XBG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NBB | CBA | sing | 1.48Å | 1.48Å | |
| NBB | CAZ | sing | 1.49Å | 1.49Å | |
| CBA | CAO | sing | 1.54Å | 1.54Å | |
| CBA | CAY | sing | 1.55Å | 1.54Å | |
| CAO | CAL | sing | 1.55Å | 1.53Å | |
| CAL | CAN | sing | 1.55Å | 1.54Å | |
| CAN | CAY | sing | 1.54Å | 1.54Å | |
| CAY | CAQ | sing | 1.54Å | 1.53Å | |
| CAQ | CAZ | sing | 1.55Å | 1.53Å | |
| CAZ | CAT | sing | 1.51Å | 1.55Å | |
| CAT | OAF | sing | 1.34Å | 1.25Å | |
| CAT | OAC | doub | 1.21Å | 1.25Å | |
| NBB | HBB | sing | 1.01Å | 1.00Å | |
| CBA | HBA | sing | 1.09Å | 1.10Å | |
| CAZ | HAZ | sing | 1.09Å | 1.10Å | |
| CAO | HAO1 | sing | 1.09Å | 1.10Å | |
| CAO | HAO2 | sing | 1.09Å | 1.10Å | |
| CAY | HAY | sing | 1.09Å | 1.10Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| CAN | HAN1 | sing | 1.09Å | 1.10Å | |
| CAN | HAN2 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ1 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ2 | sing | 1.09Å | 1.10Å | |
| OAF | HAF | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBA | NBB | CAZ | 111.0° | 106.0° |
| NBB | CBA | CAO | 111.6° | 108.7° |
| NBB | CBA | CAY | 103.8° | 106.8° |
| CBA | NBB | HBB | 109.0° | 111.0° |
| NBB | CBA | HBA | 110.5° | 111.3° |
| NBB | CAZ | CAQ | 104.5° | 103.2° |
| NBB | CAZ | CAT | 112.0° | 110.6° |
| CAZ | NBB | HBB | 109.0° | 111.0° |
| NBB | CAZ | HAZ | 111.8° | 110.7° |
| CAO | CBA | CAY | 105.2° | 106.4° |
| CBA | CAO | CAL | 105.8° | 104.4° |
| CAO | CBA | HBA | 109.2° | 111.4° |
| CBA | CAO | HAO1 | 110.7° | 110.4° |
| CBA | CAO | HAO2 | 111.5° | 110.5° |
| CBA | CAY | CAN | 105.7° | 106.5° |
| CBA | CAY | CAQ | 104.6° | 105.1° |
| CAY | CBA | HBA | 116.3° | 111.9° |
| CBA | CAY | HAY | 115.2° | 112.4° |
| CAO | CAL | CAN | 106.5° | 102.7° |
| CAL | CAO | HAO1 | 110.7° | 110.4° |
| CAL | CAO | HAO2 | 111.5° | 110.5° |
| CAO | CAL | HAL1 | 110.5° | 110.8° |
| CAO | CAL | HAL2 | 111.1° | 110.9° |
| CAL | CAN | CAY | 107.7° | 104.1° |
| CAN | CAL | HAL1 | 110.5° | 110.7° |
| CAN | CAL | HAL2 | 111.1° | 110.7° |
| CAL | CAN | HAN1 | 110.0° | 110.5° |
| CAL | CAN | HAN2 | 110.5° | 110.6° |
| CAN | CAY | CAQ | 110.4° | 109.0° |
| CAN | CAY | HAY | 109.9° | 111.7° |
| CAY | CAN | HAN1 | 110.0° | 110.5° |
| CAY | CAN | HAN2 | 110.5° | 110.5° |
| CAY | CAQ | CAZ | 102.9° | 103.0° |
| CAQ | CAY | HAY | 110.9° | 111.7° |
| CAY | CAQ | HAQ1 | 111.7° | 110.8° |
| CAY | CAQ | HAQ2 | 113.1° | 110.9° |
| CAQ | CAZ | CAT | 111.5° | 110.7° |
| CAQ | CAZ | HAZ | 112.3° | 110.8° |
| CAZ | CAQ | HAQ1 | 111.8° | 110.7° |
| CAZ | CAQ | HAQ2 | 113.1° | 110.7° |
| CAZ | CAT | OAF | 117.5° | 120.0° |
