YPR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C50 | C47 | doub | 1.38Å | 1.38Å | Aromatic |
| C50 | C48 | sing | 1.38Å | 1.38Å | Aromatic |
| C47 | C44 | sing | 1.38Å | 1.39Å | Aromatic |
| C48 | C45 | doub | 1.38Å | 1.39Å | Aromatic |
| C44 | C39 | doub | 1.39Å | 1.39Å | Aromatic |
| C45 | C39 | sing | 1.39Å | 1.40Å | Aromatic |
| C39 | C34 | sing | 1.48Å | 1.49Å | |
| C34 | N36 | doub | 1.32Å | 1.34Å | Aromatic |
| C34 | C29 | sing | 1.40Å | 1.40Å | Aromatic |
| C | O | doub | 1.21Å | 1.23Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| N36 | C32 | sing | 1.34Å | 1.38Å | Aromatic |
| CB | CA | sing | 1.54Å | 1.54Å | |
| CB | CG | sing | 1.55Å | 1.52Å | |
| C29 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| CA | N | sing | 1.48Å | 1.47Å | |
| C32 | C37 | sing | 1.41Å | 1.42Å | Aromatic |
| C32 | C28 | doub | 1.42Å | 1.42Å | Aromatic |
| C23 | C28 | sing | 1.42Å | 1.42Å | Aromatic |
| C23 | O20 | sing | 1.36Å | 1.38Å | |
| CG | O20 | sing | 1.43Å | 1.46Å | |
| CG | CD | sing | 1.55Å | 1.52Å | |
| C37 | C43 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C33 | sing | 1.40Å | 1.42Å | Aromatic |
| N | CD | sing | 1.49Å | 1.46Å | |
| C43 | C38 | sing | 1.40Å | 1.39Å | Aromatic |
| C43 | O46 | sing | 1.36Å | 1.37Å | |
| C33 | C38 | doub | 1.36Å | 1.36Å | Aromatic |
| C49 | O46 | sing | 1.43Å | 1.43Å | |
| CD | H4 | sing | 1.09Å | 1.10Å | |
| CD | H5 | sing | 1.09Å | 1.10Å | |
| CG | H6 | sing | 1.09Å | 1.10Å | |
| CA | H15 | sing | 1.09Å | 1.10Å | |
| CB | H16 | sing | 1.09Å | 1.10Å | |
| CB | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H26 | sing | 1.08Å | 1.08Å | |
| C33 | H28 | sing | 1.08Å | 1.08Å | |
| C37 | H29 | sing | 1.08Å | 1.08Å | |
| C38 | H30 | sing | 1.08Å | 1.08Å | |
| C44 | H40 | sing | 1.08Å | 1.08Å | |
| C45 | H41 | sing | 1.08Å | 1.08Å | |
| C47 | H42 | sing | 1.08Å | 1.08Å | |
| C48 | H43 | sing | 1.08Å | 1.08Å | |
| C49 | H44 | sing | 1.09Å | 1.10Å | |
| C49 | H45 | sing | 1.09Å | 1.10Å | |
| C49 | H46 | sing | 1.09Å | 1.10Å | |
| C50 | H47 | sing | 1.08Å | 1.08Å | |
| C | OXT | sing | 1.34Å | 86.28Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C47 | C50 | C48 | 119.7° | 120.2° |
| C50 | C47 | C44 | 120.3° | 120.2° |
| C50 | C47 | H42 | 119.9° | 119.9° |
| C47 | C50 | H47 | 120.2° | 119.9° |
| C50 | C48 | C45 | 120.3° | 120.1° |
| C50 | C48 | H43 | 119.8° | 119.9° |
| C48 | C50 | H47 | 120.1° | 119.9° |
