TDL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1B | PB | doub | 1.48Å | 1.51Å | |
| PB | O2B | sing | 1.61Å | 1.51Å | |
| PB | O3B | sing | 1.61Å | 1.51Å | |
| PB | O3A | sing | 1.61Å | 1.64Å | |
| O2B | H2B | sing | 0.97Å | 0.95Å | |
| O3B | H3B | sing | 0.97Å | 0.95Å | |
| O3A | PA | sing | 1.61Å | 1.62Å | |
| PA | O1A | doub | 1.48Å | 1.49Å | |
| PA | O2A | sing | 1.61Å | 1.52Å | |
| PA | O7 | sing | 1.61Å | 1.59Å | |
| O2A | H2A | sing | 0.97Å | 0.95Å | |
| O7 | C7 | sing | 1.43Å | 1.43Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C5 | C4 | doub | 1.34Å | 1.41Å | Aromatic |
| S1 | C2 | sing | 1.71Å | 1.76Å | Aromatic |
| C4 | CM4 | sing | 1.51Å | 1.52Å | |
| C4 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
| CM4 | HM41 | sing | 1.09Å | 1.10Å | |
| CM4 | HM42 | sing | 1.09Å | 1.10Å | |
| CM4 | HM43 | sing | 1.09Å | 1.10Å | |
| N3 | C2 | doub | 1.29Å | 1.39Å | Aromatic |
| N3 | C7' | sing | 1.47Å | 1.50Å | |
| C2 | CLA | sing | 1.51Å | 1.53Å | |
| CLA | OL1 | sing | 1.43Å | 1.42Å | |
| CLA | CLB | sing | 1.53Å | 1.54Å | |
| CLA | CLC | sing | 1.51Å | 1.58Å | |
| OL1 | HL1 | sing | 0.97Å | 0.95Å | |
| CLB | HLB1 | sing | 1.09Å | 1.10Å | |
| CLB | HLB2 | sing | 1.09Å | 1.10Å | |
| CLB | HLB3 | sing | 1.09Å | 1.10Å | |
| CLC | OL2 | sing | 1.34Å | 1.28Å | |
| CLC | OL3 | doub | 1.21Å | 1.29Å | |
| OL2 | HL2 | sing | 0.97Å | 0.95Å | |
| C7' | C5' | sing | 1.51Å | 1.56Å | |
| C7' | H7'1 | sing | 1.09Å | 1.10Å | |
| C7' | H7'2 | sing | 1.09Å | 1.10Å | |
| C5' | C6' | sing | 1.38Å | 1.42Å | Aromatic |
| C5' | C4' | doub | 1.40Å | 1.42Å | Aromatic |
| C6' | N1' | doub | 1.33Å | 1.35Å | Aromatic |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| N1' | C2' | sing | 1.32Å | 1.35Å | Aromatic |
| C2' | CM2 | sing | 1.51Å | 1.51Å | |
| C2' | N3' | doub | 1.32Å | 1.34Å | Aromatic |
| CM2 | HM21 | sing | 1.09Å | 1.10Å | |
| CM2 | HM22 | sing | 1.09Å | 1.10Å | |
| CM2 | HM23 | sing | 1.09Å | 1.10Å | |
| N3' | C4' | sing | 1.33Å | 1.37Å | Aromatic |
| C4' | N4' | sing | 1.39Å | 1.37Å | |
| N4' | H4'1 | sing | 0.97Å | 1.00Å | |
| N4' | H4'2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1B | PB | O2B | 114.6° | 109.5° |
| O1B | PB | O3B | 114.3° | 109.5° |
| O1B | PB | O3A | 105.4° | 109.5° |
| O2B | PB | O3B | 115.5° | 109.4° |
| O2B | PB | O3A | 98.6° | 109.5° |
| PB | O2B | H2B | 109.5° | 114.0° |
| O3B | PB | O3A | 106.1° | 109.4° |
| PB | O3B | H3B | 109.5° | 114.0° |
| PB | O3A | PA | 130.0° | 134.0° |
| O3A | PA | O1A | 111.1° | 109.5° |
| O3A | PA | O2A | 107.4° | 109.4° |
