MGO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAJ | PBE | sing | 1.64Å | 1.64Å | |
| PBE | OAD | sing | 1.66Å | 1.66Å | |
| PBE | OAI | doub | 1.51Å | 1.51Å | |
| PBE | OAS | sing | 1.66Å | 1.66Å | |
| OAS | PBG | sing | 1.61Å | 1.61Å | |
| PBG | OAL | sing | 1.61Å | 1.61Å | |
| PBG | OAF | doub | 1.48Å | 1.48Å | |
| PBG | OAT | sing | 1.57Å | 1.57Å | |
| OAT | PBF | sing | 1.59Å | 1.59Å | |
| PBF | OAK | sing | 1.64Å | 1.64Å | |
| PBF | OAE | doub | 1.49Å | 1.49Å | |
| PBF | O5' | sing | 1.61Å | 1.61Å | |
| O5' | C5' | sing | 1.42Å | 1.42Å | |
| C5' | C4' | sing | 1.51Å | 1.51Å | |
| C4' | O4' | sing | 1.44Å | 1.44Å | |
| C4' | C3' | sing | 1.53Å | 1.53Å | |
| O4' | C1' | sing | 1.48Å | 1.48Å | |
| C3' | O3' | sing | 1.40Å | 1.40Å | |
| C3' | C2' | sing | 1.51Å | 1.51Å | |
| C2' | O2' | sing | 1.42Å | 1.42Å | |
| C2' | C1' | sing | 1.52Å | 1.52Å | |
| C1' | NBC | sing | 1.52Å | 1.52Å | |
| NBC | CAN | sing | 1.36Å | 1.36Å | Aromatic |
| NBC | CAW | sing | 1.34Å | 1.34Å | Aromatic |
| CAN | NBD | doub | 1.35Å | 1.35Å | Aromatic |
| NBD | CAA | sing | 1.48Å | 1.48Å | |
| NBD | CAX | sing | 1.35Å | 1.35Å | Aromatic |
| CAX | CAW | doub | 1.41Å | 1.41Å | Aromatic |
| CAX | CAV | sing | 1.41Å | 1.41Å | |
| CAW | CAM | sing | 1.39Å | 1.39Å | |
| CAM | CAU | doub | 1.38Å | 1.38Å | |
| CAU | NAB | sing | 1.33Å | 1.33Å | |
| CAU | NAP | sing | 1.41Å | 1.41Å | |
| NAP | CAV | sing | 1.40Å | 1.40Å | |
| CAV | OAC | doub | 1.23Å | 1.23Å | |
| OAJ | HAJ | sing | 0.95Å | 0.95Å | |
| OAD | HAD | sing | 0.95Å | 0.95Å | |
| OAL | HAL | sing | 0.95Å | 0.95Å | |
| OAK | HAK | sing | 0.95Å | 0.95Å | |
| C5' | H51 | sing | 1.10Å | 1.10Å | |
| C5' | H52 | sing | 1.10Å | 1.10Å | |
| C4' | H4 | sing | 1.10Å | 1.10Å | |
| C3' | H3 | sing | 1.10Å | 1.10Å | |
| C1' | H1 | sing | 1.10Å | 1.10Å | |
| O3' | HA | sing | 0.95Å | 0.95Å | |
| C2' | H2 | sing | 1.10Å | 1.10Å | |
| O2' | HB | sing | 0.95Å | 0.95Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAA | HAA1 | sing | 1.10Å | 1.10Å | |
| CAA | HAA2 | sing | 1.10Å | 1.10Å | |
| CAA | HAA3 | sing | 1.10Å | 1.10Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| NAB | HAB1 | sing | 1.00Å | 1.00Å | |
| NAB | HAB2 | sing | 1.00Å | 1.00Å | |
| NAP | HAP | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAJ | PBE | OAD | 101.9° | 101.9° |
| OAJ | PBE | OAI | 112.0° | 112.0° |
| OAJ | PBE | OAS | 108.2° | 108.2° |
| PBE | OAJ | HAJ | 109.5° | 109.5° |
| OAD | PBE | OAI | 115.6° | 115.6° |
| OAD | PBE | OAS | 107.4° | 107.4° |
| PBE | OAD | HAD | 109.5° | 109.5° |
| OAI | PBE | OAS | 111.1° | 111.1° |
| PBE | OAS | PBG | 123.7° | 123.7° |
| OAS | PBG | OAL | 100.3° | 100.3° |
| OAS | PBG | OAF | 114.1° | 114.1° |
| OAS | PBG | OAT | 107.3° | 107.3° |
