XRG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | NAF | sing | 1.47Å | 1.47Å | |
| NAF | CAI | sing | 1.35Å | 1.33Å | |
| CAI | OAD | doub | 1.22Å | 1.23Å | |
| CAI | NAG | sing | 1.35Å | 1.34Å | |
| NAG | CAH | sing | 1.38Å | 1.33Å | |
| CAH | NAC | doub | 1.30Å | 1.33Å | |
| CAH | NAE | sing | 1.37Å | 1.33Å | |
| NAE | CAA | sing | 1.46Å | 1.47Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| NAF | HNAF | sing | 0.97Å | 1.00Å | |
| NAG | HNAG | sing | 0.97Å | 1.00Å | |
| NAC | HNAC | sing | 0.97Å | 1.00Å | |
| NAE | HNAE | sing | 0.97Å | 1.00Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | NAF | CAI | 117.5° | 120.0° |
| NAF | CAB | HAB | 109.5° | 109.4° |
| NAF | CAB | HABA | 109.4° | 109.4° |
| NAF | CAB | HABB | 109.5° | 109.4° |
| CAB | NAF | HNAF | 121.2° | 120.0° |
| NAF | CAI | OAD | 121.5° | 120.0° |
| NAF | CAI | NAG | 116.7° | 120.0° |
| CAI | NAF | HNAF | 121.2° | 120.0° |
| OAD | CAI | NAG | 121.7° | 120.0° |
| CAI | NAG | CAH | 125.5° | 120.0° |
| CAI | NAG | HNAG | 117.2° | 120.0° |
| NAG | CAH | NAC | 120.2° | 120.0° |
| NAG | CAH | NAE | 119.6° | 119.9° |
| CAH | NAG | HNAG | 117.2° | 120.0° |
| NAC | CAH | NAE | 120.2° | 120.0° |
| CAH | NAC | HNAC | 110.7° | 120.0° |
| CAH | NAE | CAA | 124.7° | 120.0° |
| CAH | NAE | HNAE | 117.7° | 120.0° |
| CAA | NAE | HNAE | 117.6° | 120.0° |
| NAE | CAA | HAA | 109.5° | 109.5° |
| NAE | CAA | HAAA | 109.5° | 109.5° |
| NAE | CAA | HAAB | 109.4° | 109.5° |
| HAB | CAB | HABA | 109.4° | 109.6° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | NAF | CAI | HNAF | 180.0° | 180.0° |
| CAB | NAF | CAI | OAD | 2.2° | 0.0° |
| CAB | NAF | CAI | NAG | 179.2° | 180.0° |
| NAF | CAB | HAB | HABA | 120.0° | 120.0° |
| NAF | CAB | HAB | HABB | 120.0° | 119.9° |
| NAF | CAB | HABA | HABB | 120.0° | 119.9° |
| NAF | CAI | OAD | NAG | 176.9° | 180.0° |
| NAF | CAI | NAG | CAH | 179.8° | 180.0° |
| CAI | NAF | CAB | HAB | 83.7° | 60.0° |
| CAI | NAF | CAB | HABA | 156.3° | 60.0° |
| CAI | NAF | CAB | HABB | 36.3° | 180.0° |
| NAF | CAI | NAG | HNAG | 0.2° | 0.0° |
| OAD | CAI | NAG | CAH | 3.2° | 0.0° |
| OAD | CAI | NAF | HNAF | 177.8° | 180.0° |
| OAD | CAI | NAG | HNAG | 176.8° | 180.0° |
| CAI | NAG | CAH | HNAG | 180.0° | 180.0° |
| CAI | NAG | CAH | NAC | 4.6° | 0.0° |
| CAI | NAG | CAH | NAE | 178.3° | 180.0° |
| NAG | CAI | NAF | HNAF | 0.8° | 0.0° |
| NAG | CAH | NAC | NAE | 177.1° | 180.0° |
| NAG | CAH | NAE | CAA | 179.1° | 180.0° |
| NAG | CAH | NAC | HNAC | 180.0° | 180.0° |
| NAG | CAH | NAE | HNAE | 0.9° | 0.0° |
| NAC | CAH | NAE | CAA | 3.8° | 0.0° |
| NAC | CAH | NAG | HNAG | 175.4° | 180.0° |
| NAC | CAH | NAE | HNAE | 176.2° | 180.0° |
| CAH | NAE | CAA | HNAE | 180.0° | 180.0° |
| NAE | CAH | NAG | HNAG | 1.7° | 0.0° |
| NAE | CAH | NAC | HNAC | 2.9° | 0.0° |
| CAH | NAE | CAA | HAA | 14.9° | 60.0° |
| CAH | NAE | CAA | HAAA | 105.2° | 60.0° |
| CAH | NAE | CAA | HAAB | 134.8° | 180.0° |
| NAE | CAA | HAA | HAAA | 120.0° | 120.0° |
| NAE | CAA | HAA | HAAB | 120.0° | 120.0° |
| NAE | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.1° |
| HAB | CAB | NAF | HNAF | 96.3° | 120.0° |
| HABA | CAB | NAF | HNAF | 23.6° | 120.0° |
| HABB | CAB | NAF | HNAF | 143.6° | 0.0° |
| HNAE | NAE | CAA | HAA | 165.1° | 120.0° |
| HNAE | NAE | CAA | HAAA | 74.9° | 120.0° |
| HNAE | NAE | CAA | HAAB | 45.2° | 0.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