| O3A | PA | O7 | 102.5° | 109.5° |
| O1A | PA | O2A | 116.4° | 109.4° |
| O1A | PA | O7 | 110.3° | 109.5° |
| O2A | PA | O7 | 108.1° | 109.5° |
| PA | O2A | H2A | 109.5° | 114.0° |
| PA | O7 | C7 | 118.6° | 123.0° |
| O7 | C7 | C6 | 103.3° | 109.4° |
| O7 | C7 | H71 | 112.9° | 109.5° |
| O7 | C7 | H72 | 111.6° | 109.5° |
| C6 | C7 | H71 | 112.9° | 109.5° |
| C6 | C7 | H72 | 111.6° | 109.4° |
| C7 | C6 | C5 | 119.1° | 109.5° |
| C7 | C6 | H61 | 104.2° | 109.5° |
| C7 | C6 | H62 | 106.4° | 109.5° |
| H71 | C7 | H72 | 104.8° | 109.5° |
| C5 | C6 | H61 | 104.1° | 109.5° |
| C5 | C6 | H62 | 106.4° | 109.5° |
| C6 | C5 | S1 | 117.7° | 126.0° |
| C6 | C5 | C4 | 132.0° | 126.0° |
| H61 | C6 | H62 | 117.3° | 109.4° |
| S1 | C5 | C4 | 110.2° | 107.9° |
| C5 | S1 | C2 | 90.6° | 90.3° |
| C5 | C4 | CM4 | 120.2° | 122.8° |
| C5 | C4 | N3 | 115.2° | 114.5° |
| S1 | C2 | N3 | 112.5° | 110.2° |
| S1 | C2 | CLA | 123.4° | 124.9° |
| CM4 | C4 | N3 | 124.5° | 122.8° |
| C4 | CM4 | HM41 | 109.5° | 109.4° |
| C4 | CM4 | HM42 | 109.5° | 109.5° |
| C4 | CM4 | HM43 | 109.5° | 109.4° |
| C4 | N3 | C2 | 111.4° | 117.2° |
| C4 | N3 | C7' | 120.8° | 121.4° |
| HM41 | CM4 | HM42 | 109.5° | 109.5° |
| HM41 | CM4 | HM43 | 109.5° | 109.5° |
| HM42 | CM4 | HM43 | 109.4° | 109.5° |
| C2 | N3 | C7' | 127.7° | 121.4° |
| N3 | C2 | CLA | 123.6° | 124.9° |
| N3 | C7' | C5' | 108.5° | 109.5° |
| N3 | C7' | H7'1 | 110.0° | 109.5° |
| N3 | C7' | H7'2 | 109.8° | 109.5° |
| C2 | CLA | OL1 | 114.2° | 109.5° |
| C2 | CLA | CLB | 114.6° | 109.5° |
| C2 | CLA | CLC | 106.1° | 109.5° |
| OL1 | CLA | CLB | 108.1° | 109.4° |
| OL1 | CLA | CLC | 105.8° | 109.5° |
| CLA | OL1 | HL1 | 109.5° | 114.0° |
| CLB | CLA | CLC | 107.5° | 109.5° |
| CLA | CLB | HLB1 | 109.4° | 109.5° |
| CLA | CLB | HLB2 | 109.4° | 109.4° |
| CLA | CLB | HLB3 | 109.5° | 109.5° |
| CLA | CLC | OL2 | 121.9° | 120.0° |
| CLA | CLC | OL3 | 122.6° | 120.0° |
| HLB1 | CLB | HLB2 | 109.5° | 109.5° |
| HLB1 | CLB | HLB3 | 109.5° | 109.5° |
| HLB2 | CLB | HLB3 | 109.5° | 109.4° |
| OL2 | CLC | OL3 | 115.4° | 120.0° |
| CLC | OL2 | HL2 | 109.5° | 117.0° |
| C5' | C7' | H7'1 | 110.0° | 109.5° |
| C5' | C7' | H7'2 | 109.8° | 109.4° |
| C7' | C5' | C6' | 119.4° | 120.8° |
| C7' | C5' | C4' | 125.2° | 120.8° |
| H7'1 | C7' | H7'2 | 108.7° | 109.5° |
| C6' | C5' | C4' | 115.4° | 118.4° |
| C5' | C6' | N1' | 122.2° | 119.2° |
| C5' | C6' | H6' | 118.9° | 120.5° |
| C5' | C4' | N3' | 120.0° | 118.9° |
| C5' | C4' | N4' | 124.6° | 120.6° |
| N1' | C6' | H6' | 118.9° | 120.4° |
| C6' | N1' | C2' | 120.1° | 121.0° |
