78U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.25Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| C | CA | sing | 1.51Å | 1.54Å | |
| CA | CB | sing | 1.53Å | 1.55Å | |
| CA | N | sing | 1.47Å | 1.49Å | |
| CB | CAG | sing | 1.53Å | 1.53Å | |
| CB | CG | sing | 1.51Å | 1.57Å | |
| CD1 | CG | doub | 1.34Å | 1.33Å | Aromatic |
| CD1 | NE1 | sing | 1.37Å | 1.32Å | Aromatic |
| CG | CD2 | sing | 1.46Å | 1.35Å | Aromatic |
| NE1 | CE2 | sing | 1.38Å | 1.33Å | Aromatic |
| CD2 | CE2 | doub | 1.41Å | 1.35Å | Aromatic |
| CD2 | CE3 | sing | 1.40Å | 1.35Å | Aromatic |
| CE2 | CZ2 | sing | 1.39Å | 1.35Å | Aromatic |
| CE3 | CZ3 | doub | 1.37Å | 1.38Å | Aromatic |
| CZ2 | CH2 | doub | 1.38Å | 1.39Å | Aromatic |
| CZ3 | CH2 | sing | 1.39Å | 1.38Å | Aromatic |
| OXT | H1 | sing | 0.97Å | 0.95Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 1.01Å | 1.00Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| CE3 | H10 | sing | 1.08Å | 1.08Å | |
| CZ3 | H11 | sing | 1.08Å | 1.08Å | |
| CH2 | H12 | sing | 1.08Å | 1.08Å | |
| CZ2 | H13 | sing | 1.08Å | 1.08Å | |
| NE1 | H14 | sing | 0.97Å | 1.00Å | |
| CD1 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | OXT | 125.0° | 120.0° |
| O | C | CA | 116.7° | 120.0° |
| OXT | C | CA | 118.2° | 119.9° |
| C | OXT | H1 | 109.5° | 117.0° |
| C | CA | CB | 110.6° | 109.5° |
| C | CA | N | 113.0° | 109.4° |
| C | CA | H2 | 107.1° | 109.5° |
| CB | CA | N | 111.2° | 109.5° |
| CA | CB | CAG | 106.9° | 109.5° |
| CA | CB | CG | 113.0° | 109.5° |
| CB | CA | H2 | 106.9° | 109.5° |
| CA | CB | H6 | 107.6° | 109.5° |
| N | CA | H2 | 107.7° | 109.5° |
| CA | N | H3 | 109.5° | 111.0° |
| CA | N | H4 | 109.5° | 111.0° |
| CAG | CB | CG | 113.8° | 109.5° |
| CAG | CB | H6 | 107.9° | 109.5° |
| CB | CAG | H7 | 109.5° | 109.5° |
| CB | CAG | H8 | 109.5° | 109.5° |
| CB | CAG | H9 | 109.5° | 109.5° |
| CB | CG | CD1 | 121.9° | 126.5° |
| CB | CG | CD2 | 129.4° | 126.5° |
| CG | CB | H6 | 107.4° | 109.5° |
| CG | CD1 | NE1 | 107.9° | 109.9° |
| CD1 | CG | CD2 | 108.7° | 107.0° |
| CG | CD1 | H15 | 126.1° | 125.1° |
| CD1 | NE1 | CE2 | 108.9° | 109.8° |
| CD1 | NE1 | H14 | 125.5° | 125.1° |
| NE1 | CD1 | H15 | 126.0° | 125.0° |
| CG | CD2 | CE2 | 106.3° | 106.1° |
| CG | CD2 | CE3 | 134.6° | 134.0° |
| NE1 | CE2 | CD2 | 108.2° | 107.2° |
| NE1 | CE2 | CZ2 | 129.7° | 133.5° |
