41K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | CAE | doub | 1.21Å | 1.24Å | |
| CAB | CAF | sing | 1.53Å | 1.53Å | |
| SAK | CAF | sing | 1.83Å | 1.80Å | |
| SAK | CB | sing | 1.84Å | 1.78Å | |
| CAE | CAF | sing | 1.51Å | 1.53Å | |
| CAE | OAA | sing | 1.34Å | 1.25Å | |
| CAF | N | sing | 1.48Å | 1.49Å | |
| CB | CA | sing | 1.55Å | 1.56Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| C | O | doub | 1.21Å | 1.25Å | |
| C | OXT | sing | 1.34Å | 1.26Å | |
| OAA | H1 | sing | 0.97Å | 0.95Å | |
| CAB | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CB | H8 | sing | 1.09Å | 1.10Å | |
| CA | H9 | sing | 1.09Å | 1.10Å | |
| OXT | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | CAE | CAF | 116.6° | 120.0° |
| OAD | CAE | OAA | 124.9° | 120.0° |
| CAB | CAF | SAK | 112.6° | 110.5° |
| CAB | CAF | CAE | 108.8° | 110.4° |
| CAB | CAF | N | 106.9° | 110.4° |
| CAF | CAB | H2 | 109.5° | 109.4° |
| CAF | CAB | H3 | 109.5° | 109.5° |
| CAF | CAB | H4 | 109.5° | 109.4° |
| CAF | SAK | CB | 96.0° | 96.3° |
| SAK | CAF | CAE | 107.8° | 110.4° |
| SAK | CAF | N | 105.0° | 104.5° |
| SAK | CB | CA | 103.5° | 101.0° |
| SAK | CB | H7 | 111.0° | 111.1° |
| SAK | CB | H8 | 111.0° | 111.1° |
| CAF | CAE | OAA | 118.6° | 120.0° |
| CAE | CAF | N | 115.9° | 110.4° |
| CAE | OAA | H1 | 109.5° | 117.0° |
| CAF | N | CA | 111.9° | 110.9° |
| CAF | N | H5 | 108.9° | 111.0° |
| CB | CA | N | 104.1° | 107.3° |
| CB | CA | C | 111.6° | 109.9° |
| CA | CB | H7 | 111.0° | 111.1° |
| CA | CB | H8 | 111.0° | 111.1° |
| CB | CA | H9 | 106.8° | 109.9° |
| N | CA | C | 118.9° | 109.9° |
| CA | N | H5 | 108.9° | 111.0° |
| N | CA | H9 | 107.8° | 109.9° |
| CA | C | O | 115.5° | 120.0° |
| CA | C | OXT | 117.6° | 120.0° |
| C | CA | H9 | 107.1° | 110.0° |
| O | C | OXT | 126.7° | 120.0° |
| C | OXT | H10 | 109.5° | 117.0° |
| H2 | CAB | H3 | 109.5° | 109.5° |
| H2 | CAB | H4 | 109.5° | 109.5° |
| H3 | CAB | H4 | 109.4° | 109.5° |
| H7 | CB | H8 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | CAE | CAF | CAB | 69.6° | 127.4° |
| OAD | CAE | CAF | SAK | 52.8° | 110.1° |
| OAD | CAE | CAF | OAA | 178.4° | 180.0° |
| OAD | CAE | CAF | N | 170.0° | 4.9° |
| OAD | CAE | OAA | H1 | 0.0° | 0.0° |
| CAB | CAF | SAK | CAE | 120.0° | 122.5° |
| CAB | CAF | SAK | N | 115.9° | 118.8° |
| CAB | CAF | SAK | CB | 115.8° | 115.8° |
| CAB | CAF | CAE | N | 120.4° | 122.4° |
| CAB | CAF | CAE | OAA | 112.1° | 52.6° |
