2B5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA | C | sing | 1.51Å | 1.49Å | |
| C | O | doub | 1.21Å | 1.19Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| CBA | N | sing | 1.38Å | 1.36Å | Aromatic |
| CA | N | sing | 1.47Å | 1.52Å | |
| N | CAV | sing | 1.37Å | 1.34Å | Aromatic |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CA | HAA | sing | 1.09Å | 1.10Å | |
| OAQ | CAA | sing | 1.43Å | 1.43Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAA | HAAC | sing | 1.09Å | 1.10Å | |
| CAT | OAC | doub | 1.22Å | 1.26Å | |
| CAH | CAE | doub | 1.37Å | 1.41Å | Aromatic |
| CAF | CAE | sing | 1.39Å | 1.41Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAI | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | CAU | doub | 1.39Å | 1.39Å | Aromatic |
| CAG | CAJ | sing | 1.38Å | 1.41Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAX | CAH | sing | 1.40Å | 1.33Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAZ | CAI | sing | 1.39Å | 1.35Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | CBA | doub | 1.39Å | 1.38Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAU | CAK | sing | 1.38Å | 1.42Å | Aromatic |
| CAK | CAY | doub | 1.40Å | 1.38Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAY | CAL | sing | 1.47Å | 1.37Å | Aromatic |
| CAL | CAV | doub | 1.34Å | 1.37Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAW | CAM | doub | 1.36Å | 1.33Å | Aromatic |
| CAM | CAX | sing | 1.46Å | 1.35Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAV | CAN | sing | 1.51Å | 1.51Å | |
| CAN | NAP | sing | 1.46Å | 1.47Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HANA | sing | 1.09Å | 1.10Å | |
| NAP | CAT | sing | 1.35Å | 1.36Å | |
| NAP | HNAP | sing | 0.97Å | 1.00Å | |
| OAQ | CAU | sing | 1.36Å | 1.39Å | |
| CAW | OAR | sing | 1.35Å | 1.51Å | Aromatic |
| OAR | CAZ | sing | 1.35Å | 1.52Å | Aromatic |
| CAT | CAW | sing | 1.47Å | 1.36Å | |
| CAZ | CAX | doub | 1.41Å | 1.36Å | Aromatic |
| CBA | CAY | sing | 1.41Å | 1.36Å | Aromatic |
| OXT | HOXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | C | O | 117.5° | 120.0° |
| CA | C | OXT | 116.1° | 120.0° |
| C | CA | N | 121.6° | 109.5° |
| C | CA | HA | 105.6° | 109.5° |
| C | CA | HAA | 105.6° | 109.5° |
| O | C | OXT | 126.2° | 120.0° |
| C | OXT | HOXT | 109.5° | 117.0° |
| CBA | N | CA | 122.2° | 125.1° |
| CBA | N | CAV | 108.4° | 109.9° |
| N | CBA | CAJ | 131.5° | 133.4° |
| N | CBA | CAY | 107.6° | 107.1° |
| CA | N | CAV | 129.2° | 125.1° |
| N | CA | HA | 105.6° | 109.5° |
| N | CA | HAA | 105.6° | 109.5° |
| N | CAV | CAL | 109.2° | 109.9° |
| N | CAV | CAN | 121.8° | 125.0° |
| HA | CA | HAA | 113.0° | 109.5° |
| OAQ | CAA | HAAA | 109.5° | 109.5° |
| OAQ | CAA | HAAB | 109.5° | 109.4° |
| OAQ | CAA | HAAC | 109.5° | 109.5° |
| CAA | OAQ | CAU | 119.4° | 117.0° |
