XUG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | doub | 0.00Å | 1.25Å | |
| C6 | C5 | sing | 0.00Å | 1.39Å | |
| C6 | N1 | sing | 0.00Å | 1.35Å | |
| C5 | N7 | sing | 0.00Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 0.00Å | 1.38Å | Aromatic |
| N7 | C8 | doub | 0.00Å | 1.35Å | Aromatic |
| C8 | N9 | sing | 0.00Å | 1.34Å | Aromatic |
| C8 | H8 | sing | 0.00Å | 1.08Å | |
| N1 | C2 | sing | 0.00Å | 1.35Å | |
| N1 | HN1 | sing | 0.00Å | 1.00Å | |
| C2 | N2 | sing | 0.00Å | 1.35Å | |
| C2 | N3 | doub | 0.00Å | 1.35Å | |
| N2 | HN21 | sing | 0.00Å | 1.00Å | |
| N2 | HN22 | sing | 0.00Å | 1.00Å | |
| N3 | C4 | sing | 0.00Å | 1.35Å | |
| C4 | N9 | sing | 0.00Å | 1.33Å | Aromatic |
| N9 | C1' | sing | 0.00Å | 1.48Å | |
| C1' | O4' | sing | 0.00Å | 1.43Å | |
| C1' | C2' | sing | 0.00Å | 1.52Å | |
| C1' | H1' | sing | 0.00Å | 1.10Å | |
| O4' | C4' | sing | 0.00Å | 1.43Å | |
| C2' | SE2' | sing | 0.00Å | 1.96Å | |
| C2' | C3' | sing | 0.00Å | 1.51Å | |
| C2' | H2' | sing | 0.00Å | 1.10Å | |
| SE2' | CA' | sing | 0.00Å | 1.97Å | |
| CA' | HA'1 | sing | 0.00Å | 1.10Å | |
| CA' | HA'2 | sing | 0.00Å | 1.10Å | |
| CA' | HA'3 | sing | 0.00Å | 1.10Å | |
| C3' | O3' | sing | 0.00Å | 1.42Å | |
| C3' | C4' | sing | 0.00Å | 1.50Å | |
| C3' | H3' | sing | 0.00Å | 1.10Å | |
| O3' | HO3' | sing | 0.00Å | 0.95Å | |
| C4' | C5' | sing | 0.00Å | 1.51Å | |
| C4' | H4' | sing | 0.00Å | 1.10Å | |
| C5' | O5' | sing | 0.00Å | 1.41Å | |
| C5' | H5' | sing | 0.00Å | 1.10Å | |
| C5' | H5'' | sing | 0.00Å | 1.10Å | |
| O5' | P | sing | 0.00Å | 1.59Å | |
| P | OP1 | doub | 0.00Å | 1.51Å | |
| P | OP2 | sing | 0.00Å | 1.51Å | |
| P | OP3 | sing | 0.00Å | 1.42Å | |
| OP2 | HOP2 | sing | 0.00Å | 0.95Å | |
| OP3 | HOP3 | sing | 0.00Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 120.7° | 90.0° |
| O6 | C6 | N1 | 119.9° | 90.0° |
| C5 | C6 | N1 | 119.4° | 90.0° |
| C6 | C5 | N7 | 133.9° | 90.0° |
| C6 | C5 | C4 | 119.0° | 90.0° |
| C6 | N1 | C2 | 120.6° | 90.0° |
| C6 | N1 | HN1 | 119.7° | 90.0° |
| N7 | C5 | C4 | 107.1° | 90.0° |
| C5 | N7 | C8 | 107.6° | 90.0° |
| C5 | C4 | N3 | 119.8° | 90.0° |
| C5 | C4 | N9 | 108.0° | 90.0° |
| N7 | C8 | N9 | 109.1° | 90.0° |
| N7 | C8 | H8 | 125.5° | 90.0° |
| N9 | C8 | H8 | 125.5° | 90.0° |
| C8 | N9 | C4 | 108.2° | 90.0° |
| C8 | N9 | C1' | 126.8° | 90.0° |
| C2 | N1 | HN1 | 119.7° | 90.0° |
| N1 | C2 | N2 | 120.5° | 90.0° |
| N1 | C2 | N3 | 120.8° | 90.0° |
| N2 | C2 | N3 | 118.7° | 90.0° |
| C2 | N2 | HN21 | 110.1° | 90.0° |
| C2 | N2 | HN22 | 124.9° | 90.0° |
| C2 | N3 | C4 | 120.5° | 90.0° |