| N1' | C2' | CM2 | 121.6° | 119.1° |
| N1' | C2' | N3' | 120.3° | 121.9° |
| CM2 | C2' | N3' | 118.0° | 119.1° |
| C2' | CM2 | HM21 | 109.4° | 109.5° |
| C2' | CM2 | HM22 | 109.5° | 109.4° |
| C2' | CM2 | HM23 | 109.5° | 109.4° |
| C2' | N3' | C4' | 121.9° | 120.6° |
| HM21 | CM2 | HM22 | 109.5° | 109.5° |
| HM21 | CM2 | HM23 | 109.4° | 109.5° |
| HM22 | CM2 | HM23 | 109.5° | 109.4° |
| N3' | C4' | N4' | 115.4° | 120.5° |
| C4' | N4' | H4'1 | 109.5° | 120.0° |
| C4' | N4' | H4'2 | 109.5° | 120.0° |
| H4'1 | N4' | H4'2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1B | PB | O2B | O3B | 136.0° | 120.0° |
| O1B | PB | O2B | O3A | 111.4° | 120.1° |
| O1B | PB | O3B | O3A | 115.8° | 120.0° |
| O1B | PB | O2B | H2B | 131.3° | 59.9° |
| O1B | PB | O3B | H3B | 38.2° | 180.0° |
| O1B | PB | O3A | PA | 109.6° | 40.0° |
| O2B | PB | O3B | O3A | 108.1° | 120.0° |
| O2B | PB | O3B | H3B | 174.3° | 60.0° |
| O2B | PB | O3A | PA | 131.9° | 160.0° |
| O3B | PB | O2B | H2B | 4.7° | 60.1° |
| O3B | PB | O3A | PA | 12.0° | 80.1° |
| O3A | PB | O2B | H2B | 117.3° | 180.0° |
| O3A | PB | O3B | H3B | 77.6° | 60.0° |
| PB | O3A | PA | O1A | 39.0° | 44.9° |
| PB | O3A | PA | O2A | 167.5° | 75.0° |
| PB | O3A | PA | O7 | 78.8° | 165.0° |
| O3A | PA | O1A | O2A | 123.4° | 120.0° |
| O3A | PA | O1A | O7 | 113.0° | 120.1° |
| O3A | PA | O2A | O7 | 109.9° | 120.0° |
| O3A | PA | O2A | H2A | 0.1° | 60.0° |
| O3A | PA | O7 | C7 | 73.5° | 175.0° |
| O1A | PA | O2A | O7 | 124.8° | 120.0° |
| O1A | PA | O2A | H2A | 125.4° | 180.0° |
| O1A | PA | O7 | C7 | 168.1° | 54.9° |
| O2A | PA | O7 | C7 | 39.8° | 65.0° |
| O7 | PA | O2A | H2A | 109.9° | 60.0° |
| PA | O7 | C7 | C6 | 168.6° | 180.0° |
| PA | O7 | C7 | H71 | 69.2° | 60.1° |
| PA | O7 | C7 | H72 | 48.6° | 60.0° |
| O7 | C7 | C6 | H71 | 122.3° | 120.0° |
| O7 | C7 | C6 | H72 | 120.0° | 120.0° |
| O7 | C7 | H71 | H72 | 121.7° | 120.0° |
| O7 | C7 | C6 | C5 | 168.0° | 180.0° |
| O7 | C7 | C6 | H61 | 76.6° | 60.0° |
| O7 | C7 | C6 | H62 | 48.0° | 60.0° |
| C6 | C7 | H71 | H72 | 121.6° | 120.0° |
| C7 | C6 | C5 | H61 | 115.4° | 120.0° |
| C7 | C6 | C5 | H62 | 120.0° | 120.0° |
| C7 | C6 | H61 | H62 | 117.3° | 120.0° |
| C7 | C6 | C5 | S1 | 72.2° | 90.0° |
| C7 | C6 | C5 | C4 | 110.8° | 89.7° |
| H71 | C7 | C6 | C5 | 45.8° | 60.0° |
| H71 | C7 | C6 | H61 | 161.2° | 180.0° |
| H71 | C7 | C6 | H62 | 74.2° | 60.0° |
| H72 | C7 | C6 | C5 | 71.9° | 60.0° |
| H72 | C7 | C6 | H61 | 43.4° | 60.0° |
| H72 | C7 | C6 | H62 | 168.1° | 179.9° |
| C5 | C6 | H61 | H62 | 117.3° | 120.0° |