| HAAA | CAA | HAAB | 109.4° | 109.4° |
| HAAA | CAA | HAAC | 109.4° | 109.5° |
| HAAB | CAA | HAAC | 109.5° | 109.5° |
| OAC | CAT | NAP | 128.3° | 120.0° |
| OAC | CAT | CAW | 120.8° | 120.0° |
| CAH | CAE | CAF | 118.6° | 120.4° |
| CAH | CAE | HAE | 120.7° | 119.8° |
| CAE | CAH | CAX | 119.7° | 119.8° |
| CAE | CAH | HAH | 120.2° | 120.1° |
| CAF | CAE | HAE | 120.7° | 119.8° |
| CAE | CAF | CAI | 119.2° | 120.8° |
| CAE | CAF | HAF | 120.4° | 119.6° |
| CAI | CAF | HAF | 120.4° | 119.6° |
| CAF | CAI | CAZ | 119.2° | 119.9° |
| CAF | CAI | HAI | 120.4° | 120.1° |
| CAU | CAG | CAJ | 121.5° | 120.6° |
| CAU | CAG | HAG | 119.2° | 119.7° |
| CAG | CAU | CAK | 117.1° | 120.3° |
| CAG | CAU | OAQ | 118.5° | 119.9° |
| CAJ | CAG | HAG | 119.2° | 119.7° |
| CAG | CAJ | CBA | 118.9° | 120.0° |
| CAG | CAJ | HAJ | 120.5° | 120.0° |
| CAX | CAH | HAH | 120.2° | 120.1° |
| CAH | CAX | CAM | 127.7° | 134.2° |
| CAH | CAX | CAZ | 121.7° | 120.0° |
| CAZ | CAI | HAI | 120.4° | 120.1° |
| CAI | CAZ | OAR | 130.7° | 133.3° |
| CAI | CAZ | CAX | 121.5° | 119.2° |
| CBA | CAJ | HAJ | 120.6° | 120.0° |
| CAJ | CBA | CAY | 120.9° | 119.5° |
| CAU | CAK | CAY | 120.7° | 119.6° |
| CAU | CAK | HAK | 119.7° | 120.2° |
| CAK | CAU | OAQ | 124.4° | 119.8° |
| CAY | CAK | HAK | 119.6° | 120.2° |
| CAK | CAY | CAL | 130.9° | 133.9° |
| CAK | CAY | CBA | 120.8° | 120.0° |
| CAY | CAL | CAV | 106.4° | 107.0° |
| CAY | CAL | HAL | 126.8° | 126.5° |
| CAL | CAY | CBA | 108.3° | 106.0° |
| CAV | CAL | HAL | 126.8° | 126.4° |
| CAL | CAV | CAN | 128.9° | 125.1° |
| CAW | CAM | CAX | 112.5° | 106.1° |
| CAW | CAM | HAM | 123.7° | 127.0° |
| CAM | CAW | OAR | 108.2° | 109.7° |
| CAM | CAW | CAT | 125.3° | 125.1° |
| CAX | CAM | HAM | 123.7° | 127.0° |
| CAM | CAX | CAZ | 110.6° | 105.7° |
| CAV | CAN | NAP | 121.1° | 109.5° |
| CAV | CAN | HAN | 105.8° | 109.4° |
| CAV | CAN | HANA | 105.8° | 109.4° |
| NAP | CAN | HAN | 105.8° | 109.5° |
| NAP | CAN | HANA | 105.8° | 109.5° |
| CAN | NAP | CAT | 121.2° | 120.0° |
| CAN | NAP | HNAP | 119.4° | 120.0° |
| HAN | CAN | HANA | 112.9° | 109.5° |
| CAT | NAP | HNAP | 119.4° | 120.0° |
| NAP | CAT | CAW | 110.6° | 120.0° |
| CAW | OAR | CAZ | 100.9° | 110.9° |
| OAR | CAW | CAT | 126.4° | 125.1° |
| OAR | CAZ | CAX | 107.7° | 107.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | C | O | OXT | 174.6° | 179.7° |
| C | CA | N | CBA | 134.1° | 90.3° |
| C | CA | N | HA | 120.0° | 120.0° |
| C | CA | N | HAA | 120.0° | 120.0° |
| C | CA | N | CAV | 51.6° | 90.0° |
| C | CA | HA | HAA | 115.0° | 120.0° |
| CA | C | OXT | HOXT | 174.6° | 179.7° |
| O | C | CA | N | 22.9° | 0.0° |
| O | C | CA | HA | 97.1° | 119.9° |
| O | C | CA | HAA | 142.9° | 120.0° |
| O | C | OXT | HOXT | 0.0° | 0.0° |
| OXT | C | CA | N | 162.0° | 179.7° |
| OXT | C | CA | HA | 78.0° | 59.7° |
