XLR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | C03 | sing | 1.43Å | 1.41Å | |
| F | C01 | sing | 1.40Å | 1.33Å | |
| C03 | C04 | sing | 1.53Å | 1.51Å | |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| F01 | C01 | sing | 1.40Å | 1.34Å | |
| C04 | O05 | sing | 1.43Å | 1.40Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C01 | P | sing | 1.82Å | 1.83Å | |
| O04 | C05 | sing | 1.43Å | 1.39Å | |
| C05 | C06 | sing | 1.53Å | 1.52Å | |
| O | P | doub | 1.48Å | 1.51Å | |
| C06 | N | sing | 1.47Å | 1.46Å | |
| P | O07 | sing | 1.61Å | 1.51Å | |
| P | O01 | sing | 1.61Å | 1.50Å | |
| O03 | N | sing | 1.42Å | 1.38Å | |
| N | C | sing | 1.35Å | 1.44Å | |
| C | O02 | doub | 1.21Å | 1.23Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| O01 | H9 | sing | 0.97Å | 0.95Å | |
| O03 | H10 | sing | 0.97Å | 0.95Å | |
| O04 | H11 | sing | 0.97Å | 0.95Å | |
| O05 | H12 | sing | 0.97Å | 0.95Å | |
| O06 | H13 | sing | 0.97Å | 0.95Å | |
| O07 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O06 | C03 | C04 | 109.8° | 109.5° |
| O06 | C03 | C02 | 110.1° | 109.5° |
| O06 | C03 | H4 | 109.3° | 109.4° |
| C03 | O06 | H13 | 109.5° | 114.0° |
| F | C01 | F01 | 110.5° | 109.5° |
| F | C01 | C02 | 109.5° | 109.5° |
| F | C01 | P | 105.3° | 109.5° |
| C04 | C03 | C02 | 112.0° | 109.5° |
| C03 | C04 | O05 | 110.5° | 109.5° |
| C03 | C04 | C05 | 111.0° | 109.5° |
| C04 | C03 | H4 | 107.9° | 109.4° |
| C03 | C04 | H5 | 108.4° | 109.4° |
| C03 | C02 | C01 | 111.3° | 109.5° |
| C03 | C02 | H2 | 109.0° | 109.5° |
| C03 | C02 | H3 | 109.0° | 109.5° |
| C02 | C03 | H4 | 107.6° | 109.5° |
| F01 | C01 | C02 | 109.4° | 109.5° |
| F01 | C01 | P | 107.8° | 109.4° |
| O05 | C04 | C05 | 108.8° | 109.5° |
| O05 | C04 | H5 | 109.9° | 109.5° |
| C04 | O05 | H12 | 109.5° | 114.0° |
| C04 | C05 | O04 | 110.0° | 109.5° |
| C04 | C05 | C06 | 108.3° | 109.5° |
| C05 | C04 | H5 | 108.1° | 109.4° |
| C04 | C05 | H6 | 108.6° | 109.4° |
| C02 | C01 | P | 114.3° | 109.5° |
| C01 | C02 | H2 | 109.0° | 109.5° |
| C01 | C02 | H3 | 109.0° | 109.4° |
| C01 | P | O | 109.0° | 109.5° |
| C01 | P | O07 | 109.9° | 109.5° |
| C01 | P | O01 | 108.0° | 109.5° |
| O04 | C05 | C06 | 110.5° | 109.5° |
| O04 | C05 | H6 | 110.6° | 109.5° |
| C05 | O04 | H11 | 109.5° | 114.0° |
| C05 | C06 | N | 112.3° | 109.5° |
| C06 | C05 | H6 | 108.8° | 109.4° |
| C05 | C06 | H7 | 108.8° | 109.5° |
| C05 | C06 | H8 | 108.8° | 109.5° |
| O | P | O07 | 111.0° | 109.5° |
| O | P | O01 | 110.0° | 109.5° |
| C06 | N | O03 | 121.9° | 120.0° |