| C6 | C5 | S1 | C4 | 177.6° | 179.7° |
| C6 | C5 | S1 | C2 | 178.0° | 179.9° |
| C6 | C5 | C4 | CM4 | 3.5° | 0.0° |
| C6 | C5 | C4 | N3 | 177.9° | 179.9° |
| H61 | C6 | C5 | S1 | 43.2° | 150.0° |
| H61 | C6 | C5 | C4 | 133.8° | 30.4° |
| H62 | C6 | C5 | S1 | 167.8° | 30.1° |
| H62 | C6 | C5 | C4 | 9.2° | 150.3° |
| S1 | C5 | C4 | CM4 | 179.3° | 179.7° |
| S1 | C5 | C4 | N3 | 0.7° | 0.2° |
| C5 | S1 | C2 | N3 | 0.1° | 0.2° |
| C5 | S1 | C2 | CLA | 172.3° | 180.0° |
| C4 | C5 | S1 | C2 | 0.3° | 0.2° |
| C5 | C4 | CM4 | N3 | 178.5° | 179.9° |
| C5 | C4 | CM4 | HM41 | 145.9° | 90.0° |
| C5 | C4 | CM4 | HM42 | 25.9° | 150.0° |
| C5 | C4 | CM4 | HM43 | 94.0° | 30.0° |
| C5 | C4 | N3 | C2 | 0.8° | 0.1° |
| C5 | C4 | N3 | C7' | 177.3° | 180.0° |
| S1 | C2 | N3 | C4 | 0.5° | 0.1° |
| S1 | C2 | N3 | CLA | 172.4° | 179.9° |
| S1 | C2 | N3 | C7' | 177.5° | 179.8° |
| S1 | C2 | CLA | OL1 | 144.1° | 128.5° |
| S1 | C2 | CLA | CLB | 18.7° | 8.6° |
| S1 | C2 | CLA | CLC | 99.8° | 111.5° |
| C4 | CM4 | HM41 | HM42 | 120.0° | 120.0° |
| C4 | CM4 | HM41 | HM43 | 120.0° | 119.9° |
| C4 | CM4 | HM42 | HM43 | 120.0° | 120.0° |
| CM4 | C4 | N3 | C2 | 179.3° | 179.9° |
| CM4 | C4 | N3 | C7' | 1.2° | 0.0° |
| N3 | C4 | CM4 | HM41 | 35.6° | 90.1° |
| N3 | C4 | CM4 | HM42 | 155.6° | 29.9° |
| N3 | C4 | CM4 | HM43 | 84.5° | 149.9° |
| C4 | N3 | C2 | C7' | 177.9° | 179.9° |
| C4 | N3 | C2 | CLA | 171.9° | 180.0° |
| C4 | N3 | C7' | C5' | 73.5° | 96.5° |
| C4 | N3 | C7' | H7'1 | 166.2° | 143.5° |
| C4 | N3 | C7' | H7'2 | 46.5° | 23.4° |
| HM41 | CM4 | HM42 | HM43 | 120.0° | 120.1° |
| N3 | C2 | CLA | OL1 | 44.4° | 51.3° |
| N3 | C2 | CLA | CLB | 169.8° | 171.3° |
| N3 | C2 | CLA | CLC | 71.8° | 68.7° |
| C2 | N3 | C7' | C5' | 104.3° | 83.6° |
| C2 | N3 | C7' | H7'1 | 16.1° | 36.4° |
| C2 | N3 | C7' | H7'2 | 135.7° | 156.5° |
| C7' | N3 | C2 | CLA | 10.2° | 0.1° |
| N3 | C7' | C5' | H7'1 | 120.4° | 120.0° |
| N3 | C7' | C5' | H7'2 | 120.0° | 120.0° |
| N3 | C7' | H7'1 | H7'2 | 120.3° | 120.0° |
| N3 | C7' | C5' | C6' | 116.7° | 27.5° |
| N3 | C7' | C5' | C4' | 62.4° | 152.3° |
| C2 | CLA | OL1 | CLB | 128.8° | 120.0° |
| C2 | CLA | OL1 | CLC | 116.3° | 120.0° |
| C2 | CLA | CLB | CLC | 117.7° | 120.0° |
| C2 | CLA | OL1 | HL1 | 102.2° | 86.2° |
| C2 | CLA | CLB | HLB1 | 141.9° | 60.0° |
| C2 | CLA | CLB | HLB2 | 21.9° | 180.0° |
| C2 | CLA | CLB | HLB3 | 98.1° | 60.1° |
| C2 | CLA | CLC | OL2 | 109.0° | 150.8° |
| C2 | CLA | CLC | OL3 | 71.4° | 29.3° |
| OL1 | CLA | CLB | CLC | 113.8° | 120.0° |
| OL1 | CLA | CLB | HLB1 | 13.4° | 60.0° |
