4PE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | OP1 | doub | 1.50Å | 1.51Å | |
| P | OP2 | sing | 1.62Å | 1.51Å | |
| P | O5' | sing | 1.62Å | 1.63Å | |
| P | OP3 | sing | 1.62Å | 9.95Å | |
| OP2 | HOP2 | sing | 0.98Å | 0.95Å | |
| O5' | C5' | sing | 1.42Å | 1.42Å | |
| C5' | C4' | sing | 1.52Å | 1.54Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'' | sing | 1.09Å | 1.10Å | |
| C4' | O4' | sing | 1.44Å | 1.45Å | |
| C4' | C3' | sing | 1.52Å | 1.54Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| O4' | C1' | sing | 1.43Å | 1.44Å | |
| C3' | O3' | sing | 1.43Å | 1.44Å | |
| C3' | C2' | sing | 1.51Å | 1.51Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | C1' | sing | 1.52Å | 1.52Å | |
| C2' | H2' | sing | 1.10Å | 1.10Å | |
| C2' | H2'' | sing | 1.09Å | 1.10Å | |
| C1' | N1 | sing | 1.43Å | 1.47Å | |
| C1' | H1' | sing | 1.10Å | 1.10Å | |
| N1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.34Å | |
| C2 | N3 | doub | 1.30Å | 1.29Å | Aromatic |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| N3 | C4 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| C5 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.47Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.35Å | 1.35Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.49Å | 1.49Å | |
| C15 | N17 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| N17 | C4 | doub | 1.31Å | 1.31Å | Aromatic |
| OP3 | HOP3 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP1 | P | OP2 | 121.1° | 115.3° |
| OP1 | P | O5' | 108.2° | 115.1° |
| OP1 | P | OP3 | 97.1° | 115.0° |
| OP2 | P | O5' | 109.8° | 103.7° |
| OP2 | P | OP3 | 141.3° | 103.2° |
| P | OP2 | HOP2 | 109.5° | 118.9° |
| O5' | P | OP3 | 45.4° | 102.9° |
| P | O5' | C5' | 117.1° | 118.5° |
| P | OP3 | HOP3 | 97.1° | 119.0° |
| O5' | C5' | C4' | 113.5° | 108.9° |
| O5' | C5' | H5' | 107.2° | 109.0° |
| O5' | C5' | H5'' | 108.1° | 109.0° |
| C4' | C5' | H5' | 107.3° | 110.3° |
| C4' | C5' | H5'' | 108.2° | 110.3° |
| C5' | C4' | O4' | 108.8° | 107.9° |
| C5' | C4' | C3' | 116.0° | 112.9° |
| C5' | C4' | H4' | 104.7° | 109.5° |
| H5' | C5' | H5'' | 112.6° | 109.4° |
| O4' | C4' | C3' | 107.2° | 106.2° |
| O4' | C4' | H4' | 114.0° | 107.9° |
| C4' | O4' | C1' | 107.3° | 109.3° |
| C3' | C4' | H4' | 106.4° | 112.2° |
| C4' | C3' | O3' | 109.3° | 109.9° |
| C4' | C3' | C2' | 102.6° | 103.1° |
| C4' | C3' | H3' | 113.1° | 113.4° |
| O4' | C1' | C2' | 106.2° | 107.4° |
| O4' | C1' | N1 | 111.5° | 109.3° |