| C47 | C44 | C39 | 120.8° | 119.9° |
| C47 | C44 | H40 | 119.6° | 120.1° |
| C44 | C47 | H42 | 119.8° | 119.9° |
| C48 | C45 | C39 | 120.8° | 119.9° |
| C48 | C45 | H41 | 119.6° | 120.0° |
| C45 | C48 | H43 | 119.9° | 119.9° |
| C44 | C39 | C45 | 118.1° | 119.8° |
| C44 | C39 | C34 | 121.0° | 120.1° |
| C39 | C44 | H40 | 119.6° | 120.0° |
| C45 | C39 | C34 | 120.9° | 120.1° |
| C39 | C45 | H41 | 119.6° | 120.1° |
| C39 | C34 | N36 | 116.5° | 119.2° |
| C39 | C34 | C29 | 121.2° | 119.2° |
| N36 | C34 | C29 | 122.3° | 121.6° |
| C34 | N36 | C32 | 118.8° | 121.5° |
| C34 | C29 | C23 | 119.7° | 119.6° |
| C34 | C29 | H26 | 120.2° | 120.2° |
| O | C | CA | 121.0° | 120.0° |
| O | C | OXT | 134.1° | 120.0° |
| C | CA | CB | 112.1° | 110.0° |
| C | CA | N | 109.1° | 109.9° |
| C | CA | H15 | 110.6° | 109.9° |
| CA | C | OXT | 100.9° | 120.0° |
| N36 | C32 | C37 | 118.4° | 120.8° |
| N36 | C32 | C28 | 122.2° | 120.1° |
| CA | CB | CG | 101.1° | 105.1° |
| CB | CA | N | 103.0° | 107.0° |
| CB | CA | H15 | 110.4° | 110.1° |
| CA | CB | H16 | 111.5° | 110.3° |
| CA | CB | H17 | 111.5° | 110.3° |
| CB | CG | O20 | 108.6° | 110.7° |
| CB | CG | CD | 103.3° | 102.9° |
| CB | CG | H6 | 112.1° | 110.9° |
| CG | CB | H16 | 111.5° | 110.3° |
| CG | CB | H17 | 111.5° | 110.3° |
| C29 | C23 | C28 | 119.9° | 118.1° |
| C29 | C23 | O20 | 126.2° | 121.0° |
| C23 | C29 | H26 | 120.1° | 120.2° |
| CA | N | CD | 111.9° | 105.8° |
| N | CA | H15 | 111.4° | 110.0° |
| CA | N | H2 | 108.9° | 111.0° |
| C37 | C32 | C28 | 119.4° | 119.1° |
| C32 | C37 | C43 | 119.1° | 119.6° |
| C32 | C37 | H29 | 120.5° | 120.2° |
| C32 | C28 | C23 | 117.0° | 119.0° |
| C32 | C28 | C33 | 118.9° | 119.9° |
| C28 | C23 | O20 | 113.9° | 120.9° |
| C23 | C28 | C33 | 123.9° | 121.1° |
| C23 | O20 | CG | 122.6° | 117.0° |
| O20 | CG | CD | 107.2° | 110.7° |
| O20 | CG | H6 | 113.0° | 110.7° |
| CG | CD | N | 102.0° | 103.3° |
| CG | CD | H4 | 111.3° | 110.6° |
| CG | CD | H5 | 111.3° | 110.7° |
| CD | CG | H6 | 112.1° | 110.7° |
| C37 | C43 | C38 | 121.8° | 120.7° |
| C37 | C43 | O46 | 125.8° | 119.6° |
| C43 | C37 | H29 | 120.4° | 120.2° |
| C28 | C33 | C38 | 120.6° | 119.9° |
| C28 | C33 | H28 | 119.7° | 120.1° |
| N | CD | H4 | 111.3° | 110.7° |
| N | CD | H5 | 111.3° | 110.7° |
| CD | N | H2 | 108.9° | 111.0° |
| C38 | C43 | O46 | 112.4° | 119.6° |
| C43 | C38 | C33 | 120.2° | 120.8° |
