DFT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | OP1 | doub | 1.48Å | 1.48Å | |
| P | OP2 | sing | 1.61Å | 1.48Å | |
| P | OP3 | sing | 1.61Å | 1.61Å | |
| P | O5' | sing | 1.61Å | 1.61Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.42Å | |
| C5' | C4' | sing | 1.53Å | 1.53Å | |
| C5' | H5' | sing | 1.09Å | 1.09Å | |
| C5' | H5'' | sing | 1.09Å | 1.09Å | |
| C4' | O4' | sing | 1.44Å | 1.42Å | |
| C4' | C3' | sing | 1.54Å | 1.54Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| O4' | C1' | sing | 1.44Å | 1.41Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | C2' | sing | 1.55Å | 1.53Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | C1' | sing | 1.55Å | 1.52Å | |
| C2' | H2' | sing | 1.09Å | 1.09Å | |
| C2' | H2'' | sing | 1.09Å | 1.10Å | |
| C1' | C1 | sing | 1.51Å | 1.53Å | |
| C1' | H1' | sing | 1.09Å | 1.11Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | F2 | sing | 1.35Å | 1.33Å | |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | F4 | sing | 1.35Å | 1.33Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C5M | sing | 1.51Å | 1.54Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5M | H71 | sing | 1.09Å | 1.09Å | |
| C5M | H72 | sing | 1.09Å | 1.09Å | |
| C5M | H73 | sing | 1.09Å | 1.09Å | |
| C6 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.09Å | |
| C3 | H3 | sing | 1.08Å | 1.07Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP1 | P | OP2 | 120.4° | 109.4° |
| OP1 | P | OP3 | 108.1° | 109.6° |
| OP1 | P | O5' | 108.0° | 109.5° |
| OP2 | P | OP3 | 109.1° | 109.4° |
| OP2 | P | O5' | 108.4° | 109.5° |
| P | OP2 | HOP2 | 120.3° | 106.8° |
| OP3 | P | O5' | 101.2° | 109.4° |
| P | OP3 | HOP3 | 108.2° | 106.9° |
| P | O5' | C5' | 121.3° | 106.8° |
| O5' | C5' | C4' | 111.2° | 109.5° |
| O5' | C5' | H5' | 110.8° | 109.4° |
| O5' | C5' | H5'' | 111.1° | 109.4° |
| C4' | C5' | H5' | 106.5° | 109.5° |
| C4' | C5' | H5'' | 108.2° | 109.5° |
| C5' | C4' | O4' | 110.0° | 110.1° |
| C5' | C4' | C3' | 116.8° | 109.9° |
| C5' | C4' | H4' | 108.4° | 109.8° |
| H5' | C5' | H5'' | 108.9° | 109.5° |
| O4' | C4' | C3' | 106.0° | 107.4° |
| O4' | C4' | H4' | 106.5° | 109.7° |
| C4' | O4' | C1' | 109.2° | 106.9° |
| C3' | C4' | H4' | 108.6° | 109.8° |
| C4' | C3' | O3' | 108.8° | 110.7° |
| C4' | C3' | C2' | 103.9° | 104.2° |
| C4' | C3' | H3' | 108.9° | 110.5° |
| O4' | C1' | C2' | 103.9° | 103.6° |
| O4' | C1' | C1 | 109.2° | 110.6° |
| O4' | C1' | H1' | 108.2° | 110.6° |
| O3' | C3' | C2' | 112.9° | 110.5° |
| O3' | C3' | H3' | 111.6° | 110.4° |
| C3' | O3' | HO3' | 108.8° | 106.8° |
| C2' | C3' | H3' | 110.3° | 110.5° |
| C3' | C2' | C1' | 104.5° | 102.1° |
| C3' | C2' | H2' | 114.6° | 110.9° |
| C3' | C2' | H2'' | 108.7° | 111.0° |
| C1' | C2' | H2' | 109.4° | 110.9° |
| C1' | C2' | H2'' | 110.2° | 110.9° |
| C2' | C1' | C1 | 112.6° | 110.6° |
| C2' | C1' | H1' | 111.0° | 110.6° |
| H2' | C2' | H2'' | 109.4° | 110.8° |
| C1 | C1' | H1' | 111.5° | 110.5° |
| C1' | C1 | C2 | 120.1° | 120.0° |
| C1' | C1 | C6 | 120.0° | 119.9° |
| C3 | C2 | F2 | 119.6° | 120.0° |