| O4' | C1' | H1' | 111.4° | 107.3° |
| O3' | C3' | C2' | 106.8° | 109.7° |
| O3' | C3' | H3' | 109.3° | 107.4° |
| C3' | O3' | HO3' | 109.5° | 107.3° |
| C2' | C3' | H3' | 115.4° | 113.3° |
| C3' | C2' | C1' | 100.9° | 102.5° |
| C3' | C2' | H2' | 114.2° | 109.8° |
| C3' | C2' | H2'' | 112.4° | 114.0° |
| C1' | C2' | H2' | 114.2° | 110.6° |
| C1' | C2' | H2'' | 112.4° | 111.7° |
| C2' | C1' | N1 | 112.3° | 112.8° |
| C2' | C1' | H1' | 110.5° | 110.5° |
| H2' | C2' | H2'' | 103.1° | 108.3° |
| N1 | C1' | H1' | 105.1° | 109.4° |
| C1' | N1 | C2 | 121.2° | 123.1° |
| C1' | N1 | C6 | 121.9° | 119.9° |
| C2 | N1 | C6 | 116.9° | 117.0° |
| N1 | C2 | O2 | 116.2° | 116.8° |
| N1 | C2 | N3 | 128.3° | 126.8° |
| N1 | C6 | C5 | 119.7° | 120.5° |
| N1 | C6 | H6 | 120.1° | 116.4° |
| O2 | C2 | N3 | 115.5° | 116.4° |
| C2 | O2 | H2 | 109.5° | 110.9° |
| C2 | N3 | C4 | 114.6° | 116.1° |
| N3 | C4 | C5 | 122.0° | 120.8° |
| N3 | C4 | N17 | 125.6° | 127.0° |
| C6 | C5 | C14 | 137.7° | 137.1° |
| C6 | C5 | C4 | 118.3° | 118.8° |
| C5 | C6 | H6 | 120.1° | 123.2° |
| C14 | C5 | C4 | 104.0° | 104.1° |
| C5 | C14 | C15 | 105.0° | 104.9° |
| C5 | C14 | H14 | 127.5° | 127.1° |
| C5 | C4 | N17 | 112.3° | 112.1° |
| C15 | C14 | H14 | 127.5° | 128.0° |
| C14 | C15 | C16 | 125.9° | 125.9° |
| C14 | C15 | N17 | 115.1° | 115.1° |
| C16 | C15 | N17 | 119.0° | 119.0° |
| C15 | C16 | H161 | 109.5° | 110.1° |
| C15 | C16 | H162 | 109.4° | 110.1° |
| C15 | C16 | H163 | 109.5° | 110.1° |
| C15 | N17 | C4 | 103.6° | 103.8° |
| H161 | C16 | H162 | 109.5° | 109.0° |
| H161 | C16 | H163 | 109.4° | 109.0° |
| H162 | C16 | H163 | 109.4° | 108.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP1 | P | OP2 | O5' | 127.2° | 126.7° |
| OP1 | P | OP2 | OP3 | 169.2° | 126.2° |
| OP1 | P | O5' | OP3 | 81.8° | 125.8° |
| OP1 | P | OP2 | HOP2 | 94.5° | 48.7° |
| OP1 | P | O5' | C5' | 164.5° | 180.0° |
| OP1 | P | OP3 | HOP3 | 180.0° | 47.9° |
| OP2 | P | O5' | OP3 | 144.1° | 107.3° |
| OP2 | P | O5' | C5' | 30.4° | 53.1° |
| OP2 | P | OP3 | HOP3 | 9.3° | 78.5° |
| O5' | P | OP2 | HOP2 | 32.7° | 175.5° |
| P | O5' | C5' | C4' | 173.6° | 180.0° |
| P | O5' | C5' | H5' | 55.3° | 59.6° |
| P | O5' | C5' | H5'' | 66.4° | 59.7° |
| O5' | P | OP3 | HOP3 | 71.3° | 173.8° |
| OP3 | P | OP2 | HOP2 | 74.6° | 77.5° |
| OP3 | P | O5' | C5' | 113.6° | 54.2° |
| O5' | C5' | C4' | H5' | 118.3° | 119.6° |
| O5' | C5' | C4' | H5'' | 120.0° | 119.5° |
| O5' | C5' | H5' | H5'' | 118.9° | 119.1° |
| O5' | C5' | C4' | O4' | 61.9° | 62.4° |