| C43 | C38 | H30 | 119.9° | 119.6° |
| C43 | O46 | C49 | 118.4° | 117.0° |
| C38 | C33 | H28 | 119.7° | 120.0° |
| C33 | C38 | H30 | 119.9° | 119.7° |
| O46 | C49 | H44 | 109.5° | 109.5° |
| O46 | C49 | H45 | 109.4° | 109.4° |
| O46 | C49 | H46 | 109.5° | 109.5° |
| H4 | CD | H5 | 109.5° | 110.6° |
| H16 | CB | H17 | 109.5° | 110.4° |
| H44 | C49 | H45 | 109.5° | 109.5° |
| H44 | C49 | H46 | 109.5° | 109.5° |
| H45 | C49 | H46 | 109.5° | 109.5° |
| C | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C47 | C50 | C48 | H47 | 180.0° | 179.8° |
| C50 | C47 | C44 | H42 | 180.0° | 180.0° |
| C47 | C50 | C48 | C45 | 0.5° | 0.2° |
| C50 | C47 | C44 | C39 | 1.2° | 0.1° |
| C50 | C47 | C44 | H40 | 178.8° | 180.0° |
| C47 | C50 | C48 | H43 | 179.5° | 179.7° |
| C48 | C50 | C47 | C44 | 0.0° | 0.3° |
| C50 | C48 | C45 | H43 | 180.0° | 179.9° |
| C50 | C48 | C45 | C39 | 0.2° | 0.0° |
| C50 | C48 | C45 | H41 | 179.8° | 179.9° |
| C48 | C50 | C47 | H42 | 180.0° | 179.8° |
| C47 | C44 | C39 | H40 | 180.0° | 179.9° |
| C47 | C44 | C39 | C45 | 1.9° | 0.2° |
| C47 | C44 | C39 | C34 | 178.1° | 180.0° |
| C44 | C47 | C50 | H47 | 180.0° | 179.9° |
| C48 | C45 | C39 | C44 | 1.4° | 0.2° |
| C48 | C45 | C39 | H41 | 180.0° | 179.9° |
| C48 | C45 | C39 | C34 | 178.6° | 180.0° |
| C45 | C48 | C50 | H47 | 179.5° | 179.9° |
| C44 | C39 | C45 | C34 | 180.0° | 179.8° |
| C44 | C39 | C34 | N36 | 4.5° | 0.1° |
| C44 | C39 | C34 | C29 | 176.7° | 179.6° |
| C44 | C39 | C45 | H41 | 178.6° | 179.7° |
| C39 | C44 | C47 | H42 | 178.8° | 180.0° |
| C45 | C39 | C34 | N36 | 175.4° | 179.7° |
| C45 | C39 | C34 | C29 | 3.3° | 0.2° |
| C45 | C39 | C44 | H40 | 178.1° | 179.8° |
| C39 | C45 | C48 | H43 | 179.8° | 179.9° |
| C39 | C34 | N36 | C29 | 178.7° | 179.6° |
| C39 | C34 | N36 | C32 | 178.3° | 180.0° |
| C39 | C34 | C29 | C23 | 179.1° | 179.9° |
| C39 | C34 | C29 | H26 | 0.9° | 0.1° |
| C34 | C39 | C44 | H40 | 1.9° | 0.1° |
| C34 | C39 | C45 | H41 | 1.4° | 0.1° |
| N36 | C34 | C29 | C23 | 2.2° | 0.3° |
| C34 | N36 | C32 | C37 | 173.8° | 180.0° |
| C34 | N36 | C32 | C28 | 3.0° | 0.1° |
| N36 | C34 | C29 | H26 | 177.8° | 179.7° |
| C29 | C34 | N36 | C32 | 0.4° | 0.4° |
| C34 | C29 | C23 | H26 | 180.0° | 180.0° |
| C34 | C29 | C23 | C28 | 2.3° | 0.0° |
| C34 | C29 | C23 | O20 | 177.7° | 180.0° |
| O | C | CA | OXT | 160.5° | 179.8° |
| O | C | CA | CB | 62.5° | 99.0° |
