PBT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | O1P | sing | 1.62Å | 1.48Å | |
| P | O2P | sing | 1.62Å | 7.73Å | |
| P | O3P | doub | 1.50Å | 1.48Å | |
| P | O5' | sing | 1.62Å | 1.61Å | |
| O1P | H1P | sing | 0.98Å | 0.95Å | |
| O2P | H2P | sing | 0.98Å | 0.95Å | |
| O5' | C5' | sing | 1.42Å | 1.44Å | |
| C5' | C4' | sing | 1.52Å | 1.53Å | |
| C5' | H5'1 | sing | 1.09Å | 1.10Å | |
| C5' | H5'2 | sing | 1.09Å | 1.10Å | |
| C4' | O4' | sing | 1.44Å | 1.47Å | |
| C4' | C3' | sing | 1.52Å | 1.54Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| O4' | C1' | sing | 1.43Å | 1.41Å | |
| C3' | O3' | sing | 1.43Å | 1.45Å | |
| C3' | C2' | sing | 1.51Å | 1.58Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HA | sing | 0.97Å | 0.95Å | |
| C2' | C1' | sing | 1.52Å | 1.57Å | |
| C2' | H2'1 | sing | 1.10Å | 1.10Å | |
| C2' | H2'2 | sing | 1.09Å | 1.10Å | |
| C1' | N1 | sing | 1.43Å | 1.53Å | |
| C1' | H1' | sing | 1.10Å | 1.10Å | |
| N1 | C2 | sing | 1.40Å | 1.45Å | |
| N1 | C6 | sing | 1.46Å | 1.45Å | |
| C2 | O2 | doub | 1.23Å | 1.24Å | |
| C2 | N3 | sing | 1.40Å | 1.42Å | |
| N3 | C4 | sing | 1.39Å | 1.41Å | |
| N3 | H3 | sing | 1.02Å | 1.00Å | |
| C4 | O4 | doub | 1.23Å | 1.23Å | |
| C4 | C5 | sing | 1.52Å | 1.52Å | |
| C5 | C5M | sing | 1.52Å | 1.54Å | |
| C5 | C6 | sing | 1.52Å | 1.61Å | |
| C5 | H5 | sing | 1.10Å | 1.10Å | |
| C5M | H5M1 | sing | 1.09Å | 1.10Å | |
| C5M | H5M2 | sing | 1.09Å | 1.10Å | |
| C5M | H5M3 | sing | 1.09Å | 1.10Å | |
| C6 | H6C1 | sing | 1.10Å | 1.10Å | |
| C6 | H6C2 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1P | P | O2P | 118.0° | 103.3° |
| O1P | P | O3P | 117.5° | 115.3° |
| O1P | P | O5' | 110.7° | 103.7° |
| P | O1P | H1P | 109.5° | 118.9° |
| O2P | P | O3P | 122.3° | 115.0° |
| O2P | P | O5' | 65.3° | 102.9° |
| P | O2P | H2P | 118.0° | 118.9° |
| O3P | P | O5' | 107.7° | 115.0° |
| P | O5' | C5' | 129.2° | 118.5° |
| O5' | C5' | C4' | 112.9° | 108.9° |
| O5' | C5' | H5'1 | 107.6° | 109.0° |
| O5' | C5' | H5'2 | 108.3° | 108.9° |
| C4' | C5' | H5'1 | 107.6° | 110.3° |
| C4' | C5' | H5'2 | 108.4° | 110.3° |
| C5' | C4' | O4' | 110.8° | 107.9° |
| C5' | C4' | C3' | 111.9° | 112.9° |
| C5' | C4' | H4' | 105.8° | 109.5° |
| H5'1 | C5' | H5'2 | 112.2° | 109.3° |
| O4' | C4' | C3' | 105.7° | 106.2° |
| O4' | C4' | H4' | 111.9° | 107.9° |
| C4' | O4' | C1' | 106.6° | 109.3° |
| C3' | C4' | H4' | 110.8° | 112.2° |
| C4' | C3' | O3' | 112.4° | 109.9° |
| C4' | C3' | C2' | 102.2° | 103.1° |
| C4' | C3' | H3' | 112.4° | 113.5° |
| O4' | C1' | C2' | 101.9° | 107.4° |
| O4' | C1' | N1 | 112.4° | 109.3° |
