TD4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | O01 | sing | 1.42Å | 1.40Å | |
| O01 | HO01 | sing | 0.97Å | 0.95Å | |
| C03 | N02 | sing | 1.46Å | 1.44Å | |
| N02 | C12 | sing | 1.35Å | 1.44Å | |
| C03 | C04 | sing | 1.53Å | 1.52Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C03 | H03A | sing | 1.09Å | 1.10Å | |
| C05 | C04 | sing | 1.53Å | 1.51Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| C04 | H04A | sing | 1.09Å | 1.10Å | |
| C06 | C05 | sing | 1.53Å | 1.52Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C05 | H05A | sing | 1.09Å | 1.10Å | |
| O07 | C06 | sing | 1.43Å | 1.39Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H06A | sing | 1.09Å | 1.10Å | |
| O07 | P08 | sing | 1.61Å | 1.64Å | |
| O09 | P08 | doub | 1.48Å | 1.63Å | |
| O11 | P08 | sing | 1.61Å | 1.46Å | |
| P08 | O10 | sing | 1.61Å | 1.64Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| C14 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | O13 | doub | 1.21Å | 1.20Å | |
| C14 | O15 | sing | 1.43Å | 1.39Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| P16 | O15 | sing | 1.61Å | 1.65Å | |
| O19 | P16 | doub | 1.48Å | 1.46Å | |
| P16 | O18 | sing | 1.61Å | 1.64Å | |
| P16 | O17 | sing | 1.61Å | 1.64Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | O01 | HO01 | 109.5° | 114.0° |
| O01 | N02 | C03 | 117.1° | 120.0° |
| O01 | N02 | C12 | 120.0° | 120.0° |
| C03 | N02 | C12 | 118.3° | 120.0° |
| N02 | C03 | C04 | 112.9° | 109.4° |
| N02 | C03 | H03 | 108.4° | 109.5° |
| N02 | C03 | H03A | 108.3° | 109.5° |
| N02 | C12 | C14 | 117.8° | 120.0° |
| N02 | C12 | O13 | 119.9° | 120.0° |
| C04 | C03 | H03 | 108.3° | 109.4° |
| C04 | C03 | H03A | 108.4° | 109.5° |
| C03 | C04 | C05 | 116.0° | 109.5° |
| C03 | C04 | H04 | 107.4° | 109.4° |
| C03 | C04 | H04A | 107.3° | 109.5° |
| H03 | C03 | H03A | 110.6° | 109.5° |
| C05 | C04 | H04 | 107.3° | 109.5° |
| C05 | C04 | H04A | 107.4° | 109.5° |
| C04 | C05 | C06 | 115.6° | 109.5° |
| C04 | C05 | H05 | 107.5° | 109.5° |
| C04 | C05 | H05A | 107.4° | 109.5° |
| H04 | C04 | H04A | 111.5° | 109.5° |
| C06 | C05 | H05 | 107.5° | 109.5° |
| C06 | C05 | H05A | 107.5° | 109.4° |
| C05 | C06 | O07 | 115.1° | 109.5° |
| C05 | C06 | H06 | 107.6° | 109.5° |
| C05 | C06 | H06A | 107.6° | 109.4° |
| H05 | C05 | H05A | 111.4° | 109.4° |
| O07 | C06 | H06 | 107.6° | 109.5° |
| O07 | C06 | H06A | 107.6° | 109.5° |
| C06 | O07 | P08 | 118.5° | 123.0° |
| H06 | C06 | H06A | 111.3° | 109.4° |
| O07 | P08 | O09 | 108.1° | 109.5° |
| O07 | P08 | O11 | 109.2° | 109.5° |
| O07 | P08 | O10 | 109.0° | 109.5° |