| C3 | C2 | C1 | 120.6° | 120.0° |
| C2 | C3 | C4 | 119.3° | 119.9° |
| C2 | C3 | H3 | 120.8° | 120.1° |
| F2 | C2 | C1 | 119.7° | 120.0° |
| C2 | C1 | C6 | 119.8° | 120.0° |
| C5 | C4 | F4 | 120.5° | 120.0° |
| C5 | C4 | C3 | 121.3° | 120.0° |
| C4 | C5 | C5M | 124.0° | 120.0° |
| C4 | C5 | C6 | 118.6° | 120.0° |
| F4 | C4 | C3 | 118.2° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C5M | C5 | C6 | 117.4° | 120.0° |
| C5 | C5M | H71 | 111.9° | 109.5° |
| C5 | C5M | H72 | 110.6° | 109.4° |
| C5 | C5M | H73 | 110.7° | 109.5° |
| C5 | C6 | C1 | 119.9° | 120.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| H71 | C5M | H72 | 108.9° | 109.5° |
| H71 | C5M | H73 | 107.7° | 109.5° |
| H72 | C5M | H73 | 106.8° | 109.5° |
| C1 | C6 | H6 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP1 | P | OP2 | OP3 | 125.8° | 120.1° |
| OP1 | P | OP2 | O5' | 124.9° | 120.0° |
| OP1 | P | OP3 | O5' | 113.3° | 120.0° |
| OP1 | P | OP2 | HOP2 | 180.0° | 60.0° |
| OP1 | P | OP3 | HOP3 | 180.0° | 180.0° |
| OP1 | P | O5' | C5' | 48.6° | 60.0° |
| OP2 | P | OP3 | O5' | 114.1° | 120.0° |
| OP2 | P | OP3 | HOP3 | 47.5° | 59.9° |
| OP2 | P | O5' | C5' | 179.4° | 180.0° |
| OP3 | P | OP2 | HOP2 | 54.2° | 60.0° |
| OP3 | P | O5' | C5' | 64.8° | 60.1° |
| O5' | P | OP2 | HOP2 | 55.1° | 180.0° |
| O5' | P | OP3 | HOP3 | 66.7° | 60.0° |
| P | O5' | C5' | C4' | 171.4° | 180.0° |
| P | O5' | C5' | H5' | 53.2° | 60.0° |
| P | O5' | C5' | H5'' | 68.1° | 60.0° |
| O5' | C5' | C4' | H5' | 120.8° | 120.0° |
| O5' | C5' | C4' | H5'' | 122.2° | 120.0° |
| O5' | C5' | H5' | H5'' | 122.5° | 119.9° |
| O5' | C5' | C4' | O4' | 56.7° | 62.0° |
| O5' | C5' | C4' | C3' | 64.2° | 179.9° |
| O5' | C5' | C4' | H4' | 172.8° | 59.0° |
| C4' | C5' | H5' | H5'' | 116.5° | 120.0° |
| C5' | C4' | O4' | C3' | 127.2° | 119.7° |
| C5' | C4' | O4' | H4' | 117.3° | 121.0° |
| C5' | C4' | C3' | H4' | 122.9° | 120.9° |
| C5' | C4' | O4' | C1' | 155.0° | 145.9° |
| C5' | C4' | C3' | O3' | 109.4° | 119.6° |
| C5' | C4' | C3' | C2' | 130.1° | 121.6° |
| C5' | C4' | C3' | H3' | 12.5° | 3.0° |
| H5' | C5' | C4' | O4' | 64.1° | 178.1° |
| H5' | C5' | C4' | C3' | 175.0° | 60.0° |
| H5' | C5' | C4' | H4' | 52.0° | 61.0° |
| H5'' | C5' | C4' | O4' | 178.9° | 58.0° |
| H5'' | C5' | C4' | C3' | 58.0° | 60.1° |
| H5'' | C5' | C4' | H4' | 65.0° | 179.0° |
| O4' | C4' | C3' | H4' | 114.1° | 119.3° |
| O4' | C4' | C3' | O3' | 127.6° | 120.6° |
| O4' | C4' | C3' | C2' | 7.1° | 1.8° |
| O4' | C4' | C3' | H3' | 110.5° | 116.8° |
| C4' | O4' | C1' | C2' | 36.8° | 39.8° |
| C4' | O4' | C1' | C1 | 157.1° | 158.4° |
| C4' | O4' | C1' | H1' | 81.3° | 78.7° |
| C3' | C4' | O4' | C1' | 27.8° | 26.2° |
| C4' | C3' | O3' | C2' | 114.8° | 114.9° |
| C4' | C3' | O3' | H3' | 120.2° | 122.6° |
| C4' | C3' | C2' | H3' | 116.6° | 118.6° |
| C4' | C3' | O3' | HO3' | 179.9° | 176.3° |
| C4' | C3' | C2' | C1' | 13.9° | 20.9° |
| C4' | C3' | C2' | H2' | 133.6° | 139.1° |
| C4' | C3' | C2' | H2'' | 103.7° | 97.3° |
| H4' | C4' | O4' | C1' | 87.7° | 93.1° |
| H4' | C4' | C3' | O3' | 13.5° | 1.3° |
