B8K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C2 | sing | 1.37Å | 1.34Å | |
| C2 | N3 | doub | 1.31Å | 1.34Å | |
| C2 | N1 | sing | 1.36Å | 1.35Å | |
| N3 | C4 | sing | 1.34Å | 1.34Å | |
| N1 | C6 | sing | 1.35Å | 1.34Å | |
| O3' | C3' | sing | 1.43Å | 1.42Å | |
| C4 | N9 | sing | 1.38Å | 1.31Å | |
| C4 | C5 | doub | 1.39Å | 1.46Å | |
| C1' | O4' | sing | 1.44Å | 1.41Å | |
| C1' | N9 | sing | 1.46Å | 1.46Å | |
| C1' | C2' | sing | 1.54Å | 1.51Å | |
| O4' | C4' | sing | 1.44Å | 1.45Å | |
| C6 | C5 | sing | 1.40Å | 1.46Å | |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| N9 | C8 | sing | 1.47Å | 1.45Å | |
| C4' | C3' | sing | 1.55Å | 1.52Å | |
| C4' | C5' | sing | 1.53Å | 1.51Å | |
| O2' | C2' | sing | 1.43Å | 1.40Å | |
| C3' | C2' | sing | 1.54Å | 1.51Å | |
| C5 | N7 | sing | 1.41Å | 1.33Å | |
| C5' | O5' | sing | 1.43Å | 1.42Å | |
| N7 | C8 | sing | 1.47Å | 1.44Å | |
| N7 | C71 | sing | 1.35Å | 1.38Å | |
| P | OP1 | doub | 1.48Å | 1.50Å | |
| P | O5' | sing | 1.61Å | 1.59Å | |
| P | OP3 | sing | 1.61Å | 1.50Å | |
| C71 | C72 | sing | 1.51Å | 1.50Å | |
| C71 | O71 | doub | 1.21Å | 1.21Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C1' | H5 | sing | 1.09Å | 1.10Å | |
| C2' | H6 | sing | 1.09Å | 1.10Å | |
| C3' | H7 | sing | 1.09Å | 1.10Å | |
| C4' | H8 | sing | 1.09Å | 1.10Å | |
| C5' | H9 | sing | 1.09Å | 1.10Å | |
| C5' | H10 | sing | 1.09Å | 1.10Å | |
| O2' | H11 | sing | 0.97Å | 0.95Å | |
| O3' | H12 | sing | 0.97Å | 0.95Å | |
| OP3 | H14 | sing | 0.97Å | 0.95Å | |
| C72 | H15 | sing | 1.09Å | 1.10Å | |
| C72 | H16 | sing | 1.09Å | 1.10Å | |
| C72 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| P | OP2 | sing | 1.61Å | 426.48Å | |
| OP2 | H13 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C2 | N3 | 116.5° | 119.2° |
| N2 | C2 | N1 | 119.8° | 119.2° |
| C2 | N2 | H1 | 120.0° | 119.9° |
| C2 | N2 | H2 | 120.0° | 120.0° |
| N3 | C2 | N1 | 123.7° | 121.6° |
| C2 | N3 | C4 | 119.0° | 121.3° |
| C2 | N1 | C6 | 123.3° | 120.0° |
| C2 | N1 | H4 | 118.4° | 119.9° |
| N3 | C4 | N9 | 136.4° | 130.6° |
| N3 | C4 | C5 | 119.7° | 119.3° |
| N1 | C6 | C5 | 116.0° | 118.8° |
| N1 | C6 | O6 | 121.5° | 120.6° |
| C6 | N1 | H4 | 118.4° | 120.0° |
| O3' | C3' | C4' | 108.7° | 110.7° |
| O3' | C3' | C2' | 108.5° | 110.5° |
