XTH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OP3 | P | sing | 1.61Å | 1.59Å | |
| 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 | 1.60Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| O6' | C6' | sing | 1.43Å | 1.43Å | |
| 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 | 1.52Å | |
| C5' | O5' | sing | 1.43Å | 1.44Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C4' | O4' | sing | 1.43Å | 1.45Å | |
| 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 | 1.53Å | |
| C2' | H2'1 | sing | 1.09Å | 1.10Å | |
| C2' | H2'2 | sing | 1.09Å | 1.10Å | |
| C1' | O5' | sing | 1.43Å | 1.41Å | |
| C1' | N1 | sing | 1.47Å | 1.48Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| N1 | C2 | sing | 1.35Å | 1.38Å | |
| N1 | C6 | sing | 1.37Å | 1.37Å | |
| C2 | O2 | doub | 1.22Å | 1.22Å | |
| C2 | N3 | sing | 1.35Å | 1.37Å | |
| N3 | C4 | sing | 1.35Å | 1.37Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | O4 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | sing | 1.42Å | 1.44Å | |
| C5 | C5M | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.35Å | 1.33Å | |
| C5M | H71 | sing | 1.09Å | 1.10Å | |
| C5M | H72 | sing | 1.09Å | 1.10Å | |
| C5M | H73 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | 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 | 107.2° | 109.5° |
| OP3 | P | OP2 | 109.3° | 109.4° |
| OP3 | P | O6' | 108.3° | 109.5° |
| OP1 | P | OP2 | 119.0° | 109.5° |
| OP1 | P | O6' | 106.6° | 109.5° |
| OP2 | P | O6' | 106.0° | 109.5° |
| P | OP2 | HOP2 | 109.5° | 106.8° |
| P | O6' | C6' | 121.4° | 106.8° |
| O6' | C6' | C5' | 107.7° | 109.5° |
| O6' | C6' | H6'1 | 110.5° | 109.4° |
| O6' | C6' | H6'2 | 110.1° | 109.4° |
| C5' | C6' | H6'1 | 110.5° | 109.5° |
| C5' | C6' | H6'2 | 110.1° | 109.5° |
| C6' | C5' | C4' | 113.0° | 109.4° |
| C6' | C5' | O5' | 108.5° | 109.4° |
| C6' | C5' | H5' | 106.7° | 109.4° |
| H6'1 | C6' | H6'2 | 108.1° | 109.5° |
| C4' | C5' | O5' | 105.9° | 109.8° |
| C4' | C5' | H5' | 109.2° | 109.4° |
| C5' | C4' | O4' | 107.5° | 109.7° |
| C5' | C4' | C3' | 105.0° | 109.0° |
| C5' | C4' | H4' | 116.5° | 109.5° |
| O5' | C5' | H5' | 113.6° | 109.4° |
| C5' | O5' | C1' | 111.8° | 107.6° |
| O4' | C4' | C3' | 116.9° | 109.6° |
| O4' | C4' | H4' | 104.4° | 109.5° |
| C4' | O4' | H4T' | 109.5° | 106.8° |
| C3' | C4' | H4' | 107.0° | 109.5° |
| C4' | C3' | C2' | 111.8° | 108.7° |
| C4' | C3' | H3'1 | 108.1° | 109.6° |
| C4' | C3' | H3'2 | 108.7° | 109.6° |
