BWS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.19Å | |
| OXT | C | sing | 1.34Å | 1.19Å | |
| C | CA | sing | 1.51Å | 1.51Å | |
| CA | N | sing | 1.47Å | 1.45Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CAG | CB | sing | 1.53Å | 1.51Å | |
| CAG | CAH | sing | 1.51Å | 1.51Å | |
| NAJ | CAH | sing | 1.35Å | 1.30Å | |
| NAJ | CAK | sing | 1.46Å | 1.44Å | |
| OAP | CAO | doub | 1.21Å | 1.19Å | |
| CAL | CAK | sing | 1.53Å | 1.52Å | |
| CAH | OAI | doub | 1.21Å | 1.18Å | |
| CAK | CAO | sing | 1.51Å | 1.50Å | |
| CAO | NAQ | sing | 1.35Å | 1.31Å | |
| NAQ | CAR | sing | 1.46Å | 1.44Å | |
| CAR | CAS | sing | 1.51Å | 1.51Å | |
| CAS | OAT | doub | 1.21Å | 1.24Å | |
| CAS | OAU | sing | 1.34Å | 1.23Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | H4 | sing | 1.09Å | 1.10Å | |
| CB | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| OXT | H7 | sing | 0.97Å | 0.95Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAR | H14 | sing | 1.09Å | 1.10Å | |
| CAR | H15 | sing | 1.09Å | 1.10Å | |
| NAJ | H16 | sing | 0.97Å | 1.00Å | |
| NAQ | H17 | sing | 0.97Å | 1.00Å | |
| OAU | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | OXT | 120.0° | 120.0° |
| O | C | CA | 121.1° | 120.0° |
| OXT | C | CA | 118.9° | 120.0° |
| C | OXT | H7 | 109.5° | 117.0° |
| C | CA | N | 109.3° | 109.5° |
| C | CA | CB | 114.9° | 109.4° |
| C | CA | H4 | 108.8° | 109.5° |
| N | CA | CB | 105.8° | 109.5° |
| CA | N | H1 | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | H4 | 109.5° | 109.4° |
| CA | CB | CAG | 109.7° | 109.4° |
| CB | CA | H4 | 108.4° | 109.5° |
| CA | CB | H5 | 109.4° | 109.5° |
| CA | CB | H6 | 109.4° | 109.5° |
| CB | CAG | CAH | 113.0° | 109.5° |
| CAG | CB | H5 | 109.4° | 109.5° |
| CAG | CB | H6 | 109.4° | 109.5° |
| CB | CAG | H8 | 108.6° | 109.5° |
| CB | CAG | H9 | 108.6° | 109.5° |
| CAG | CAH | NAJ | 115.9° | 120.0° |
| CAG | CAH | OAI | 120.6° | 120.0° |
| CAH | CAG | H8 | 108.6° | 109.4° |
| CAH | CAG | H9 | 108.6° | 109.5° |
| CAH | NAJ | CAK | 123.8° | 119.9° |
| NAJ | CAH | OAI | 123.6° | 120.0° |
| CAH | NAJ | H16 | 118.1° | 120.0° |
| NAJ | CAK | CAL | 107.9° | 109.4° |
| NAJ | CAK | CAO | 111.2° | 109.4° |
| NAJ | CAK | H10 | 110.4° | 109.5° |
| CAK | NAJ | H16 | 118.1° | 120.1° |
| OAP | CAO | CAK | 121.4° | 120.0° |
| OAP | CAO | NAQ | 126.5° | 120.0° |
| CAL | CAK | CAO | 108.3° | 109.5° |
| CAL | CAK | H10 | 109.3° | 109.5° |
| CAK | CAL | H11 | 109.5° | 109.5° |
| CAK | CAL | H12 | 109.5° | 109.4° |
| CAK | CAL | H13 | 109.5° | 109.5° |
| CAK | CAO | NAQ | 112.1° | 120.0° |
| CAO | CAK | H10 | 109.6° | 109.5° |
| CAO | NAQ | CAR | 120.4° | 120.0° |