| OXT | C | CA | HAA | 42.0° | 60.3° |
| CBA | N | CA | CAV | 174.3° | 179.7° |
| CBA | N | CA | HA | 14.1° | 149.7° |
| CBA | N | CA | HAA | 105.9° | 29.7° |
| N | CBA | CAJ | CAG | 179.8° | 180.0° |
| N | CBA | CAJ | CAY | 179.1° | 180.0° |
| N | CBA | CAJ | HAJ | 0.2° | 0.0° |
| N | CBA | CAY | CAK | 179.3° | 179.9° |
| N | CBA | CAY | CAL | 0.7° | 0.2° |
| CBA | N | CAV | CAL | 1.6° | 0.3° |
| CBA | N | CAV | CAN | 177.8° | 179.8° |
| N | CA | HA | HAA | 115.0° | 120.0° |
| CA | N | CBA | CAJ | 4.9° | 0.3° |
| CA | N | CAV | CAL | 176.5° | 180.0° |
| CA | N | CAV | CAN | 7.3° | 0.1° |
| CA | N | CBA | CAY | 175.9° | 179.7° |
| CAV | N | CA | HA | 171.7° | 30.0° |
| CAV | N | CA | HAA | 68.4° | 150.0° |
| CAV | N | CBA | CAJ | 179.7° | 180.0° |
| N | CAV | CAL | CAY | 2.0° | 0.4° |
| N | CAV | CAL | CAN | 175.8° | 179.9° |
| N | CAV | CAL | HAL | 178.0° | 180.0° |
| N | CAV | CAN | NAP | 140.4° | 85.0° |
| N | CAV | CAN | HAN | 20.4° | 155.0° |
| N | CAV | CAN | HANA | 99.6° | 35.1° |
| CAV | N | CBA | CAY | 0.6° | 0.0° |
| OAQ | CAA | HAAA | HAAB | 120.0° | 119.9° |
| OAQ | CAA | HAAA | HAAC | 120.0° | 120.1° |
| OAQ | CAA | HAAB | HAAC | 120.0° | 120.0° |
| CAA | OAQ | CAU | CAG | 160.7° | 0.1° |
| CAA | OAQ | CAU | CAK | 19.2° | 179.9° |
| HAAA | CAA | HAAB | HAAC | 120.0° | 120.0° |
| HAAA | CAA | OAQ | CAU | 180.0° | 60.0° |
| HAAB | CAA | OAQ | CAU | 60.0° | 180.0° |
| HAAC | CAA | OAQ | CAU | 60.0° | 60.0° |
| OAC | CAT | CAW | CAM | 1.7° | 0.1° |
| OAC | CAT | NAP | CAN | 0.7° | 0.1° |
| OAC | CAT | NAP | CAW | 174.0° | 179.9° |
| OAC | CAT | NAP | HNAP | 179.3° | 180.0° |
| OAC | CAT | CAW | OAR | 178.2° | 179.9° |
| CAH | CAE | CAF | HAE | 180.0° | 179.8° |
| CAH | CAE | CAF | CAI | 2.4° | 0.2° |
| CAH | CAE | CAF | HAF | 177.6° | 179.8° |
| CAE | CAH | CAX | HAH | 180.0° | 180.0° |
| CAE | CAH | CAX | CAM | 178.8° | 179.9° |
| CAE | CAH | CAX | CAZ | 1.3° | 0.0° |
| CAE | CAF | CAI | HAF | 180.0° | 180.0° |
| CAF | CAE | CAH | CAX | 1.6° | 0.2° |
| CAF | CAE | CAH | HAH | 178.4° | 179.7° |
| CAE | CAF | CAI | CAZ | 2.8° | 0.1° |
| CAE | CAF | CAI | HAI | 177.2° | 179.9° |
| HAE | CAE | CAF | CAI | 177.6° | 180.0° |
| HAE | CAE | CAF | HAF | 2.3° | 0.0° |
| HAE | CAE | CAH | CAX | 178.4° | 179.9° |
| HAE | CAE | CAH | HAH | 1.6° | 0.1° |
| CAF | CAI | CAZ | HAI | 180.0° | 179.9° |
| CAF | CAI | CAZ | OAR | 179.4° | 180.0° |
| CAF | CAI | CAZ | CAX | 2.5° | 0.3° |
| HAF | CAF | CAI | CAZ | 177.2° | 180.0° |
| HAF | CAF | CAI | HAI | 2.8° | 0.1° |
| CAU | CAG | CAJ | HAG | 180.0° | 180.0° |
| CAU | CAG | CAJ | CBA | 0.3° | 0.0° |
| CAU | CAG | CAJ | HAJ | 179.8° | 179.9° |
| CAG | CAU | CAK | OAQ | 179.9° | 180.0° |
| CAG | CAU | CAK | CAY | 0.9° | 0.1° |
| CAG | CAU | CAK | HAK | 179.1° | 179.6° |
| CAG | CAJ | CBA | HAJ | 180.0° | 180.0° |
| CAJ | CAG | CAU | CAK | 1.2° | 0.0° |
