3HU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA | C | sing | 1.51Å | 1.54Å | |
| C | OXT | doub | 1.21Å | 1.26Å | |
| C | O | sing | 1.34Å | 1.25Å | |
| N | CA | sing | 1.47Å | 1.48Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| N | HNA | sing | 1.01Å | 1.00Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| NAZ | CB | sing | 1.46Å | 1.49Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| CAP | OAB | doub | 1.22Å | 1.25Å | |
| OAD | CAT | doub | 1.22Å | 1.23Å | |
| CAU | OAE | doub | 1.22Å | 1.23Å | |
| CAP | OAF | sing | 1.35Å | 1.24Å | |
| OAF | HOAF | sing | 0.97Å | 0.95Å | |
| CAH | CAI | doub | 1.34Å | 1.34Å | Aromatic |
| CAH | SAO | sing | 1.71Å | 1.70Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAR | sing | 1.37Å | 1.35Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | SAN | sing | 1.70Å | 1.67Å | Aromatic |
| CAJ | CAV | doub | 1.37Å | 1.34Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| SAN | CAK | sing | 1.75Å | 1.68Å | Aromatic |
| CAK | CAW | doub | 1.34Å | 1.34Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| NAY | CAL | sing | 1.46Å | 1.47Å | |
| CAR | CAL | sing | 1.51Å | 1.50Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| SAO | CAS | sing | 1.76Å | 1.63Å | Aromatic |
| CAS | CAP | sing | 1.46Å | 1.55Å | |
| CAR | CAS | doub | 1.37Å | 1.40Å | Aromatic |
| CAV | CAT | sing | 1.48Å | 1.38Å | |
| CAT | NAY | sing | 1.34Å | 1.38Å | |
| NAY | CAU | sing | 1.34Å | 1.40Å | |
| NAZ | CAU | sing | 1.34Å | 1.40Å | |
| CAV | CAW | sing | 1.46Å | 1.42Å | Aromatic |
| CAW | NAZ | sing | 1.41Å | 1.41Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | C | OXT | 117.2° | 120.0° |
| CA | C | O | 117.3° | 120.0° |
| C | CA | N | 109.9° | 109.5° |
| C | CA | CB | 111.6° | 109.5° |
| C | CA | HA | 107.4° | 109.5° |
| OXT | C | O | 125.2° | 120.0° |
| C | O | HO | 109.5° | 117.0° |
| CA | N | HN | 109.5° | 111.0° |
| CA | N | HNA | 109.5° | 111.0° |
| N | CA | CB | 108.6° | 109.5° |
| N | CA | HA | 110.5° | 109.5° |
| HN | N | HNA | 109.5° | 111.0° |
| CB | CA | HA | 108.8° | 109.5° |
| CA | CB | NAZ | 110.5° | 109.5° |
| CA | CB | HB | 109.1° | 109.5° |
| CA | CB | HBA | 109.1° | 109.4° |
| NAZ | CB | HB | 109.1° | 109.5° |
| NAZ | CB | HBA | 109.1° | 109.5° |
| CB | NAZ | CAU | 117.5° | 119.6° |
| CB | NAZ | CAW | 122.0° | 119.7° |
| HB | CB | HBA | 109.8° | 109.5° |