| O | C | CA | N | 51.0° | 18.6° |
| O | C | CA | H15 | 173.8° | 139.7° |
| O | C | OXT | HXT | 90.0° | 0.0° |
| C | CA | CB | N | 117.2° | 119.3° |
| C | CA | CB | H15 | 123.8° | 121.2° |
| C | CA | CB | CG | 150.7° | 120.6° |
| C | CA | N | H15 | 122.4° | 121.1° |
| C | CA | N | CD | 131.2° | 144.7° |
| C | CA | CB | H16 | 32.1° | 120.5° |
| C | CA | CB | H17 | 90.6° | 1.7° |
| CA | C | OXT | HXT | 90.0° | 179.8° |
| C | CA | N | H2 | 108.4° | 94.8° |
| N36 | C32 | C37 | C28 | 176.9° | 179.9° |
| N36 | C32 | C28 | C23 | 2.9° | 0.2° |
| N36 | C32 | C37 | C43 | 177.7° | 180.0° |
| N36 | C32 | C28 | C33 | 178.8° | 180.0° |
| N36 | C32 | C37 | H29 | 2.3° | 0.1° |
| CA | CB | CG | H16 | 118.6° | 118.9° |
| CA | CB | CG | H17 | 118.6° | 118.9° |
| CB | CA | N | H15 | 118.3° | 119.5° |
| CA | CB | CG | O20 | 70.1° | 140.2° |
| CA | CB | CG | CD | 43.4° | 21.8° |
| CB | CA | N | CD | 11.9° | 25.3° |
| CA | CB | CG | H6 | 164.3° | 96.6° |
| CA | CB | H16 | H17 | 123.9° | 122.1° |
| CB | CA | C | OXT | 98.1° | 81.2° |
| CB | CA | N | H2 | 132.3° | 145.8° |
| CG | CB | CA | N | 33.6° | 1.3° |
| CB | CG | O20 | C23 | 94.4° | 155.0° |
| CB | CG | O20 | CD | 111.0° | 113.5° |
| CB | CG | O20 | H6 | 125.1° | 123.4° |
| CB | CG | CD | H6 | 120.9° | 118.6° |
| CB | CG | CD | N | 36.0° | 37.3° |
| CB | CG | CD | H4 | 82.8° | 155.9° |
| CB | CG | CD | H5 | 154.8° | 81.2° |
| CG | CB | CA | H15 | 85.5° | 118.2° |
| CG | CB | H16 | H17 | 123.9° | 122.2° |
| C29 | C23 | C28 | C32 | 0.2° | 0.3° |
| C29 | C23 | C28 | O20 | 180.0° | 180.0° |
| C29 | C23 | O20 | CG | 0.0° | 0.0° |
| C29 | C23 | C28 | C33 | 175.9° | 180.0° |
| CA | N | CD | CG | 14.8° | 39.2° |
| CA | N | CD | H2 | 120.4° | 120.5° |
| CA | N | CD | H4 | 104.0° | 157.7° |
| CA | N | CD | H5 | 133.6° | 79.3° |
| N | CA | CB | H16 | 85.1° | 120.2° |
| N | CA | CB | H17 | 152.2° | 117.6° |
| N | CA | C | OXT | 148.5° | 161.2° |
| C37 | C32 | C28 | C23 | 173.9° | 179.7° |
| C32 | C37 | C43 | H29 | 180.0° | 179.9° |
| C37 | C32 | C28 | C33 | 2.0° | 0.1° |
| C32 | C37 | C43 | C38 | 0.5° | 0.2° |
| C32 | C37 | C43 | O46 | 179.8° | 180.0° |
| C32 | C28 | C23 | C33 | 175.7° | 179.7° |
| C32 | C28 | C23 | O20 | 179.9° | 179.7° |
| C28 | C32 | C37 | C43 | 0.8° | 0.1° |
| C32 | C28 | C33 | C38 | 2.0° | 0.2° |
| C32 | C28 | C33 | H28 | 178.0° | 179.7° |
| C28 | C32 | C37 | H29 | 179.2° | 180.0° |
| C28 | C23 | O20 | CG | 180.0° | 180.0° |
