9DT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.23Å | |
| C | CA | sing | 1.51Å | 1.57Å | |
| N | CA | sing | 1.47Å | 1.48Å | |
| CA | C39 | sing | 1.53Å | 1.55Å | |
| CA | C40 | sing | 1.53Å | 1.56Å | |
| C43 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C43 | C44 | sing | 1.38Å | 1.39Å | Aromatic |
| C42 | C41 | sing | 1.38Å | 1.40Å | Aromatic |
| C44 | C45 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | C40 | sing | 1.51Å | 1.53Å | |
| C41 | C46 | doub | 1.38Å | 1.40Å | Aromatic |
| C45 | C46 | sing | 1.39Å | 1.39Å | Aromatic |
| C46 | F47 | sing | 1.35Å | 1.35Å | |
| C39 | H1 | sing | 1.09Å | 1.10Å | |
| C39 | H3 | sing | 1.09Å | 1.10Å | |
| C39 | H4 | sing | 1.09Å | 1.10Å | |
| C40 | H5 | sing | 1.09Å | 1.10Å | |
| C40 | H6 | sing | 1.09Å | 1.10Å | |
| C42 | H7 | sing | 1.08Å | 1.08Å | |
| C43 | H8 | sing | 1.08Å | 1.08Å | |
| C44 | H9 | sing | 1.08Å | 1.08Å | |
| C45 | H10 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C | OXT | sing | 1.34Å | 1.35Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 120.1° | 120.0° |
| O | C | OXT | 121.3° | 120.0° |
| C | CA | N | 109.5° | 109.5° |
| C | CA | C39 | 111.5° | 109.5° |
| C | CA | C40 | 110.8° | 109.4° |
| CA | C | OXT | 118.6° | 120.0° |
| N | CA | C39 | 108.4° | 109.5° |
| N | CA | C40 | 109.0° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.4° | 111.0° |
| C39 | CA | C40 | 107.7° | 109.5° |
| CA | C39 | H1 | 109.5° | 109.5° |
| CA | C39 | H3 | 109.5° | 109.5° |
| CA | C39 | H4 | 109.5° | 109.5° |
| CA | C40 | C41 | 114.5° | 109.4° |
| CA | C40 | H5 | 108.2° | 109.5° |
| CA | C40 | H6 | 108.2° | 109.5° |
| C42 | C43 | C44 | 120.5° | 120.0° |
| C43 | C42 | C41 | 120.0° | 120.0° |
| C43 | C42 | H7 | 120.0° | 120.0° |
| C42 | C43 | H8 | 119.8° | 120.0° |
| C43 | C44 | C45 | 119.9° | 120.0° |
| C44 | C43 | H8 | 119.7° | 120.0° |
| C43 | C44 | H9 | 120.1° | 120.0° |
| C42 | C41 | C40 | 120.1° | 120.0° |
| C42 | C41 | C46 | 119.1° | 120.0° |
| C41 | C42 | H7 | 120.0° | 120.0° |
| C44 | C45 | C46 | 119.9° | 120.0° |
| C45 | C44 | H9 | 120.0° | 120.0° |
| C44 | C45 | H10 | 120.1° | 120.0° |
| C40 | C41 | C46 | 120.7° | 120.0° |
| C41 | C40 | H5 | 108.2° | 109.5° |
| C41 | C40 | H6 | 108.2° | 109.5° |
| C41 | C46 | C45 | 120.7° | 119.9° |
| C41 | C46 | F47 | 120.5° | 120.0° |
| C45 | C46 | F47 | 118.8° | 120.0° |
| C46 | C45 | H10 | 120.1° | 120.0° |
| H1 | C39 | H3 | 109.4° | 109.5° |
| H1 | C39 | H4 | 109.5° | 109.5° |
| H3 | C39 | H4 | 109.5° | 109.4° |
| H5 | C40 | H6 | 109.5° | 109.5° |
| H | N | H2 | 109.5° | 110.9° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | OXT | 179.7° | 179.7° |
| O | C | CA | N | 143.1° | 144.7° |
| O | C | CA | C39 | 23.2° | 95.3° |
| O | C | CA | C40 | 96.7° | 24.7° |
| O | C | OXT | HXT | 0.0° | 0.3° |
| C | CA | N | C39 | 121.7° | 120.0° |
| C | CA | N | C40 | 121.3° | 120.0° |
| C | CA | C39 | C40 | 121.7° | 120.0° |
| C | CA | C40 | C41 | 18.6° | 175.0° |
| C | CA | C39 | H1 | 180.0° | 60.0° |