| CAO | NAQ | H17 | 119.8° | 120.0° |
| NAQ | CAR | CAS | 114.4° | 109.5° |
| NAQ | CAR | H14 | 108.2° | 109.5° |
| NAQ | CAR | H15 | 108.2° | 109.5° |
| CAR | NAQ | H17 | 119.8° | 120.0° |
| CAR | CAS | OAT | 121.8° | 120.0° |
| CAR | CAS | OAU | 115.0° | 120.0° |
| CAS | CAR | H14 | 108.2° | 109.4° |
| CAS | CAR | H15 | 108.2° | 109.5° |
| OAT | CAS | OAU | 123.2° | 120.0° |
| CAS | OAU | H18 | 109.5° | 117.0° |
| H1 | N | H2 | 109.5° | 111.0° |
| H5 | CB | H6 | 109.5° | 109.5° |
| H8 | CAG | H9 | 109.4° | 109.5° |
| H11 | CAL | H12 | 109.4° | 109.4° |
| H11 | CAL | H13 | 109.5° | 109.5° |
| H12 | CAL | H13 | 109.5° | 109.5° |
| H14 | CAR | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | OXT | CA | 178.6° | 180.0° |
| O | C | CA | N | 148.4° | 20.0° |
| O | C | CA | CB | 92.8° | 100.0° |
| O | C | CA | H4 | 28.9° | 139.9° |
| O | C | OXT | H7 | 0.0° | 0.0° |
| OXT | C | CA | N | 30.2° | 160.0° |
| OXT | C | CA | CB | 88.6° | 80.0° |
| OXT | C | CA | H4 | 149.7° | 40.1° |
| C | CA | N | CB | 124.3° | 120.0° |
| C | CA | N | H4 | 119.0° | 120.0° |
| C | CA | CB | H4 | 121.9° | 120.0° |
| C | CA | CB | CAG | 63.6° | 175.0° |
| C | CA | N | H1 | 180.0° | 64.0° |
| C | CA | N | H2 | 60.0° | 60.0° |
| C | CA | CB | H5 | 176.4° | 65.0° |
| C | CA | CB | H6 | 56.4° | 55.0° |
| CA | C | OXT | H7 | 178.6° | 180.0° |
| N | CA | CB | H4 | 117.4° | 120.0° |
| N | CA | CB | CAG | 175.7° | 65.0° |
| CA | N | H1 | H2 | 120.0° | 124.0° |
| N | CA | CB | H5 | 55.7° | 55.0° |
| N | CA | CB | H6 | 64.3° | 175.0° |
| CA | CB | CAG | H5 | 120.0° | 120.0° |
| CA | CB | CAG | H6 | 120.0° | 120.0° |
| CA | CB | CAG | CAH | 176.2° | 180.0° |
| CB | CA | N | H1 | 55.7° | 176.0° |
| CB | CA | N | H2 | 175.7° | 59.9° |
| CA | CB | H5 | H6 | 119.9° | 120.0° |
| CA | CB | CAG | H8 | 63.2° | 60.0° |
| CA | CB | CAG | H9 | 55.7° | 60.0° |
| CB | CAG | CAH | H8 | 120.5° | 120.0° |
| CB | CAG | CAH | H9 | 120.6° | 120.0° |
| CB | CAG | CAH | NAJ | 173.3° | 180.0° |
| CB | CAG | CAH | OAI | 7.8° | 0.0° |
| CAG | CB | CA | H4 | 58.3° | 55.0° |
| CAG | CB | H5 | H6 | 119.9° | 120.0° |
| CB | CAG | H8 | H9 | 118.4° | 120.0° |
| CAG | CAH | NAJ | OAI | 178.9° | 179.9° |
| CAG | CAH | NAJ | CAK | 175.7° | 180.0° |
| CAH | CAG | CB | H5 | 56.2° | 60.0° |
| CAH | CAG | CB | H6 | 63.8° | 60.0° |
| CAH | CAG | H8 | H9 | 118.4° | 120.0° |
| CAG | CAH | NAJ | H16 | 4.3° | 0.1° |
| CAH | NAJ | CAK | H16 | 180.0° | 180.0° |
| CAH | NAJ | CAK | CAL | 127.8° | 85.0° |
| CAH | NAJ | CAK | CAO | 113.5° | 155.0° |
| NAJ | CAH | CAG | H8 | 52.8° | 60.0° |
| NAJ | CAH | CAG | H9 | 66.2° | 60.0° |
| CAH | NAJ | CAK | H10 | 8.4° | 35.0° |
| NAJ | CAK | CAO | OAP | 48.5° | 0.1° |
