LJS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OG1 | PG | doub | 1.48Å | 1.51Å | |
| OG3 | PG | sing | 1.61Å | 1.51Å | |
| PG | CEI | sing | 1.82Å | 1.82Å | |
| PG | OG2 | sing | 1.61Å | 1.52Å | |
| CEI | CGI | sing | 1.51Å | 1.52Å | |
| CGI | CBI | doub | 1.33Å | 1.34Å | |
| O3B | CBC | doub | 1.22Å | 1.24Å | |
| CBI | CAI | sing | 1.47Å | 1.49Å | |
| CBC | CAI | sing | 1.41Å | 1.47Å | |
| CBC | O2B | sing | 1.35Å | 1.25Å | |
| CAI | N4A | doub | 1.34Å | 1.28Å | |
| OP1 | P | doub | 1.48Å | 1.53Å | |
| N4A | C4A | sing | 1.32Å | 1.27Å | |
| OP3 | P | sing | 1.61Å | 1.50Å | |
| P | OP2 | sing | 1.61Å | 1.51Å | |
| P | OP4 | sing | 1.61Å | 1.63Å | |
| C4A | C4 | doub | 1.41Å | 1.49Å | |
| OP4 | C5A | sing | 1.43Å | 1.45Å | |
| C5A | C5 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.41Å | 1.48Å | |
| C4 | C3 | sing | 1.42Å | 1.49Å | |
| O3 | C3 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | doub | 1.35Å | 1.40Å | |
| C3 | C2 | doub | 1.36Å | 1.49Å | |
| C6 | N1 | sing | 1.35Å | 1.35Å | |
| C2 | N1 | sing | 1.36Å | 1.33Å | |
| C2 | C2A | sing | 1.51Å | 1.50Å | |
| C2A | H1 | sing | 1.09Å | 1.10Å | |
| C2A | H2 | sing | 1.09Å | 1.10Å | |
| C2A | H3 | sing | 1.09Å | 1.10Å | |
| O3 | H4 | sing | 0.97Å | 0.95Å | |
| C4A | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5A | H7 | sing | 1.09Å | 1.10Å | |
| C5A | H8 | sing | 1.09Å | 1.10Å | |
| OP2 | H9 | sing | 0.97Å | 0.95Å | |
| OP3 | H10 | sing | 0.97Å | 0.95Å | |
| O2B | H12 | sing | 0.97Å | 0.95Å | |
| CBI | H13 | sing | 1.08Å | 1.08Å | |
| CGI | H14 | sing | 1.08Å | 1.08Å | |
| CEI | H15 | sing | 1.09Å | 1.10Å | |
| CEI | H16 | sing | 1.09Å | 1.10Å | |
| OG2 | H17 | sing | 0.97Å | 0.95Å | |
| OG3 | H18 | sing | 0.97Å | 0.95Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OG1 | PG | OG3 | 113.9° | 109.5° |
| OG1 | PG | CEI | 108.6° | 109.5° |
| OG1 | PG | OG2 | 111.9° | 109.5° |
| OG3 | PG | CEI | 104.5° | 109.5° |
| OG3 | PG | OG2 | 114.1° | 109.4° |
| PG | OG3 | H18 | 109.5° | 114.0° |
| CEI | PG | OG2 | 102.7° | 109.5° |
| PG | CEI | CGI | 107.8° | 109.5° |
| PG | CEI | H15 | 109.9° | 109.5° |
| PG | CEI | H16 | 109.9° | 109.5° |
| PG | OG2 | H17 | 109.5° | 114.0° |
| CEI | CGI | CBI | 128.7° | 120.0° |
| CEI | CGI | H14 | 115.6° | 120.0° |
| CGI | CEI | H15 | 109.9° | 109.5° |
| CGI | CEI | H16 | 109.9° | 109.5° |
| CGI | CBI | CAI | 130.2° | 120.0° |
