UHF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.22Å | |
| C | CA | sing | 1.51Å | 1.54Å | |
| C | CAY | sing | 1.51Å | 1.52Å | |
| N | CA | sing | 1.46Å | 1.46Å | |
| N | CAT | sing | 1.35Å | 1.32Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CB | CG1 | sing | 1.53Å | 1.52Å | |
| CB | CG2 | sing | 1.53Å | 1.52Å | |
| CAA | CAM | sing | 1.53Å | 1.51Å | |
| CAB | CAV | sing | 1.51Å | 1.38Å | |
| OAE | CAI | doub | 1.21Å | 1.22Å | |
| OAF | CAT | doub | 1.22Å | 1.22Å | |
| OAH | NBA | sing | 1.42Å | 1.33Å | |
| CAI | NBA | sing | 1.35Å | 1.35Å | |
| CAJ | CAK | doub | 1.38Å | 1.38Å | Aromatic |
| CAJ | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | CAW | sing | 1.39Å | 1.38Å | Aromatic |
| CAL | NAQ | sing | 1.32Å | 1.39Å | Aromatic |
| CAL | CAV | doub | 1.38Å | 1.38Å | Aromatic |
| CAM | CAN | sing | 1.53Å | 1.51Å | |
| CAN | CAO | sing | 1.53Å | 1.52Å | |
| CAO | CAY | sing | 1.53Å | 1.53Å | |
| CAP | CAY | sing | 1.53Å | 1.52Å | |
| CAP | NBA | sing | 1.47Å | 1.45Å | |
| NAQ | CAW | doub | 1.32Å | 1.33Å | Aromatic |
| NAR | CAT | sing | 1.35Å | 1.33Å | |
| NAR | CAW | sing | 1.39Å | 1.31Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| OAH | HOAH | sing | 0.97Å | 0.95Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| CAO | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAOA | sing | 1.09Å | 1.10Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å | |
| NAR | HNAR | sing | 0.97Å | 1.00Å | |
| CAY | HAY | sing | 1.09Å | 1.10Å | |
| CG1 | HG1 | sing | 1.09Å | 1.10Å | |
| CG1 | HG1A | sing | 1.09Å | 1.10Å | |
| CG1 | HG1B | sing | 1.09Å | 1.10Å | |
| CG2 | HG2 | sing | 1.09Å | 1.10Å | |
| CG2 | HG2A | sing | 1.09Å | 1.10Å | |
| CG2 | HG2B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 122.6° | 120.0° |
| O | C | CAY | 121.1° | 120.0° |
| CA | C | CAY | 116.3° | 120.0° |
| C | CA | N | 109.4° | 109.4° |
| C | CA | CB | 109.4° | 109.5° |
| C | CA | HA | 108.8° | 109.5° |
| C | CAY | CAO | 111.1° | 109.4° |
| C | CAY | CAP | 108.6° | 109.5° |
| C | CAY | HAY | 109.0° | 109.5° |
| CA | N | CAT | 122.6° | 120.0° |
| N | CA | CB | 107.4° | 109.5° |
| CA | N | HN | 118.7° | 120.1° |
| N | CA | HA | 110.8° | 109.4° |
| N | CAT | OAF | 120.9° | 120.0° |
| N | CAT | NAR | 117.3° | 120.0° |
| CAT | N | HN | 118.7° | 119.9° |
| CA | CB | CG1 | 108.3° | 109.4° |
| CA | CB | CG2 | 108.8° | 109.5° |
| CB | CA | HA | 110.9° | 109.5° |
| CA | CB | HB | 110.5° | 109.4° |
| CG1 | CB | CG2 | 108.8° | 109.5° |
| CG1 | CB | HB | 110.4° | 109.5° |
| CB | CG1 | HG1 | 109.5° | 109.5° |
| CB | CG1 | HG1A | 109.5° | 109.4° |
| CB | CG1 | HG1B | 109.5° | 109.5° |
| CG2 | CB | HB | 110.0° | 109.5° |
| CB | CG2 | HG2 | 109.5° | 109.5° |
| CB | CG2 | HG2A | 109.5° | 109.5° |
