XE1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1G | PG | doub | 1.48Å | 1.48Å | |
| O2A | PA | doub | 1.48Å | 1.48Å | |
| O3G | PG | sing | 1.61Å | 1.47Å | |
| PG | N3B | sing | 1.68Å | 1.74Å | |
| PG | O2G | sing | 1.61Å | 1.51Å | |
| N3B | PB | sing | 1.81Å | 1.69Å | |
| PA | O4A | sing | 1.61Å | 1.45Å | |
| PA | N3A | sing | 1.68Å | 1.70Å | |
| PA | O1A | sing | 1.61Å | 1.44Å | |
| N3A | PB | sing | 1.81Å | 1.70Å | |
| PB | O2B | sing | 1.72Å | 1.63Å | |
| PB | O1B | sing | 1.72Å | 1.62Å | |
| N3A | H3A1 | sing | 1.01Å | 1.00Å | |
| N3B | H3B1 | sing | 1.01Å | 1.00Å | |
| O1A | H1 | sing | 0.97Å | 0.95Å | |
| O1B | H1B1 | sing | 0.97Å | 0.95Å | |
| O2B | H2B1 | sing | 0.97Å | 0.95Å | |
| O2G | H2 | sing | 0.97Å | 0.95Å | |
| O3G | H3 | sing | 0.97Å | 0.95Å | |
| O4A | H4 | sing | 0.97Å | 0.95Å | |
| PB | HB1 | sing | 1.47Å | 1.21Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1G | PG | O3G | 111.5° | 109.5° |
| O1G | PG | N3B | 106.2° | 109.5° |
| O1G | PG | O2G | 108.6° | 109.4° |
| O2A | PA | O4A | 107.9° | 109.4° |
| O2A | PA | N3A | 109.6° | 109.5° |
| O2A | PA | O1A | 111.1° | 109.4° |
| O3G | PG | N3B | 105.4° | 109.5° |
| O3G | PG | O2G | 110.5° | 109.5° |
| PG | O3G | H3 | 109.5° | 114.0° |
| N3B | PG | O2G | 114.6° | 109.5° |
| PG | N3B | PB | 119.9° | 111.0° |
| PG | N3B | H3B1 | 106.8° | 111.0° |
| PG | O2G | H2 | 109.5° | 114.0° |
| N3B | PB | N3A | 109.1° | 120.0° |
| N3B | PB | O2B | 101.3° | 90.0° |
| N3B | PB | O1B | 122.5° | 120.0° |
| PB | N3B | H3B1 | 106.8° | 111.0° |
| N3B | PB | HB1 | 64.3° | 90.0° |
| O4A | PA | N3A | 106.7° | 109.5° |
| O4A | PA | O1A | 113.8° | 109.4° |
| PA | O4A | H4 | 109.5° | 114.0° |
| N3A | PA | O1A | 107.6° | 109.5° |
| PA | N3A | PB | 121.3° | 111.0° |
| PA | N3A | H3A1 | 106.5° | 111.0° |
| PA | O1A | H1 | 109.5° | 114.0° |
| N3A | PB | O2B | 109.5° | 90.0° |
| N3A | PB | O1B | 110.1° | 120.0° |
| PB | N3A | H3A1 | 106.5° | 111.0° |
| N3A | PB | HB1 | 115.6° | 90.0° |
| O2B | PB | O1B | 103.2° | 90.0° |
| PB | O2B | H2B1 | 109.5° | 114.0° |
| O2B | PB | HB1 | 134.9° | 180.0° |
| PB | O1B | H1B1 | 109.5° | 114.0° |
| O1B | PB | HB1 | 61.5° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1G | PG | O3G | N3B | 114.8° | 120.0° |
| O1G | PG | O3G | O2G | 120.9° | 120.0° |
| O1G | PG | N3B | O2G | 119.8° | 120.0° |
| O1G | PG | N3B | PB | 108.7° | 60.0° |
| O1G | PG | N3B | H3B1 | 12.7° | 64.0° |
| O1G | PG | O2G | H2 | 0.0° | 180.0° |
| O1G | PG | O3G | H3 | 0.0° | 60.0° |
| O2A | PA | O4A | N3A | 117.7° | 120.0° |