| OL1 | CLA | CLB | HLB2 | 106.6° | 60.0° |
| OL1 | CLA | CLB | HLB3 | 133.3° | 179.9° |
| OL1 | CLA | CLC | OL2 | 129.3° | 30.8° |
| OL1 | CLA | CLC | OL3 | 50.3° | 149.3° |
| CLB | CLA | OL1 | HL1 | 26.6° | 153.8° |
| CLA | CLB | HLB1 | HLB2 | 120.0° | 120.0° |
| CLA | CLB | HLB1 | HLB3 | 120.0° | 120.0° |
| CLA | CLB | HLB2 | HLB3 | 120.0° | 120.0° |
| CLB | CLA | CLC | OL2 | 14.0° | 89.2° |
| CLB | CLA | CLC | OL3 | 165.6° | 90.7° |
| CLC | CLA | OL1 | HL1 | 141.5° | 33.8° |
| CLC | CLA | CLB | HLB1 | 100.4° | 180.0° |
| CLC | CLA | CLB | HLB2 | 139.6° | 60.0° |
| CLC | CLA | CLB | HLB3 | 19.6° | 60.0° |
| CLA | CLC | OL2 | OL3 | 179.6° | 179.9° |
| CLA | CLC | OL2 | HL2 | 179.6° | 179.5° |
| HLB1 | CLB | HLB2 | HLB3 | 120.0° | 120.0° |
| OL3 | CLC | OL2 | HL2 | 0.0° | 0.5° |
| C5' | C7' | H7'1 | H7'2 | 120.3° | 120.0° |
| C7' | C5' | C6' | C4' | 179.2° | 179.7° |
| C7' | C5' | C6' | N1' | 179.7° | 180.0° |
| C7' | C5' | C6' | H6' | 0.3° | 0.0° |
| C7' | C5' | C4' | N3' | 179.4° | 179.8° |
| C7' | C5' | C4' | N4' | 1.5° | 0.0° |
| H7'1 | C7' | C5' | C6' | 123.0° | 147.4° |
| H7'1 | C7' | C5' | C4' | 57.9° | 32.3° |
| H7'2 | C7' | C5' | C6' | 3.3° | 92.5° |
| H7'2 | C7' | C5' | C4' | 177.6° | 87.7° |
| C5' | C6' | N1' | H6' | 180.0° | 180.0° |
| C5' | C6' | N1' | C2' | 0.7° | 0.0° |
| C6' | C5' | C4' | N3' | 0.2° | 0.5° |
| C6' | C5' | C4' | N4' | 179.4° | 179.7° |
| C4' | C5' | C6' | N1' | 0.5° | 0.3° |
| C4' | C5' | C6' | H6' | 179.5° | 179.8° |
| C5' | C4' | N3' | C2' | 0.1° | 0.5° |
| C5' | C4' | N3' | N4' | 179.2° | 179.7° |
| C5' | C4' | N4' | H4'1 | 119.2° | 13.1° |
| C5' | C4' | N4' | H4'2 | 0.8° | 166.9° |
| C6' | N1' | C2' | CM2 | 179.2° | 180.0° |
| C6' | N1' | C2' | N3' | 0.6° | 0.0° |
| H6' | C6' | N1' | C2' | 179.3° | 180.0° |
| N1' | C2' | CM2 | N3' | 179.8° | 179.9° |
| N1' | C2' | CM2 | HM21 | 69.8° | 90.0° |
| N1' | C2' | CM2 | HM22 | 50.2° | 150.0° |
| N1' | C2' | CM2 | HM23 | 170.2° | 30.1° |
| N1' | C2' | N3' | C4' | 0.3° | 0.2° |
| C2' | CM2 | HM21 | HM22 | 120.0° | 120.0° |
| C2' | CM2 | HM21 | HM23 | 120.0° | 120.0° |
| C2' | CM2 | HM22 | HM23 | 120.0° | 119.9° |
| CM2 | C2' | N3' | C4' | 179.5° | 179.7° |
| N3' | C2' | CM2 | HM21 | 110.4° | 89.9° |
| N3' | C2' | CM2 | HM22 | 129.6° | 30.1° |
| N3' | C2' | CM2 | HM23 | 9.6° | 150.0° |
| C2' | N3' | C4' | N4' | 179.4° | 179.8° |
| HM21 | CM2 | HM22 | HM23 | 120.0° | 120.0° |
| N3' | C4' | N4' | H4'1 | 61.6° | 166.6° |
| N3' | C4' | N4' | H4'2 | 178.4° | 13.4° |
| C4' | N4' | H4'1 | H4'2 | 120.0° | 180.0° |