| HN21 | N2 | HN22 | 125.0° | 90.0° |
| N3 | C4 | N9 | 132.2° | 90.0° |
| C4 | N9 | C1' | 125.0° | 90.0° |
| N9 | C1' | O4' | 110.1° | 90.0° |
| N9 | C1' | C2' | 108.6° | 90.0° |
| N9 | C1' | H1' | 108.9° | 90.0° |
| O4' | C1' | C2' | 107.1° | 90.0° |
| O4' | C1' | H1' | 110.4° | 90.0° |
| C1' | O4' | C4' | 110.1° | 90.0° |
| C2' | C1' | H1' | 111.7° | 90.0° |
| C1' | C2' | SE2' | 109.2° | 90.0° |
| C1' | C2' | C3' | 103.1° | 90.0° |
| C1' | C2' | H2' | 113.8° | 90.0° |
| O4' | C4' | C3' | 105.9° | 90.0° |
| O4' | C4' | C5' | 111.7° | 90.0° |
| O4' | C4' | H4' | 109.9° | 90.0° |
| SE2' | C2' | C3' | 109.5° | 90.0° |
| SE2' | C2' | H2' | 107.8° | 90.0° |
| C2' | SE2' | CA' | 98.6° | 90.0° |
| C3' | C2' | H2' | 113.4° | 90.0° |
| C2' | C3' | O3' | 114.8° | 90.0° |
| C2' | C3' | C4' | 104.1° | 90.0° |
| C2' | C3' | H3' | 110.0° | 90.0° |
| SE2' | CA' | HA'1 | 109.5° | 90.0° |
| SE2' | CA' | HA'2 | 109.5° | 90.0° |
| SE2' | CA' | HA'3 | 109.5° | 90.0° |
| HA'1 | CA' | HA'2 | 109.5° | 90.0° |
| HA'1 | CA' | HA'3 | 109.5° | 90.0° |
| HA'2 | CA' | HA'3 | 109.5° | 90.0° |
| O3' | C3' | C4' | 110.4° | 90.0° |
| O3' | C3' | H3' | 103.5° | 90.0° |
| C3' | O3' | HO3' | 109.5° | 90.0° |
| C4' | C3' | H3' | 114.4° | 90.0° |
| C3' | C4' | C5' | 107.8° | 90.0° |
| C3' | C4' | H4' | 113.6° | 90.0° |
| C5' | C4' | H4' | 108.0° | 90.0° |
| C4' | C5' | O5' | 106.9° | 90.0° |
| C4' | C5' | H5' | 110.3° | 90.0° |
| C4' | C5' | H5'' | 110.9° | 90.0° |
| O5' | C5' | H5' | 110.4° | 90.0° |
| O5' | C5' | H5'' | 110.9° | 90.0° |
| C5' | O5' | P | 117.4° | 90.0° |
| H5' | C5' | H5'' | 107.5° | 90.0° |
| O5' | P | OP1 | 106.7° | 90.0° |
| O5' | P | OP2 | 108.3° | 90.0° |
| O5' | P | OP3 | 116.7° | 90.0° |
| OP1 | P | OP2 | 120.2° | 90.0° |
| OP1 | P | OP3 | 103.6° | 90.0° |
| OP2 | P | OP3 | 101.9° | 90.0° |
| P | OP2 | HOP2 | 108.3° | 90.0° |
| P | OP3 | HOP3 | 109.5° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | N1 | 179.7° | 90.0° |
| O6 | C6 | C5 | N7 | 0.3° | 90.0° |
| O6 | C6 | C5 | C4 | 179.9° | 90.0° |
| O6 | C6 | N1 | C2 | 179.8° | 90.0° |
| O6 | C6 | N1 | HN1 | 0.2° | 90.0° |
| C6 | C5 | N7 | C4 | 179.8° | 90.0° |
| C6 | C5 | N7 | C8 | 179.8° | 90.0° |
| C5 | C6 | N1 | C2 | 0.1° | 90.0° |
| C5 | C6 | N1 | HN1 | 179.8° | 90.0° |
| C6 | C5 | C4 | N3 | 0.2° | 90.0° |
| C6 | C5 | C4 | N9 | 179.8° | 90.0° |
| N1 | C6 | C5 | N7 | 180.0° | 90.0° |
| N1 | C6 | C5 | C4 | 0.2° | 90.0° |
| C6 | N1 | C2 | HN1 | 180.0° | 90.0° |
| C6 | N1 | C2 | N2 | 179.9° | 90.0° |
| C6 | N1 | C2 | N3 | 0.0° | 90.0° |
| C5 | N7 | C8 | N9 | 0.1° | 90.0° |
| C5 | N7 | C8 | H8 | 179.9° | 90.0° |