| CAJ | CAG | CAU | OAQ | 178.7° | 180.0° |
| CAG | CAJ | CBA | CAY | 1.1° | 0.0° |
| HAG | CAG | CAJ | CBA | 179.7° | 180.0° |
| HAG | CAG | CAJ | HAJ | 0.2° | 0.0° |
| HAG | CAG | CAU | CAK | 178.8° | 180.0° |
| HAG | CAG | CAU | OAQ | 1.3° | 0.0° |
| CAH | CAX | CAZ | CAI | 1.8° | 0.3° |
| CAH | CAX | CAM | CAW | 179.2° | 180.0° |
| CAH | CAX | CAM | CAZ | 179.9° | 179.9° |
| CAH | CAX | CAM | HAM | 0.8° | 0.1° |
| CAH | CAX | CAZ | OAR | 179.3° | 179.9° |
| HAH | CAH | CAX | CAM | 1.2° | 0.0° |
| HAH | CAH | CAX | CAZ | 178.7° | 180.0° |
| CAI | CAZ | CAX | CAM | 178.3° | 179.7° |
| CAI | CAZ | OAR | CAW | 178.9° | 179.6° |
| CAI | CAZ | OAR | CAX | 177.2° | 179.8° |
| HAI | CAI | CAZ | OAR | 0.6° | 0.1° |
| HAI | CAI | CAZ | CAX | 177.5° | 179.8° |
| CAJ | CBA | CAY | CAK | 1.5° | 0.0° |
| CAJ | CBA | CAY | CAL | 178.6° | 179.7° |
| HAJ | CAJ | CBA | CAY | 178.9° | 180.0° |
| CAU | CAK | CAY | HAK | 180.0° | 179.7° |
| CAU | CAK | CAY | CAL | 179.7° | 179.7° |
| CAU | CAK | CAY | CBA | 0.4° | 0.1° |
| CAK | CAY | CAL | CBA | 179.9° | 179.6° |
| CAK | CAY | CAL | CAV | 178.3° | 180.0° |
| CAK | CAY | CAL | HAL | 1.7° | 0.4° |
| CAY | CAK | CAU | OAQ | 179.0° | 179.9° |
| HAK | CAK | CAY | CAL | 0.3° | 0.0° |
| HAK | CAK | CAU | OAQ | 1.0° | 0.4° |
| HAK | CAK | CAY | CBA | 179.6° | 179.6° |
| CAY | CAL | CAV | HAL | 180.0° | 179.6° |
| CAY | CAL | CAV | CAN | 177.8° | 179.6° |
| CAL | CAV | CAN | NAP | 44.2° | 94.9° |
| CAL | CAV | CAN | HAN | 164.3° | 25.0° |
| CAL | CAV | CAN | HANA | 75.8° | 145.0° |
| CAV | CAL | CAY | CBA | 1.6° | 0.4° |
| HAL | CAL | CAV | CAN | 2.2° | 0.1° |
| HAL | CAL | CAY | CBA | 178.4° | 180.0° |
| CAW | CAM | CAX | HAM | 180.0° | 179.9° |
| CAM | CAW | CAT | NAP | 172.9° | 180.0° |
| CAM | CAW | OAR | CAT | 177.0° | 179.9° |
| CAM | CAW | OAR | CAZ | 2.1° | 0.2° |
| CAW | CAM | CAX | CAZ | 0.8° | 0.0° |
| CAX | CAM | CAW | OAR | 1.9° | 0.1° |
| CAM | CAX | CAZ | OAR | 0.7° | 0.1° |
| CAX | CAM | CAW | CAT | 178.9° | 180.0° |
| HAM | CAM | CAW | OAR | 178.1° | 179.9° |
| HAM | CAM | CAW | CAT | 1.1° | 0.1° |
| HAM | CAM | CAX | CAZ | 179.3° | 180.0° |
| CAV | CAN | NAP | HAN | 120.0° | 119.9° |
| CAV | CAN | NAP | HANA | 120.0° | 120.0° |
| CAV | CAN | HAN | HANA | 115.2° | 119.9° |
| CAV | CAN | NAP | CAT | 131.4° | 179.9° |
| CAV | CAN | NAP | HNAP | 48.6° | 0.0° |
| NAP | CAN | HAN | HANA | 115.2° | 120.1° |
| CAN | NAP | CAT | HNAP | 180.0° | 180.0° |
| CAN | NAP | CAT | CAW | 173.3° | 180.0° |
| HAN | CAN | NAP | CAT | 108.6° | 60.0° |
| HAN | CAN | NAP | HNAP | 71.4° | 119.9° |
| HANA | CAN | NAP | CAT | 11.3° | 60.1° |
| HANA | CAN | NAP | HNAP | 168.6° | 120.0° |
| NAP | CAT | CAW | OAR | 3.6° | 0.1° |
| HNAP | NAP | CAT | CAW | 6.7° | 0.1° |
| CAW | OAR | CAZ | CAX | 1.7° | 0.2° |
| CAZ | OAR | CAW | CAT | 179.1° | 179.9° |