| O3' | C3' | H7 | 113.3° | 110.5° |
| C3' | O3' | H12 | 109.5° | 114.0° |
| N9 | C4 | C5 | 103.9° | 110.1° |
| C4 | N9 | C1' | 127.5° | 126.1° |
| C4 | N9 | C8 | 118.7° | 107.8° |
| C4 | C5 | C6 | 118.3° | 119.0° |
| C4 | C5 | N7 | 105.3° | 109.8° |
| O4' | C1' | N9 | 109.7° | 110.4° |
| O4' | C1' | C2' | 105.0° | 104.8° |
| C1' | O4' | C4' | 109.2° | 105.3° |
| O4' | C1' | H5 | 110.3° | 110.3° |
| N9 | C1' | C2' | 113.4° | 110.4° |
| C1' | N9 | C8 | 113.8° | 126.2° |
| N9 | C1' | H5 | 109.5° | 110.3° |
| C1' | C2' | O2' | 111.5° | 110.5° |
| C1' | C2' | C3' | 100.9° | 104.1° |
| C2' | C1' | H5 | 108.8° | 110.5° |
| C1' | C2' | H6 | 109.3° | 110.5° |
| O4' | C4' | C3' | 105.8° | 104.8° |
| O4' | C4' | C5' | 109.3° | 110.4° |
| O4' | C4' | H8 | 109.1° | 110.5° |
| C5 | C6 | O6 | 122.5° | 120.6° |
| C6 | C5 | N7 | 136.4° | 131.2° |
| N9 | C8 | N7 | 94.9° | 105.6° |
| N9 | C8 | H3 | 113.0° | 110.2° |
| N9 | C8 | H18 | 113.0° | 110.3° |
| C3' | C4' | C5' | 115.9° | 110.3° |
| C4' | C3' | C2' | 102.3° | 104.1° |
| C4' | C3' | H7 | 111.7° | 110.5° |
| C3' | C4' | H8 | 108.1° | 110.3° |
| C4' | C5' | O5' | 112.1° | 109.4° |
| C5' | C4' | H8 | 108.4° | 110.3° |
| C4' | C5' | H9 | 108.8° | 109.5° |
| C4' | C5' | H10 | 108.8° | 109.5° |
| O2' | C2' | C3' | 114.6° | 110.6° |
| O2' | C2' | H6 | 110.8° | 110.4° |
| C2' | O2' | H11 | 109.5° | 114.0° |
| C3' | C2' | H6 | 109.3° | 110.5° |
| C2' | C3' | H7 | 111.8° | 110.5° |
| C5 | N7 | C8 | 117.2° | 106.7° |
| C5 | N7 | C71 | 126.3° | 126.7° |
| C5' | O5' | P | 121.7° | 123.0° |
| O5' | C5' | H9 | 108.8° | 109.4° |
| O5' | C5' | H10 | 108.8° | 109.4° |
| C8 | N7 | C71 | 116.5° | 126.6° |
| N7 | C8 | H3 | 113.0° | 110.2° |
| N7 | C8 | H18 | 113.0° | 110.2° |
| N7 | C71 | C72 | 122.7° | 120.0° |
| N7 | C71 | O71 | 119.2° | 120.0° |
| OP1 | P | O5' | 109.8° | 109.4° |
| OP1 | P | OP3 | 121.4° | 109.5° |
| OP1 | P | OP2 | 94.4° | 109.5° |
| O5' | P | OP3 | 105.9° | 109.5° |
| O5' | P | OP2 | 139.7° | 109.5° |
| P | OP3 | H14 | 109.5° | 114.0° |
| OP3 | P | OP2 | 86.6° | 109.5° |
| C72 | C71 | O71 | 118.1° | 120.0° |
| C71 | C72 | H15 | 109.5° | 109.5° |
| C71 | C72 | H16 | 109.5° | 109.5° |
| C71 | C72 | H17 | 109.5° | 109.5° |
| H1 | N2 | H2 | 120.0° | 120.0° |
| H3 | C8 | H18 | 109.5° | 110.1° |