| O5' | C5' | C4' | C3' | 59.0° | 179.5° |
| O5' | C5' | C4' | H4' | 175.9° | 54.7° |
| C4' | C5' | H5' | H5'' | 118.9° | 121.5° |
| C5' | C4' | O4' | C3' | 126.1° | 121.4° |
| C5' | C4' | O4' | H4' | 116.4° | 118.2° |
| C5' | C4' | C3' | H4' | 116.0° | 124.3° |
| C5' | C4' | O4' | C1' | 126.1° | 108.6° |
| C5' | C4' | C3' | O3' | 149.3° | 154.2° |
| C5' | C4' | C3' | C2' | 97.7° | 88.8° |
| C5' | C4' | C3' | H3' | 27.2° | 34.0° |
| H5' | C5' | C4' | O4' | 56.4° | 57.1° |
| H5' | C5' | C4' | C3' | 177.2° | 60.0° |
| H5' | C5' | C4' | H4' | 65.8° | 174.3° |
| H5'' | C5' | C4' | O4' | 178.1° | 178.1° |
| H5'' | C5' | C4' | C3' | 61.0° | 61.0° |
| H5'' | C5' | C4' | H4' | 55.9° | 64.8° |
| O4' | C4' | C3' | H4' | 122.3° | 117.7° |
| O4' | C4' | C3' | O3' | 89.1° | 87.7° |
| O4' | C4' | C3' | C2' | 24.0° | 29.2° |
| O4' | C4' | C3' | H3' | 148.9° | 152.1° |
| C4' | O4' | C1' | C2' | 24.1° | 9.0° |
| C4' | O4' | C1' | N1 | 146.7° | 131.7° |
| C4' | O4' | C1' | H1' | 96.2° | 109.8° |
| C3' | C4' | O4' | C1' | 0.1° | 12.7° |
| C4' | C3' | O3' | C2' | 110.3° | 112.7° |
| C4' | C3' | O3' | H3' | 124.3° | 123.8° |
| C4' | C3' | C2' | H3' | 123.4° | 123.0° |
| C4' | C3' | O3' | HO3' | 7.8° | 65.9° |
| C4' | C3' | C2' | C1' | 36.8° | 33.4° |
| C4' | C3' | C2' | H2' | 159.8° | 84.1° |
| C4' | C3' | C2' | H2'' | 83.2° | 154.2° |
| H4' | C4' | O4' | C1' | 117.5° | 133.2° |
| H4' | C4' | C3' | O3' | 33.2° | 30.0° |
| H4' | C4' | C3' | C2' | 146.3° | 146.9° |
| H4' | C4' | C3' | H3' | 88.8° | 90.2° |
| O4' | C1' | C2' | C3' | 38.5° | 26.9° |
| O4' | C1' | C2' | N1 | 122.1° | 120.5° |
| O4' | C1' | C2' | H1' | 120.9° | 116.7° |
| O4' | C1' | C2' | H2' | 161.5° | 90.0° |
| O4' | C1' | C2' | H2'' | 81.5° | 149.3° |
| O4' | C1' | N1 | H1' | 120.8° | 117.2° |
| O4' | C1' | N1 | C2 | 137.0° | 147.1° |
| O4' | C1' | N1 | C6 | 43.3° | 32.8° |
| O3' | C3' | C2' | H3' | 121.7° | 120.0° |
| O3' | C3' | C2' | C1' | 78.0° | 83.6° |
| O3' | C3' | C2' | H2' | 44.9° | 158.8° |
| O3' | C3' | C2' | H2'' | 162.0° | 37.2° |
| C2' | C3' | O3' | HO3' | 118.1° | 178.6° |
| C3' | C2' | C1' | H2' | 123.0° | 117.0° |
| C3' | C2' | C1' | H2'' | 120.0° | 122.4° |
| C3' | C2' | H2' | H2'' | 122.3° | 125.0° |
| C3' | C2' | C1' | N1 | 160.6° | 147.4° |
| C3' | C2' | C1' | H1' | 82.4° | 89.8° |
| H3' | C3' | O3' | HO3' | 116.5° | 57.9° |
| H3' | C3' | C2' | C1' | 160.3° | 156.4° |
| H3' | C3' | C2' | H2' | 76.8° | 38.8° |
| H3' | C3' | C2' | H2'' | 40.3° | 82.8° |