| CGI | CBI | H13 | 114.9° | 119.9° |
| CBI | CGI | H14 | 115.7° | 120.0° |
| O3B | CBC | CAI | 122.4° | 120.1° |
| O3B | CBC | O2B | 119.2° | 120.0° |
| CBI | CAI | CBC | 125.2° | 120.0° |
| CBI | CAI | N4A | 119.3° | 120.0° |
| CAI | CBI | H13 | 114.9° | 120.0° |
| CAI | CBC | O2B | 118.4° | 120.0° |
| CBC | CAI | N4A | 115.3° | 120.0° |
| CBC | O2B | H12 | 109.5° | 114.0° |
| CAI | N4A | C4A | 126.4° | 120.0° |
| OP1 | P | OP3 | 113.1° | 109.4° |
| OP1 | P | OP2 | 114.7° | 109.5° |
| OP1 | P | OP4 | 103.5° | 109.5° |
| N4A | C4A | C4 | 120.8° | 120.0° |
| N4A | C4A | H5 | 119.6° | 120.0° |
| OP3 | P | OP2 | 115.7° | 109.5° |
| OP3 | P | OP4 | 105.0° | 109.5° |
| P | OP3 | H10 | 109.5° | 114.0° |
| OP2 | P | OP4 | 103.1° | 109.5° |
| P | OP2 | H9 | 109.5° | 113.9° |
| P | OP4 | C5A | 121.6° | 123.0° |
| C4A | C4 | C5 | 121.6° | 120.7° |
| C4A | C4 | C3 | 123.1° | 120.7° |
| C4 | C4A | H5 | 119.7° | 120.0° |
| OP4 | C5A | C5 | 110.0° | 109.5° |
| OP4 | C5A | H7 | 109.4° | 109.4° |
| OP4 | C5A | H8 | 109.3° | 109.5° |
| C5A | C5 | C4 | 120.5° | 120.3° |
| C5A | C5 | C6 | 120.2° | 120.3° |
| C5 | C5A | H7 | 109.4° | 109.5° |
| C5 | C5A | H8 | 109.3° | 109.5° |
| C5 | C4 | C3 | 115.4° | 118.7° |
| C4 | C5 | C6 | 119.4° | 119.3° |
| C4 | C3 | O3 | 122.1° | 120.4° |
| C4 | C3 | C2 | 118.8° | 119.2° |
| O3 | C3 | C2 | 119.1° | 120.4° |
| C3 | O3 | H4 | 109.5° | 114.0° |
| C5 | C6 | N1 | 123.6° | 120.8° |
| C5 | C6 | H6 | 118.2° | 119.6° |
| C3 | C2 | N1 | 120.3° | 120.6° |
| C3 | C2 | C2A | 119.4° | 119.7° |
| C6 | N1 | C2 | 122.5° | 121.4° |
| N1 | C6 | H6 | 118.2° | 119.6° |
| C6 | N1 | H19 | 118.8° | 119.3° |
| N1 | C2 | C2A | 120.2° | 119.7° |
| C2 | N1 | H19 | 118.8° | 119.3° |
| C2 | C2A | H1 | 109.5° | 109.4° |
| C2 | C2A | H2 | 109.5° | 109.4° |
| C2 | C2A | H3 | 109.5° | 109.4° |
| H1 | C2A | H2 | 109.4° | 109.5° |
| H1 | C2A | H3 | 109.5° | 109.5° |
| H2 | C2A | H3 | 109.5° | 109.6° |
| H7 | C5A | H8 | 109.5° | 109.5° |
| H15 | CEI | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OG1 | PG | OG3 | CEI | 118.3° | 120.0° |
| OG1 | PG | OG3 | OG2 | 130.2° | 120.0° |
| OG1 | PG | CEI | OG2 | 118.6° | 120.0° |
| OG1 | PG | CEI | CGI | 155.7° | 59.4° |
| OG1 | PG | CEI | H15 | 84.5° | 179.4° |
| OG1 | PG | CEI | H16 | 36.0° | 60.7° |
| OG1 | PG | OG2 | H17 | 0.0° | 174.9° |
| OG1 | PG | OG3 | H18 | 0.0° | 59.9° |