| N7 | C5 | C4 | N3 | 180.0° | 90.0° |
| N7 | C5 | C4 | N9 | 0.0° | 90.0° |
| C4 | C5 | N7 | C8 | 0.0° | 90.0° |
| C5 | C4 | N9 | C8 | 0.1° | 90.0° |
| C5 | C4 | N3 | C2 | 0.0° | 90.0° |
| C5 | C4 | N3 | N9 | 180.0° | 90.0° |
| C5 | C4 | N9 | C1' | 179.8° | 90.0° |
| N7 | C8 | N9 | H8 | 180.0° | 90.0° |
| N7 | C8 | N9 | C4 | 0.1° | 90.0° |
| N7 | C8 | N9 | C1' | 179.8° | 90.0° |
| C8 | N9 | C4 | N3 | 180.0° | 90.0° |
| C8 | N9 | C4 | C1' | 179.7° | 90.0° |
| C8 | N9 | C1' | O4' | 4.4° | 90.0° |
| C8 | N9 | C1' | C2' | 112.6° | 90.0° |
| C8 | N9 | C1' | H1' | 125.5° | 90.0° |
| H8 | C8 | N9 | C4 | 179.9° | 90.0° |
| H8 | C8 | N9 | C1' | 0.1° | 90.0° |
| N1 | C2 | N2 | N3 | 179.9° | 90.0° |
| N1 | C2 | N2 | HN21 | 0.0° | 90.0° |
| N1 | C2 | N2 | HN22 | 180.0° | 90.0° |
| N1 | C2 | N3 | C4 | 0.1° | 90.0° |
| HN1 | N1 | C2 | N2 | 0.1° | 90.0° |
| HN1 | N1 | C2 | N3 | 180.0° | 90.0° |
| C2 | N2 | HN21 | HN22 | 180.0° | 90.0° |
| N2 | C2 | N3 | C4 | 180.0° | 90.0° |
| N3 | C2 | N2 | HN21 | 179.9° | 90.0° |
| N3 | C2 | N2 | HN22 | 0.1° | 90.0° |
| C2 | N3 | C4 | N9 | 180.0° | 90.0° |
| N3 | C4 | N9 | C1' | 0.2° | 90.0° |
| C4 | N9 | C1' | O4' | 175.9° | 90.0° |
| C4 | N9 | C1' | C2' | 67.1° | 90.0° |
| C4 | N9 | C1' | H1' | 54.8° | 90.0° |
| N9 | C1' | O4' | C2' | 117.9° | 90.0° |
| N9 | C1' | O4' | H1' | 120.2° | 90.0° |
| N9 | C1' | C2' | H1' | 120.1° | 90.0° |
| N9 | C1' | O4' | C4' | 114.3° | 90.0° |
| N9 | C1' | C2' | SE2' | 146.3° | 90.0° |
| N9 | C1' | C2' | C3' | 97.4° | 90.0° |
| N9 | C1' | C2' | H2' | 25.8° | 90.0° |
| O4' | C1' | C2' | H1' | 121.0° | 90.0° |
| O4' | C1' | C2' | SE2' | 94.8° | 90.0° |
| O4' | C1' | C2' | C3' | 21.5° | 90.0° |
| O4' | C1' | C2' | H2' | 144.7° | 90.0° |
| C1' | O4' | C4' | C3' | 16.0° | 90.0° |
| C1' | O4' | C4' | C5' | 133.1° | 90.0° |
| C1' | O4' | C4' | H4' | 107.1° | 90.0° |
| C2' | C1' | O4' | C4' | 3.6° | 90.0° |
| C1' | C2' | SE2' | C3' | 112.1° | 90.0° |
| C1' | C2' | SE2' | H2' | 124.0° | 90.0° |
| C1' | C2' | C3' | H2' | 123.5° | 90.0° |
| C1' | C2' | SE2' | CA' | 82.8° | 90.0° |
| C1' | C2' | C3' | O3' | 151.2° | 90.0° |
| C1' | C2' | C3' | C4' | 30.4° | 90.0° |
| C1' | C2' | C3' | H3' | 92.5° | 90.0° |
| H1' | C1' | O4' | C4' | 125.4° | 90.0° |
| H1' | C1' | C2' | SE2' | 26.2° | 90.0° |
| H1' | C1' | C2' | C3' | 142.5° | 90.0° |
| H1' | C1' | C2' | H2' | 94.3° | 90.0° |
| O4' | C4' | C3' | C2' | 29.1° | 90.0° |
| O4' | C4' | C3' | O3' | 152.9° | 90.0° |
| O4' | C4' | C3' | C5' | 119.7° | 90.0° |
| O4' | C4' | C3' | H4' | 120.7° | 90.0° |
| O4' | C4' | C3' | H3' | 90.9° | 90.0° |