| O4' | C1' | H1' | 118.3° | 108.0° |
| O3' | C3' | C2' | 109.6° | 109.7° |
| O3' | C3' | H3' | 105.3° | 107.4° |
| C3' | O3' | HA | 109.5° | 107.3° |
| C2' | C3' | H3' | 115.1° | 113.2° |
| C3' | C2' | C1' | 95.8° | 102.5° |
| C3' | C2' | H2'1 | 117.0° | 109.7° |
| C3' | C2' | H2'2 | 114.3° | 114.1° |
| C1' | C2' | H2'1 | 117.0° | 110.6° |
| C1' | C2' | H2'2 | 114.3° | 111.7° |
| C2' | C1' | N1 | 122.4° | 112.8° |
| C2' | C1' | H1' | 107.3° | 111.5° |
| H2'1 | C2' | H2'2 | 99.5° | 108.3° |
| N1 | C1' | H1' | 95.5° | 107.8° |
| C1' | N1 | C2 | 112.1° | 121.0° |
| C1' | N1 | C6 | 125.7° | 117.5° |
| C2 | N1 | C6 | 121.2° | 120.6° |
| N1 | C2 | O2 | 123.9° | 124.3° |
| N1 | C2 | N3 | 117.8° | 114.7° |
| N1 | C6 | C5 | 117.4° | 110.8° |
| N1 | C6 | H6C1 | 105.1° | 107.3° |
| N1 | C6 | H6C2 | 106.9° | 108.6° |
| O2 | C2 | N3 | 118.3° | 121.1° |
| C2 | N3 | C4 | 128.1° | 127.9° |
| C2 | N3 | H3 | 116.0° | 116.0° |
| C4 | N3 | H3 | 115.9° | 116.1° |
| N3 | C4 | O4 | 121.1° | 123.0° |
| N3 | C4 | C5 | 115.0° | 113.7° |
| O4 | C4 | C5 | 121.2° | 123.3° |
| C4 | C5 | C5M | 115.0° | 111.6° |
| C4 | C5 | C6 | 114.9° | 109.4° |
| C4 | C5 | H5 | 101.4° | 106.5° |
| C5M | C5 | C6 | 110.2° | 111.1° |
| C5M | C5 | H5 | 107.1° | 108.6° |
| C5 | C5M | H5M1 | 109.5° | 110.5° |
| C5 | C5M | H5M2 | 109.5° | 110.6° |
| C5 | C5M | H5M3 | 109.5° | 110.5° |
| C6 | C5 | H5 | 107.2° | 109.5° |
| C5 | C6 | H6C1 | 105.1° | 111.3° |
| C5 | C6 | H6C2 | 106.9° | 110.1° |
| H5M1 | C5M | H5M2 | 109.5° | 108.4° |
| H5M1 | C5M | H5M3 | 109.4° | 108.3° |
| H5M2 | C5M | H5M3 | 109.5° | 108.4° |
| H6C1 | C6 | H6C2 | 115.9° | 108.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1P | P | O2P | O3P | 162.7° | 126.5° |
| O1P | P | O2P | O5' | 101.3° | 107.7° |
| O1P | P | O3P | O5' | 125.7° | 120.6° |
| O1P | P | O2P | H2P | 180.0° | 78.5° |
| O1P | P | O5' | C5' | 30.0° | 53.2° |
| O2P | P | O3P | O5' | 71.5° | 119.3° |
| O2P | P | O1P | H1P | 89.3° | 77.5° |
| O2P | P | O5' | C5' | 142.2° | 54.2° |
| O3P | P | O1P | H1P | 74.2° | 48.8° |
| O3P | P | O2P | H2P | 17.3° | 48.0° |
| O3P | P | O5' | C5' | 99.7° | 179.9° |
| O5' | P | O1P | H1P | 161.6° | 175.4° |
| O5' | P | O2P | H2P | 78.7° | 173.8° |
| P | O5' | C5' | C4' | 173.0° | 180.0° |
| P | O5' | C5' | H5'1 | 68.5° | 59.6° |
| P | O5' | C5' | H5'2 | 53.0° | 59.6° |
| O5' | C5' | C4' | H5'1 | 118.5° | 119.6° |
| O5' | C5' | C4' | H5'2 | 120.0° | 119.5° |
| O5' | C5' | H5'1 | H5'2 | 119.0° | 119.0° |
| O5' | C5' | C4' | O4' | 80.2° | 62.4° |
| O5' | C5' | C4' | C3' | 37.4° | 179.5° |
| O5' | C5' | C4' | H4' | 158.3° | 54.7° |