| NAJ | CAK | CAL | CAO | 120.5° | 119.9° |
| NAJ | CAK | CAL | H10 | 120.1° | 120.1° |
| CAK | NAJ | CAH | OAI | 3.2° | 0.0° |
| NAJ | CAK | CAO | H10 | 122.4° | 120.1° |
| NAJ | CAK | CAO | NAQ | 135.4° | 180.0° |
| NAJ | CAK | CAL | H11 | 180.0° | 60.0° |
| NAJ | CAK | CAL | H12 | 60.0° | 180.0° |
| NAJ | CAK | CAL | H13 | 60.0° | 60.1° |
| OAP | CAO | CAK | CAL | 69.9° | 120.0° |
| OAP | CAO | CAK | NAQ | 176.1° | 180.0° |
| OAP | CAO | NAQ | CAR | 9.5° | 0.0° |
| OAP | CAO | CAK | H10 | 170.9° | 120.0° |
| OAP | CAO | NAQ | H17 | 170.5° | 180.0° |
| CAL | CAK | CAO | H10 | 119.2° | 120.0° |
| CAL | CAK | CAO | NAQ | 106.2° | 60.0° |
| CAK | CAL | H11 | H12 | 120.0° | 120.0° |
| CAK | CAL | H11 | H13 | 120.0° | 120.0° |
| CAK | CAL | H12 | H13 | 120.0° | 120.0° |
| CAL | CAK | NAJ | H16 | 52.2° | 95.0° |
| OAI | CAH | CAG | H8 | 128.3° | 120.1° |
| OAI | CAH | CAG | H9 | 112.7° | 120.0° |
| OAI | CAH | NAJ | H16 | 176.9° | 180.0° |
| CAK | CAO | NAQ | CAR | 174.6° | 180.0° |
| CAO | CAK | CAL | H11 | 59.5° | 59.9° |
| CAO | CAK | CAL | H12 | 179.5° | 60.0° |
| CAO | CAK | CAL | H13 | 60.5° | 180.0° |
| CAO | CAK | NAJ | H16 | 66.5° | 25.0° |
| CAK | CAO | NAQ | H17 | 5.4° | 0.0° |
| CAO | NAQ | CAR | H17 | 180.0° | 180.0° |
| CAO | NAQ | CAR | CAS | 112.4° | 180.0° |
| NAQ | CAO | CAK | H10 | 13.0° | 60.0° |
| CAO | NAQ | CAR | H14 | 126.8° | 60.0° |
| CAO | NAQ | CAR | H15 | 8.3° | 60.0° |
| NAQ | CAR | CAS | H14 | 120.7° | 120.0° |
| NAQ | CAR | CAS | H15 | 120.7° | 120.0° |
| NAQ | CAR | CAS | OAT | 12.3° | 0.0° |
| NAQ | CAR | CAS | OAU | 168.3° | 180.0° |
| NAQ | CAR | H14 | H15 | 117.8° | 120.0° |
| CAR | CAS | OAT | OAU | 179.4° | 180.0° |
| CAS | CAR | H14 | H15 | 117.7° | 119.9° |
| CAS | CAR | NAQ | H17 | 67.6° | 0.0° |
| CAR | CAS | OAU | H18 | 179.5° | 179.9° |
| OAT | CAS | CAR | H14 | 133.0° | 120.0° |
| OAT | CAS | CAR | H15 | 108.4° | 120.0° |
| OAT | CAS | OAU | H18 | 0.0° | 0.0° |
| OAU | CAS | CAR | H14 | 47.5° | 60.0° |
| OAU | CAS | CAR | H15 | 71.0° | 59.9° |
| H1 | N | CA | H4 | 61.0° | 56.0° |
| H2 | N | CA | H4 | 59.0° | 180.0° |
| H4 | CA | CB | H5 | 61.7° | 175.0° |
| H4 | CA | CB | H6 | 178.3° | 65.0° |
| H5 | CB | CAG | H8 | 176.7° | 180.0° |
| H5 | CB | CAG | H9 | 64.3° | 60.0° |
| H6 | CB | CAG | H8 | 56.8° | 60.0° |
| H6 | CB | CAG | H9 | 175.7° | 180.0° |
| H10 | CAK | CAL | H11 | 59.9° | 179.9° |
| H10 | CAK | CAL | H12 | 60.1° | 60.0° |
| H10 | CAK | CAL | H13 | 179.9° | 60.0° |
| H10 | CAK | NAJ | H16 | 171.6° | 145.0° |
| H11 | CAL | H12 | H13 | 120.0° | 120.0° |
| H14 | CAR | NAQ | H17 | 53.2° | 120.0° |
| H15 | CAR | NAQ | H17 | 171.7° | 120.0° |