| CB | CG2 | HG2B | 109.5° | 109.4° |
| CAA | CAM | CAN | 107.9° | 109.5° |
| CAM | CAA | HAA | 109.5° | 109.4° |
| CAM | CAA | HAAA | 109.4° | 109.5° |
| CAM | CAA | HAAB | 109.4° | 109.5° |
| CAA | CAM | HAM | 110.0° | 109.4° |
| CAA | CAM | HAMA | 110.0° | 109.4° |
| CAB | CAV | CAJ | 121.0° | 120.3° |
| CAB | CAV | CAL | 119.6° | 120.4° |
| CAV | CAB | HAB | 109.5° | 109.4° |
| CAV | CAB | HABA | 109.5° | 109.4° |
| CAV | CAB | HABB | 109.4° | 109.5° |
| OAE | CAI | NBA | 127.8° | 120.0° |
| OAE | CAI | HAI | 116.1° | 120.0° |
| OAF | CAT | NAR | 121.8° | 120.0° |
| OAH | NBA | CAI | 121.6° | 120.0° |
| OAH | NBA | CAP | 115.9° | 120.0° |
| NBA | OAH | HOAH | 109.5° | 114.0° |
| CAI | NBA | CAP | 122.4° | 120.0° |
| NBA | CAI | HAI | 116.1° | 120.0° |
| CAK | CAJ | CAV | 119.9° | 118.5° |
| CAJ | CAK | CAW | 119.5° | 119.1° |
| CAK | CAJ | HAJ | 120.1° | 120.8° |
| CAJ | CAK | HAK | 120.3° | 120.4° |
| CAJ | CAV | CAL | 119.4° | 119.3° |
| CAV | CAJ | HAJ | 120.1° | 120.7° |
| CAK | CAW | NAQ | 120.6° | 120.6° |
| CAK | CAW | NAR | 121.7° | 119.7° |
| CAW | CAK | HAK | 120.3° | 120.4° |
| NAQ | CAL | CAV | 119.4° | 120.8° |
| CAL | NAQ | CAW | 121.2° | 121.6° |
| NAQ | CAL | HAL | 120.3° | 119.6° |
| CAV | CAL | HAL | 120.3° | 119.6° |
| CAM | CAN | CAO | 109.4° | 109.4° |
| CAN | CAM | HAM | 110.0° | 109.5° |
| CAN | CAM | HAMA | 110.0° | 109.5° |
| CAM | CAN | HAN | 109.5° | 109.5° |
| CAM | CAN | HANA | 109.5° | 109.5° |
| CAN | CAO | CAY | 110.2° | 109.4° |
| CAO | CAN | HAN | 109.5° | 109.5° |
| CAO | CAN | HANA | 109.5° | 109.5° |
| CAN | CAO | HAO | 109.2° | 109.4° |
| CAN | CAO | HAOA | 109.2° | 109.5° |
| CAO | CAY | CAP | 109.4° | 109.5° |
| CAY | CAO | HAO | 109.2° | 109.5° |
| CAY | CAO | HAOA | 109.2° | 109.5° |
| CAO | CAY | HAY | 108.1° | 109.4° |
| CAY | CAP | NBA | 108.0° | 109.5° |
| CAY | CAP | HAP | 110.0° | 109.5° |
| CAY | CAP | HAPA | 109.9° | 109.5° |
| CAP | CAY | HAY | 110.7° | 109.5° |
| NBA | CAP | HAP | 110.0° | 109.5° |
| NBA | CAP | HAPA | 110.0° | 109.5° |
| NAQ | CAW | NAR | 117.7° | 119.7° |
| CAT | NAR | CAW | 118.2° | 120.0° |
| CAT | NAR | HNAR | 120.9° | 120.0° |
| CAW | NAR | HNAR | 120.9° | 120.0° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAB | CAB | HABA | 109.4° | 109.4° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| HAM | CAM | HAMA | 109.0° | 109.5° |
| HAN | CAN | HANA | 109.5° | 109.5° |
| HAO | CAO | HAOA | 109.7° | 109.5° |
| HAP | CAP | HAPA | 109.0° | 109.4° |
| HG1 | CG1 | HG1A | 109.5° | 109.4° |
| HG1 | CG1 | HG1B | 109.4° | 109.5° |
| HG1A | CG1 | HG1B | 109.5° | 109.4° |
| HG2 | CG2 | HG2A | 109.5° | 109.5° |
| HG2 | CG2 | HG2B | 109.5° | 109.5° |
| HG2A | CG2 | HG2B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | CAY | 178.3° | 179.6° |