| C4' | C5' | H5'1 | H5'2 | 119.1° | 121.5° |
| C5' | C4' | O4' | C3' | 121.4° | 121.4° |
| C5' | C4' | O4' | H4' | 117.9° | 118.2° |
| C5' | C4' | C3' | H4' | 117.9° | 124.3° |
| C5' | C4' | O4' | C1' | 139.3° | 108.6° |
| C5' | C4' | C3' | O3' | 137.8° | 154.2° |
| C5' | C4' | C3' | C2' | 104.8° | 88.8° |
| C5' | C4' | C3' | H3' | 19.2° | 34.0° |
| H5'1 | C5' | C4' | O4' | 38.3° | 57.1° |
| H5'1 | C5' | C4' | C3' | 156.0° | 60.0° |
| H5'1 | C5' | C4' | H4' | 83.2° | 174.3° |
| H5'2 | C5' | C4' | O4' | 159.8° | 178.1° |
| H5'2 | C5' | C4' | C3' | 82.6° | 61.0° |
| H5'2 | C5' | C4' | H4' | 38.3° | 64.8° |
| O4' | C4' | C3' | H4' | 121.5° | 117.6° |
| O4' | C4' | C3' | O3' | 101.6° | 87.7° |
| O4' | C4' | C3' | C2' | 15.8° | 29.2° |
| O4' | C4' | C3' | H3' | 139.8° | 152.1° |
| C4' | O4' | C1' | C2' | 44.9° | 9.0° |
| C4' | O4' | C1' | N1 | 177.7° | 131.7° |
| C4' | O4' | C1' | H1' | 72.4° | 111.3° |
| C3' | C4' | O4' | C1' | 18.0° | 12.7° |
| C4' | C3' | O3' | C2' | 112.9° | 112.7° |
| C4' | C3' | O3' | H3' | 122.7° | 123.9° |
| C4' | C3' | C2' | H3' | 122.1° | 123.0° |
| C4' | C3' | O3' | HA | 1.5° | 179.7° |
| C4' | C3' | C2' | C1' | 39.3° | 33.4° |
| C4' | C3' | C2' | H2'1 | 163.7° | 84.1° |
| C4' | C3' | C2' | H2'2 | 80.7° | 154.3° |
| H4' | C4' | O4' | C1' | 102.8° | 133.2° |
| H4' | C4' | C3' | O3' | 19.9° | 29.9° |
| H4' | C4' | C3' | C2' | 137.3° | 146.9° |
| H4' | C4' | C3' | H3' | 98.7° | 90.3° |
| O4' | C1' | C2' | C3' | 51.9° | 26.9° |
| O4' | C1' | C2' | N1 | 126.5° | 120.5° |
| O4' | C1' | C2' | H1' | 125.0° | 118.1° |
| O4' | C1' | C2' | H2'1 | 176.3° | 90.0° |
| O4' | C1' | C2' | H2'2 | 68.1° | 149.4° |
| O4' | C1' | N1 | H1' | 123.8° | 117.1° |
| O4' | C1' | N1 | C2 | 94.0° | 147.1° |
| O4' | C1' | N1 | C6 | 97.1° | 44.1° |
| O3' | C3' | C2' | H3' | 118.5° | 119.9° |
| O3' | C3' | C2' | C1' | 80.1° | 83.6° |
| O3' | C3' | C2' | H2'1 | 44.3° | 158.9° |
| O3' | C3' | C2' | H2'2 | 159.9° | 37.2° |
| C2' | C3' | O3' | HA | 114.4° | 67.6° |
| C3' | C2' | C1' | H2'1 | 124.3° | 116.9° |
| C3' | C2' | C1' | H2'2 | 120.0° | 122.5° |
| C3' | C2' | H2'1 | H2'2 | 123.6° | 125.1° |
| C3' | C2' | C1' | N1 | 178.4° | 147.4° |
| C3' | C2' | C1' | H1' | 73.1° | 91.2° |
| H3' | C3' | O3' | HA | 121.2° | 55.9° |
| H3' | C3' | C2' | C1' | 161.4° | 156.4° |
| H3' | C3' | C2' | H2'1 | 74.2° | 38.9° |
| H3' | C3' | C2' | H2'2 | 41.4° | 82.7° |
| C1' | C2' | H2'1 | H2'2 | 123.6° | 122.7° |
| C2' | C1' | N1 | H1' | 114.5° | 123.5° |
| C2' | C1' | N1 | C2 | 144.3° | 93.5° |
| C2' | C1' | N1 | C6 | 24.6° | 75.2° |
| H2'1 | C2' | C1' | N1 | 57.2° | 30.6° |