| OAB | CAP | OAF | 123.2° | 120.0° |
| OAB | CAP | CAS | 121.0° | 120.0° |
| OAD | CAT | CAV | 119.2° | 120.6° |
| OAD | CAT | NAY | 119.3° | 120.6° |
| OAE | CAU | NAY | 121.1° | 118.3° |
| OAE | CAU | NAZ | 119.4° | 118.3° |
| CAP | OAF | HOAF | 109.5° | 117.0° |
| OAF | CAP | CAS | 115.8° | 120.0° |
| CAI | CAH | SAO | 106.8° | 111.0° |
| CAI | CAH | HAH | 126.6° | 124.5° |
| CAH | CAI | CAR | 115.0° | 115.1° |
| CAH | CAI | HAI | 122.5° | 122.5° |
| SAO | CAH | HAH | 126.6° | 124.5° |
| CAH | SAO | CAS | 97.0° | 91.5° |
| CAR | CAI | HAI | 122.5° | 122.4° |
| CAI | CAR | CAL | 125.1° | 123.4° |
| CAI | CAR | CAS | 114.4° | 113.3° |
| SAN | CAJ | CAV | 106.5° | 111.4° |
| SAN | CAJ | HAJ | 126.8° | 124.3° |
| CAJ | SAN | CAK | 97.7° | 92.5° |
| CAV | CAJ | HAJ | 126.8° | 124.3° |
| CAJ | CAV | CAT | 125.3° | 130.2° |
| CAJ | CAV | CAW | 115.4° | 112.6° |
| SAN | CAK | CAW | 107.1° | 111.0° |
| SAN | CAK | HAK | 126.4° | 124.5° |
| CAW | CAK | HAK | 126.4° | 124.5° |
| CAK | CAW | CAV | 113.3° | 112.5° |
| CAK | CAW | NAZ | 127.6° | 129.9° |
| NAY | CAL | CAR | 117.3° | 109.5° |
| NAY | CAL | HAL | 106.9° | 109.5° |
| NAY | CAL | HALA | 106.9° | 109.4° |
| CAL | NAY | CAT | 116.1° | 118.9° |
| CAL | NAY | CAU | 123.5° | 118.9° |
| CAR | CAL | HAL | 106.9° | 109.5° |
| CAR | CAL | HALA | 106.9° | 109.5° |
| CAL | CAR | CAS | 120.4° | 123.4° |
| HAL | CAL | HALA | 111.9° | 109.5° |
| SAO | CAS | CAP | 124.0° | 125.4° |
| SAO | CAS | CAR | 106.8° | 109.1° |
| CAP | CAS | CAR | 129.2° | 125.5° |
| CAV | CAT | NAY | 121.5° | 118.9° |
| CAT | CAV | CAW | 119.3° | 117.2° |
| CAT | NAY | CAU | 120.2° | 122.2° |
| NAY | CAU | NAZ | 119.5° | 123.4° |
| CAU | NAZ | CAW | 120.4° | 120.7° |
| CAV | CAW | NAZ | 119.1° | 117.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | C | OXT | O | 173.8° | 179.8° |
| C | CA | N | CB | 122.3° | 120.0° |
| C | CA | N | HA | 118.4° | 120.0° |
| C | CA | N | HN | 180.0° | 60.0° |
| C | CA | N | HNA | 60.0° | 176.1° |
| CA | C | O | HO | 173.8° | 179.7° |
| C | CA | CB | HA | 118.4° | 120.0° |
| C | CA | CB | NAZ | 176.8° | 175.0° |
| C | CA | CB | HB | 63.2° | 55.0° |
| C | CA | CB | HBA | 56.8° | 65.0° |
| OXT | C | CA | N | 172.1° | 20.0° |
| OXT | C | O | HO | 0.0° | 0.2° |
| OXT | C | CA | CB | 67.4° | 100.0° |
| OXT | C | CA | HA | 51.8° | 140.1° |