| OAL | PBG | OAF | 115.2° | 115.2° |
| OAL | PBG | OAT | 110.1° | 110.1° |
| PBG | OAL | HAL | 109.5° | 109.5° |
| OAF | PBG | OAT | 109.3° | 109.3° |
| PBG | OAT | PBF | 124.3° | 124.3° |
| OAT | PBF | OAK | 100.7° | 100.7° |
| OAT | PBF | OAE | 111.7° | 111.7° |
| OAT | PBF | O5' | 108.6° | 108.6° |
| OAK | PBF | OAE | 113.1° | 113.1° |
| OAK | PBF | O5' | 109.4° | 109.4° |
| PBF | OAK | HAK | 109.5° | 109.5° |
| OAE | PBF | O5' | 112.7° | 112.7° |
| PBF | O5' | C5' | 122.4° | 122.4° |
| O5' | C5' | C4' | 113.5° | 113.5° |
| O5' | C5' | H51 | 108.2° | 108.2° |
| O5' | C5' | H52 | 107.2° | 107.2° |
| C5' | C4' | O4' | 106.3° | 106.3° |
| C5' | C4' | C3' | 114.0° | 114.0° |
| C4' | C5' | H51 | 108.1° | 108.1° |
| C4' | C5' | H52 | 107.2° | 107.2° |
| C5' | C4' | H4 | 106.8° | 106.8° |
| O4' | C4' | C3' | 102.9° | 102.9° |
| C4' | O4' | C1' | 108.1° | 108.1° |
| O4' | C4' | H4 | 117.2° | 117.2° |
| C4' | C3' | O3' | 110.0° | 110.0° |
| C4' | C3' | C2' | 100.4° | 100.4° |
| C3' | C4' | H4 | 109.9° | 109.9° |
| C4' | C3' | H3 | 115.0° | 115.0° |
| O4' | C1' | C2' | 105.0° | 105.0° |
| O4' | C1' | NBC | 113.9° | 113.9° |
| O4' | C1' | H1 | 110.4° | 110.4° |
| O3' | C3' | C2' | 109.8° | 109.8° |
| O3' | C3' | H3 | 106.4° | 106.4° |
| C3' | O3' | HA | 109.5° | 109.5° |
| C3' | C2' | O2' | 110.7° | 110.7° |
| C3' | C2' | C1' | 99.6° | 99.6° |
| C2' | C3' | H3 | 115.2° | 115.2° |
| C3' | C2' | H2 | 114.1° | 114.1° |
| O2' | C2' | C1' | 106.5° | 106.5° |
| O2' | C2' | H2 | 107.9° | 107.9° |
| C2' | O2' | HB | 109.5° | 109.5° |
| C2' | C1' | NBC | 111.9° | 111.9° |
| C2' | C1' | H1 | 112.4° | 112.5° |
| C1' | C2' | H2 | 117.8° | 117.8° |
| C1' | NBC | CAN | 127.7° | 127.7° |
| C1' | NBC | CAW | 123.9° | 123.9° |
| NBC | C1' | H1 | 103.3° | 103.3° |
| CAN | NBC | CAW | 108.4° | 108.4° |
| NBC | CAN | NBD | 107.8° | 107.8° |
| NBC | CAN | HAN | 126.1° | 126.1° |
| NBC | CAW | CAX | 108.2° | 108.2° |
| NBC | CAW | CAM | 130.4° | 130.4° |
| CAN | NBD | CAA | 124.4° | 124.4° |
| CAN | NBD | CAX | 110.0° | 110.0° |
| NBD | CAN | HAN | 126.1° | 126.1° |
| CAA | NBD | CAX | 125.6° | 125.6° |
| NBD | CAA | HAA1 | 109.5° | 109.5° |
| NBD | CAA | HAA2 | 109.5° | 109.5° |
| NBD | CAA | HAA3 | 109.4° | 109.4° |
| NBD | CAX | CAW | 105.6° | 105.6° |
| NBD | CAX | CAV | 135.0° | 135.0° |
| CAW | CAX | CAV | 119.4° | 119.4° |
| CAX | CAW | CAM | 121.4° | 121.4° |
| CAX | CAV | NAP | 119.0° | 119.0° |
| CAX | CAV | OAC | 122.7° | 122.7° |
| CAW | CAM | CAU | 119.2° | 119.2° |
| CAW | CAM | HAM | 120.4° | 120.4° |
| CAM | CAU | NAB | 118.7° | 118.7° |
| CAM | CAU | NAP | 120.7° | 120.7° |
| CAU | CAM | HAM | 120.4° | 120.4° |
| NAB | CAU | NAP | 120.6° | 120.6° |
| CAU | NAB | HAB1 | 109.5° | 109.5° |