| C1' | C2' | H2' | H2'' | 122.3° | 122.7° |
| C2' | C1' | N1 | H1' | 120.2° | 123.4° |
| C2' | C1' | N1 | C2 | 103.9° | 93.5° |
| C2' | C1' | N1 | C6 | 75.8° | 86.6° |
| H2' | C2' | C1' | N1 | 76.4° | 30.5° |
| H2' | C2' | C1' | H1' | 40.6° | 153.2° |
| H2'' | C2' | C1' | N1 | 40.6° | 90.2° |
| H2'' | C2' | C1' | H1' | 157.6° | 32.6° |
| C1' | N1 | C2 | C6 | 179.7° | 179.9° |
| C1' | N1 | C2 | O2 | 3.2° | 0.1° |
| C1' | N1 | C2 | N3 | 177.6° | 180.0° |
| C1' | N1 | C6 | C5 | 178.6° | 180.0° |
| C1' | N1 | C6 | H6 | 1.4° | 0.0° |
| H1' | C1' | N1 | C2 | 16.2° | 29.9° |
| H1' | C1' | N1 | C6 | 164.1° | 150.0° |
| N1 | C2 | O2 | N3 | 179.3° | 180.0° |
| N1 | C2 | O2 | H2 | 73.9° | 32.1° |
| N1 | C2 | N3 | C4 | 0.5° | 0.1° |
| C2 | N1 | C6 | C5 | 1.7° | 0.1° |
| C2 | N1 | C6 | H6 | 178.3° | 179.9° |
| C6 | N1 | C2 | O2 | 176.5° | 179.9° |
| C6 | N1 | C2 | N3 | 2.7° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | C14 | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.9° | 0.0° |
| O2 | C2 | N3 | C4 | 178.7° | 179.9° |
| N3 | C2 | O2 | H2 | 106.8° | 147.9° |
| C2 | N3 | C4 | C5 | 2.4° | 0.0° |
| C2 | N3 | C4 | N17 | 178.5° | 179.9° |
| N3 | C4 | C5 | C6 | 3.2° | 0.1° |
| N3 | C4 | C5 | C14 | 177.6° | 180.0° |
| N3 | C4 | C5 | N17 | 179.2° | 179.9° |
| N3 | C4 | N17 | C15 | 177.9° | 179.9° |
| C6 | C5 | C14 | C4 | 179.0° | 180.0° |
| C6 | C5 | C14 | C15 | 177.9° | 180.0° |
| C6 | C5 | C14 | H14 | 2.1° | 0.0° |
| C6 | C5 | C4 | N17 | 177.7° | 180.0° |
| C14 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | C14 | C15 | H14 | 180.0° | 180.0° |
| C5 | C14 | C15 | C16 | 179.3° | 180.0° |
| C5 | C14 | C15 | N17 | 0.5° | 0.0° |
| C14 | C5 | C4 | N17 | 1.6° | 0.0° |
| C4 | C5 | C6 | H6 | 179.1° | 180.0° |
| C4 | C5 | C14 | C15 | 1.2° | 0.0° |
| C4 | C5 | C14 | H14 | 178.8° | 180.0° |
| C5 | C4 | N17 | C15 | 1.3° | 0.0° |
| C14 | C15 | C16 | N17 | 178.7° | 180.0° |
| C14 | C15 | C16 | H161 | 14.6° | 56.6° |
| C14 | C15 | C16 | H162 | 134.6° | 176.8° |
| C14 | C15 | C16 | H163 | 105.4° | 63.6° |
| C14 | C15 | N17 | C4 | 0.5° | 0.0° |
| H14 | C14 | C15 | C16 | 0.7° | 0.1° |
| H14 | C14 | C15 | N17 | 179.5° | 180.0° |
| C15 | C16 | H161 | H162 | 120.0° | 120.8° |
| C15 | C16 | H161 | H163 | 120.0° | 120.9° |
| C15 | C16 | H162 | H163 | 120.0° | 120.5° |
| C16 | C15 | N17 | C4 | 178.4° | 179.9° |
| N17 | C15 | C16 | H161 | 166.6° | 123.5° |
| N17 | C15 | C16 | H162 | 46.6° | 3.3° |
| N17 | C15 | C16 | H163 | 73.4° | 116.3° |
| H161 | C16 | H162 | H163 | 120.0° | 118.6° |
