8PI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C2 | sing | 1.37Å | 1.45Å | |
| C2 | N1 | doub | 1.32Å | 1.48Å | |
| C2 | N3 | sing | 1.33Å | 1.46Å | |
| N1 | C6 | sing | 1.33Å | 1.45Å | |
| N3 | C4 | doub | 1.31Å | 1.44Å | |
| C6 | O6 | doub | 1.22Å | 1.18Å | |
| C6 | C5 | sing | 1.52Å | 1.49Å | |
| C4 | C5 | sing | 1.52Å | 1.47Å | |
| C4 | N9 | sing | 1.35Å | 1.44Å | |
| C5 | N7 | sing | 1.46Å | 1.44Å | |
| C1' | N9 | sing | 1.46Å | 1.24Å | |
| C1' | C2' | sing | 1.53Å | 1.51Å | |
| N7 | C8 | sing | 1.35Å | 1.44Å | |
| C2' | C3' | sing | 1.53Å | 1.49Å | |
| O8 | C8 | doub | 1.21Å | 1.19Å | |
| C3' | O3' | sing | 1.43Å | 1.40Å | |
| C3' | C4' | sing | 1.53Å | 1.52Å | |
| O4' | C4' | sing | 1.43Å | 1.40Å | |
| C4' | C5' | sing | 1.53Å | 1.53Å | |
| C5' | O5' | sing | 1.43Å | 1.38Å | |
| O5' | P | sing | 1.61Å | 1.63Å | |
| P | OP1 | doub | 1.48Å | 1.51Å | |
| P | OP2 | sing | 1.61Å | 1.50Å | |
| C1' | H1 | sing | 1.09Å | 1.10Å | |
| C1' | H2 | sing | 1.09Å | 1.10Å | |
| C2' | H3 | sing | 1.09Å | 1.10Å | |
| C2' | H4 | sing | 1.09Å | 1.10Å | |
| C3' | H5 | sing | 1.09Å | 1.10Å | |
| C4' | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5' | H8 | sing | 1.09Å | 1.10Å | |
| C5' | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N7 | H13 | sing | 0.97Å | 1.00Å | |
| N9 | H14 | sing | 0.97Å | 1.00Å | |
| O3' | H15 | sing | 0.97Å | 0.95Å | |
| O4' | H16 | sing | 0.97Å | 0.95Å | |
| OP2 | H18 | sing | 0.97Å | 0.95Å | |
| P | OP3 | sing | 1.61Å | 1.55Å | |
| OP3 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C2 | N1 | 123.0° | 117.4° |
| N2 | C2 | N3 | 119.2° | 117.4° |
| C2 | N2 | H11 | 120.0° | 120.0° |
| C2 | N2 | H12 | 120.0° | 120.0° |
| N1 | C2 | N3 | 117.8° | 125.2° |
| C2 | N1 | C6 | 120.6° | 122.0° |
| C2 | N3 | C4 | 121.9° | 122.3° |
| N1 | C6 | O6 | 118.5° | 121.4° |
| N1 | C6 | C5 | 121.3° | 117.2° |
| N3 | C4 | C5 | 121.4° | 117.4° |
| N3 | C4 | N9 | 114.1° | 121.3° |
| O6 | C6 | C5 | 120.2° | 121.4° |
| C6 | C5 | C4 | 117.0° | 116.0° |
| C6 | C5 | N7 | 122.3° | 108.2° |
| C6 | C5 | H7 | 90.1° | 108.0° |
| C5 | C4 | N9 | 124.5° | 121.3° |
| C4 | C5 | N7 | 120.7° | 108.1° |
| C4 | C5 | H7 | 90.0° | 108.2° |
| C4 | N9 | C1' | 107.2° | 120.0° |
| C4 | N9 | H14 | 126.4° | 120.0° |
| C5 | N7 | C8 | 119.3° | 120.0° |
| N7 | C5 | H7 | 90.1° | 108.1° |
| C5 | N7 | H13 | 120.4° | 120.0° |
| N9 | C1' | C2' | 126.4° | 109.5° |