| OG3 | PG | CEI | OG2 | 119.4° | 120.0° |
| OG3 | PG | CEI | CGI | 33.8° | 179.4° |
| OG3 | PG | CEI | H15 | 153.6° | 60.6° |
| OG3 | PG | CEI | H16 | 85.9° | 59.4° |
| OG3 | PG | OG2 | H17 | 131.2° | 55.0° |
| PG | CEI | CGI | H15 | 119.7° | 120.0° |
| PG | CEI | CGI | H16 | 119.7° | 120.0° |
| PG | CEI | CGI | CBI | 109.3° | 126.1° |
| PG | CEI | CGI | H14 | 70.7° | 53.9° |
| PG | CEI | H15 | H16 | 120.8° | 120.0° |
| CEI | PG | OG2 | H17 | 116.3° | 65.1° |
| CEI | PG | OG3 | H18 | 118.3° | 180.0° |
| OG2 | PG | CEI | CGI | 85.6° | 60.6° |
| OG2 | PG | CEI | H15 | 34.1° | 59.4° |
| OG2 | PG | CEI | H16 | 154.7° | 179.4° |
| OG2 | PG | OG3 | H18 | 130.2° | 60.0° |
| CEI | CGI | CBI | H14 | 180.0° | 180.0° |
| CEI | CGI | CBI | CAI | 4.4° | 8.0° |
| CEI | CGI | CBI | H13 | 175.7° | 171.9° |
| CGI | CEI | H15 | H16 | 120.8° | 120.0° |
| CGI | CBI | CAI | H13 | 180.0° | 180.0° |
| CGI | CBI | CAI | CBC | 35.2° | 132.6° |
| CGI | CBI | CAI | N4A | 148.9° | 47.4° |
| CBI | CGI | CEI | H15 | 10.4° | 113.9° |
| CBI | CGI | CEI | H16 | 131.0° | 6.0° |
| O3B | CBC | CAI | CBI | 12.2° | 0.0° |
| O3B | CBC | CAI | O2B | 178.9° | 179.9° |
| O3B | CBC | CAI | N4A | 163.8° | 180.0° |
| O3B | CBC | O2B | H12 | 0.0° | 0.0° |
| CBI | CAI | CBC | N4A | 176.1° | 180.0° |
| CBI | CAI | CBC | O2B | 168.8° | 180.0° |
| CBI | CAI | N4A | C4A | 4.8° | 7.9° |
| CAI | CBI | CGI | H14 | 175.6° | 172.0° |
| CBC | CAI | N4A | C4A | 178.9° | 172.1° |
| CAI | CBC | O2B | H12 | 179.0° | 180.0° |
| CBC | CAI | CBI | H13 | 144.8° | 47.3° |
| O2B | CBC | CAI | N4A | 15.1° | 0.0° |
| CAI | N4A | C4A | C4 | 179.0° | 173.1° |
| CAI | N4A | C4A | H5 | 1.0° | 7.0° |
| N4A | CAI | CBI | H13 | 31.1° | 132.6° |
| OP1 | P | OP3 | OP2 | 135.1° | 120.0° |
| OP1 | P | OP3 | OP4 | 112.1° | 120.0° |
| OP1 | P | OP2 | OP4 | 111.7° | 120.0° |
| OP1 | P | OP4 | C5A | 53.3° | 54.7° |
| OP1 | P | OP2 | H9 | 0.0° | 180.0° |
| OP1 | P | OP3 | H10 | 0.0° | 60.0° |
| N4A | C4A | C4 | H5 | 180.0° | 179.9° |
| N4A | C4A | C4 | C5 | 178.5° | 176.6° |
| N4A | C4A | C4 | C3 | 1.5° | 3.1° |
| OP3 | P | OP2 | OP4 | 113.9° | 120.0° |
| OP3 | P | OP4 | C5A | 172.0° | 174.6° |
| OP3 | P | OP2 | H9 | 134.4° | 60.0° |
| OP2 | P | OP4 | C5A | 66.5° | 65.4° |
| OP2 | P | OP3 | H10 | 135.1° | 60.0° |
| P | OP4 | C5A | C5 | 154.1° | 175.0° |
| P | OP4 | C5A | H7 | 34.0° | 55.1° |