| O2A | PA | O4A | O1A | 123.8° | 119.9° |
| O2A | PA | N3A | O1A | 120.9° | 120.0° |
| O2A | PA | N3A | PB | 85.4° | 60.0° |
| O2A | PA | N3A | H3A1 | 152.9° | 176.0° |
| O2A | PA | O1A | H1 | 0.0° | 179.9° |
| O2A | PA | O4A | H4 | 0.0° | 59.9° |
| O3G | PG | N3B | O2G | 121.7° | 120.0° |
| O3G | PG | N3B | PB | 132.8° | 180.0° |
| O3G | PG | N3B | H3B1 | 105.7° | 56.0° |
| O3G | PG | O2G | H2 | 122.6° | 60.0° |
| PG | N3B | PB | H3B1 | 121.5° | 124.0° |
| PG | N3B | PB | N3A | 90.3° | 180.0° |
| PG | N3B | PB | O2B | 154.2° | 90.0° |
| PG | N3B | PB | O1B | 40.4° | 0.0° |
| N3B | PG | O2G | H2 | 118.5° | 60.0° |
| N3B | PG | O3G | H3 | 114.8° | 179.9° |
| PG | N3B | PB | HB1 | 19.5° | 90.0° |
| O2G | PG | N3B | PB | 11.1° | 60.0° |
| O2G | PG | N3B | H3B1 | 132.6° | 176.1° |
| O2G | PG | O3G | H3 | 120.9° | 59.9° |
| N3B | PB | N3A | PA | 66.6° | 180.0° |
| N3B | PB | N3A | O2B | 110.0° | 90.0° |
| N3B | PB | N3A | O1B | 137.1° | 180.0° |
| N3B | PB | N3A | HB1 | 69.9° | 90.0° |
| N3B | PB | O2B | O1B | 127.6° | 120.0° |
| N3B | PB | O2B | HB1 | 64.8° | 23.3° |
| N3B | PB | O1B | HB1 | 21.4° | 90.0° |
| N3B | PB | N3A | H3A1 | 171.7° | 56.0° |
| N3B | PB | O1B | H1B1 | 180.0° | 90.0° |
| N3B | PB | O2B | H2B1 | 180.0° | 60.0° |
| O4A | PA | N3A | O1A | 122.5° | 120.0° |
| O4A | PA | N3A | PB | 158.0° | 180.0° |
| O4A | PA | N3A | H3A1 | 36.3° | 56.0° |
| O4A | PA | O1A | H1 | 122.1° | 60.0° |
| PA | N3A | PB | H3A1 | 121.7° | 123.9° |
| PA | N3A | PB | O2B | 176.6° | 90.0° |
| PA | N3A | PB | O1B | 70.6° | 0.0° |
| N3A | PA | O1A | H1 | 119.9° | 60.0° |
| N3A | PA | O4A | H4 | 117.7° | 180.0° |
| PA | N3A | PB | HB1 | 3.4° | 90.0° |
| O1A | PA | N3A | PB | 35.5° | 60.0° |
| O1A | PA | N3A | H3A1 | 86.2° | 64.0° |
| O1A | PA | O4A | H4 | 123.8° | 60.0° |
| N3A | PB | O2B | O1B | 117.2° | 120.0° |
| N3A | PB | O2B | HB1 | 180.0° | 96.7° |
| N3A | PB | O1B | HB1 | 108.9° | 90.0° |
| N3A | PB | N3B | H3B1 | 31.1° | 56.0° |
| N3A | PB | O1B | H1B1 | 49.7° | 90.1° |
| N3A | PB | O2B | H2B1 | 64.8° | 60.0° |
| O2B | PB | O1B | HB1 | 134.3° | 180.0° |
| O2B | PB | N3A | H3A1 | 61.7° | 33.9° |
| O2B | PB | N3B | H3B1 | 84.3° | 146.0° |
| O2B | PB | O1B | H1B1 | 67.1° | 180.0° |
| O1B | PB | N3A | H3A1 | 51.1° | 123.9° |
| O1B | PB | N3B | H3B1 | 161.8° | 124.0° |
| O1B | PB | O2B | H2B1 | 52.4° | 180.0° |
| H3A1 | N3A | PB | HB1 | 118.3° | 146.1° |
| H3B1 | N3B | PB | HB1 | 141.0° | 34.0° |
| H1B1 | O1B | PB | HB1 | 158.6° | 0.0° |
| H2B1 | O2B | PB | HB1 | 115.2° | 36.7° |