| O | C | CA | N | 2.2° | 159.8° |
| O | C | CA | CB | 118.3° | 80.2° |
| O | C | CA | HA | 122.4° | 39.8° |
| CA | N | HN | HNA | 120.0° | 123.9° |
| N | CA | CB | HA | 120.3° | 120.0° |
| N | CA | CB | NAZ | 61.9° | 55.0° |
| N | CA | CB | HB | 58.0° | 65.0° |
| N | CA | CB | HBA | 178.1° | 175.0° |
| HN | N | CA | CB | 57.7° | 59.9° |
| HN | N | CA | HA | 61.6° | 179.9° |
| HNA | N | CA | CB | 177.7° | 63.9° |
| HNA | N | CA | HA | 58.4° | 56.1° |
| CA | CB | NAZ | HB | 120.0° | 120.0° |
| CA | CB | NAZ | HBA | 120.0° | 120.0° |
| CA | CB | HB | HBA | 119.6° | 120.0° |
| CA | CB | NAZ | CAU | 67.0° | 90.0° |
| CA | CB | NAZ | CAW | 111.5° | 90.0° |
| HA | CA | CB | NAZ | 58.4° | 65.0° |
| HA | CA | CB | HB | 178.4° | 175.0° |
| HA | CA | CB | HBA | 61.6° | 55.0° |
| NAZ | CB | HB | HBA | 119.5° | 120.0° |
| CB | NAZ | CAU | OAE | 0.8° | 0.0° |
| CB | NAZ | CAW | CAK | 0.2° | 0.1° |
| CB | NAZ | CAU | NAY | 179.2° | 180.0° |
| CB | NAZ | CAU | CAW | 178.6° | 179.9° |
| CB | NAZ | CAW | CAV | 179.8° | 180.0° |
| HB | CB | NAZ | CAU | 173.0° | 150.1° |
| HB | CB | NAZ | CAW | 8.5° | 30.0° |
| HBA | CB | NAZ | CAU | 53.0° | 30.0° |
| HBA | CB | NAZ | CAW | 128.5° | 150.1° |
| OAB | CAP | OAF | CAS | 179.7° | 180.0° |
| OAB | CAP | OAF | HOAF | 0.0° | 0.0° |
| OAB | CAP | CAS | SAO | 176.6° | 174.5° |
| OAB | CAP | CAS | CAR | 0.9° | 5.6° |
| OAD | CAT | CAV | CAJ | 0.7° | 0.0° |
| OAD | CAT | NAY | CAL | 3.0° | 0.0° |
| OAD | CAT | CAV | NAY | 179.3° | 180.0° |
| OAD | CAT | NAY | CAU | 179.3° | 180.0° |
| OAD | CAT | CAV | CAW | 179.7° | 180.0° |
| OAE | CAU | NAY | CAL | 3.2° | 0.0° |
| OAE | CAU | NAY | CAT | 179.3° | 180.0° |
| OAE | CAU | NAY | NAZ | 178.4° | 180.0° |
| OAE | CAU | NAZ | CAW | 179.3° | 180.0° |
| OAF | CAP | CAS | SAO | 3.7° | 5.5° |
| OAF | CAP | CAS | CAR | 178.8° | 174.5° |
| HOAF | OAF | CAP | CAS | 179.7° | 180.0° |
| CAI | CAH | SAO | HAH | 180.0° | 179.8° |
| CAH | CAI | CAR | HAI | 180.0° | 180.0° |
| CAH | CAI | CAR | CAL | 179.4° | 180.0° |
| CAI | CAH | SAO | CAS | 0.0° | 0.0° |
| CAH | CAI | CAR | CAS | 0.0° | 0.0° |
| SAO | CAH | CAI | CAR | 0.0° | 0.0° |
| SAO | CAH | CAI | HAI | 180.0° | 180.0° |
| CAH | SAO | CAS | CAP | 178.0° | 180.0° |
| CAH | SAO | CAS | CAR | 0.0° | 0.0° |
| HAH | CAH | CAI | CAR | 180.0° | 179.8° |
| HAH | CAH | CAI | HAI | 0.0° | 0.3° |