| P | OP4 | C5A | H8 | 85.8° | 64.9° |
| OP4 | P | OP2 | H9 | 111.7° | 60.0° |
| OP4 | P | OP3 | H10 | 112.1° | 180.0° |
| C4A | C4 | C5 | C5A | 1.0° | 0.3° |
| C4A | C4 | C5 | C3 | 180.0° | 179.7° |
| C4A | C4 | C3 | O3 | 0.1° | 0.4° |
| C4A | C4 | C5 | C6 | 179.9° | 180.0° |
| C4A | C4 | C3 | C2 | 179.8° | 179.7° |
| OP4 | C5A | C5 | H7 | 120.1° | 119.9° |
| OP4 | C5A | C5 | H8 | 120.1° | 120.1° |
| OP4 | C5A | C5 | C4 | 81.8° | 175.5° |
| OP4 | C5A | C5 | C6 | 97.2° | 4.8° |
| OP4 | C5A | H7 | H8 | 119.8° | 120.0° |
| C5A | C5 | C4 | C6 | 179.0° | 179.7° |
| C5A | C5 | C4 | C3 | 179.0° | 180.0° |
| C5A | C5 | C6 | N1 | 179.0° | 179.7° |
| C5A | C5 | C6 | H6 | 0.9° | 0.3° |
| C5 | C5A | H7 | H8 | 119.8° | 120.0° |
| C5 | C4 | C3 | O3 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | N1 | 0.0° | 0.6° |
| C5 | C4 | C4A | H5 | 1.5° | 3.4° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C5A | H7 | 38.3° | 55.6° |
| C4 | C5 | C5A | H8 | 158.1° | 64.4° |
| C4 | C3 | O3 | C2 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C2 | N1 | 0.4° | 0.0° |
| C4 | C3 | C2 | C2A | 180.0° | 180.0° |
| C4 | C3 | O3 | H4 | 180.0° | 180.0° |
| C3 | C4 | C4A | H5 | 178.5° | 176.9° |
| O3 | C3 | C2 | N1 | 180.0° | 179.9° |
| O3 | C3 | C2 | C2A | 0.4° | 0.0° |
| C5 | C6 | N1 | H6 | 180.0° | 179.4° |
| C5 | C6 | N1 | C2 | 0.1° | 0.6° |
| C6 | C5 | C5A | H7 | 142.7° | 124.7° |
| C6 | C5 | C5A | H8 | 22.8° | 115.3° |
| C5 | C6 | N1 | H19 | 179.9° | 179.7° |
| C3 | C2 | N1 | C6 | 0.3° | 0.2° |
| C3 | C2 | N1 | C2A | 179.6° | 179.9° |
| C3 | C2 | C2A | H1 | 180.0° | 180.0° |
| C3 | C2 | C2A | H2 | 60.0° | 60.0° |
| C3 | C2 | C2A | H3 | 60.0° | 60.1° |
| C2 | C3 | O3 | H4 | 0.4° | 0.1° |
| C3 | C2 | N1 | H19 | 179.7° | 180.0° |
| C6 | N1 | C2 | H19 | 180.0° | 179.7° |
| C6 | N1 | C2 | C2A | 179.9° | 179.7° |
| N1 | C2 | C2A | H1 | 0.4° | 0.0° |
| N1 | C2 | C2A | H2 | 119.6° | 120.0° |
| N1 | C2 | C2A | H3 | 120.4° | 120.0° |
| C2 | N1 | C6 | H6 | 179.9° | 180.0° |
| C2 | C2A | H1 | H2 | 120.0° | 120.0° |
| C2 | C2A | H1 | H3 | 120.0° | 119.9° |
| C2 | C2A | H2 | H3 | 120.0° | 120.0° |
| C2A | C2 | N1 | H19 | 0.1° | 0.0° |
| H1 | C2A | H2 | H3 | 120.0° | 120.0° |
| H6 | C6 | N1 | H19 | 0.1° | 0.3° |
| H13 | CBI | CGI | H14 | 4.4° | 8.0° |
| H14 | CGI | CEI | H15 | 169.6° | 66.1° |
| H14 | CGI | CEI | H16 | 49.0° | 174.0° |