| C | CA | C39 | H3 | 60.0° | 180.0° |
| C | CA | C39 | H4 | 60.0° | 60.0° |
| C | CA | C40 | H5 | 139.3° | 55.0° |
| C | CA | C40 | H6 | 102.2° | 65.0° |
| C | CA | N | H | 180.0° | 63.9° |
| C | CA | N | H2 | 60.0° | 60.0° |
| CA | C | OXT | HXT | 179.7° | 180.0° |
| N | CA | C39 | C40 | 117.8° | 120.0° |
| N | CA | C40 | C41 | 139.1° | 55.0° |
| N | CA | C39 | H1 | 59.5° | 60.0° |
| N | CA | C39 | H3 | 179.5° | 60.0° |
| N | CA | C39 | H4 | 60.5° | 180.0° |
| N | CA | C40 | H5 | 100.2° | 65.0° |
| N | CA | C40 | H6 | 18.3° | 175.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | C | OXT | 37.2° | 35.0° |
| C39 | CA | C40 | C41 | 103.5° | 65.0° |
| CA | C39 | H1 | H3 | 120.0° | 120.1° |
| CA | C39 | H1 | H4 | 120.0° | 120.0° |
| CA | C39 | H3 | H4 | 120.0° | 120.0° |
| C39 | CA | C40 | H5 | 17.2° | 175.0° |
| C39 | CA | C40 | H6 | 135.7° | 55.0° |
| C39 | CA | N | H | 58.3° | 56.1° |
| C39 | CA | N | H2 | 61.8° | 180.0° |
| C39 | CA | C | OXT | 157.1° | 85.0° |
| CA | C40 | C41 | C42 | 96.1° | 94.8° |
| CA | C40 | C41 | H5 | 120.7° | 120.0° |
| CA | C40 | C41 | H6 | 120.7° | 120.0° |
| CA | C40 | C41 | C46 | 83.2° | 85.0° |
| C40 | CA | C39 | H1 | 58.3° | 180.0° |
| C40 | CA | C39 | H3 | 61.7° | 60.0° |
| C40 | CA | C39 | H4 | 178.3° | 60.0° |
| CA | C40 | H5 | H6 | 117.7° | 120.0° |
| C40 | CA | N | H | 58.7° | 176.1° |
| C40 | CA | N | H2 | 178.7° | 60.0° |
| C40 | CA | C | OXT | 83.0° | 155.0° |
| C42 | C43 | C44 | H8 | 180.0° | 179.9° |
| C43 | C42 | C41 | H7 | 180.0° | 179.9° |
| C42 | C43 | C44 | C45 | 0.1° | 0.1° |
| C43 | C42 | C41 | C40 | 179.6° | 180.0° |
| C43 | C42 | C41 | C46 | 0.3° | 0.2° |
| C42 | C43 | C44 | H9 | 179.9° | 179.9° |
| C44 | C43 | C42 | C41 | 0.0° | 0.1° |
| C43 | C44 | C45 | H9 | 180.0° | 180.0° |
| C43 | C44 | C45 | C46 | 0.1° | 0.2° |
| C44 | C43 | C42 | H7 | 180.0° | 180.0° |
| C43 | C44 | C45 | H10 | 179.9° | 180.0° |
| C42 | C41 | C40 | C46 | 179.4° | 179.7° |
| C42 | C41 | C46 | C45 | 0.3° | 0.5° |
| C42 | C41 | C46 | F47 | 179.8° | 179.8° |
| C42 | C41 | C40 | H5 | 143.1° | 145.3° |
| C42 | C41 | C40 | H6 | 24.6° | 25.2° |
| C41 | C42 | C43 | H8 | 180.0° | 180.0° |
| C44 | C45 | C46 | C41 | 0.1° | 0.5° |
| C44 | C45 | C46 | H10 | 180.0° | 179.8° |
| C44 | C45 | C46 | F47 | 180.0° | 179.8° |
| C45 | C44 | C43 | H8 | 179.9° | 180.0° |
| C40 | C41 | C46 | C45 | 179.7° | 179.7° |
| C40 | C41 | C46 | F47 | 0.4° | 0.1° |
| C41 | C40 | H5 | H6 | 117.8° | 120.0° |
| C40 | C41 | C42 | H7 | 0.4° | 0.0° |
| C41 | C46 | C45 | F47 | 179.9° | 179.7° |
| C46 | C41 | C40 | H5 | 37.5° | 35.0° |
| C46 | C41 | C40 | H6 | 156.0° | 155.0° |
| C46 | C41 | C42 | H7 | 179.8° | 179.7° |
| C41 | C46 | C45 | H10 | 179.9° | 179.7° |
| C46 | C45 | C44 | H9 | 179.9° | 179.8° |
| F47 | C46 | C45 | H10 | 0.0° | 0.0° |
| H1 | C39 | H3 | H4 | 120.0° | 120.0° |
| H7 | C42 | C43 | H8 | 0.0° | 0.0° |
| H8 | C43 | C44 | H9 | 0.1° | 0.0° |
| H9 | C44 | C45 | H10 | 0.1° | 0.0° |
