XAD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OP3 | P | sing | 1.61Å | 1.61Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å | |
| P | OP1 | doub | 1.48Å | 1.48Å | |
| P | OP2 | sing | 1.61Å | 1.47Å | |
| P | O6' | sing | 1.61Å | 1.58Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| O6' | C6' | sing | 1.43Å | 1.42Å | |
| C6' | C5' | sing | 1.53Å | 1.51Å | |
| C6' | H6'1 | sing | 1.09Å | 1.10Å | |
| C6' | H6'2 | sing | 1.09Å | 1.10Å | |
| C5' | C4' | sing | 1.53Å | 1.53Å | |
| C5' | O5' | sing | 1.43Å | 1.44Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C4' | O4' | sing | 1.43Å | 1.43Å | |
| 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 | 1.52Å | |
| C3' | H3'1 | sing | 1.09Å | 1.10Å | |
| C3' | H3'2 | sing | 1.09Å | 1.10Å | |
| C2' | C1' | sing | 1.53Å | 1.51Å | |
| C2' | H2'1 | sing | 1.09Å | 1.10Å | |
| C2' | H2'2 | sing | 1.09Å | 1.10Å | |
| C1' | O5' | sing | 1.43Å | 1.41Å | |
| C1' | N9 | sing | 1.46Å | 1.45Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| N9 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | C5 | sing | 1.35Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.33Å | |
| C6 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| N6 | HN61 | sing | 0.97Å | 1.00Å | |
| N6 | HN62 | sing | 0.97Å | 1.00Å | |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P | OP3 | HOP3 | 109.5° | 106.8° |
| OP3 | P | OP1 | 108.5° | 109.5° |
| OP3 | P | OP2 | 104.9° | 109.4° |
| OP3 | P | O6' | 106.4° | 109.5° |
| OP1 | P | OP2 | 121.5° | 109.4° |
| OP1 | P | O6' | 106.6° | 109.5° |
| OP2 | P | O6' | 108.1° | 109.5° |
| P | OP2 | HOP2 | 109.5° | 106.8° |
| P | O6' | C6' | 118.7° | 106.8° |
| O6' | C6' | C5' | 109.7° | 109.5° |
| O6' | C6' | H6'1 | 109.4° | 109.4° |
| O6' | C6' | H6'2 | 109.4° | 109.5° |
| C5' | C6' | H6'1 | 109.4° | 109.5° |
| C5' | C6' | H6'2 | 109.4° | 109.5° |
| C6' | C5' | C4' | 111.7° | 109.4° |
| C6' | C5' | O5' | 107.9° | 109.3° |
| C6' | C5' | H5' | 109.4° | 109.4° |
| H6'1 | C6' | H6'2 | 109.6° | 109.5° |
| C4' | C5' | O5' | 110.6° | 109.8° |
| C4' | C5' | H5' | 106.6° | 109.4° |
| C5' | C4' | O4' | 106.7° | 109.7° |
| C5' | C4' | C3' | 109.0° | 109.0° |
| C5' | C4' | H4' | 112.3° | 109.5° |
| O5' | C5' | H5' | 110.5° | 109.5° |
| C5' | O5' | C1' | 112.0° | 107.6° |
| O4' | C4' | C3' | 111.5° | 109.6° |
| O4' | C4' | H4' | 109.9° | 109.6° |
| C4' | O4' | H4T' | 109.5° | 106.8° |
| C3' | C4' | H4' | 107.6° | 109.5° |