| H9 | C5' | H10 | 109.5° | 109.5° |
| H15 | C72 | H16 | 109.5° | 109.5° |
| H15 | C72 | H17 | 109.5° | 109.4° |
| H16 | C72 | H17 | 109.5° | 109.4° |
| P | OP2 | H13 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C2 | N3 | N1 | 178.8° | 179.7° |
| N2 | C2 | N3 | C4 | 179.8° | 179.8° |
| N2 | C2 | N1 | C6 | 179.5° | 180.0° |
| C2 | N2 | H1 | H2 | 180.0° | 179.8° |
| N2 | C2 | N1 | H4 | 0.5° | 0.0° |
| N3 | C2 | N1 | C6 | 0.7° | 0.3° |
| C2 | N3 | C4 | N9 | 180.0° | 179.7° |
| C2 | N3 | C4 | C5 | 0.8° | 0.5° |
| N3 | C2 | N2 | H1 | 0.0° | 0.1° |
| N3 | C2 | N2 | H2 | 180.0° | 179.7° |
| N3 | C2 | N1 | H4 | 179.3° | 179.7° |
| N1 | C2 | N3 | C4 | 1.0° | 0.5° |
| C2 | N1 | C6 | H4 | 180.0° | 180.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| C2 | N1 | C6 | O6 | 179.6° | 180.0° |
| N1 | C2 | N2 | H1 | 178.9° | 179.8° |
| N1 | C2 | N2 | H2 | 1.2° | 0.0° |
| N3 | C4 | N9 | C5 | 179.2° | 179.8° |
| N3 | C4 | N9 | C1' | 0.9° | 0.2° |
| N3 | C4 | C5 | C6 | 0.4° | 0.2° |
| N3 | C4 | N9 | C8 | 178.9° | 179.7° |
| N3 | C4 | C5 | N7 | 179.6° | 179.8° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | O6 | 179.8° | 180.0° |
| N1 | C6 | C5 | N7 | 180.0° | 180.0° |
| O3' | C3' | C2' | C1' | 77.1° | 118.8° |
| O3' | C3' | C4' | O4' | 91.2° | 142.7° |
| O3' | C3' | C4' | C2' | 114.5° | 118.8° |
| O3' | C3' | C4' | H7 | 125.7° | 122.7° |
| O3' | C3' | C4' | C5' | 147.5° | 98.5° |
| O3' | C3' | C2' | O2' | 42.8° | 0.1° |
| O3' | C3' | C2' | H7 | 125.7° | 122.6° |
| O3' | C3' | C2' | H6 | 167.8° | 122.5° |
| O3' | C3' | C4' | H8 | 25.6° | 23.7° |
| C4 | N9 | C1' | O4' | 123.3° | 53.6° |
| C4 | N9 | C1' | C8 | 178.1° | 179.9° |
| C4 | N9 | C1' | C2' | 119.7° | 61.8° |
| N9 | C4 | C5 | C6 | 179.8° | 180.0° |
| N9 | C4 | C5 | N7 | 0.2° | 0.0° |
| C4 | N9 | C8 | N7 | 0.7° | 0.0° |
| C4 | N9 | C8 | H3 | 118.2° | 119.1° |
| C4 | N9 | C1' | H5 | 2.1° | 175.8° |
| C4 | N9 | C8 | H18 | 116.8° | 119.1° |
| C5 | C4 | N9 | C1' | 178.4° | 180.0° |
| C4 | C5 | C6 | N7 | 179.9° | 180.0° |
| C4 | C5 | C6 | O6 | 179.7° | 180.0° |
| C5 | C4 | N9 | C8 | 0.3° | 0.0° |
| C4 | C5 | N7 | C8 | 0.8° | 0.0° |
| C4 | C5 | N7 | C71 | 180.0° | 180.0° |
| O4' | C1' | N9 | C2' | 117.1° | 115.4° |
| O4' | C1' | N9 | H5 | 121.2° | 122.2° |
| O4' | C1' | C2' | H5 | 118.1° | 118.8° |