| C06 | N | C | 121.8° | 120.0° |
| N | C06 | H7 | 108.7° | 109.4° |
| N | C06 | H8 | 108.8° | 109.5° |
| O07 | P | O01 | 108.9° | 109.4° |
| P | O07 | H14 | 109.5° | 114.0° |
| P | O01 | H9 | 109.5° | 114.0° |
| O03 | N | C | 116.2° | 120.1° |
| N | O03 | H10 | 109.5° | 114.1° |
| N | C | O02 | 118.2° | 120.0° |
| N | C | H1 | 120.9° | 120.0° |
| O02 | C | H1 | 120.9° | 120.0° |
| H2 | C02 | H3 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | C03 | C04 | C02 | 122.7° | 120.0° |
| O06 | C03 | C04 | H4 | 119.1° | 119.9° |
| O06 | C03 | C02 | H4 | 119.1° | 120.0° |
| O06 | C03 | C04 | O05 | 65.7° | 180.0° |
| O06 | C03 | C04 | C05 | 173.5° | 59.9° |
| O06 | C03 | C02 | C01 | 52.4° | 65.0° |
| O06 | C03 | C02 | H2 | 172.6° | 55.0° |
| O06 | C03 | C02 | H3 | 67.9° | 175.0° |
| O06 | C03 | C04 | H5 | 54.9° | 60.0° |
| F | C01 | C02 | C03 | 29.4° | 60.0° |
| F | C01 | F01 | C02 | 120.7° | 120.0° |
| F | C01 | F01 | P | 114.6° | 120.0° |
| F | C01 | C02 | P | 117.9° | 120.0° |
| F | C01 | P | O | 49.8° | 60.0° |
| F | C01 | P | O07 | 72.1° | 180.0° |
| F | C01 | P | O01 | 169.3° | 60.0° |
| F | C01 | C02 | H2 | 90.9° | 60.0° |
| F | C01 | C02 | H3 | 149.7° | 180.0° |
| C04 | C03 | C02 | H4 | 118.4° | 120.0° |
| C03 | C04 | O05 | C05 | 122.1° | 120.1° |
| C03 | C04 | O05 | H5 | 119.6° | 120.0° |
| C03 | C04 | C05 | H5 | 118.8° | 119.9° |
| C04 | C03 | C02 | C01 | 174.9° | 175.0° |
| C03 | C04 | C05 | O04 | 52.5° | 60.0° |
| C03 | C04 | C05 | C06 | 173.4° | 180.0° |
| C04 | C03 | C02 | H2 | 64.8° | 65.0° |
| C04 | C03 | C02 | H3 | 54.6° | 55.0° |
| C03 | C04 | C05 | H6 | 68.6° | 60.1° |
| C03 | C04 | O05 | H12 | 180.0° | 60.1° |
| C04 | C03 | O06 | H13 | 180.0° | 60.0° |
| C03 | C02 | C01 | F01 | 91.8° | 60.0° |
| C02 | C03 | C04 | O05 | 57.0° | 60.0° |
| C02 | C03 | C04 | C05 | 63.8° | 179.9° |
| C03 | C02 | C01 | H2 | 120.3° | 120.0° |
| C03 | C02 | C01 | H3 | 120.3° | 120.0° |
| C03 | C02 | C01 | P | 147.2° | 180.0° |
| C03 | C02 | H2 | H3 | 119.2° | 120.0° |
| C02 | C03 | C04 | H5 | 177.6° | 60.0° |
| C02 | C03 | O06 | H13 | 56.2° | 60.0° |
| F01 | C01 | C02 | P | 120.9° | 120.0° |
| F01 | C01 | P | O | 68.2° | 60.0° |
| F01 | C01 | P | O07 | 170.0° | 60.0° |
| F01 | C01 | P | O01 | 51.3° | 180.0° |
| F01 | C01 | C02 | H2 | 147.9° | 180.0° |
| F01 | C01 | C02 | H3 | 28.5° | 60.0° |
| O05 | C04 | C05 | H5 | 119.4° | 120.0° |
| O05 | C04 | C05 | O04 | 174.3° | NaN° |
| O05 | C04 | C05 | C06 | 64.8° | 60.0° |
| O05 | C04 | C03 | H4 | 175.2° | 60.0° |