| C4' | C3' | C2' | 112.1° | 108.7° |
| C4' | C3' | H3'1 | 108.0° | 109.5° |
| 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' | 102.5° | 109.0° |
| C3' | C2' | H2'1 | 113.3° | 109.6° |
| C3' | C2' | H2'2 | 111.9° | 109.6° |
| H3'1 | C3' | H3'2 | 111.5° | 109.8° |
| C1' | C2' | H2'1 | 113.3° | 109.6° |
| C1' | C2' | H2'2 | 111.9° | 109.5° |
| C2' | C1' | O5' | 106.4° | 109.7° |
| C2' | C1' | N9 | 117.3° | 109.4° |
| C2' | C1' | H1' | 104.6° | 109.4° |
| H2'1 | C2' | H2'2 | 104.2° | 109.6° |
| O5' | C1' | N9 | 103.4° | 109.4° |
| O5' | C1' | H1' | 118.2° | 109.4° |
| N9 | C1' | H1' | 107.5° | 109.4° |
| C1' | N9 | C8 | 126.2° | 126.3° |
| C1' | N9 | C4 | 125.5° | 126.3° |
| C8 | N9 | C4 | 107.4° | 107.4° |
| N9 | C8 | N7 | 111.1° | 110.0° |
| N9 | C8 | H8 | 124.4° | 124.9° |
| N9 | C4 | C5 | 105.5° | 106.0° |
| N9 | C4 | N3 | 127.2° | 134.9° |
| N7 | C8 | H8 | 124.4° | 125.1° |
| C8 | N7 | C5 | 104.9° | 109.5° |
| N7 | C5 | C4 | 110.8° | 107.1° |
| N7 | C5 | C6 | 133.2° | 134.7° |
| C4 | C5 | C6 | 116.0° | 118.2° |
| C5 | C4 | N3 | 127.3° | 119.1° |
| C5 | C6 | N6 | 123.1° | 120.8° |
| C5 | C6 | N1 | 118.6° | 118.4° |
| C4 | N3 | C2 | 112.9° | 120.6° |
| N6 | C6 | N1 | 118.3° | 120.8° |
| C6 | N6 | HN61 | 125.4° | 120.0° |
| C6 | N6 | HN62 | 109.1° | 120.0° |
| C6 | N1 | C2 | 120.2° | 121.2° |
| HN61 | N6 | HN62 | 125.5° | 120.0° |
| N1 | C2 | N3 | 124.9° | 122.5° |
| N1 | C2 | H2 | 117.5° | 118.7° |
| N3 | C2 | H2 | 117.5° | 118.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP3 | P | OP1 | OP2 | 121.6° | 120.0° |
| OP3 | P | OP1 | O6' | 114.2° | 120.1° |
| OP3 | P | OP2 | O6' | 113.3° | 120.0° |
| OP3 | P | OP2 | HOP2 | 27.7° | 60.0° |
| OP3 | P | O6' | C6' | 57.5° | 65.0° |
| HOP3 | OP3 | P | OP1 | 27.1° | 179.9° |
| HOP3 | OP3 | P | OP2 | 104.2° | 60.0° |
| HOP3 | OP3 | P | O6' | 141.4° | 60.0° |
| OP1 | P | OP2 | O6' | 123.5° | 120.0° |
| OP1 | P | OP2 | HOP2 | 95.5° | 59.9° |
| OP1 | P | O6' | C6' | 173.1° | 55.1° |
| OP2 | P | O6' | C6' | 54.7° | 175.0° |
| O6' | P | OP2 | HOP2 | 141.0° | 179.9° |
| P | O6' | C6' | C5' | 140.0° | 180.0° |
| P | O6' | C6' | H6'1 | 20.1° | 60.0° |
| P | O6' | C6' | H6'2 | 100.0° | 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' | C4' | 173.3° | 174.9° |
| O6' | C6' | C5' | O5' | 64.9° | 64.8° |
| O6' | C6' | C5' | H5' | 55.5° | 55.1° |
| C5' | C6' | H6'1 | H6'2 | 120.0° | 120.0° |
| C6' | C5' | C4' | O5' | 120.2° | 120.0° |