| N9 | C1' | H1 | 105.1° | 109.5° |
| N9 | C1' | H2 | 105.1° | 109.5° |
| C1' | N9 | H14 | 126.4° | 120.0° |
| C1' | C2' | C3' | 111.9° | 109.5° |
| C2' | C1' | H1 | 105.1° | 109.5° |
| C2' | C1' | H2 | 105.1° | 109.4° |
| C1' | C2' | H3 | 108.8° | 109.4° |
| C1' | C2' | H4 | 108.8° | 109.4° |
| N7 | C8 | O8 | 118.5° | 120.0° |
| N7 | C8 | H10 | 120.8° | 120.0° |
| C8 | N7 | H13 | 120.3° | 120.0° |
| C2' | C3' | O3' | 105.6° | 109.5° |
| C2' | C3' | C4' | 106.3° | 109.5° |
| C3' | C2' | H3 | 108.8° | 109.5° |
| C3' | C2' | H4 | 108.9° | 109.5° |
| C2' | C3' | H5 | 110.5° | 109.5° |
| O8 | C8 | H10 | 120.8° | 120.0° |
| O3' | C3' | C4' | 112.2° | 109.5° |
| O3' | C3' | H5 | 111.9° | 109.5° |
| C3' | O3' | H15 | 109.5° | 114.0° |
| C3' | C4' | O4' | 105.0° | 109.5° |
| C3' | C4' | C5' | 111.9° | 109.5° |
| C4' | C3' | H5 | 110.1° | 109.4° |
| C3' | C4' | H6 | 110.3° | 109.4° |
| O4' | C4' | C5' | 107.2° | 109.4° |
| O4' | C4' | H6 | 112.1° | 109.5° |
| C4' | O4' | H16 | 109.5° | 114.0° |
| C4' | C5' | O5' | 112.5° | 109.5° |
| C5' | C4' | H6 | 110.2° | 109.5° |
| C4' | C5' | H8 | 108.7° | 109.4° |
| C4' | C5' | H9 | 108.7° | 109.5° |
| C5' | O5' | P | 118.1° | 123.0° |
| O5' | C5' | H8 | 108.7° | 109.5° |
| O5' | C5' | H9 | 108.7° | 109.5° |
| O5' | P | OP1 | 112.0° | 109.4° |
| O5' | P | OP2 | 107.4° | 109.5° |
| O5' | P | OP3 | 112.2° | 109.5° |
| OP1 | P | OP2 | 108.8° | 109.5° |
| OP1 | P | OP3 | 105.4° | 109.5° |
| P | OP2 | H18 | 109.5° | 114.0° |
| OP2 | P | OP3 | 111.1° | 109.5° |
| H1 | C1' | H2 | 109.5° | 109.4° |
| H3 | C2' | H4 | 109.5° | 109.5° |
| H8 | C5' | H9 | 109.5° | 109.4° |
| H11 | N2 | H12 | 120.0° | 120.0° |
| P | OP3 | H17 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C2 | N1 | N3 | 178.9° | 179.8° |
| N2 | C2 | N1 | C6 | 179.3° | 179.7° |
| N2 | C2 | N3 | C4 | 179.6° | 179.7° |
| C2 | N2 | H11 | H12 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.7° | 0.0° |
| C2 | N1 | C6 | O6 | 179.7° | 180.0° |
| C2 | N1 | C6 | C5 | 0.3° | 0.1° |
| N1 | C2 | N2 | H11 | 0.0° | 0.1° |
| N1 | C2 | N2 | H12 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.3° | 0.1° |
| C2 | N3 | C4 | C5 | 0.4° | 0.0° |
| C2 | N3 | C4 | N9 | 178.9° | 180.0° |
| N3 | C2 | N2 | H11 | 178.9° | 179.7° |
| N3 | C2 | N2 | H12 | 1.1° | 0.3° |
| N1 | C6 | O6 | C5 | 180.0° | 179.9° |
| N1 | C6 | C5 | C4 | 0.5° | 0.0° |
| N1 | C6 | C5 | N7 | 179.2° | 121.6° |