| O05 | C04 | C05 | H6 | 53.2° | 60.0° |
| C04 | C05 | O04 | C06 | 119.6° | 120.1° |
| C04 | C05 | O04 | H6 | 120.0° | 120.0° |
| C04 | C05 | C06 | H6 | 117.9° | 119.9° |
| C04 | C05 | C06 | N | 177.3° | 180.0° |
| C05 | C04 | C03 | H4 | 54.4° | 60.0° |
| C04 | C05 | C06 | H7 | 56.9° | 60.0° |
| C04 | C05 | C06 | H8 | 62.3° | 60.0° |
| C04 | C05 | O04 | H11 | 180.0° | 60.0° |
| C05 | C04 | O05 | H12 | 57.9° | 60.0° |
| C02 | C01 | P | O | 170.0° | 180.0° |
| C02 | C01 | P | O07 | 48.2° | 60.0° |
| C02 | C01 | P | O01 | 70.5° | 60.0° |
| C01 | C02 | H2 | H3 | 119.2° | 120.0° |
| C01 | C02 | C03 | H4 | 66.7° | 55.0° |
| C01 | P | O | O07 | 121.2° | 120.0° |
| C01 | P | O | O01 | 118.3° | 120.0° |
| C01 | P | O07 | O01 | 118.2° | 120.0° |
| P | C01 | C02 | H2 | 27.0° | 60.0° |
| P | C01 | C02 | H3 | 92.5° | 60.0° |
| C01 | P | O01 | H9 | 118.9° | 60.0° |
| C01 | P | O07 | H14 | 120.7° | 180.0° |
| O04 | C05 | C06 | H6 | 121.5° | 120.0° |
| O04 | C05 | C06 | N | 56.7° | 60.0° |
| O04 | C05 | C04 | H5 | 66.3° | 60.0° |
| O04 | C05 | C06 | H7 | 63.7° | 180.0° |
| O04 | C05 | C06 | H8 | 177.1° | 60.0° |
| C05 | C06 | N | H7 | 120.4° | 120.0° |
| C05 | C06 | N | H8 | 120.4° | 120.0° |
| C05 | C06 | N | O03 | 83.0° | 104.8° |
| C05 | C06 | N | C | 98.3° | 75.0° |
| C06 | C05 | C04 | H5 | 54.6° | 60.1° |
| C05 | C06 | H7 | H8 | 118.7° | 120.0° |
| C06 | C05 | O04 | H11 | 60.4° | 60.0° |
| O | P | O07 | O01 | 121.1° | 120.0° |
| O | P | O01 | H9 | 0.0° | 180.0° |
| O | P | O07 | H14 | 0.0° | 60.0° |
| C06 | N | O03 | C | 178.8° | 179.7° |
| C06 | N | C | O02 | 179.9° | 180.0° |
| C06 | N | C | H1 | 0.1° | 0.0° |
| N | C06 | C05 | H6 | 64.8° | 60.0° |
| N | C06 | H7 | H8 | 118.7° | 120.0° |
| C06 | N | O03 | H10 | 179.3° | 0.2° |
| O07 | P | O01 | H9 | 121.8° | 60.0° |
| O01 | P | O07 | H14 | 121.1° | 60.0° |
| O03 | N | C | O02 | 1.1° | 0.3° |
| O03 | N | C | H1 | 178.9° | 179.7° |
| O03 | N | C06 | H7 | 37.4° | 15.3° |
| O03 | N | C06 | H8 | 156.5° | 135.2° |
| N | C | O02 | H1 | 180.0° | 180.0° |
| C | N | C06 | H7 | 141.3° | 165.0° |
| C | N | C06 | H8 | 22.2° | 45.0° |
| C | N | O03 | H10 | 0.5° | 180.0° |
| H2 | C02 | C03 | H4 | 53.6° | 175.0° |
| H3 | C02 | C03 | H4 | 173.0° | 65.0° |
| H4 | C03 | C04 | H5 | 64.2° | 179.9° |
| H4 | C03 | O06 | H13 | 61.8° | 180.0° |
| H5 | C04 | C05 | H6 | 172.6° | 180.0° |
| H5 | C04 | O05 | H12 | 60.4° | 179.9° |
| H6 | C05 | C06 | H7 | 174.8° | 59.9° |
| H6 | C05 | C06 | H8 | 55.6° | 180.0° |
| H6 | C05 | O04 | H11 | 60.1° | 180.0° |