| O | C | CA | N | 21.9° | 104.7° |
| O | C | CA | CB | 139.3° | 15.3° |
| O | C | CAY | CAO | 69.6° | 30.8° |
| O | C | CAY | CAP | 50.8° | 89.2° |
| O | C | CA | HA | 99.4° | 135.3° |
| O | C | CAY | HAY | 171.4° | 150.7° |
| C | CA | N | CB | 118.7° | 120.0° |
| C | CA | N | HA | 120.1° | 119.9° |
| C | CA | N | CAT | 76.5° | 155.0° |
| C | CA | CB | HA | 120.1° | 120.0° |
| C | CA | CB | CG1 | 78.7° | 64.6° |
| C | CA | CB | CG2 | 163.3° | 175.4° |
| CA | C | CAY | CAO | 112.1° | 149.6° |
| CA | C | CAY | CAP | 127.6° | 90.4° |
| C | CA | N | HN | 103.5° | 25.0° |
| C | CA | CB | HB | 42.4° | 55.4° |
| CA | C | CAY | HAY | 7.0° | 29.6° |
| CAY | C | CA | N | 156.4° | 75.6° |
| CAY | C | CA | CB | 39.0° | 164.4° |
| C | CAY | CAO | CAN | 42.5° | 176.0° |
| C | CAY | CAO | CAP | 119.9° | 120.0° |
| C | CAY | CAO | HAY | 119.5° | 119.9° |
| C | CAY | CAP | HAY | 119.5° | 120.0° |
| C | CAY | CAP | NBA | 171.3° | 56.0° |
| CAY | C | CA | HA | 82.3° | 44.3° |
| C | CAY | CAO | HAO | 77.5° | 56.0° |
| C | CAY | CAO | HAOA | 162.5° | 64.1° |
| C | CAY | CAP | HAP | 68.7° | 176.0° |
| C | CAY | CAP | HAPA | 51.3° | 64.0° |
| CA | N | CAT | HN | 180.0° | 180.0° |
| N | CA | CB | HA | 121.2° | 120.0° |
| N | CA | CB | CG1 | 40.0° | 175.4° |
| N | CA | CB | CG2 | 78.0° | 55.4° |
| CA | N | CAT | OAF | 1.3° | 0.0° |
| CA | N | CAT | NAR | 178.9° | 180.0° |
| N | CA | CB | HB | 161.1° | 64.6° |
| CAT | N | CA | CB | 164.8° | 85.0° |
| N | CAT | OAF | NAR | 179.7° | 179.9° |
| N | CAT | NAR | CAW | 178.5° | 174.3° |
| CAT | N | CA | HA | 43.5° | 35.0° |
| N | CAT | NAR | HNAR | 1.5° | 5.7° |
| CA | CB | CG1 | CG2 | 118.1° | 120.0° |
| CA | CB | CG1 | HB | 121.1° | 120.0° |
| CA | CB | CG2 | HB | 121.1° | 120.0° |
| CB | CA | N | HN | 15.2° | 95.0° |
| CA | CB | CG1 | HG1 | 180.0° | 54.4° |
| CA | CB | CG1 | HG1A | 60.0° | 174.4° |
| CA | CB | CG1 | HG1B | 60.0° | 65.6° |
| CA | CB | CG2 | HG2 | 180.0° | 60.0° |
| CA | CB | CG2 | HG2A | 60.0° | 180.0° |
| CA | CB | CG2 | HG2B | 60.0° | 60.0° |
| CG1 | CB | CG2 | HB | 121.1° | 120.0° |
| CG1 | CB | CA | HA | 161.2° | 55.4° |
| CB | CG1 | HG1 | HG1A | 120.0° | 120.0° |
| CB | CG1 | HG1 | HG1B | 120.0° | 120.1° |
| CB | CG1 | HG1A | HG1B | 120.0° | 120.0° |
| CG1 | CB | CG2 | HG2 | 62.2° | 180.0° |
| CG1 | CB | CG2 | HG2A | 177.7° | 60.0° |
| CG1 | CB | CG2 | HG2B | 57.8° | 60.0° |
| CG2 | CB | CA | HA | 43.2° | 64.6° |
| CG2 | CB | CG1 | HG1 | 61.9° | 65.6° |
| CG2 | CB | CG1 | HG1A | 58.1° | 54.4° |
| CG2 | CB | CG1 | HG1B | 178.1° | 174.3° |
| CB | CG2 | HG2 | HG2A | 120.0° | 120.0° |
| CB | CG2 | HG2 | HG2B | 120.0° | 120.0° |
| CB | CG2 | HG2A | HG2B | 120.0° | 119.9° |
| CAA | CAM | CAN | HAM | 120.0° | 120.0° |
