2GB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OXT | C | doub | 1.21Å | 1.29Å | |
| OE2 | CD | doub | 1.21Å | 1.25Å | |
| CD | OE1 | sing | 1.34Å | 1.26Å | |
| CD | CG | sing | 1.51Å | 1.57Å | |
| C | O | sing | 1.34Å | 1.28Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| CG | CB | sing | 1.53Å | 1.57Å | |
| CB | CA | sing | 1.53Å | 1.62Å | |
| CA | N | sing | 1.47Å | 1.50Å | |
| OAU | PBA | doub | 1.48Å | 1.52Å | |
| CAK | CAL | doub | 1.38Å | 1.43Å | Aromatic |
| CAK | CAH | sing | 1.38Å | 1.42Å | Aromatic |
| N | PBA | sing | 1.68Å | 1.70Å | |
| CAL | CAI | sing | 1.39Å | 1.41Å | Aromatic |
| CAB | CAH | sing | 1.51Å | 1.62Å | |
| CAB | OAT | sing | 1.43Å | 1.63Å | |
| CAH | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| PBA | OAT | sing | 1.61Å | 1.56Å | |
| PBA | OAV | sing | 1.61Å | 1.54Å | |
| CAI | CAN | sing | 1.48Å | 1.42Å | |
| CAI | CAM | doub | 1.39Å | 1.40Å | Aromatic |
| CAP | CAN | doub | 1.39Å | 1.40Å | Aromatic |
| CAP | CAS | sing | 1.38Å | 1.41Å | Aromatic |
| CAJ | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAN | CAQ | sing | 1.39Å | 1.39Å | Aromatic |
| CAS | CAO | doub | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAR | doub | 1.38Å | 1.41Å | Aromatic |
| CAO | CAR | sing | 1.38Å | 1.40Å | Aromatic |
| N | H1 | sing | 1.01Å | 1.00Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| CB | H4 | sing | 1.09Å | 1.10Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CG | H6 | sing | 1.09Å | 1.10Å | |
| CG | H7 | sing | 1.09Å | 1.10Å | |
| CAP | H8 | sing | 1.08Å | 1.08Å | |
| CAS | H9 | sing | 1.08Å | 1.08Å | |
| CAO | H10 | sing | 1.08Å | 1.08Å | |
| CAR | H11 | sing | 1.08Å | 1.08Å | |
| CAQ | H12 | sing | 1.08Å | 1.08Å | |
| CAM | H13 | sing | 1.08Å | 1.08Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAL | H15 | sing | 1.08Å | 1.08Å | |
| CAK | H16 | sing | 1.08Å | 1.08Å | |
| CAB | H17 | sing | 1.09Å | 1.10Å | |
| CAB | H18 | sing | 1.09Å | 1.10Å | |
| OAV | H19 | sing | 0.97Å | 0.95Å | |
| OE1 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OXT | C | O | 125.7° | 120.0° |
| OXT | C | CA | 114.9° | 120.0° |
| OE2 | CD | OE1 | 125.4° | 120.0° |
| OE2 | CD | CG | 117.2° | 120.0° |
| OE1 | CD | CG | 117.4° | 120.0° |
| CD | OE1 | H20 | 109.5° | 117.0° |
| CD | CG | CB | 114.5° | 109.5° |
| CD | CG | H6 | 108.2° | 109.5° |
| CD | CG | H7 | 108.2° | 109.4° |
| O | C | CA | 119.3° | 120.0° |
| C | O | H3 | 109.5° | 117.0° |
| C | CA | CB | 108.1° | 109.5° |
| C | CA | N | 116.8° | 109.5° |
| C | CA | H2 | 107.4° | 109.5° |
| CG | CB | CA | 108.5° | 109.5° |
| CG | CB | H4 | 109.7° | 109.5° |
| CG | CB | H5 | 109.7° | 109.5° |
| CB | CG | H6 | 108.2° | 109.5° |
| CB | CG | H7 | 108.2° | 109.5° |
| CB | CA | N | 110.1° | 109.5° |