| H4' | C4' | C3' | C2' | 107.0° | 117.5° |
| H4' | C4' | C3' | H3' | 135.4° | 123.9° |
| O4' | C1' | C2' | C3' | 30.3° | 37.0° |
| O4' | C1' | C2' | C1 | 118.1° | 118.6° |
| O4' | C1' | C2' | H1' | 116.1° | 118.6° |
| O4' | C1' | C2' | H2' | 153.5° | 155.2° |
| O4' | C1' | C2' | H2'' | 86.3° | 81.3° |
| O4' | C1' | C1 | H1' | 119.6° | 122.9° |
| O4' | C1' | C1 | C2 | 127.2° | 153.5° |
| O4' | C1' | C1 | C6 | 53.2° | 26.4° |
| O3' | C3' | C2' | H3' | 125.6° | 122.5° |
| O3' | C3' | C2' | C1' | 103.9° | 97.9° |
| O3' | C3' | C2' | H2' | 15.8° | 20.2° |
| O3' | C3' | C2' | H2'' | 138.5° | 143.8° |
| C2' | C3' | O3' | HO3' | 65.1° | 61.5° |
| C3' | C2' | C1' | H2' | 123.2° | 118.2° |
| C3' | C2' | C1' | H2'' | 116.6° | 118.3° |
| C3' | C2' | H2' | H2'' | 122.4° | 123.7° |
| C3' | C2' | C1' | C1 | 148.4° | 155.6° |
| C3' | C2' | C1' | H1' | 85.8° | 81.6° |
| H3' | C3' | O3' | HO3' | 59.8° | 61.1° |
| H3' | C3' | C2' | C1' | 130.5° | 139.6° |
| H3' | C3' | C2' | H2' | 109.8° | 102.3° |
| H3' | C3' | C2' | H2'' | 12.9° | 21.3° |
| C1' | C2' | H2' | H2'' | 120.7° | 123.6° |
| C2' | C1' | C1 | H1' | 125.5° | 122.8° |
| C2' | C1' | C1 | C2 | 117.9° | 92.2° |
| C2' | C1' | C1 | C6 | 61.7° | 87.9° |
| H2' | C2' | C1' | C1 | 88.4° | 86.2° |
| H2' | C2' | C1' | H1' | 37.4° | 36.6° |
| H2'' | C2' | C1' | C1 | 31.8° | 37.3° |
| H2'' | C2' | C1' | H1' | 157.6° | 160.1° |
| C1' | C1 | C2 | C3 | 172.8° | 180.0° |
| C1' | C1 | C2 | F2 | 6.6° | 0.0° |
| C1' | C1 | C2 | C6 | 179.6° | 179.9° |
| C1' | C1 | C6 | C5 | 171.2° | 180.0° |
| C1' | C1 | C6 | H6 | 8.0° | 0.1° |
| H1' | C1' | C1 | C2 | 7.6° | 30.6° |
| H1' | C1' | C1 | C6 | 172.8° | 149.3° |
| C3 | C2 | F2 | C1 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 2.2° | 0.6° |
| C2 | C3 | C4 | F4 | 175.3° | 180.0° |
| C2 | C3 | C4 | H3 | 179.3° | 179.7° |
| C3 | C2 | C1 | C6 | 7.5° | 0.1° |
| F2 | C2 | C3 | C4 | 178.7° | 179.7° |
| F2 | C2 | C1 | C6 | 173.0° | 179.9° |
| F2 | C2 | C3 | H3 | 0.6° | 0.0° |
| C1 | C2 | C3 | C4 | 1.8° | 0.3° |
| C2 | C1 | C6 | C5 | 9.2° | 0.1° |
| C2 | C1 | C6 | H6 | 171.6° | 180.0° |
| C1 | C2 | C3 | H3 | 178.9° | 180.0° |
| C5 | C4 | F4 | C3 | 177.6° | 179.5° |
| C4 | C5 | C5M | C6 | 179.7° | 179.7° |
| C4 | C5 | C5M | H71 | 129.2° | 90.3° |
| C4 | C5 | C5M | H72 | 109.2° | 29.8° |
| C4 | C5 | C5M | H73 | 9.1° | 149.8° |
| C4 | C5 | C6 | C1 | 5.2° | 0.3° |
| C4 | C5 | C6 | H6 | 175.7° | 179.8° |
| C5 | C4 | C3 | H3 | 177.1° | 179.8° |
| F4 | C4 | C5 | C5M | 2.7° | 0.2° |
| F4 | C4 | C5 | C6 | 177.0° | 180.0° |
| F4 | C4 | C3 | H3 | 5.4° | 0.3° |
| C3 | C4 | C5 | C5M | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.5° | 0.6° |
| C5 | C5M | H71 | H72 | 122.6° | 120.0° |
| C5 | C5M | H71 | H73 | 121.9° | 120.0° |
| C5 | C5M | H72 | H73 | 120.6° | 120.0° |
| C5M | C5 | C6 | C1 | 174.5° | 179.9° |
| C5M | C5 | C6 | H6 | 4.7° | 0.0° |
| C6 | C5 | C5M | H71 | 50.5° | 90.0° |
| C6 | C5 | C5M | H72 | 71.1° | 150.0° |
| C6 | C5 | C5M | H73 | 170.6° | 30.0° |
| C5 | C6 | C1 | H6 | 179.2° | 179.9° |
| H71 | C5M | H72 | H73 | 116.0° | 120.0° |