| CAU | NAB | HAB2 | 109.5° | 109.5° |
| CAU | NAP | CAV | 120.3° | 120.3° |
| CAU | NAP | HAP | 119.9° | 119.9° |
| NAP | CAV | OAC | 118.3° | 118.3° |
| CAV | NAP | HAP | 119.9° | 119.9° |
| H51 | C5' | H52 | 112.7° | 112.7° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.4° | 109.4° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| HAB1 | NAB | HAB2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAJ | PBE | OAD | OAI | 121.7° | 121.7° |
| OAJ | PBE | OAD | OAS | 113.6° | 113.6° |
| OAJ | PBE | OAI | OAS | 121.1° | 121.1° |
| OAJ | PBE | OAS | PBG | 17.3° | 17.3° |
| OAJ | PBE | OAD | HAD | 70.2° | 70.2° |
| OAD | PBE | OAI | OAS | 122.8° | 122.8° |
| OAD | PBE | OAS | PBG | 92.0° | 92.0° |
| OAD | PBE | OAJ | HAJ | 45.5° | 45.5° |
| OAI | PBE | OAS | PBG | 140.6° | 140.6° |
| OAI | PBE | OAJ | HAJ | 169.7° | 169.7° |
| OAI | PBE | OAD | HAD | 51.5° | 51.5° |
| PBE | OAS | PBG | OAL | 164.4° | 164.4° |
| PBE | OAS | PBG | OAF | 40.7° | 40.7° |
| PBE | OAS | PBG | OAT | 80.6° | 80.6° |
| OAS | PBE | OAJ | HAJ | 67.6° | 67.6° |
| OAS | PBE | OAD | HAD | 176.2° | 176.2° |
| OAS | PBG | OAL | OAF | 123.0° | 123.0° |
| OAS | PBG | OAL | OAT | 112.9° | 112.9° |
| OAS | PBG | OAF | OAT | 120.2° | 120.2° |
| OAS | PBG | OAT | PBF | 82.7° | 82.7° |
| OAS | PBG | OAL | HAL | 49.4° | 49.4° |
| OAL | PBG | OAF | OAT | 124.6° | 124.6° |
| OAL | PBG | OAT | PBF | 25.5° | 25.5° |
| OAF | PBG | OAT | PBF | 153.0° | 153.0° |
| OAF | PBG | OAL | HAL | 172.4° | 172.4° |
| PBG | OAT | PBF | OAK | 177.4° | 177.4° |
| PBG | OAT | PBF | OAE | 57.1° | 57.1° |
| PBG | OAT | PBF | O5' | 67.8° | 67.8° |
| OAT | PBG | OAL | HAL | 63.5° | 63.5° |
| OAT | PBF | OAK | OAE | 119.3° | 119.3° |
| OAT | PBF | OAK | O5' | 114.2° | 114.2° |
| OAT | PBF | OAE | O5' | 122.6° | 122.6° |
| OAT | PBF | O5' | C5' | 86.3° | 86.3° |
| OAT | PBF | OAK | HAK | 127.2° | 127.2° |
| OAK | PBF | OAE | O5' | 124.7° | 124.7° |
| OAK | PBF | O5' | C5' | 164.8° | 164.8° |
| OAE | PBF | O5' | C5' | 38.0° | 38.0° |
| OAE | PBF | OAK | HAK | 7.9° | 7.9° |
| PBF | O5' | C5' | C4' | 134.5° | 134.5° |
| O5' | PBF | OAK | HAK | 118.6° | 118.6° |
| PBF | O5' | C5' | H51 | 105.5° | 105.5° |
| PBF | O5' | C5' | H52 | 16.3° | 16.3° |
| O5' | C5' | C4' | H51 | 120.0° | 120.0° |
| O5' | C5' | C4' | H52 | 118.2° | 118.2° |
| O5' | C5' | C4' | O4' | 71.6° | 71.6° |
| O5' | C5' | C4' | C3' | 41.1° | 41.1° |
| O5' | C5' | H51 | H52 | 118.4° | 118.4° |
| O5' | C5' | C4' | H4 | 162.6° | 162.6° |
| C5' | C4' | O4' | C3' | 120.1° | 120.1° |
| C5' | C4' | O4' | H4 | 119.2° | 119.2° |
| C5' | C4' | C3' | H4 | 119.8° | 119.8° |
| C5' | C4' | O4' | C1' | 142.1° | 142.1° |
| C5' | C4' | C3' | O3' | 86.0° | 86.0° |