| N1 | C6 | C5 | H7 | 90.6° | 121.6° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| N3 | C4 | C5 | N9 | 179.2° | 180.0° |
| N3 | C4 | C5 | N7 | 179.6° | 121.7° |
| N3 | C4 | N9 | C1' | 0.6° | 0.0° |
| N3 | C4 | C5 | H7 | 90.3° | 121.5° |
| N3 | C4 | N9 | H14 | 179.4° | 180.0° |
| O6 | C6 | C5 | C4 | 179.5° | 179.9° |
| O6 | C6 | C5 | N7 | 0.8° | 58.3° |
| O6 | C6 | C5 | H7 | 89.4° | 58.5° |
| C6 | C5 | C4 | N7 | 179.8° | 121.7° |
| C6 | C5 | C4 | H7 | 90.1° | 121.5° |
| C6 | C5 | C4 | N9 | 179.4° | 180.0° |
| C6 | C5 | N7 | H7 | 90.1° | 116.7° |
| C6 | C5 | N7 | C8 | 75.1° | 78.6° |
| C6 | C5 | N7 | H13 | 104.9° | 101.3° |
| C4 | C5 | N7 | H7 | 90.1° | 116.9° |
| C5 | C4 | N9 | C1' | 178.7° | 180.0° |
| C4 | C5 | N7 | C8 | 105.2° | 155.1° |
| C4 | C5 | N7 | H13 | 74.8° | 25.0° |
| C5 | C4 | N9 | H14 | 1.3° | 0.0° |
| N9 | C4 | C5 | N7 | 0.3° | 58.4° |
| C4 | N9 | C1' | H14 | 180.0° | 180.0° |
| C4 | N9 | C1' | C2' | 178.4° | 180.0° |
| C4 | N9 | C1' | H1 | 56.2° | 60.0° |
| C4 | N9 | C1' | H2 | 59.3° | 60.0° |
| N9 | C4 | C5 | H7 | 90.5° | 58.5° |
| C5 | N7 | C8 | H13 | 180.0° | 179.9° |
| C5 | N7 | C8 | O8 | 0.5° | 0.1° |
| C5 | N7 | C8 | H10 | 179.5° | 180.0° |
| N9 | C1' | C2' | H1 | 122.2° | 120.1° |
| N9 | C1' | C2' | H2 | 122.2° | 120.0° |
| N9 | C1' | C2' | C3' | 50.9° | 180.0° |
| N9 | C1' | H1 | H2 | 112.4° | 120.0° |
| N9 | C1' | C2' | H3 | 69.5° | 60.0° |
| N9 | C1' | C2' | H4 | 171.2° | 60.0° |
| C1' | C2' | C3' | H3 | 120.3° | 120.0° |
| C1' | C2' | C3' | H4 | 120.4° | 119.9° |
| C1' | C2' | C3' | O3' | 137.2° | 65.0° |
| C1' | C2' | C3' | C4' | 103.5° | 175.0° |
| C2' | C1' | H1 | H2 | 112.4° | 119.9° |
| C1' | C2' | H3 | H4 | 118.9° | 120.0° |
| C1' | C2' | C3' | H5 | 16.0° | 55.0° |
| C2' | C1' | N9 | H14 | 1.6° | 0.0° |
| N7 | C8 | O8 | H10 | 180.0° | 179.9° |
| C8 | N7 | C5 | H7 | 15.0° | 38.1° |
| C2' | C3' | O3' | C4' | 115.3° | 120.0° |
| C2' | C3' | O3' | H5 | 120.3° | 120.0° |
| C2' | C3' | C4' | H5 | 119.7° | 120.0° |
| C2' | C3' | C4' | O4' | 34.1° | 60.0° |
| C2' | C3' | C4' | C5' | 81.8° | 180.0° |
| C3' | C2' | C1' | H1 | 173.1° | 60.0° |
| C3' | C2' | C1' | H2 | 71.4° | 60.0° |
| C3' | C2' | H3 | H4 | 118.9° | 120.0° |
| C2' | C3' | C4' | H6 | 155.0° | 60.0° |
| C2' | C3' | O3' | H15 | 180.0° | 60.0° |
| O8 | C8 | N7 | H13 | 179.5° | 180.0° |
| O3' | C3' | C4' | H5 | 125.4° | 120.0° |
| O3' | C3' | C4' | O4' | 80.8° | 180.0° |