| C6' | C5' | C4' | H5' | 119.5° | 119.8° |
| C6' | C5' | O5' | H5' | 119.6° | 119.8° |
| C6' | C5' | C4' | O4' | 72.5° | 58.8° |
| C6' | C5' | C4' | C3' | 167.0° | 178.7° |
| C6' | C5' | C4' | H4' | 47.9° | 61.5° |
| C6' | C5' | O5' | C1' | 178.0° | 172.3° |
| H6'1 | C6' | C5' | C4' | 53.4° | 55.0° |
| H6'1 | C6' | C5' | O5' | 175.2° | 175.2° |
| H6'1 | C6' | C5' | H5' | 64.4° | 64.9° |
| H6'2 | C6' | C5' | C4' | 66.7° | 65.0° |
| H6'2 | C6' | C5' | O5' | 55.1° | 55.3° |
| H6'2 | C6' | C5' | H5' | 175.4° | 175.1° |
| C4' | C5' | O5' | H5' | 117.9° | 120.2° |
| C5' | C4' | O4' | C3' | 118.8° | 119.6° |
| C5' | C4' | O4' | H4' | 122.0° | 120.2° |
| C5' | C4' | C3' | H4' | 122.0° | 119.8° |
| C5' | C4' | O4' | H4T' | 65.3° | 179.6° |
| C5' | C4' | C3' | C2' | 51.9° | 53.7° |
| C5' | C4' | C3' | H3'1 | 67.0° | 66.1° |
| C5' | C4' | C3' | H3'2 | 171.9° | 173.4° |
| C4' | C5' | O5' | C1' | 59.5° | 67.7° |
| O5' | C5' | C4' | O4' | 167.3° | 178.8° |
| O5' | C5' | C4' | C3' | 46.8° | 61.3° |
| O5' | C5' | C4' | H4' | 72.3° | 58.5° |
| C5' | O5' | C1' | C2' | 72.6° | 67.7° |
| C5' | O5' | C1' | N9 | 163.3° | 172.3° |
| C5' | O5' | C1' | H1' | 44.6° | 52.3° |
| H5' | C5' | C4' | O4' | 47.0° | 61.0° |
| H5' | C5' | C4' | C3' | 73.4° | 58.9° |
| H5' | C5' | C4' | H4' | 167.5° | 178.7° |
| H5' | C5' | O5' | C1' | 58.4° | 52.5° |
| O4' | C4' | C3' | H4' | 120.5° | 120.2° |
| O4' | C4' | C3' | C2' | 169.4° | 173.7° |
| O4' | C4' | C3' | H3'1 | 50.5° | 53.9° |
| O4' | C4' | C3' | H3'2 | 70.6° | 66.5° |
| C3' | C4' | O4' | H4T' | 53.5° | 60.0° |
| C4' | C3' | C2' | H3'1 | 118.9° | 119.7° |
| C4' | C3' | C2' | H3'2 | 120.0° | 119.8° |
| C4' | C3' | H3'1 | H3'2 | 119.2° | 120.4° |
| C4' | C3' | C2' | C1' | 62.3° | 53.7° |
| C4' | C3' | C2' | H2'1 | 175.2° | 173.6° |
| C4' | C3' | C2' | H2'2 | 57.7° | 66.1° |
| H4' | C4' | O4' | H4T' | 172.7° | 60.2° |
| H4' | C4' | C3' | C2' | 70.1° | 66.1° |
| H4' | C4' | C3' | H3'1 | 171.0° | 174.1° |
| H4' | C4' | C3' | H3'2 | 49.9° | 53.7° |
| C2' | C3' | H3'1 | H3'2 | 119.3° | 120.4° |
| C3' | C2' | C1' | H2'1 | 122.5° | 119.9° |
| C3' | C2' | C1' | H2'2 | 120.0° | 119.9° |
| C3' | C2' | H2'1 | H2'2 | 121.9° | 120.2° |
| C3' | C2' | C1' | O5' | 70.4° | 61.3° |
| C3' | C2' | C1' | N9 | 174.5° | 178.6° |
| C3' | C2' | C1' | H1' | 55.5° | 58.8° |
| H3'1 | C3' | C2' | C1' | 56.6° | 66.0° |
| H3'1 | C3' | C2' | H2'1 | 65.9° | 53.9° |
