66.1° | 58.6° |
| O5' | C1' | N9 | H1' | 123.0° | 119.8° |
| O5' | C1' | N9 | C8 | 114.4° | 25.2° |
| O5' | C1' | N9 | C4 | 60.5° | 154.9° |
| O4' | C4' | C3' | H4' | 118.9° | 120.2° |
| O4' | C4' | C3' | C2' | 173.9° | 173.6° |
| O4' | C4' | C3' | H3'1 | 54.5° | 53.9° |
| O4' | C4' | C3' | H3'2 | 66.2° | 66.6° |
| C3' | C4' | O4' | H4T' | 98.1° | 60.0° |
| C4' | C3' | C2' | H3'1 | 119.4° | 119.7° |
| C4' | C3' | C2' | H3'2 | 120.0° | 119.8° |
| C4' | C3' | H3'1 | H3'2 | 119.6° | 120.4° |
| C4' | C3' | C2' | C1' | 48.6° | 53.7° |
| C4' | C3' | C2' | H2'1 | 168.3° | 173.6° |
| C4' | C3' | C2' | H2'2 | 71.4° | 66.2° |
| H4' | C4' | O4' | H4T' | 143.0° | 60.2° |
| H4' | C4' | C3' | C2' | 67.2° | 66.2° |
| H4' | C4' | C3' | H3'1 | 173.4° | 174.1° |
| H4' | C4' | C3' | H3'2 | 52.7° | 53.6° |
| C2' | C3' | H3'1 | H3'2 | 119.5° | 120.5° |
| C3' | C2' | C1' | H2'1 | 119.7° | 119.8° |
| C3' | C2' | C1' | H2'2 | 120.0° | 119.9° |
| C3' | C2' | H2'1 | H2'2 | 119.8° | 120.2° |
| C3' | C2' | C1' | N9 | 170.0° | 178.6° |
| C3' | C2' | C1' | H1' | 69.2° | 58.8° |
| H3'1 | C3' | C2' | C1' | 70.8° | 66.0° |
| H3'1 | C3' | C2' | H2'1 | 48.9° | 53.8° |
| H3'1 | C3' | C2' | H2'2 | 169.2° | 174.1° |
| H3'2 | C3' | C2' | C1' | 168.6° | 173.5° |
| H3'2 | C3' | C2' | H2'1 | 71.8° | 66.7° |
| H3'2 | C3' | C2' | H2'2 | 48.6° | 53.6° |
| C1' | C2' | H2'1 | H2'2 | 119.8° | 120.3° |
| C2' | C1' | N9 | H1' | 117.7° | 119.9° |
| C2' | C1' | N9 | C8 | 4.9° | 95.1° |
| C2' | C1' | N9 | C4 | 179.8° | 84.8° |
| H2'1 | C2' | C1' | N9 | 70.3° | 58.8° |
| H2'1 | C2' | C1' | H1' | 50.5° | 61.0° |
| H2'2 | C2' | C1' | N9 | 50.0° | 61.5° |
| H2'2 | C2' | C1' | H1' | 170.8° | 178.7° |
| C1' | N9 | C8 | C4 | 175.5° | 179.9° |
| C1' | N9 | C8 | N7 | 174.5° | 180.0° |
| C1' | N9 | C8 | H8 | 5.5° | 0.0° |
| C1' | N9 | C4 | C5 | 176.4° | 180.0° |
| C1' | N9 | C4 | N3 | 4.4° | 0.0° |
| H1' | C1' | N9 | C8 | 122.6° | 145.0° |
| H1' | C1' | N9 | C4 | 62.5° | 35.1° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 2.3° | 0.0° |
| C8 | N9 | C4 | C5 | 0.6° | 0.0° |
| C8 | N9 | C4 | N3 | 179.8° | 180.0° |
| C4 | N9 | C8 | N7 | 1.1° | 0.0° |
| C4 | N9 | C8 | H8 | 178.9° | 180.0° |
| N9 | C4 | C5 | N7 | 2.0° | 0.1° |
| N9 | C4 | C5 | N3 | 179.3° | 180.0° |
| N9 | C4 | C5 | C6 | 179.4° | 180.0° |
| N9 | C4 | N3 | C2 | 179.5° | 180.0° |
| C8 | N7 | C5 | C4 | 2.8° | 0.1° |
| C8 | N7 | C5 | C6 | 179.6° | 180.0° |
| H8 | C8 | N7 | C5 | 177.7° | 180.0° |
| N7 | C5 | C4 | C6 | 177.4° | 179.9° |
| N7 | C5 | C4 | N3 | 178.7° | 180.0° |
| N7 | C5 | C6 | N1 | 177.0° | 179.7° |
| N7 | C5 | C6 | O6 | 0.3° | 0.1° |
| C5 | C4 | N3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | N1 | 0.4° | 0.2° |
| C4 | C5 | C6 | O6 | 176.3° | 180.0° |
| N3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C4 | N3 | C2 | N2 | 178.2° | 180.0° |
| C4 | N3 | C2 | N1 | 1.5° | 0.3° |
| C5 | C6 | N1 | C2 | 1.5° | 0.5° |
| C5 | C6 | N1 | O6 | 176.7° | 179.8° |
| C5 | C6 | N1 | HN1 | 178.5° | 180.0° |
| N3 | C2 | N2 | N1 | 176.7° | 179.7° |
| N3 | C2 | N2 | HN21 | 0.0° | 0.0° |
| N3 | C2 | N2 | HN22 | 180.0° | 179.8° |
| N3 | C2 | N1 | C6 | 2.5° | 0.5° |
| N3 | C2 | N1 | HN1 | 177.5° | 180.0° |
| C2 | N2 | HN21 | HN22 | 180.0° | 179.7° |
| N2 | C2 | N1 | C6 | 179.1° | 179.7° |
| N2 | C2 | N1 | HN1 | 0.8° | 0.2° |
| N1 | C2 | N2 | HN21 | 176.8° | 179.8° |
| N1 | C2 | N2 | HN22 | 3.2° | 0.5° |
| C2 | N1 | C6 | HN1 | 180.0° | 179.5° |
| C2 | N1 | C6 | O6 | 178.1° | 179.7° |
| HN1 | N1 | C6 | O6 | 1.8° | 0.2° |