| CAZ | CAT | OAC | 117.9° | 120.0° |
| CAT | CAZ | HAZ | 104.8° | 110.6° |
| OAF | CAT | OAC | 124.6° | 120.0° |
| CAT | OAF | HAF | 109.5° | 117.0° |
| HAO1 | CAO | HAO2 | 106.7° | 110.5° |
| HAL1 | CAL | HAL2 | 107.2° | 110.7° |
| HAN1 | CAN | HAN2 | 108.1° | 110.5° |
| HAQ1 | CAQ | HAQ2 | 104.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CBA | NBB | CAZ | HBB | 120.0° | 120.6° |
| NBB | CBA | CAO | CAY | 112.0° | 114.7° |
| NBB | CBA | CAO | HBA | 122.5° | 123.0° |
| NBB | CBA | CAY | HBA | 121.6° | 122.1° |
| NBB | CBA | CAO | CAL | 142.2° | 137.6° |
| NBB | CBA | CAY | CAN | 145.4° | 114.9° |
| NBB | CBA | CAY | CAQ | 28.9° | 0.7° |
| CBA | NBB | CAZ | CAQ | 13.0° | 39.2° |
| CBA | NBB | CAZ | CAT | 133.9° | 157.7° |
| CBA | NBB | CAZ | HAZ | 108.8° | 79.4° |
| NBB | CBA | CAO | HAO1 | 97.8° | 103.7° |
| NBB | CBA | CAO | HAO2 | 20.8° | 18.8° |
| NBB | CBA | CAY | HAY | 93.1° | 122.5° |
| CAZ | NBB | CBA | CAO | 103.0° | 139.4° |
| CAZ | NBB | CBA | CAY | 9.9° | 25.0° |
| NBB | CAZ | CAQ | CAY | 30.4° | 37.7° |
| NBB | CAZ | CAQ | CAT | 121.2° | 118.4° |
| NBB | CAZ | CAQ | HAZ | 121.4° | 118.5° |
| NBB | CAZ | CAT | HAZ | 121.5° | 123.0° |
| NBB | CAZ | CAT | OAF | 140.4° | 161.4° |
| NBB | CAZ | CAT | OAC | 37.1° | 18.6° |
| CAZ | NBB | CBA | HBA | 135.3° | 97.5° |
| NBB | CAZ | CAQ | HAQ1 | 150.3° | 80.7° |
| NBB | CAZ | CAQ | HAQ2 | 92.0° | 156.3° |
| CAO | CBA | CAY | HBA | 121.0° | 122.0° |
| CBA | CAO | CAL | HAO1 | 120.0° | 118.7° |
| CBA | CAO | CAL | HAO2 | 121.4° | 118.8° |
| CBA | CAO | CAL | CAN | 20.6° | 37.9° |
| CAO | CBA | CAY | CAN | 28.0° | 1.1° |
| CAO | CBA | CAY | CAQ | 88.5° | 116.7° |
| CAO | CBA | NBB | HBB | 17.0° | 18.8° |
| CBA | CAO | HAO1 | HAO2 | 121.5° | 122.5° |
| CAO | CBA | CAY | HAY | 149.6° | 121.6° |
| CBA | CAO | CAL | HAL1 | 99.4° | 156.2° |
| CBA | CAO | CAL | HAL2 | 141.7° | 80.5° |
| CAY | CBA | CAO | CAL | 30.2° | 22.9° |
| CBA | CAY | CAN | CAL | 15.4° | 24.6° |
| CBA | CAY | CAN | CAQ | 112.5° | 112.9° |
| CBA | CAY | CAN | HAY | 124.9° | 123.1° |
| CBA | CAY | CAQ | HAY | 124.8° | 122.2° |
| CBA | CAY | CAQ | CAZ | 36.8° | 22.4° |
| CAY | CBA | NBB | HBB | 129.9° | 95.6° |
| CAY | CBA | CAO | HAO1 | 150.2° | 141.6° |
| CAY | CBA | CAO | HAO2 | 91.2° | 95.9° |
| CBA | CAY | CAN | HAN1 | 104.5° | 94.1° |
| CBA | CAY | CAN | HAN2 | 136.1° | 143.3° |
| CBA | CAY | CAQ | HAQ1 | 156.8° | 95.9° |
| CBA | CAY | CAQ | HAQ2 | 85.6° | 140.9° |
| CAO | CAL | CAN | HAL1 | 120.0° | 118.4° |
| CAO | CAL | CAN | HAL2 | 121.1° | 118.5° |
| CAO | CAL | CAN | CAY | 3.2° | 38.5° |
| CAL | CAO | CBA | HBA | 95.3° | 99.4° |
| CAL | CAO | HAO1 | HAO2 | 121.5° | 122.5° |