| O09 | P08 | O11 | 111.2° | 109.5° |
| O09 | P08 | O10 | 110.1° | 109.4° |
| O11 | P08 | O10 | 109.2° | 109.5° |
| P08 | O11 | HO11 | 109.5° | 114.0° |
| P08 | O10 | HO10 | 109.5° | 114.0° |
| C14 | C12 | O13 | 121.2° | 120.0° |
| C12 | C14 | O15 | 115.4° | 109.5° |
| C12 | C14 | H14 | 107.5° | 109.5° |
| C12 | C14 | H14A | 107.5° | 109.4° |
| O15 | C14 | H14 | 107.5° | 109.5° |
| O15 | C14 | H14A | 107.6° | 109.5° |
| C14 | O15 | P16 | 121.5° | 123.0° |
| H14 | C14 | H14A | 111.4° | 109.5° |
| O15 | P16 | O19 | 109.7° | 109.5° |
| O15 | P16 | O18 | 110.7° | 109.5° |
| O15 | P16 | O17 | 106.0° | 109.5° |
| O19 | P16 | O18 | 111.0° | 109.4° |
| O19 | P16 | O17 | 108.2° | 109.5° |
| O18 | P16 | O17 | 111.2° | 109.5° |
| P16 | O18 | HO18 | 109.5° | 114.0° |
| P16 | O17 | HO17 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | N02 | C03 | C12 | 156.3° | 179.9° |
| O01 | N02 | C03 | C04 | 76.7° | 105.0° |
| O01 | N02 | C03 | H03 | 163.3° | 14.9° |
| O01 | N02 | C03 | H03A | 43.3° | 135.0° |
| O01 | N02 | C12 | C14 | 173.8° | 0.0° |
| O01 | N02 | C12 | O13 | 18.0° | 180.0° |
| HO01 | O01 | N02 | C03 | 163.9° | 0.0° |
| HO01 | O01 | N02 | C12 | 8.0° | 180.0° |
| N02 | C03 | C04 | H03 | 120.0° | 120.0° |
| N02 | C03 | C04 | H03A | 120.0° | 120.0° |
| N02 | C03 | H03 | H03A | 118.6° | 120.1° |
| N02 | C03 | C04 | C05 | 115.8° | 180.0° |
| N02 | C03 | C04 | H04 | 4.2° | 60.0° |
| N02 | C03 | C04 | H04A | 124.2° | 60.0° |
| C03 | N02 | C12 | C14 | 18.2° | 179.9° |
| C03 | N02 | C12 | O13 | 173.5° | 0.1° |
| C12 | N02 | C03 | C04 | 79.6° | 75.1° |
| C12 | N02 | C03 | H03 | 40.4° | 165.0° |
| C12 | N02 | C03 | H03A | 160.5° | 44.9° |
| N02 | C12 | C14 | O13 | 168.1° | 180.0° |
| N02 | C12 | C14 | O15 | 170.4° | 180.0° |
| N02 | C12 | C14 | H14 | 69.6° | 60.0° |
| N02 | C12 | C14 | H14A | 50.4° | 60.0° |
| C04 | C03 | H03 | H03A | 118.6° | 120.0° |
| C03 | C04 | C05 | H04 | 120.0° | 120.0° |
| C03 | C04 | C05 | H04A | 120.0° | 120.0° |
| C03 | C04 | H04 | H04A | 117.3° | 120.0° |
| C03 | C04 | C05 | C06 | 164.5° | 179.9° |
| C03 | C04 | C05 | H05 | 44.5° | 60.0° |
| C03 | C04 | C05 | H05A | 75.5° | 60.0° |
| H03 | C03 | C04 | C05 | 124.2° | 60.0° |
| H03 | C03 | C04 | H04 | 115.8° | 180.0° |
| H03 | C03 | C04 | H04A | 4.2° | 60.0° |
| H03A | C03 | C04 | C05 | 4.2° | 60.0° |
| H03A | C03 | C04 | H04 | 124.2° | 60.0° |
| H03A | C03 | C04 | H04A | 115.9° | 180.0° |
| C05 | C04 | H04 | H04A | 117.3° | 120.0° |
| C04 | C05 | C06 | H05 | 120.0° | 120.0° |
| C04 | C05 | C06 | H05A | 120.0° | 120.0° |
| C04 | C05 | H05 | H05A | 117.4° | 120.0° |