| C2' | C3' | H3'1 | 108.2° | 109.6° |
| C2' | C3' | H3'2 | 108.7° | 109.6° |
| C3' | C2' | C1' | 105.0° | 109.0° |
| C3' | C2' | H2'1 | 111.9° | 109.5° |
| C3' | C2' | H2'2 | 111.0° | 109.5° |
| H3'1 | C3' | H3'2 | 111.4° | 109.7° |
| C1' | C2' | H2'1 | 112.0° | 109.6° |
| C1' | C2' | H2'2 | 111.0° | 109.6° |
| C2' | C1' | O5' | 105.7° | 109.8° |
| C2' | C1' | N1 | 118.3° | 109.4° |
| C2' | C1' | H1' | 104.4° | 109.5° |
| H2'1 | C2' | H2'2 | 106.1° | 109.6° |
| O5' | C1' | N1 | 103.3° | 109.4° |
| O5' | C1' | H1' | 119.1° | 109.4° |
| N1 | C1' | H1' | 106.8° | 109.4° |
| C1' | N1 | C2 | 117.2° | 119.7° |
| C1' | N1 | C6 | 121.1° | 119.7° |
| C2 | N1 | C6 | 121.2° | 120.6° |
| N1 | C2 | O2 | 122.4° | 119.5° |
| N1 | C2 | N3 | 116.6° | 120.9° |
| N1 | C6 | C5 | 121.9° | 119.7° |
| N1 | C6 | H6 | 119.0° | 120.1° |
| O2 | C2 | N3 | 120.9° | 119.5° |
| C2 | N3 | C4 | 124.3° | 120.3° |
| C2 | N3 | HN3 | 117.9° | 119.9° |
| C4 | N3 | HN3 | 117.9° | 119.8° |
| N3 | C4 | O4 | 121.1° | 120.3° |
| N3 | C4 | C5 | 116.4° | 119.4° |
| O4 | C4 | C5 | 122.5° | 120.3° |
| C4 | C5 | C5M | 119.9° | 120.4° |
| C4 | C5 | C6 | 119.3° | 119.1° |
| C5M | C5 | C6 | 120.8° | 120.5° |
| C5 | C5M | H71 | 109.5° | 109.5° |
| C5 | C5M | H72 | 109.5° | 109.5° |
| C5 | C5M | H73 | 109.5° | 109.4° |
| C5 | C6 | H6 | 119.0° | 120.1° |
| H71 | C5M | H72 | 109.5° | 109.5° |
| H71 | C5M | H73 | 109.4° | 109.5° |
| H72 | C5M | H73 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP3 | P | OP1 | OP2 | 124.5° | 120.0° |
| OP3 | P | OP1 | O6' | 115.8° | 120.0° |
| OP3 | P | OP2 | O6' | 116.6° | 120.0° |
| OP3 | P | OP2 | HOP2 | 154.5° | 60.0° |
| OP3 | P | O6' | C6' | 56.4° | 175.0° |
| HOP3 | OP3 | P | OP1 | 162.8° | 60.0° |
| HOP3 | OP3 | P | OP2 | 67.0° | 60.0° |
| HOP3 | OP3 | P | O6' | 48.1° | 180.0° |
| OP1 | P | OP2 | O6' | 119.9° | 120.0° |
| OP1 | P | OP2 | HOP2 | 82.0° | 180.0° |
| OP1 | P | O6' | C6' | 58.7° | 55.0° |
| OP2 | P | O6' | C6' | 173.6° | 65.0° |
| O6' | P | OP2 | HOP2 | 37.9° | 60.0° |
| P | O6' | C6' | C5' | 173.3° | 180.0° |
| P | O6' | C6' | H6'1 | 52.6° | 60.0° |
| P | O6' | C6' | H6'2 | 66.6° | 59.9° |
| O6' | C6' | C5' | H6'1 | 120.7° | 120.0° |
| O6' | C6' | C5' | H6'2 | 120.0° | 120.0° |
| O6' | C6' | H6'1 | H6'2 | 120.5° | 119.9° |
| O6' | C6' | C5' | C4' | 60.4° | 175.0° |
| O6' | C6' | C5' | O5' | 56.8° | 64.7° |
| O6' | C6' | C5' | H5' | 179.6° | 55.1° |
| C5' | C6' | H6'1 | H6'2 | 120.5° | 120.0° |
| C6' | C5' | C4' | O5' | 118.6° | 120.1° |