| C5' | C4' | C3' | C2' | 158.4° | 158.4° |
| C4' | C5' | H51 | H52 | 118.3° | 118.3° |
| C5' | C4' | C3' | H3 | 34.1° | 34.1° |
| O4' | C4' | C3' | H4 | 125.6° | 125.6° |
| O4' | C4' | C3' | O3' | 159.4° | 159.4° |
| O4' | C4' | C3' | C2' | 43.7° | 43.7° |
| C4' | O4' | C1' | C2' | 7.9° | 7.9° |
| C4' | O4' | C1' | NBC | 114.9° | 114.9° |
| O4' | C4' | C5' | H51 | 168.4° | 168.4° |
| O4' | C4' | C5' | H52 | 46.6° | 46.6° |
| O4' | C4' | C3' | H3 | 80.5° | 80.5° |
| C4' | O4' | C1' | H1 | 129.4° | 129.4° |
| C3' | C4' | O4' | C1' | 22.0° | 22.0° |
| C4' | C3' | O3' | C2' | 109.6° | 109.6° |
| C4' | C3' | O3' | H3 | 125.2° | 125.2° |
| C4' | C3' | C2' | H3 | 124.1° | 124.1° |
| C4' | C3' | C2' | O2' | 64.5° | 64.5° |
| C4' | C3' | C2' | C1' | 47.3° | 47.3° |
| C3' | C4' | C5' | H51 | 79.0° | 79.0° |
| C3' | C4' | C5' | H52 | 159.3° | 159.3° |
| C4' | C3' | O3' | HA | 161.1° | 161.0° |
| C4' | C3' | C2' | H2 | 173.6° | 173.6° |
| O4' | C1' | C2' | C3' | 34.7° | 34.7° |
| O4' | C1' | C2' | O2' | 80.3° | 80.3° |
| O4' | C1' | C2' | NBC | 124.1° | 124.1° |
| O4' | C1' | C2' | H1 | 120.1° | 120.1° |
| O4' | C1' | NBC | H1 | 119.8° | 119.8° |
| O4' | C1' | NBC | CAN | 12.0° | 12.0° |
| O4' | C1' | NBC | CAW | 166.5° | 166.5° |
| C1' | O4' | C4' | H4 | 98.7° | 98.7° |
| O4' | C1' | C2' | H2 | 158.5° | 158.5° |
| O3' | C3' | C2' | H3 | 120.0° | 120.0° |
| O3' | C3' | C2' | O2' | 51.4° | 51.4° |
| O3' | C3' | C2' | C1' | 163.1° | 163.1° |
| O3' | C3' | C4' | H4 | 33.9° | 33.9° |
| O3' | C3' | C2' | H2 | 70.5° | 70.5° |
| C3' | C2' | O2' | C1' | 107.3° | 107.3° |
| C3' | C2' | O2' | H2 | 125.4° | 125.4° |
| C3' | C2' | C1' | H2 | 123.8° | 123.8° |
| C3' | C2' | C1' | NBC | 89.4° | 89.4° |
| C2' | C3' | C4' | H4 | 81.8° | 81.8° |
| C3' | C2' | C1' | H1 | 154.8° | 154.8° |
| C2' | C3' | O3' | HA | 89.4° | 89.4° |
| C3' | C2' | O2' | HB | 124.4° | 124.4° |
| O2' | C2' | C1' | H2 | 121.2° | 121.2° |
| O2' | C2' | C1' | NBC | 155.6° | 155.6° |
| O2' | C2' | C3' | H3 | 171.4° | 171.4° |
| O2' | C2' | C1' | H1 | 39.8° | 39.8° |
| C2' | C1' | NBC | H1 | 121.2° | 121.2° |
| C2' | C1' | NBC | CAN | 107.0° | 107.0° |
| C2' | C1' | NBC | CAW | 74.5° | 74.5° |
| C1' | C2' | C3' | H3 | 76.8° | 76.8° |
| C1' | C2' | O2' | HB | 128.3° | 128.3° |
| C1' | NBC | CAN | CAW | 178.7° | 178.7° |
| C1' | NBC | CAN | NBD | 178.4° | 178.4° |
| C1' | NBC | CAW | CAX | 178.5° | 178.5° |
| C1' | NBC | CAW | CAM | 1.4° | 1.4° |
| NBC | C1' | C2' | H2 | 34.4° | 34.4° |
| C1' | NBC | CAN | HAN | 1.6° | 1.6° |
| NBC | CAN | NBD | HAN | 180.0° | 180.0° |
| NBC | CAN | NBD | CAA | 179.4° | 179.4° |
| NBC | CAN | NBD | CAX | 0.3° | 0.3° |
| CAN | NBC | CAW | CAX | 0.3° | 0.3° |
| CAN | NBC | CAW | CAM | 179.8° | 179.8° |