| H2'1 | C2' | C1' | H1' | 51.3° | 151.9° |
| H2'2 | C2' | C1' | N1 | 58.5° | 90.1° |
| H2'2 | C2' | C1' | H1' | 166.9° | 31.3° |
| C1' | N1 | C2 | C6 | 169.5° | 168.4° |
| C1' | N1 | C2 | O2 | 15.1° | 2.1° |
| C1' | N1 | C2 | N3 | 163.6° | 178.1° |
| C1' | N1 | C6 | C5 | 176.4° | 148.8° |
| C1' | N1 | C6 | H6C1 | 60.1° | 89.5° |
| C1' | N1 | C6 | H6C2 | 63.6° | 27.7° |
| H1' | C1' | N1 | C2 | 29.7° | 30.0° |
| H1' | C1' | N1 | C6 | 139.2° | 161.3° |
| N1 | C2 | O2 | N3 | 178.7° | 179.8° |
| N1 | C2 | N3 | C4 | 3.8° | 10.1° |
| N1 | C2 | N3 | H3 | 176.1° | 171.9° |
| C2 | N1 | C6 | C5 | 8.4° | 42.4° |
| C2 | N1 | C6 | H6C1 | 107.9° | 79.3° |
| C2 | N1 | C6 | H6C2 | 128.4° | 163.5° |
| C6 | N1 | C2 | O2 | 175.4° | 170.5° |
| C6 | N1 | C2 | N3 | 5.9° | 9.7° |
| N1 | C6 | C5 | C4 | 24.4° | 54.7° |
| N1 | C6 | C5 | C5M | 156.3° | 178.3° |
| N1 | C6 | C5 | H6C1 | 116.3° | 119.3° |
| N1 | C6 | C5 | H6C2 | 120.0° | 120.2° |
| N1 | C6 | C5 | H5 | 87.4° | 61.7° |
| N1 | C6 | H6C1 | H6C2 | 117.7° | 117.2° |
| O2 | C2 | N3 | C4 | 177.4° | 169.7° |
| O2 | C2 | N3 | H3 | 2.6° | 8.3° |
| C2 | N3 | C4 | H3 | 180.0° | 178.0° |
| C2 | N3 | C4 | O4 | 174.9° | 178.0° |
| C2 | N3 | C4 | C5 | 13.1° | 5.7° |
| N3 | C4 | O4 | C5 | 160.7° | 176.0° |
| N3 | C4 | C5 | C5M | 155.4° | 161.0° |
| N3 | C4 | C5 | C6 | 25.8° | 37.6° |
| N3 | C4 | C5 | H5 | 89.4° | 80.7° |
| H3 | N3 | C4 | O4 | 5.1° | 4.1° |
| H3 | N3 | C4 | C5 | 166.9° | 172.3° |
| O4 | C4 | C5 | C5M | 42.8° | 22.7° |
| O4 | C4 | C5 | C6 | 172.3° | 146.1° |
| O4 | C4 | C5 | H5 | 72.4° | 95.6° |
| C4 | C5 | C5M | C6 | 131.9° | 122.4° |
| C4 | C5 | C5M | H5 | 111.8° | 117.1° |
| C4 | C5 | C6 | H5 | 111.9° | 116.4° |
| C4 | C5 | C5M | H5M1 | 69.7° | 159.4° |
| C4 | C5 | C5M | H5M2 | 170.3° | 80.5° |
| C4 | C5 | C5M | H5M3 | 50.3° | 39.5° |
| C4 | C5 | C6 | H6C1 | 91.9° | 64.6° |
| C4 | C5 | C6 | H6C2 | 144.4° | 174.9° |
| C5M | C5 | C6 | H5 | 116.2° | 119.9° |
| C5 | C5M | H5M1 | H5M2 | 120.0° | 121.4° |
| C5 | C5M | H5M1 | H5M3 | 120.0° | 121.2° |
| C5 | C5M | H5M2 | H5M3 | 120.0° | 121.3° |
| C5M | C5 | C6 | H6C1 | 40.1° | 59.0° |
| C5M | C5 | C6 | H6C2 | 83.7° | 61.5° |
| C6 | C5 | C5M | H5M1 | 62.2° | 78.2° |
| C6 | C5 | C5M | H5M2 | 57.9° | 41.9° |
| C6 | C5 | C5M | H5M3 | 177.9° | 162.0° |
| C5 | C6 | H6C1 | H6C2 | 117.8° | 121.4° |
| H5 | C5 | C5M | H5M1 | 178.5° | 42.3° |
| H5 | C5 | C5M | H5M2 | 58.4° | 162.4° |
| H5 | C5 | C5M | H5M3 | 61.6° | 77.6° |
| H5 | C5 | C6 | H6C1 | 156.3° | 178.9° |
| H5 | C5 | C6 | H6C2 | 32.5° | 58.5° |
| H5M1 | C5M | H5M2 | H5M3 | 120.0° | 117.4° |