| CAA | CAM | CAN | HAMA | 120.0° | 120.0° |
| CAA | CAM | CAN | CAO | 175.1° | 180.0° |
| CAM | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAM | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAM | CAA | HAAA | HAAB | 120.0° | 120.1° |
| CAA | CAM | HAM | HAMA | 120.7° | 120.0° |
| CAA | CAM | CAN | HAN | 55.1° | 60.0° |
| CAA | CAM | CAN | HANA | 65.0° | 60.0° |
| CAB | CAV | CAJ | CAK | 180.0° | 180.0° |
| CAB | CAV | CAJ | CAL | 179.9° | 179.9° |
| CAB | CAV | CAL | NAQ | 179.9° | 179.9° |
| CAV | CAB | HAB | HABA | 120.0° | 119.9° |
| CAV | CAB | HAB | HABB | 120.0° | 120.0° |
| CAV | CAB | HABA | HABB | 120.0° | 120.1° |
| CAB | CAV | CAJ | HAJ | 0.0° | 0.2° |
| CAB | CAV | CAL | HAL | 0.1° | 0.1° |
| OAE | CAI | NBA | OAH | 0.7° | 0.0° |
| OAE | CAI | NBA | HAI | 180.0° | 180.0° |
| OAE | CAI | NBA | CAP | 179.6° | 180.0° |
| OAF | CAT | NAR | CAW | 1.8° | 5.8° |
| OAF | CAT | N | HN | 178.7° | 180.0° |
| OAF | CAT | NAR | HNAR | 178.3° | 174.3° |
| OAH | NBA | CAI | CAP | 178.9° | 180.0° |
| OAH | NBA | CAP | CAY | 93.6° | 99.7° |
| OAH | NBA | CAI | HAI | 179.3° | 180.0° |
| OAH | NBA | CAP | HAP | 26.4° | 140.2° |
| OAH | NBA | CAP | HAPA | 146.4° | 20.3° |
| CAI | NBA | CAP | CAY | 85.4° | 80.3° |
| CAI | NBA | OAH | HOAH | 0.3° | 180.0° |
| CAI | NBA | CAP | HAP | 154.6° | 39.7° |
| CAI | NBA | CAP | HAPA | 34.6° | 159.7° |
| CAK | CAJ | CAV | HAJ | 180.0° | 179.8° |
| CAJ | CAK | CAW | HAK | 180.0° | 180.0° |
| CAK | CAJ | CAV | CAL | 0.1° | 0.1° |
| CAJ | CAK | CAW | NAQ | 0.3° | 0.1° |
| CAJ | CAK | CAW | NAR | 179.7° | 180.0° |
| CAV | CAJ | CAK | CAW | 0.1° | 0.1° |
| CAJ | CAV | CAL | NAQ | 0.0° | 0.1° |
| CAJ | CAV | CAB | HAB | 90.0° | 90.1° |
| CAJ | CAV | CAB | HABA | 150.1° | 150.0° |
| CAJ | CAV | CAB | HABB | 30.0° | 29.9° |
| CAV | CAJ | CAK | HAK | 179.9° | 179.9° |
| CAJ | CAV | CAL | HAL | 180.0° | 180.0° |
| CAK | CAW | NAQ | CAL | 0.4° | 0.0° |
| CAK | CAW | NAQ | NAR | 179.5° | 180.0° |
| CAK | CAW | NAR | CAT | 44.9° | 174.8° |
| CAW | CAK | CAJ | HAJ | 179.9° | 179.7° |
| CAK | CAW | NAR | HNAR | 135.1° | 5.3° |
| NAQ | CAL | CAV | HAL | 180.0° | 179.9° |
| CAL | NAQ | CAW | NAR | 179.8° | 180.0° |
| CAV | CAL | NAQ | CAW | 0.2° | 0.0° |
| CAL | CAV | CAB | HAB | 90.0° | 90.0° |
| CAL | CAV | CAB | HABA | 30.0° | 29.9° |
| CAL | CAV | CAB | HABB | 150.0° | 150.0° |
| CAL | CAV | CAJ | HAJ | 179.9° | 179.7° |
| CAM | CAN | CAO | HAN | 120.0° | 120.1° |
| CAM | CAN | CAO | HANA | 120.0° | 120.0° |
| CAM | CAN | CAO | CAY | 158.7° | 175.7° |
| CAN | CAM | CAA | HAA | 180.0° | 60.0° |
| CAN | CAM | CAA | HAAA | 60.0° | 180.0° |
| CAN | CAM | CAA | HAAB | 60.0° | 60.0° |
| CAN | CAM | HAM | HAMA | 120.6° | 120.0° |
| CAM | CAN | HAN | HANA | 120.0° | 120.0° |