| O4' | C1' | N9 | C8 | 58.6° | 126.5° |
| C1' | O4' | C4' | C3' | 1.4° | 40.5° |
| C1' | O4' | C4' | C5' | 126.9° | 159.3° |
| O4' | C1' | C2' | O2' | 161.8° | 142.8° |
| O4' | C1' | C2' | C3' | 39.8° | 24.0° |
| O4' | C1' | C2' | H6 | 75.3° | 94.7° |
| C1' | O4' | C4' | H8 | 114.8° | 78.4° |
| N9 | C1' | C2' | H5 | 122.2° | 122.3° |
| N9 | C1' | O4' | C4' | 148.2° | 159.4° |
| N9 | C1' | C2' | O2' | 78.4° | 98.4° |
| N9 | C1' | C2' | C3' | 159.5° | 142.8° |
| C1' | N9 | C8 | N7 | 179.0° | 179.9° |
| C1' | N9 | C8 | H3 | 63.5° | 61.0° |
| N9 | C1' | C2' | H6 | 44.5° | 24.1° |
| C1' | N9 | C8 | H18 | 61.5° | 60.8° |
| C2' | C1' | O4' | C4' | 26.0° | 40.5° |
| C2' | C1' | N9 | C8 | 58.4° | 118.1° |
| C1' | C2' | C3' | C4' | 37.6° | 0.0° |
| C1' | C2' | O2' | C3' | 113.8° | 114.8° |
| C1' | C2' | O2' | H6 | 122.0° | 122.5° |
| C1' | C2' | C3' | H6 | 115.1° | 118.7° |
| C1' | C2' | C3' | H7 | 157.2° | 118.6° |
| C1' | C2' | O2' | H11 | 180.0° | 180.0° |
| O4' | C4' | C3' | C5' | 121.3° | 118.8° |
| O4' | C4' | C3' | H8 | 116.8° | 119.0° |
| O4' | C4' | C5' | H8 | 118.8° | 122.4° |
| O4' | C4' | C3' | C2' | 23.4° | 24.0° |
| O4' | C4' | C5' | O5' | 14.4° | 69.6° |
| C4' | O4' | C1' | H5 | 91.1° | 78.4° |
| O4' | C4' | C3' | H7 | 143.1° | 94.6° |
| O4' | C4' | C5' | H9 | 106.0° | 170.4° |
| O4' | C4' | C5' | H10 | 134.8° | 50.3° |
| C6 | C5 | N7 | C8 | 179.3° | 180.0° |
| C6 | C5 | N7 | C71 | 0.1° | 0.0° |
| C5 | C6 | N1 | H4 | 179.8° | 180.0° |
| O6 | C6 | C5 | N7 | 0.2° | 0.1° |
| O6 | C6 | N1 | H4 | 0.4° | 0.1° |
| N9 | C8 | N7 | C5 | 0.9° | 0.0° |
| N9 | C8 | N7 | H3 | 117.5° | 119.0° |
| N9 | C8 | N7 | H18 | 117.5° | 119.2° |
| N9 | C8 | N7 | C71 | 179.8° | 180.0° |
| N9 | C8 | H3 | H18 | 126.8° | 121.9° |
| C8 | N9 | C1' | H5 | 179.8° | 4.3° |
| C3' | C4' | C5' | H8 | 121.8° | 122.2° |
| C4' | C3' | C2' | O2' | 157.4° | 118.8° |
| C4' | C3' | C2' | H7 | 119.6° | 118.6° |
| C3' | C4' | C5' | O5' | 105.0° | 175.0° |
| C4' | C3' | C2' | H6 | 77.5° | 118.6° |
| C3' | C4' | C5' | H9 | 134.6° | 55.0° |
| C3' | C4' | C5' | H10 | 15.3° | 65.1° |
| C4' | C3' | O3' | H12 | 180.0° | 176.1° |
| C5' | C4' | C3' | C2' | 98.0° | 142.8° |
| C4' | C5' | O5' | H9 | 120.4° | 120.0° |
| C4' | C5' | O5' | H10 | 120.4° | 120.0° |