| CAN | NBC | C1' | H1 | 131.8° | 131.8° |
| CAW | NBC | CAN | NBD | 0.3° | 0.3° |
| NBC | CAW | CAX | NBD | 0.1° | 0.1° |
| NBC | CAW | CAX | CAM | 180.0° | 180.0° |
| NBC | CAW | CAX | CAV | 178.7° | 178.7° |
| NBC | CAW | CAM | CAU | 179.6° | 179.6° |
| CAW | NBC | C1' | H1 | 46.7° | 46.8° |
| CAW | NBC | CAN | HAN | 179.7° | 179.7° |
| NBC | CAW | CAM | HAM | 0.4° | 0.4° |
| CAN | NBD | CAA | CAX | 179.0° | 179.0° |
| CAN | NBD | CAX | CAW | 0.1° | 0.1° |
| CAN | NBD | CAX | CAV | 178.1° | 178.1° |
| CAN | NBD | CAA | HAA1 | 41.0° | 41.0° |
| CAN | NBD | CAA | HAA2 | 79.0° | 79.0° |
| CAN | NBD | CAA | HAA3 | 161.0° | 161.0° |
| CAA | NBD | CAX | CAW | 179.2° | 179.2° |
| CAA | NBD | CAX | CAV | 1.0° | 1.0° |
| CAA | NBD | CAN | HAN | 0.6° | 0.6° |
| NBD | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| NBD | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| NBD | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| NBD | CAX | CAW | CAV | 178.5° | 178.5° |
| NBD | CAX | CAW | CAM | 179.9° | 179.9° |
| NBD | CAX | CAV | NAP | 179.5° | 179.5° |
| NBD | CAX | CAV | OAC | 1.6° | 1.6° |
| CAX | NBD | CAN | HAN | 179.7° | 179.7° |
| CAX | NBD | CAA | HAA1 | 140.0° | 140.0° |
| CAX | NBD | CAA | HAA2 | 100.0° | 100.0° |
| CAX | NBD | CAA | HAA3 | 20.0° | 20.0° |
| CAX | CAW | CAM | CAU | 0.5° | 0.5° |
| CAW | CAX | CAV | NAP | 1.5° | 1.5° |
| CAW | CAX | CAV | OAC | 179.6° | 179.6° |
| CAX | CAW | CAM | HAM | 179.5° | 179.5° |
| CAV | CAX | CAW | CAM | 1.4° | 1.4° |
| CAX | CAV | NAP | CAU | 0.8° | 0.8° |
| CAX | CAV | NAP | OAC | 178.9° | 178.9° |
| CAX | CAV | NAP | HAP | 179.2° | 179.2° |
| CAW | CAM | CAU | HAM | 180.0° | 180.0° |
| CAW | CAM | CAU | NAB | 179.4° | 179.4° |
| CAW | CAM | CAU | NAP | 0.3° | 0.3° |
| CAM | CAU | NAB | NAP | 179.1° | 179.1° |
| CAM | CAU | NAP | CAV | 0.1° | 0.1° |
| CAM | CAU | NAB | HAB1 | 135.8° | 135.8° |
| CAM | CAU | NAB | HAB2 | 15.8° | 15.8° |
| CAM | CAU | NAP | HAP | 179.9° | 179.9° |
| NAB | CAU | NAP | CAV | 179.2° | 179.2° |
| NAB | CAU | CAM | HAM | 0.6° | 0.6° |
| CAU | NAB | HAB1 | HAB2 | 120.0° | 120.0° |
| NAB | CAU | NAP | HAP | 0.8° | 0.8° |
| CAU | NAP | CAV | HAP | 180.0° | 180.0° |
| CAU | NAP | CAV | OAC | 179.7° | 179.7° |
| NAP | CAU | CAM | HAM | 179.7° | 179.7° |
| NAP | CAU | NAB | HAB1 | 43.3° | 43.3° |
| NAP | CAU | NAB | HAB2 | 163.4° | 163.4° |
| OAC | CAV | NAP | HAP | 0.3° | 0.3° |
| H51 | C5' | C4' | H4 | 42.6° | 42.6° |
| H52 | C5' | C4' | H4 | 79.2° | 79.2° |
| H4 | C4' | C3' | H3 | 153.9° | 153.9° |
| H3 | C3' | O3' | HA | 35.9° | 35.9° |
| H3 | C3' | C2' | H2 | 49.5° | 49.5° |
| H1 | C1' | C2' | H2 | 81.4° | 81.4° |
| H2 | C2' | O2' | HB | 1.0° | 1.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