| CAO | CAL | HAL1 | HAL2 | 121.2° | 123.5° |
| CAO | CAL | CAN | HAN1 | 123.2° | 80.2° |
| CAO | CAL | CAN | HAN2 | 117.5° | 157.2° |
| CAL | CAN | CAY | HAN1 | 120.0° | 118.7° |
| CAL | CAN | CAY | HAN2 | 120.7° | 118.8° |
| CAL | CAN | CAY | CAQ | 97.0° | 137.5° |
| CAN | CAL | CAO | HAO1 | 140.6° | 156.5° |
| CAN | CAL | CAO | HAO2 | 100.8° | 81.0° |
| CAL | CAN | CAY | HAY | 140.3° | 98.6° |
| CAN | CAL | HAL1 | HAL2 | 121.2° | 123.2° |
| CAL | CAN | HAN1 | HAN2 | 120.7° | 122.7° |
| CAN | CAY | CAQ | HAY | 122.0° | 124.0° |
| CAN | CAY | CAQ | CAZ | 150.0° | 136.2° |
| CAN | CAY | CBA | HBA | 93.0° | 123.0° |
| CAY | CAN | CAL | HAL1 | 116.8° | 156.8° |
| CAY | CAN | CAL | HAL2 | 124.4° | 80.0° |
| CAY | CAN | HAN1 | HAN2 | 120.7° | 122.6° |
| CAN | CAY | CAQ | HAQ1 | 90.0° | 17.9° |
| CAN | CAY | CAQ | HAQ2 | 27.6° | 105.3° |
| CAY | CAQ | CAZ | HAQ1 | 120.0° | 118.4° |
| CAY | CAQ | CAZ | HAQ2 | 122.4° | 118.6° |
| CAY | CAQ | CAZ | CAT | 151.6° | 156.1° |
| CAQ | CAY | CBA | HBA | 150.5° | 121.4° |
| CAY | CAQ | CAZ | HAZ | 91.1° | 80.8° |
| CAQ | CAY | CAN | HAN1 | 143.0° | 18.8° |
| CAQ | CAY | CAN | HAN2 | 23.7° | 103.7° |
| CAY | CAQ | HAQ1 | HAQ2 | 122.7° | 123.4° |
| CAQ | CAZ | CAT | HAZ | 121.8° | 123.2° |
| CAQ | CAZ | CAT | OAF | 102.9° | 84.8° |
| CAQ | CAZ | CAT | OAC | 79.7° | 95.2° |
| CAQ | CAZ | NBB | HBB | 107.0° | 81.4° |
| CAZ | CAQ | CAY | HAY | 87.9° | 99.8° |
| CAZ | CAQ | HAQ1 | HAQ2 | 122.7° | 123.1° |
| CAZ | CAT | OAF | OAC | 177.3° | 180.0° |
| CAT | CAZ | NBB | HBB | 13.9° | 37.1° |
| CAT | CAZ | CAQ | HAQ1 | 88.4° | 37.7° |
| CAT | CAZ | CAQ | HAQ2 | 29.2° | 85.3° |
| CAZ | CAT | OAF | HAF | 177.3° | 179.9° |
| OAF | CAT | CAZ | HAZ | 18.9° | 38.5° |
| OAC | CAT | CAZ | HAZ | 158.5° | 141.6° |
| OAC | CAT | OAF | HAF | 0.0° | 0.1° |
| HBB | NBB | CBA | HBA | 104.7° | 141.9° |
| HBB | NBB | CAZ | HAZ | 131.2° | 160.0° |
| HBA | CBA | CAO | HAO1 | 24.7° | 19.3° |
| HBA | CBA | CAO | HAO2 | 143.3° | 141.8° |
| HBA | CBA | CAY | HAY | 28.6° | 0.3° |
| HAZ | CAZ | CAQ | HAQ1 | 28.9° | 160.8° |
| HAZ | CAZ | CAQ | HAQ2 | 146.6° | 37.8° |
| HAO1 | CAO | CAL | HAL1 | 20.6° | 85.1° |
| HAO1 | CAO | CAL | HAL2 | 98.3° | 38.2° |
| HAO2 | CAO | CAL | HAL1 | 139.2° | 37.4° |
| HAO2 | CAO | CAL | HAL2 | 20.3° | 160.7° |
| HAY | CAY | CAN | HAN1 | 20.4° | 142.8° |
| HAY | CAY | CAN | HAN2 | 98.9° | 20.2° |
| HAY | CAY | CAQ | HAQ1 | 32.1° | 141.8° |
| HAY | CAY | CAQ | HAQ2 | 149.7° | 18.6° |
| HAL1 | CAL | CAN | HAN1 | 3.2° | 38.1° |
| HAL1 | CAL | CAN | HAN2 | 122.5° | 84.5° |
| HAL2 | CAL | CAN | HAN1 | 115.7° | 161.3° |
| HAL2 | CAL | CAN | HAN2 | 3.7° | 38.7° |