| O3' | C3' | C4' | C5' | 163.3° | 60.0° |
| O3' | C3' | C2' | H3 | 102.5° | 175.0° |
| O3' | C3' | C2' | H4 | 16.8° | 54.9° |
| O3' | C3' | C4' | H6 | 40.1° | 60.0° |
| C3' | C4' | O4' | C5' | 119.2° | 120.0° |
| C3' | C4' | O4' | H6 | 119.8° | 120.0° |
| C3' | C4' | C5' | H6 | 123.2° | 120.0° |
| C3' | C4' | C5' | O5' | 158.0° | 175.0° |
| C4' | C3' | C2' | H3 | 16.9° | 55.0° |
| C4' | C3' | C2' | H4 | 136.2° | 65.1° |
| C3' | C4' | C5' | H8 | 37.5° | 55.0° |
| C3' | C4' | C5' | H9 | 81.6° | 65.0° |
| C4' | C3' | O3' | H15 | 64.7° | 60.0° |
| C3' | C4' | O4' | H16 | 177.1° | 60.0° |
| O4' | C4' | C5' | H6 | 122.2° | 120.0° |
| O4' | C4' | C5' | O5' | 87.4° | 65.0° |
| O4' | C4' | C3' | H5 | 153.9° | 60.0° |
| O4' | C4' | C5' | H8 | 152.2° | 175.0° |
| O4' | C4' | C5' | H9 | 33.0° | 55.1° |
| C4' | C5' | O5' | H8 | 120.5° | 119.9° |
| C4' | C5' | O5' | H9 | 120.5° | 120.1° |
| C4' | C5' | O5' | P | 78.0° | 180.0° |
| C5' | C4' | C3' | H5 | 37.9° | 60.0° |
| C4' | C5' | H8 | H9 | 118.6° | 120.0° |
| C5' | C4' | O4' | H16 | 63.7° | 60.0° |
| C5' | O5' | P | OP1 | 72.8° | 55.0° |
| C5' | O5' | P | OP2 | 167.8° | 64.9° |
| O5' | C5' | C4' | H6 | 34.8° | 55.0° |
| O5' | C5' | H8 | H9 | 118.6° | 120.1° |
| C5' | O5' | P | OP3 | 45.4° | 175.0° |
| O5' | P | OP1 | OP2 | 118.6° | 120.0° |
| O5' | P | OP1 | OP3 | 122.2° | 120.0° |
| O5' | P | OP2 | OP3 | 123.0° | 120.0° |
| P | O5' | C5' | H8 | 161.5° | 60.1° |
| P | O5' | C5' | H9 | 42.4° | 59.9° |
| O5' | P | OP2 | H18 | 121.4° | 60.1° |
| O5' | P | OP3 | H17 | 122.1° | 180.0° |
| OP1 | P | OP2 | OP3 | 115.6° | 120.0° |
| OP1 | P | OP2 | H18 | 0.0° | 180.0° |
| OP1 | P | OP3 | H17 | 0.0° | 60.0° |
| OP2 | P | OP3 | H17 | 117.7° | 60.0° |
| H1 | C1' | C2' | H3 | 52.8° | 60.1° |
| H1 | C1' | C2' | H4 | 66.5° | 179.9° |
| H1 | C1' | N9 | H14 | 123.8° | 120.0° |
| H2 | C1' | C2' | H3 | 168.3° | 180.0° |
| H2 | C1' | C2' | H4 | 49.0° | 60.0° |
| H2 | C1' | N9 | H14 | 120.6° | 120.0° |
| H3 | C2' | C3' | H5 | 136.3° | 65.0° |
| H4 | C2' | C3' | H5 | 104.4° | 175.0° |
| H5 | C3' | C4' | H6 | 85.2° | 180.0° |
| H5 | C3' | O3' | H15 | 59.7° | 180.0° |
| H6 | C4' | C5' | H8 | 85.7° | 65.0° |
| H6 | C4' | C5' | H9 | 155.2° | 175.1° |
| H6 | C4' | O4' | H16 | 57.4° | 180.0° |
| H7 | C5 | N7 | H13 | 165.0° | 141.9° |
| H10 | C8 | N7 | H13 | 0.5° | 0.1° |
| H18 | OP2 | P | OP3 | 115.6° | 60.0° |