| C4' | C5' | O5' | P | 105.0° | 180.0° |
| C5' | C4' | C3' | H7 | 21.8° | 24.2° |
| C4' | C5' | H9 | H10 | 118.8° | 120.1° |
| O2' | C2' | C3' | H6 | 125.0° | 122.6° |
| O2' | C2' | C1' | H5 | 43.8° | 23.9° |
| O2' | C2' | C3' | H7 | 82.9° | 122.6° |
| C3' | C2' | C1' | H5 | 78.3° | 94.9° |
| C2' | C3' | C4' | H8 | 140.2° | 95.0° |
| C3' | C2' | O2' | H11 | 66.2° | 65.3° |
| C2' | C3' | O3' | H12 | 69.6° | 61.4° |
| C5 | N7 | C8 | C71 | 179.3° | 180.0° |
| C5 | N7 | C71 | C72 | 66.1° | 174.9° |
| C5 | N7 | C71 | O71 | 116.5° | 5.1° |
| C5 | N7 | C8 | H3 | 118.4° | 119.0° |
| C5 | N7 | C8 | H18 | 116.7° | 119.2° |
| C5' | O5' | P | OP1 | 38.5° | 55.0° |
| C5' | O5' | P | OP3 | 171.2° | 65.0° |
| O5' | C5' | C4' | H8 | 133.2° | 52.8° |
| O5' | C5' | H9 | H10 | 118.8° | 120.0° |
| C5' | O5' | P | OP2 | 85.0° | 175.0° |
| C8 | N7 | C71 | C72 | 114.7° | 5.2° |
| C8 | N7 | C71 | O71 | 62.7° | 174.9° |
| N7 | C8 | H3 | H18 | 126.8° | 121.9° |
| N7 | C71 | C72 | O71 | 177.4° | 180.0° |
| C71 | N7 | C8 | H3 | 62.3° | 60.9° |
| N7 | C71 | C72 | H15 | 177.4° | 5.0° |
| N7 | C71 | C72 | H16 | 62.5° | 125.1° |
| N7 | C71 | C72 | H17 | 57.4° | 115.0° |
| C71 | N7 | C8 | H18 | 62.6° | 60.8° |
| OP1 | P | O5' | OP3 | 132.7° | 120.0° |
| OP1 | P | O5' | OP2 | 123.5° | 120.0° |
| OP1 | P | OP3 | OP2 | 93.1° | 120.0° |
| OP1 | P | OP3 | H14 | 0.0° | 179.9° |
| OP1 | P | OP2 | H13 | 90.0° | 60.0° |
| O5' | P | OP3 | OP2 | 141.0° | 120.0° |
| P | O5' | C5' | H9 | 15.4° | 60.0° |
| P | O5' | C5' | H10 | 134.6° | 60.0° |
| O5' | P | OP3 | H14 | 125.9° | 60.0° |
| O5' | P | OP2 | H13 | 90.0° | 180.0° |
| OP3 | P | OP2 | H13 | 90.0° | 60.0° |
| C71 | C72 | H15 | H16 | 120.0° | 120.0° |
| C71 | C72 | H15 | H17 | 120.0° | 120.0° |
| C71 | C72 | H16 | H17 | 120.0° | 120.0° |
| O71 | C71 | C72 | H15 | 0.0° | 175.0° |
| O71 | C71 | C72 | H16 | 120.0° | 55.0° |
| O71 | C71 | C72 | H17 | 120.0° | 65.0° |
| H5 | C1' | C2' | H6 | 166.6° | 146.4° |
| H6 | C2' | C3' | H7 | 42.1° | 0.0° |
| H6 | C2' | O2' | H11 | 58.0° | 57.4° |
| H7 | C3' | C4' | H8 | 100.1° | 146.4° |
| H7 | C3' | O3' | H12 | 55.2° | 61.2° |
| H8 | C4' | C5' | H9 | 12.8° | 67.2° |
| H8 | C4' | C5' | H10 | 106.4° | 172.7° |
| H14 | OP3 | P | OP2 | 93.1° | 60.1° |
| H15 | C72 | H16 | H17 | 120.0° | 120.0° |