| C23 | C28 | C33 | C38 | 173.7° | 180.0° |
| C28 | C23 | C29 | H26 | 177.7° | 180.0° |
| C23 | C28 | C33 | H28 | 6.3° | 0.0° |
| C23 | O20 | CG | CD | 154.6° | 91.5° |
| O20 | C23 | C28 | C33 | 4.2° | 0.0° |
| C23 | O20 | CG | H6 | 30.6° | 31.6° |
| O20 | C23 | C29 | H26 | 2.3° | 0.0° |
| O20 | CG | CD | H6 | 124.5° | 123.1° |
| O20 | CG | CD | N | 78.6° | 155.7° |
| O20 | CG | CD | H4 | 162.6° | 85.8° |
| O20 | CG | CD | H5 | 40.2° | 37.2° |
| O20 | CG | CB | H16 | 171.3° | 21.3° |
| O20 | CG | CB | H17 | 48.5° | 100.9° |
| CG | CD | N | H4 | 118.8° | 118.5° |
| CG | CD | N | H5 | 118.8° | 118.5° |
| CG | CD | H4 | H5 | 123.4° | 123.0° |
| CD | CG | CB | H16 | 75.2° | 97.0° |
| CD | CG | CB | H17 | 162.0° | 140.8° |
| CG | CD | N | H2 | 105.6° | 159.7° |
| C37 | C43 | C38 | O46 | 179.7° | 179.8° |
| C37 | C43 | C38 | C33 | 0.5° | 0.5° |
| C37 | C43 | O46 | C49 | 1.0° | 180.0° |
| C37 | C43 | C38 | H30 | 179.4° | 180.0° |
| C28 | C33 | C38 | C43 | 0.7° | 0.5° |
| C28 | C33 | C38 | H28 | 180.0° | 180.0° |
| C28 | C33 | C38 | H30 | 179.3° | 179.9° |
| N | CD | H4 | H5 | 123.5° | 123.0° |
| N | CD | CG | H6 | 156.9° | 81.2° |
| CD | N | CA | H15 | 106.4° | 94.2° |
| C43 | C38 | C33 | H30 | 180.0° | 179.5° |
| C38 | C43 | O46 | C49 | 179.3° | 0.2° |
| C43 | C38 | C33 | H28 | 179.3° | 179.5° |
| C38 | C43 | C37 | H29 | 179.5° | 179.7° |
| O46 | C43 | C38 | C33 | 179.7° | 179.7° |
| O46 | C43 | C37 | H29 | 0.2° | 0.1° |
| O46 | C43 | C38 | H30 | 0.3° | 0.1° |
| C43 | O46 | C49 | H44 | 180.0° | 60.0° |
| C43 | O46 | C49 | H45 | 60.0° | 180.0° |
| C43 | O46 | C49 | H46 | 60.0° | 60.0° |
| O46 | C49 | H44 | H45 | 120.0° | 120.0° |
| O46 | C49 | H44 | H46 | 120.0° | 120.0° |
| O46 | C49 | H45 | H46 | 120.0° | 120.0° |
| H4 | CD | CG | H6 | 38.1° | 37.3° |
| H4 | CD | N | H2 | 135.6° | 81.8° |
| H5 | CD | CG | H6 | 84.3° | 160.3° |
| H5 | CD | N | H2 | 13.2° | 41.1° |
| H6 | CG | CB | H16 | 45.6° | 144.6° |
| H6 | CG | CB | H17 | 77.1° | 22.3° |
| H15 | CA | CB | H16 | 155.9° | 0.7° |
| H15 | CA | CB | H17 | 33.2° | 122.9° |
| H15 | CA | C | OXT | 25.7° | 40.1° |
| H15 | CA | N | H2 | 14.0° | 26.3° |
| H28 | C33 | C38 | H30 | 0.7° | 0.1° |
| H40 | C44 | C47 | H42 | 1.2° | 0.0° |
| H41 | C45 | C48 | H43 | 0.2° | 0.0° |
| H42 | C47 | C50 | H47 | 0.0° | 0.1° |
| H43 | C48 | C50 | H47 | 0.5° | 0.1° |
| H44 | C49 | H45 | H46 | 120.0° | 120.0° |