| C04 | C05 | C06 | O07 | 120.3° | 180.0° |
| C04 | C05 | C06 | H06 | 119.7° | 59.9° |
| C04 | C05 | C06 | H06A | 0.3° | 60.0° |
| H04 | C04 | C05 | C06 | 75.5° | 60.0° |
| H04 | C04 | C05 | H05 | 164.5° | 179.9° |
| H04 | C04 | C05 | H05A | 44.5° | 60.0° |
| H04A | C04 | C05 | C06 | 44.5° | 60.1° |
| H04A | C04 | C05 | H05 | 75.5° | 60.0° |
| H04A | C04 | C05 | H05A | 164.5° | 180.0° |
| C06 | C05 | H05 | H05A | 117.5° | 120.0° |
| C05 | C06 | O07 | H06 | 120.0° | 120.1° |
| C05 | C06 | O07 | H06A | 120.0° | 120.0° |
| C05 | C06 | H06 | H06A | 117.7° | 120.0° |
| C05 | C06 | O07 | P08 | 138.0° | 180.0° |
| H05 | C05 | C06 | O07 | 0.3° | 60.0° |
| H05 | C05 | C06 | H06 | 120.3° | 180.0° |
| H05 | C05 | C06 | H06A | 119.7° | 60.0° |
| H05A | C05 | C06 | O07 | 119.8° | 60.0° |
| H05A | C05 | C06 | H06 | 0.2° | 60.0° |
| H05A | C05 | C06 | H06A | 120.3° | 180.0° |
| O07 | C06 | H06 | H06A | 117.7° | 120.0° |
| C06 | O07 | P08 | O09 | 151.1° | 55.1° |
| C06 | O07 | P08 | O11 | 87.9° | 65.0° |
| C06 | O07 | P08 | O10 | 31.4° | 175.0° |
| H06 | C06 | O07 | P08 | 18.0° | 60.0° |
| H06A | C06 | O07 | P08 | 102.1° | 60.0° |
| O07 | P08 | O09 | O11 | 119.8° | 120.0° |
| O07 | P08 | O09 | O10 | 119.0° | 120.0° |
| O07 | P08 | O11 | O10 | 119.1° | 120.0° |
| O07 | P08 | O10 | HO10 | 118.4° | 180.0° |
| O07 | P08 | O11 | HO11 | 119.1° | 60.0° |
| O09 | P08 | O11 | O10 | 121.7° | 120.0° |
| O09 | P08 | O10 | HO10 | 0.0° | 60.0° |
| O09 | P08 | O11 | HO11 | 0.0° | 180.0° |
| O11 | P08 | O10 | HO10 | 122.4° | 60.0° |
| O10 | P08 | O11 | HO11 | 121.7° | 60.0° |
| C12 | C14 | O15 | H14 | 120.0° | 120.0° |
| C12 | C14 | O15 | H14A | 120.0° | 119.9° |
| C12 | C14 | H14 | H14A | 117.5° | 119.9° |
| C12 | C14 | O15 | P16 | 160.8° | 180.0° |
| O13 | C12 | C14 | O15 | 21.4° | 0.0° |
| O13 | C12 | C14 | H14 | 98.5° | 120.0° |
| O13 | C12 | C14 | H14A | 141.5° | 120.0° |
| O15 | C14 | H14 | H14A | 117.6° | 120.0° |
| C14 | O15 | P16 | O19 | 46.8° | 55.0° |
| C14 | O15 | P16 | O18 | 75.9° | 65.0° |
| C14 | O15 | P16 | O17 | 163.4° | 175.0° |
| H14 | C14 | O15 | P16 | 79.2° | 60.0° |
| H14A | C14 | O15 | P16 | 40.8° | 60.1° |
| O15 | P16 | O19 | O18 | 122.6° | 120.0° |
| O15 | P16 | O19 | O17 | 115.2° | 120.0° |
| O15 | P16 | O18 | O17 | 117.6° | 120.0° |
| O15 | P16 | O17 | HO17 | 117.6° | 180.0° |
| O15 | P16 | O18 | HO18 | 122.0° | 60.0° |
| O19 | P16 | O18 | O17 | 120.4° | 120.0° |
| O19 | P16 | O17 | HO17 | 0.0° | 60.0° |
| O19 | P16 | O18 | HO18 | 0.0° | 180.0° |
| O18 | P16 | O17 | HO17 | 122.0° | 60.0° |
| O17 | P16 | O18 | HO18 | 120.4° | 60.0° |