| CAM | CAN | CAO | HAO | 81.3° | 55.7° |
| CAM | CAN | CAO | HAOA | 38.7° | 64.3° |
| CAN | CAO | CAY | HAO | 120.0° | 120.0° |
| CAN | CAO | CAY | HAOA | 120.0° | 120.0° |
| CAN | CAO | CAY | CAP | 162.4° | 64.0° |
| CAO | CAN | CAM | HAM | 64.9° | 60.0° |
| CAO | CAN | CAM | HAMA | 55.1° | 60.0° |
| CAO | CAN | HAN | HANA | 120.0° | 120.0° |
| CAN | CAO | HAO | HAOA | 119.7° | 120.0° |
| CAN | CAO | CAY | HAY | 77.1° | 56.0° |
| CAO | CAY | CAP | HAY | 119.0° | 120.0° |
| CAO | CAY | CAP | NBA | 49.8° | 64.0° |
| CAY | CAO | CAN | HAN | 38.7° | 64.2° |
| CAY | CAO | CAN | HANA | 81.3° | 55.7° |
| CAY | CAO | HAO | HAOA | 119.7° | 120.0° |
| CAO | CAY | CAP | HAP | 169.9° | 56.0° |
| CAO | CAY | CAP | HAPA | 70.1° | 176.0° |
| CAY | CAP | NBA | HAP | 120.0° | 120.1° |
| CAY | CAP | NBA | HAPA | 120.0° | 120.0° |
| CAP | CAY | CAO | HAO | 42.4° | 176.0° |
| CAP | CAY | CAO | HAOA | 77.6° | 56.0° |
| CAY | CAP | HAP | HAPA | 120.6° | 120.0° |
| CAP | NBA | OAH | HOAH | 179.2° | 0.0° |
| CAP | NBA | CAI | HAI | 0.4° | 0.0° |
| NBA | CAP | HAP | HAPA | 120.6° | 120.0° |
| NBA | CAP | CAY | HAY | 69.2° | 176.0° |
| NAQ | CAW | NAR | CAT | 134.6° | 5.2° |
| NAQ | CAW | CAK | HAK | 179.7° | 180.0° |
| CAW | NAQ | CAL | HAL | 179.8° | 180.0° |
| NAQ | CAW | NAR | HNAR | 45.4° | 174.7° |
| CAT | NAR | CAW | HNAR | 180.0° | 179.9° |
| NAR | CAT | N | HN | 1.1° | 0.1° |
| NAR | CAW | CAK | HAK | 0.3° | 0.0° |
| HN | N | CA | HA | 136.5° | 144.9° |
| HA | CA | CB | HB | 77.7° | 175.4° |
| HB | CB | CG1 | HG1 | 58.9° | 174.3° |
| HB | CB | CG1 | HG1A | 178.9° | 65.7° |
| HB | CB | CG1 | HG1B | 61.1° | 54.3° |
| HB | CB | CG2 | HG2 | 58.8° | 60.0° |
| HB | CB | CG2 | HG2A | 61.2° | 60.0° |
| HB | CB | CG2 | HG2B | 178.9° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAM | HAM | 60.0° | 180.0° |
| HAA | CAA | CAM | HAMA | 60.0° | 60.0° |
| HAAA | CAA | CAM | HAM | 60.0° | 60.0° |
| HAAA | CAA | CAM | HAMA | 180.0° | 60.0° |
| HAAB | CAA | CAM | HAM | 180.0° | 60.1° |
| HAAB | CAA | CAM | HAMA | 60.0° | 180.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAJ | CAJ | CAK | HAK | 0.1° | 0.3° |
| HAM | CAM | CAN | HAN | 175.1° | 180.0° |
| HAM | CAM | CAN | HANA | 55.1° | 60.0° |
| HAMA | CAM | CAN | HAN | 64.9° | 60.0° |
| HAMA | CAM | CAN | HANA | 175.1° | 180.0° |
| HAN | CAN | CAO | HAO | 158.7° | 175.8° |
| HAN | CAN | CAO | HAOA | 81.3° | 55.7° |
| HANA | CAN | CAO | HAO | 38.7° | 64.3° |
| HANA | CAN | CAO | HAOA | 158.7° | 175.7° |
| HAO | CAO | CAY | HAY | 162.9° | 63.9° |
| HAOA | CAO | CAY | HAY | 42.9° | 176.0° |
| HAP | CAP | CAY | HAY | 50.8° | 64.0° |
| HAPA | CAP | CAY | HAY | 170.8° | 56.0° |
| HG1 | CG1 | HG1A | HG1B | 120.0° | 120.0° |
| HG2 | CG2 | HG2A | HG2B | 120.0° | 120.1° |