| H3'1 | C3' | C2' | H2'2 | 176.6° | 174.2° |
| H3'2 | C3' | C2' | C1' | 177.7° | 173.5° |
| H3'2 | C3' | C2' | H2'1 | 55.2° | 66.6° |
| H3'2 | C3' | C2' | H2'2 | 62.3° | 53.6° |
| C1' | C2' | H2'1 | H2'2 | 121.9° | 120.2° |
| C2' | C1' | O5' | N9 | 124.2° | 120.1° |
| C2' | C1' | O5' | H1' | 117.1° | 120.0° |
| C2' | C1' | N9 | H1' | 117.4° | 119.8° |
| C2' | C1' | N9 | C8 | 56.9° | 95.2° |
| C2' | C1' | N9 | C4 | 135.3° | 84.9° |
| H2'1 | C2' | C1' | O5' | 167.1° | 178.8° |
| H2'1 | C2' | C1' | N9 | 52.0° | 58.7° |
| H2'1 | C2' | C1' | H1' | 67.0° | 61.1° |
| H2'2 | C2' | C1' | O5' | 49.6° | 58.6° |
| H2'2 | C2' | C1' | N9 | 65.5° | 61.5° |
| H2'2 | C2' | C1' | H1' | 175.5° | 178.6° |
| O5' | C1' | N9 | H1' | 125.8° | 119.9° |
| O5' | C1' | N9 | C8 | 59.8° | 25.1° |
| O5' | C1' | N9 | C4 | 108.0° | 154.8° |
| C1' | N9 | C8 | C4 | 169.6° | 179.9° |
| C1' | N9 | C8 | N7 | 174.3° | 180.0° |
| C1' | N9 | C8 | H8 | 5.7° | 0.0° |
| C1' | N9 | C4 | C5 | 172.4° | 179.8° |
| C1' | N9 | C4 | N3 | 6.7° | 0.1° |
| H1' | C1' | N9 | C8 | 174.3° | 145.0° |
| H1' | C1' | N9 | C4 | 17.9° | 34.9° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| N9 | C8 | N7 | C5 | 4.6° | 0.3° |
| C8 | N9 | C4 | C5 | 2.7° | 0.3° |
| C8 | N9 | C4 | N3 | 176.4° | 180.0° |
| C4 | N9 | C8 | N7 | 4.7° | 0.0° |
| C4 | N9 | C8 | H8 | 175.3° | 179.9° |
| N9 | C4 | C5 | N7 | 0.1° | 0.5° |
| N9 | C4 | C5 | N3 | 179.1° | 179.7° |
| N9 | C4 | C5 | C6 | 177.8° | 179.7° |
| N9 | C4 | N3 | C2 | 179.3° | 180.0° |
| C8 | N7 | C5 | C4 | 2.9° | 0.5° |
| C8 | N7 | C5 | C6 | 179.9° | 179.5° |
| H8 | C8 | N7 | C5 | 175.4° | 179.8° |
| N7 | C5 | C4 | C6 | 177.7° | 179.2° |
| N7 | C5 | C4 | N3 | 179.2° | 179.8° |
| N7 | C5 | C6 | N6 | 1.7° | 0.8° |
| N7 | C5 | C6 | N1 | 179.6° | 179.5° |
| C4 | C5 | C6 | N6 | 178.8° | 179.7° |
| C4 | C5 | C6 | N1 | 2.5° | 0.6° |
| C5 | C4 | N3 | C2 | 1.7° | 0.3° |
| C6 | C5 | C4 | N3 | 3.1° | 0.6° |
| C5 | C6 | N6 | N1 | 178.7° | 179.7° |
| C5 | C6 | N6 | HN61 | 179.3° | 179.7° |
| C5 | C6 | N6 | HN62 | 0.7° | 0.6° |
| C5 | C6 | N1 | C2 | 1.0° | 0.3° |
| C4 | N3 | C2 | N1 | 0.1° | 0.1° |
| C4 | N3 | C2 | H2 | 179.9° | 180.0° |
| C6 | N6 | HN61 | HN62 | 180.0° | 179.7° |
| N6 | C6 | N1 | C2 | 179.8° | 180.0° |
| N1 | C6 | N6 | HN61 | 0.6° | 0.0° |
| N1 | C6 | N6 | HN62 | 179.4° | 179.7° |
| C6 | N1 | C2 | N3 | 0.4° | 0.0° |
| C6 | N1 | C2 | H2 | 179.6° | 180.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