| C6' | C5' | C4' | H5' | 118.6° | 119.9° |
| C6' | C5' | O5' | H5' | 118.5° | 119.8° |
| C6' | C5' | C4' | O4' | 55.2° | 58.7° |
| C6' | C5' | C4' | C3' | 179.5° | 178.7° |
| C6' | C5' | C4' | H4' | 61.4° | 61.5° |
| C6' | C5' | O5' | C1' | 166.2° | 172.3° |
| H6'1 | C6' | C5' | C4' | 178.9° | 55.0° |
| H6'1 | C6' | C5' | O5' | 63.9° | 175.3° |
| H6'1 | C6' | C5' | H5' | 58.9° | 64.9° |
| H6'2 | C6' | C5' | C4' | 59.7° | 65.1° |
| H6'2 | C6' | C5' | O5' | 176.8° | 55.3° |
| H6'2 | C6' | C5' | H5' | 60.4° | 175.1° |
| C4' | C5' | O5' | H5' | 119.9° | 120.1° |
| C5' | C4' | O4' | C3' | 117.8° | 119.6° |
| C5' | C4' | O4' | H4' | 124.3° | 120.2° |
| C5' | C4' | C3' | H4' | 124.4° | 119.8° |
| C5' | C4' | O4' | H4T' | 0.2° | 179.6° |
| C5' | C4' | C3' | C2' | 59.4° | 53.7° |
| C5' | C4' | C3' | H3'1 | 59.6° | 66.1° |
| C5' | C4' | C3' | H3'2 | 179.4° | 173.4° |
| C4' | C5' | O5' | C1' | 72.2° | 67.6° |
| O5' | C5' | C4' | O4' | 173.9° | 178.8° |
| O5' | C5' | C4' | C3' | 60.9° | 61.2° |
| O5' | C5' | C4' | H4' | 57.2° | 58.6° |
| C5' | O5' | C1' | C2' | 72.2° | 67.7° |
| C5' | O5' | C1' | N1 | 162.8° | 172.3° |
| C5' | O5' | C1' | H1' | 44.7° | 52.5° |
| H5' | C5' | C4' | O4' | 63.4° | 61.1° |
| H5' | C5' | C4' | C3' | 61.9° | 58.9° |
| H5' | C5' | C4' | H4' | 180.0° | 178.7° |
| H5' | C5' | O5' | C1' | 47.7° | 52.5° |
| O4' | C4' | C3' | H4' | 116.5° | 120.2° |
| O4' | C4' | C3' | C2' | 178.5° | 173.7° |
| O4' | C4' | C3' | H3'1 | 59.5° | 53.9° |
| O4' | C4' | C3' | H3'2 | 61.5° | 66.6° |
| C3' | C4' | O4' | H4T' | 117.6° | 60.0° |
| C4' | C3' | C2' | H3'1 | 119.0° | 119.8° |
| C4' | C3' | C2' | H3'2 | 120.0° | 119.7° |
| C4' | C3' | H3'1 | H3'2 | 119.3° | 120.4° |
| C4' | C3' | C2' | C1' | 59.4° | 53.7° |
| C4' | C3' | C2' | H2'1 | 178.9° | 173.6° |
| C4' | C3' | C2' | H2'2 | 60.6° | 66.2° |
| H4' | C4' | O4' | H4T' | 124.5° | 60.2° |
| H4' | C4' | C3' | C2' | 65.0° | 66.1° |
| H4' | C4' | C3' | H3'1 | 176.0° | 174.1° |
| H4' | C4' | C3' | H3'2 | 55.0° | 53.6° |
| C2' | C3' | H3'1 | H3'2 | 119.4° | 120.4° |
| C3' | C2' | C1' | H2'1 | 121.7° | 119.8° |
| C3' | C2' | C1' | H2'2 | 120.0° | 119.8° |
| C3' | C2' | H2'1 | H2'2 | 121.2° | 120.2° |
| C3' | C2' | C1' | O5' | 61.6° | 61.3° |
| C3' | C2' | C1' | N1 | 176.6° | 178.6° |
| C3' | C2' | C1' | H1' | 64.9° | 58.8° |
| H3'1 | C3' | C2' | C1' | 59.6° | 66.1° |
| H3'1 | C3' | C2' | H2'1 | 62.2° | 53.8° |
| H3'1 | C3' | C2' | H2'2 | 179.5° | 174.0° |