| CB | CA | H2 | 106.4° | 109.5° |
| CA | CB | H4 | 109.7° | 109.5° |
| CA | CB | H5 | 109.7° | 109.5° |
| CA | N | PBA | 115.4° | 111.0° |
| CA | N | H1 | 108.0° | 111.0° |
| N | CA | H2 | 107.7° | 109.5° |
| OAU | PBA | N | 106.5° | 109.5° |
| OAU | PBA | OAT | 108.7° | 109.5° |
| OAU | PBA | OAV | 109.8° | 109.5° |
| CAL | CAK | CAH | 122.5° | 120.1° |
| CAK | CAL | CAI | 120.1° | 119.9° |
| CAK | CAL | H15 | 120.0° | 120.0° |
| CAL | CAK | H16 | 118.7° | 119.9° |
| CAK | CAH | CAB | 126.3° | 119.9° |
| CAK | CAH | CAJ | 116.0° | 120.2° |
| CAH | CAK | H16 | 118.8° | 120.0° |
| N | PBA | OAT | 106.6° | 109.4° |
| N | PBA | OAV | 105.9° | 109.5° |
| PBA | N | H1 | 107.9° | 111.0° |
| CAL | CAI | CAN | 127.1° | 120.2° |
| CAL | CAI | CAM | 116.3° | 119.7° |
| CAI | CAL | H15 | 120.0° | 120.1° |
| CAH | CAB | OAT | 119.0° | 109.4° |
| CAB | CAH | CAJ | 117.6° | 119.9° |
| CAH | CAB | H17 | 107.0° | 109.5° |
| CAH | CAB | H18 | 107.0° | 109.5° |
| CAB | OAT | PBA | 118.5° | 123.0° |
| OAT | CAB | H17 | 107.0° | 109.5° |
| OAT | CAB | H18 | 107.0° | 109.5° |
| CAH | CAJ | CAM | 121.7° | 120.1° |
| CAH | CAJ | H14 | 119.1° | 119.9° |
| OAT | PBA | OAV | 118.5° | 109.4° |
| PBA | OAV | H19 | 109.5° | 114.1° |
| CAN | CAI | CAM | 116.5° | 120.1° |
| CAI | CAN | CAP | 124.4° | 120.1° |
| CAI | CAN | CAQ | 119.8° | 120.2° |
| CAI | CAM | CAJ | 123.4° | 119.9° |
| CAI | CAM | H13 | 118.3° | 120.1° |
| CAN | CAP | CAS | 122.6° | 119.9° |
| CAP | CAN | CAQ | 115.7° | 119.7° |
| CAN | CAP | H8 | 118.7° | 120.1° |
| CAP | CAS | CAO | 120.9° | 120.1° |
| CAS | CAP | H8 | 118.7° | 120.1° |
| CAP | CAS | H9 | 119.5° | 120.0° |
| CAJ | CAM | H13 | 118.3° | 120.1° |
| CAM | CAJ | H14 | 119.2° | 120.0° |
| CAN | CAQ | CAR | 122.7° | 119.9° |
| CAN | CAQ | H12 | 118.7° | 120.0° |
| CAS | CAO | CAR | 117.3° | 120.3° |
| CAO | CAS | H9 | 119.6° | 119.9° |
| CAS | CAO | H10 | 121.3° | 119.9° |
| CAQ | CAR | CAO | 120.7° | 120.1° |
| CAQ | CAR | H11 | 119.7° | 119.9° |
| CAR | CAQ | H12 | 118.7° | 120.1° |
| CAR | CAO | H10 | 121.4° | 119.9° |
| CAO | CAR | H11 | 119.7° | 120.0° |
| H4 | CB | H5 | 109.5° | 109.5° |
| H6 | CG | H7 | 109.4° | 109.5° |
| H17 | CAB | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OXT | C | O | CA | 176.4° | 180.0° |
| OXT | C | CA | CB | 78.3° | 120.0° |
| OXT | C | CA | N | 157.0° | 0.0° |
| OXT | C | CA | H2 | 36.1° | 120.0° |
| OXT | C | O | H3 | 0.0° | 0.0° |
| OE2 | CD | OE1 | CG | 178.0° | 180.0° |
| OE2 | CD | CG | CB | 17.1° | 0.0° |
| OE2 | CD | CG | H6 | 103.7° | 120.0° |
| OE2 | CD | CG | H7 | 137.9° | 120.0° |
| OE2 | CD | OE1 | H20 | 0.0° | 0.1° |
| OE1 | CD | CG | CB | 164.7° | 180.0° |
| OE1 | CD | CG | H6 | 74.6° | 60.0° |
| OE1 | CD | CG | H7 | 43.9° | 60.0° |
| CD | CG | CB | H6 | 120.8° | 120.0° |