| HAH | CAH | SAO | CAS | 180.0° | 179.8° |
| CAI | CAR | CAL | NAY | 18.1° | 5.3° |
| CAI | CAR | CAL | CAS | 179.3° | 180.0° |
| CAI | CAR | CAL | HAL | 138.1° | 114.7° |
| CAI | CAR | CAL | HALA | 101.9° | 125.3° |
| CAI | CAR | CAS | SAO | 0.0° | 0.0° |
| CAI | CAR | CAS | CAP | 177.8° | 180.0° |
| HAI | CAI | CAR | CAL | 0.6° | 0.1° |
| HAI | CAI | CAR | CAS | 180.0° | 180.0° |
| SAN | CAJ | CAV | HAJ | 180.0° | 179.7° |
| CAJ | SAN | CAK | CAW | 0.2° | 0.0° |
| CAJ | SAN | CAK | HAK | 179.9° | 180.0° |
| SAN | CAJ | CAV | CAT | 179.5° | 180.0° |
| SAN | CAJ | CAV | CAW | 0.2° | 0.0° |
| CAV | CAJ | SAN | CAK | 0.2° | 0.0° |
| CAJ | CAV | CAW | CAK | 0.1° | 0.0° |
| CAJ | CAV | CAT | CAW | 179.6° | 180.0° |
| CAJ | CAV | CAT | NAY | 180.0° | 180.0° |
| CAJ | CAV | CAW | NAZ | 180.0° | 180.0° |
| HAJ | CAJ | SAN | CAK | 179.8° | 179.7° |
| HAJ | CAJ | CAV | CAT | 0.5° | 0.3° |
| HAJ | CAJ | CAV | CAW | 179.8° | 179.7° |
| SAN | CAK | CAW | HAK | 180.0° | 180.0° |
| SAN | CAK | CAW | CAV | 0.1° | 0.0° |
| SAN | CAK | CAW | NAZ | 179.8° | 180.0° |
| CAK | CAW | CAV | CAT | 179.6° | 180.0° |
| CAK | CAW | NAZ | CAU | 178.7° | 180.0° |
| CAK | CAW | CAV | NAZ | 179.9° | 180.0° |
| HAK | CAK | CAW | CAV | 179.9° | 180.0° |
| HAK | CAK | CAW | NAZ | 0.1° | 0.0° |
| NAY | CAL | CAR | HAL | 120.0° | 120.0° |
| NAY | CAL | CAR | HALA | 120.0° | 120.0° |
| NAY | CAL | HAL | HALA | 116.8° | 119.9° |
| NAY | CAL | CAR | CAS | 162.5° | 174.7° |
| CAL | NAY | CAT | CAV | 177.8° | 180.0° |
| CAL | NAY | CAT | CAU | 176.4° | 179.9° |
| CAL | NAY | CAU | NAZ | 178.4° | 180.0° |
| CAR | CAL | HAL | HALA | 116.8° | 120.0° |
| CAL | CAR | CAS | SAO | 179.4° | 180.0° |
| CAL | CAR | CAS | CAP | 1.6° | 0.1° |
| CAR | CAL | NAY | CAT | 114.1° | 94.2° |
| CAR | CAL | NAY | CAU | 69.7° | 85.8° |
| HAL | CAL | CAR | CAS | 42.6° | 65.3° |
| HAL | CAL | NAY | CAT | 125.9° | 25.8° |
| HAL | CAL | NAY | CAU | 50.3° | 154.2° |
| HALA | CAL | CAR | CAS | 77.5° | 54.7° |
| HALA | CAL | NAY | CAT | 5.9° | 145.8° |
| HALA | CAL | NAY | CAU | 170.3° | 34.3° |
| SAO | CAS | CAP | CAR | 177.5° | 179.9° |
| CAV | CAT | NAY | CAU | 1.4° | 0.1° |
| CAT | CAV | CAW | NAZ | 0.3° | 0.0° |
| CAT | NAY | CAU | NAZ | 2.3° | 0.0° |
| NAY | CAT | CAV | CAW | 0.4° | 0.0° |
| NAY | CAU | NAZ | CAW | 2.2° | 0.0° |
| CAU | NAZ | CAW | CAV | 1.3° | 0.1° |