| H3'2 | C3' | C2' | C1' | 179.4° | 173.5° |
| H3'2 | C3' | C2' | H2'1 | 58.9° | 66.7° |
| H3'2 | C3' | C2' | H2'2 | 59.4° | 53.6° |
| C1' | C2' | H2'1 | H2'2 | 121.2° | 120.3° |
| C2' | C1' | O5' | N1 | 124.9° | 120.0° |
| C2' | C1' | O5' | H1' | 116.9° | 120.2° |
| C2' | C1' | N1 | H1' | 117.2° | 119.9° |
| C2' | C1' | N1 | C2 | 178.7° | 65.2° |
| C2' | C1' | N1 | C6 | 9.5° | 114.9° |
| H2'1 | C2' | C1' | O5' | 176.7° | 178.9° |
| H2'1 | C2' | C1' | N1 | 61.7° | 58.8° |
| H2'1 | C2' | C1' | H1' | 56.8° | 61.0° |
| H2'2 | C2' | C1' | O5' | 58.4° | 58.5° |
| H2'2 | C2' | C1' | N1 | 56.6° | 61.5° |
| H2'2 | C2' | C1' | H1' | 175.1° | 178.6° |
| O5' | C1' | N1 | H1' | 126.4° | 119.8° |
| O5' | C1' | N1 | C2 | 65.0° | 55.1° |
| O5' | C1' | N1 | C6 | 106.9° | 124.8° |
| C1' | N1 | C2 | C6 | 171.8° | 179.9° |
| C1' | N1 | C2 | O2 | 6.9° | 0.1° |
| C1' | N1 | C2 | N3 | 175.7° | 180.0° |
| C1' | N1 | C6 | C5 | 176.1° | 180.0° |
| C1' | N1 | C6 | H6 | 3.9° | 0.0° |
| H1' | C1' | N1 | C2 | 61.4° | 174.9° |
| H1' | C1' | N1 | C6 | 126.7° | 5.0° |
| N1 | C2 | O2 | N3 | 177.3° | 179.9° |
| N1 | C2 | N3 | C4 | 1.9° | 0.2° |
| N1 | C2 | N3 | HN3 | 178.1° | 179.9° |
| C2 | N1 | C6 | C5 | 4.6° | 0.1° |
| C2 | N1 | C6 | H6 | 175.4° | 179.9° |
| C6 | N1 | C2 | O2 | 178.7° | 180.0° |
| C6 | N1 | C2 | N3 | 3.9° | 0.1° |
| N1 | C6 | C5 | C4 | 3.0° | 0.2° |
| N1 | C6 | C5 | C5M | 178.1° | 179.9° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| O2 | C2 | N3 | C4 | 179.3° | 179.7° |
| O2 | C2 | N3 | HN3 | 0.7° | 0.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 179.7° |
| C2 | N3 | C4 | O4 | 178.6° | 180.0° |
| C2 | N3 | C4 | C5 | 0.5° | 0.5° |
| N3 | C4 | O4 | C5 | 179.0° | 179.5° |
| N3 | C4 | C5 | C5M | 179.9° | 179.8° |
| N3 | C4 | C5 | C6 | 0.9° | 0.5° |
| HN3 | N3 | C4 | O4 | 1.4° | 0.3° |
| HN3 | N3 | C4 | C5 | 179.6° | 179.8° |
| O4 | C4 | C5 | C5M | 0.9° | 0.2° |
| O4 | C4 | C5 | C6 | 178.1° | 180.0° |
| C4 | C5 | C5M | C6 | 179.0° | 179.7° |
| C4 | C5 | C5M | H71 | 35.0° | 90.3° |
| C4 | C5 | C5M | H72 | 85.0° | 29.7° |
| C4 | C5 | C5M | H73 | 155.0° | 149.7° |
| C4 | C5 | C6 | H6 | 177.0° | 179.8° |
| C5 | C5M | H71 | H72 | 120.0° | 120.0° |
| C5 | C5M | H71 | H73 | 120.0° | 119.9° |
| C5 | C5M | H72 | H73 | 120.0° | 119.9° |
| C5M | C5 | C6 | H6 | 2.0° | 0.0° |
| C6 | C5 | C5M | H71 | 143.9° | 90.0° |
| C6 | C5 | C5M | H72 | 96.0° | 150.0° |
| C6 | C5 | C5M | H73 | 24.0° | 30.0° |
| H71 | C5M | H72 | H73 | 120.0° | 120.0° |