| CD | CG | CB | H7 | 120.7° | 119.9° |
| CD | CG | CB | CA | 164.0° | 180.0° |
| CD | CG | CB | H4 | 76.1° | 60.0° |
| CD | CG | CB | H5 | 44.2° | 60.0° |
| CD | CG | H6 | H7 | 117.7° | 120.0° |
| CG | CD | OE1 | H20 | 178.0° | 180.0° |
| O | C | CA | CB | 98.5° | 60.0° |
| O | C | CA | N | 26.2° | 180.0° |
| O | C | CA | H2 | 147.1° | 60.0° |
| C | CA | CB | CG | 68.1° | 175.0° |
| C | CA | CB | N | 128.6° | 120.0° |
| C | CA | CB | H2 | 115.0° | 120.0° |
| C | CA | N | H2 | 120.8° | 120.0° |
| C | CA | N | PBA | 73.1° | 95.0° |
| C | CA | N | H1 | 47.7° | 28.9° |
| CA | C | O | H3 | 176.4° | 180.0° |
| C | CA | CB | H4 | 172.1° | 65.0° |
| C | CA | CB | H5 | 51.8° | 55.0° |
| CG | CB | CA | H4 | 119.9° | 120.0° |
| CG | CB | CA | H5 | 119.8° | 120.0° |
| CG | CB | CA | N | 60.6° | 65.0° |
| CG | CB | CA | H2 | 176.9° | 55.0° |
| CG | CB | H4 | H5 | 120.5° | 120.0° |
| CB | CG | H6 | H7 | 117.7° | 120.0° |
| CB | CA | N | H2 | 115.5° | 120.0° |
| CB | CA | N | PBA | 163.2° | 145.0° |
| CB | CA | N | H1 | 76.0° | 91.1° |
| CA | CB | H4 | H5 | 120.4° | 120.0° |
| CA | CB | CG | H6 | 43.2° | 60.0° |
| CA | CB | CG | H7 | 75.2° | 60.1° |
| CA | N | PBA | OAU | 18.5° | 180.0° |
| CA | N | PBA | H1 | 120.9° | 123.9° |
| CA | N | PBA | OAT | 134.5° | 60.0° |
| CA | N | PBA | OAV | 98.4° | 60.0° |
| N | CA | CB | H4 | 59.3° | 55.0° |
| N | CA | CB | H5 | 179.6° | 175.0° |
| OAU | PBA | N | OAT | 116.0° | 120.0° |
| OAU | PBA | N | OAV | 116.9° | 120.0° |
| OAU | PBA | OAT | CAB | 51.6° | 50.0° |
| OAU | PBA | OAT | OAV | 126.3° | 120.0° |
| OAU | PBA | N | H1 | 102.4° | 56.1° |
| OAU | PBA | OAV | H19 | 0.0° | 180.0° |
| CAL | CAK | CAH | H16 | 180.0° | 179.9° |
| CAK | CAL | CAI | H15 | 180.0° | 179.9° |
| CAL | CAK | CAH | CAB | 176.6° | 180.0° |
| CAL | CAK | CAH | CAJ | 1.4° | 0.3° |
| CAK | CAL | CAI | CAN | 178.5° | 180.0° |
| CAK | CAL | CAI | CAM | 1.6° | 0.2° |
| CAH | CAK | CAL | CAI | 0.9° | 0.1° |
| CAK | CAH | CAB | CAJ | 175.1° | 179.7° |
| CAK | CAH | CAB | OAT | 158.0° | 90.0° |
| CAK | CAH | CAJ | CAM | 3.0° | 0.3° |
| CAK | CAH | CAJ | H14 | 177.0° | 179.7° |
| CAH | CAK | CAL | H15 | 179.0° | 180.0° |
| CAK | CAH | CAB | H17 | 36.7° | 150.0° |
| CAK | CAH | CAB | H18 | 80.6° | 29.9° |
| N | PBA | OAT | CAB | 62.9° | 70.0° |
| N | PBA | OAT | OAV | 119.2° | 120.0° |
| PBA | N | CA | H2 | 47.6° | 25.0° |
| N | PBA | OAV | H19 | 114.6° | 59.9° |
| CAL | CAI | CAN | CAM | 176.9° | 179.8° |
| CAL | CAI | CAN | CAP | 6.4° | 0.2° |
| CAL | CAI | CAM | CAJ | 0.0° | 0.2° |
| CAL | CAI | CAN | CAQ | 176.7° | 179.7° |
| CAL | CAI | CAM | H13 | 180.0° | 179.7° |
| CAI | CAL | CAK | H16 | 179.1° | 180.0° |
| CAH | CAB | OAT | H17 | 121.3° | 120.0° |
| CAH | CAB | OAT | H18 | 121.4° | 120.0° |