| CAB | CAF | N | CA | 146.9° | 89.3° |
| CAF | CAB | H2 | H3 | 120.0° | 120.0° |
| CAF | CAB | H2 | H4 | 120.0° | 119.9° |
| CAF | CAB | H3 | H4 | 120.0° | 120.0° |
| CAB | CAF | N | H5 | 92.8° | 146.8° |
| SAK | CAF | CAE | N | 117.2° | 115.0° |
| SAK | CAF | CAE | OAA | 125.6° | 69.9° |
| CAF | SAK | CB | CA | 24.5° | 21.5° |
| SAK | CAF | N | CA | 27.1° | 29.5° |
| SAK | CAF | CAB | H2 | 180.0° | 63.2° |
| SAK | CAF | CAB | H3 | 60.0° | 56.9° |
| SAK | CAF | CAB | H4 | 60.0° | 176.9° |
| SAK | CAF | N | H5 | 147.4° | 94.4° |
| CAF | SAK | CB | H7 | 94.6° | 139.4° |
| CAF | SAK | CB | H8 | 143.5° | 96.5° |
| CB | SAK | CAF | CAE | 124.2° | 121.8° |
| CB | SAK | CAF | N | 0.1° | 3.0° |
| SAK | CB | CA | H7 | 119.1° | 117.9° |
| SAK | CB | CA | H8 | 119.1° | 117.9° |
| SAK | CB | CA | N | 42.0° | 41.4° |
| SAK | CB | CA | C | 87.3° | 160.8° |
| SAK | CB | H7 | H8 | 122.8° | 124.2° |
| SAK | CB | CA | H9 | 155.9° | 78.0° |
| CAE | CAF | N | CA | 91.7° | 148.2° |
| CAF | CAE | OAA | H1 | 178.2° | 180.0° |
| CAE | CAF | CAB | H2 | 60.7° | 59.3° |
| CAE | CAF | CAB | H3 | 59.4° | 179.3° |
| CAE | CAF | CAB | H4 | 179.4° | 60.7° |
| CAE | CAF | N | H5 | 28.7° | 24.3° |
| OAA | CAE | CAF | N | 8.4° | 175.0° |
| CAF | N | CA | CB | 45.8° | 48.6° |
| CAF | N | CA | H5 | 120.3° | 123.9° |
| CAF | N | CA | C | 79.0° | 168.0° |
| N | CAF | CAB | H2 | 65.2° | 178.3° |
| N | CAF | CAB | H3 | 174.7° | 58.3° |
| N | CAF | CAB | H4 | 54.8° | 61.8° |
| CAF | N | CA | H9 | 159.0° | 70.9° |
| CB | CA | N | C | 124.9° | 119.4° |
| CB | CA | N | H9 | 113.1° | 119.4° |
| CB | CA | C | H9 | 116.5° | 121.0° |
| CB | CA | C | O | 37.6° | 117.9° |
| CB | CA | C | OXT | 146.3° | 62.1° |
| CB | CA | N | H5 | 166.2° | 75.3° |
| CA | CB | H7 | H8 | 122.8° | 124.2° |
| N | CA | C | H9 | 122.3° | 121.1° |
| N | CA | C | O | 158.7° | 0.0° |
| N | CA | C | OXT | 25.1° | 180.0° |
| N | CA | CB | H7 | 77.0° | 159.3° |
| N | CA | CB | H8 | 161.1° | 76.5° |
| CA | C | O | OXT | 175.8° | 180.0° |
| C | CA | N | H5 | 41.3° | 44.1° |
| C | CA | CB | H7 | 153.6° | 81.3° |
| C | CA | CB | H8 | 31.7° | 42.9° |
| CA | C | OXT | H10 | 175.7° | 180.0° |
| O | C | CA | H9 | 79.0° | 121.1° |
| O | C | OXT | H10 | 0.0° | 0.0° |
| OXT | C | CA | H9 | 97.2° | 58.9° |
| H2 | CAB | H3 | H4 | 120.0° | 120.0° |
| H5 | N | CA | H9 | 80.7° | 165.2° |
| H7 | CB | CA | H9 | 36.8° | 39.8° |
| H8 | CB | CA | H9 | 85.0° | 164.0° |