| O4' | C4' | C5' | H4' | 120.9° | 90.0° |
| O4' | C4' | C5' | O5' | 61.7° | 90.0° |
| O4' | C4' | C5' | H5' | 178.3° | 90.0° |
| O4' | C4' | C5' | H5'' | 59.3° | 90.0° |
| SE2' | C2' | C3' | H2' | 120.5° | 90.0° |
| C2' | SE2' | CA' | HA'1 | 119.3° | 90.0° |
| C2' | SE2' | CA' | HA'2 | 0.6° | 90.0° |
| C2' | SE2' | CA' | HA'3 | 120.6° | 90.0° |
| SE2' | C2' | C3' | O3' | 35.2° | 90.0° |
| SE2' | C2' | C3' | C4' | 85.7° | 90.0° |
| SE2' | C2' | C3' | H3' | 151.4° | 90.0° |
| C3' | C2' | SE2' | CA' | 165.1° | 90.0° |
| C2' | C3' | O3' | C4' | 117.3° | 90.0° |
| C2' | C3' | O3' | H3' | 119.9° | 90.0° |
| C2' | C3' | C4' | H3' | 120.0° | 90.0° |
| C2' | C3' | O3' | HO3' | 164.1° | 90.0° |
| C2' | C3' | C4' | C5' | 148.8° | 90.0° |
| C2' | C3' | C4' | H4' | 91.6° | 90.0° |
| H2' | C2' | SE2' | CA' | 41.3° | 90.0° |
| H2' | C2' | C3' | O3' | 85.3° | 90.0° |
| H2' | C2' | C3' | C4' | 153.9° | 90.0° |
| H2' | C2' | C3' | H3' | 30.9° | 90.0° |
| SE2' | CA' | HA'1 | HA'2 | 120.0° | 90.0° |
| SE2' | CA' | HA'1 | HA'3 | 120.0° | 90.0° |
| SE2' | CA' | HA'2 | HA'3 | 120.0° | 90.0° |
| HA'1 | CA' | HA'2 | HA'3 | 120.0° | 90.0° |
| O3' | C3' | C4' | H3' | 116.2° | 90.0° |
| O3' | C3' | C4' | C5' | 87.4° | 90.0° |
| O3' | C3' | C4' | H4' | 32.2° | 90.0° |
| C4' | C3' | O3' | HO3' | 78.6° | 90.0° |
| C3' | C4' | C5' | H4' | 123.2° | 90.0° |
| C3' | C4' | C5' | O5' | 177.6° | 90.0° |
| C3' | C4' | C5' | H5' | 62.4° | 90.0° |
| C3' | C4' | C5' | H5'' | 56.6° | 90.0° |
| H3' | C3' | O3' | HO3' | 44.3° | 90.0° |
| H3' | C3' | C4' | C5' | 28.8° | 90.0° |
| H3' | C3' | C4' | H4' | 148.4° | 90.0° |
| C4' | C5' | O5' | H5' | 120.0° | 90.0° |
| C4' | C5' | O5' | H5'' | 121.0° | 90.0° |
| C4' | C5' | H5' | H5'' | 121.1° | 90.0° |
| C4' | C5' | O5' | P | 139.8° | 90.0° |
| H4' | C4' | C5' | O5' | 59.2° | 90.0° |
| H4' | C4' | C5' | H5' | 60.8° | 90.0° |
| H4' | C4' | C5' | H5'' | 179.8° | 90.0° |
| O5' | C5' | H5' | H5'' | 121.0° | 90.0° |
| C5' | O5' | P | OP1 | 97.6° | 90.0° |
| C5' | O5' | P | OP2 | 33.1° | 90.0° |
| C5' | O5' | P | OP3 | 147.3° | 90.0° |
| H5' | C5' | O5' | P | 100.2° | 90.0° |
| H5'' | C5' | O5' | P | 18.8° | 90.0° |
| O5' | P | OP1 | OP2 | 123.6° | 90.0° |
| O5' | P | OP1 | OP3 | 123.7° | 90.0° |
| O5' | P | OP2 | OP3 | 123.6° | 90.0° |
| O5' | P | OP2 | HOP2 | 180.0° | 90.0° |
| O5' | P | OP3 | HOP3 | 24.5° | 90.0° |
| OP1 | P | OP2 | OP3 | 113.6° | 90.0° |
| OP1 | P | OP2 | HOP2 | 57.2° | 90.0° |
| OP1 | P | OP3 | HOP3 | 141.3° | 90.0° |
| OP2 | P | OP3 | HOP3 | 93.2° | 90.0° |
| OP3 | P | OP2 | HOP2 | 56.4° | 90.0° |