| CAH | CAB | OAT | PBA | 130.8° | 180.0° |
| CAB | CAH | CAJ | CAM | 178.6° | 180.0° |
| CAB | CAH | CAJ | H14 | 1.4° | 0.1° |
| CAB | CAH | CAK | H16 | 3.4° | 0.1° |
| CAH | CAB | H17 | H18 | 115.7° | 120.0° |
| OAT | CAB | CAH | CAJ | 17.1° | 90.3° |
| CAB | OAT | PBA | OAV | 177.9° | 170.0° |
| OAT | CAB | H17 | H18 | 115.7° | 120.0° |
| CAH | CAJ | CAM | CAI | 2.4° | 0.1° |
| CAH | CAJ | CAM | H14 | 180.0° | 179.9° |
| CAH | CAJ | CAM | H13 | 177.6° | 180.0° |
| CAJ | CAH | CAK | H16 | 178.6° | 179.7° |
| CAJ | CAH | CAB | H17 | 138.5° | 29.7° |
| CAJ | CAH | CAB | H18 | 104.2° | 149.7° |
| OAT | PBA | N | H1 | 13.6° | 176.1° |
| PBA | OAT | CAB | H17 | 107.9° | 60.0° |
| PBA | OAT | CAB | H18 | 9.4° | 60.0° |
| OAT | PBA | OAV | H19 | 125.8° | 60.0° |
| OAV | PBA | N | H1 | 140.7° | 64.0° |
| CAI | CAN | CAP | CAQ | 177.0° | 180.0° |
| CAI | CAN | CAP | CAS | 178.4° | 180.0° |
| CAN | CAI | CAM | CAJ | 177.2° | 180.0° |
| CAI | CAN | CAQ | CAR | 179.8° | 179.9° |
| CAI | CAN | CAP | H8 | 1.6° | 0.2° |
| CAI | CAN | CAQ | H12 | 0.2° | 0.1° |
| CAN | CAI | CAM | H13 | 2.8° | 0.0° |
| CAN | CAI | CAL | H15 | 1.5° | 0.1° |
| CAM | CAI | CAN | CAP | 170.5° | 180.0° |
| CAI | CAM | CAJ | H13 | 180.0° | 180.0° |
| CAM | CAI | CAN | CAQ | 6.4° | 0.0° |
| CAI | CAM | CAJ | H14 | 177.6° | 180.0° |
| CAM | CAI | CAL | H15 | 178.4° | 179.7° |
| CAN | CAP | CAS | H8 | 180.0° | 179.8° |
| CAN | CAP | CAS | CAO | 0.2° | 0.0° |
| CAP | CAN | CAQ | CAR | 3.0° | 0.1° |
| CAN | CAP | CAS | H9 | 179.8° | 180.0° |
| CAP | CAN | CAQ | H12 | 177.0° | 179.9° |
| CAS | CAP | CAN | CAQ | 1.4° | 0.1° |
| CAP | CAS | CAO | H9 | 180.0° | 180.0° |
| CAP | CAS | CAO | CAR | 0.5° | 0.0° |
| CAP | CAS | CAO | H10 | 179.5° | 180.0° |
| CAN | CAQ | CAR | H12 | 180.0° | 179.8° |
| CAN | CAQ | CAR | CAO | 3.5° | 0.1° |
| CAQ | CAN | CAP | H8 | 178.6° | 179.7° |
| CAN | CAQ | CAR | H11 | 176.5° | 179.9° |
| CAS | CAO | CAR | CAQ | 2.1° | 0.1° |
| CAS | CAO | CAR | H10 | 180.0° | 180.0° |
| CAO | CAS | CAP | H8 | 179.8° | 179.8° |
| CAS | CAO | CAR | H11 | 177.9° | 179.9° |
| CAQ | CAR | CAO | H11 | 180.0° | 180.0° |
| CAQ | CAR | CAO | H10 | 177.9° | 180.0° |
| CAR | CAO | CAS | H9 | 179.5° | 180.0° |
| CAO | CAR | CAQ | H12 | 176.5° | 179.9° |
| H1 | N | CA | H2 | 168.5° | 148.9° |
| H2 | CA | CB | H4 | 57.1° | 175.0° |
| H2 | CA | CB | H5 | 63.2° | 65.0° |
| H4 | CB | CG | H6 | 163.1° | 180.0° |
| H4 | CB | CG | H7 | 44.6° | 59.9° |
| H5 | CB | CG | H6 | 76.6° | 60.0° |
| H5 | CB | CG | H7 | 164.9° | 179.9° |
| H8 | CAP | CAS | H9 | 0.2° | 0.2° |
| H9 | CAS | CAO | H10 | 0.5° | 0.0° |
| H10 | CAO | CAR | H11 | 2.1° | 0.0° |
| H11 | CAR | CAQ | H12 | 3.5° | 0.1° |
| H13 | CAM | CAJ | H14 | 2.4° | 0.0° |
| H15 | CAL | CAK | H16 | 0.9° | 0.1° |