| CE2 | NE1 | H14 | 125.5° | 125.1° |
| CE2 | CD2 | CE3 | 119.1° | 119.9° |
| CD2 | CE2 | CZ2 | 122.1° | 119.4° |
| CD2 | CE3 | CZ3 | 121.1° | 119.8° |
| CD2 | CE3 | H10 | 119.5° | 120.1° |
| CE2 | CZ2 | CH2 | 119.9° | 119.7° |
| CE2 | CZ2 | H13 | 120.0° | 120.1° |
| CE3 | CZ3 | CH2 | 119.4° | 120.5° |
| CZ3 | CE3 | H10 | 119.5° | 120.1° |
| CE3 | CZ3 | H11 | 120.3° | 119.8° |
| CZ2 | CH2 | CZ3 | 118.4° | 120.7° |
| CZ2 | CH2 | H12 | 120.8° | 119.6° |
| CH2 | CZ2 | H13 | 120.0° | 120.1° |
| CH2 | CZ3 | H11 | 120.3° | 119.7° |
| CZ3 | CH2 | H12 | 120.8° | 119.6° |
| H3 | N | H4 | 109.4° | 111.0° |
| H7 | CAG | H8 | 109.4° | 109.4° |
| H7 | CAG | H9 | 109.4° | 109.5° |
| H8 | CAG | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | OXT | CA | 176.9° | 180.0° |
| O | C | CA | CB | 85.1° | 100.0° |
| O | C | CA | N | 149.5° | 20.0° |
| O | C | OXT | H1 | 0.0° | 0.0° |
| O | C | CA | H2 | 31.0° | 139.9° |
| OXT | C | CA | CB | 97.8° | 80.0° |
| OXT | C | CA | N | 27.7° | 160.0° |
| OXT | C | CA | H2 | 146.1° | 40.0° |
| C | CA | CB | N | 126.5° | 120.0° |
| C | CA | CB | H2 | 116.2° | 120.0° |
| C | CA | N | H2 | 118.1° | 120.0° |
| C | CA | CB | CAG | 154.6° | 60.0° |
| C | CA | CB | CG | 79.5° | 180.0° |
| CA | C | OXT | H1 | 176.9° | 180.0° |
| C | CA | N | H3 | 180.0° | 60.0° |
| C | CA | N | H4 | 60.0° | 176.0° |
| C | CA | CB | H6 | 38.9° | 60.0° |
| CB | CA | N | H2 | 116.8° | 120.1° |
| CA | CB | CAG | CG | 125.5° | 120.0° |
| CA | CB | CAG | H6 | 115.4° | 120.0° |
| CA | CB | CG | H6 | 118.5° | 120.0° |
| CA | CB | CG | CD1 | 66.5° | 60.3° |
| CA | CB | CG | CD2 | 113.8° | 120.0° |
| CB | CA | N | H3 | 54.9° | 60.0° |
| CB | CA | N | H4 | 174.8° | 64.0° |
| CA | CB | CAG | H7 | 180.0° | 180.0° |
| CA | CB | CAG | H8 | 60.0° | 60.0° |
| CA | CB | CAG | H9 | 60.0° | 60.0° |
| N | CA | CB | CAG | 78.9° | 180.0° |
| N | CA | CB | CG | 47.0° | 60.0° |
| CA | N | H3 | H4 | 120.0° | 123.9° |
| N | CA | CB | H6 | 165.4° | 60.0° |
| CAG | CB | CG | H6 | 119.4° | 120.0° |
| CAG | CB | CG | CD1 | 171.3° | 59.7° |
| CAG | CB | CG | CD2 | 8.3° | 120.0° |
| CAG | CB | CA | H2 | 38.3° | 60.0° |
| CB | CAG | H7 | H8 | 120.0° | 120.0° |
| CB | CAG | H7 | H9 | 120.0° | 120.0° |
| CB | CAG | H8 | H9 | 120.0° | 120.0° |
| CB | CG | CD1 | CD2 | 179.7° | 179.7° |
| CB | CG | CD1 | NE1 | 179.7° | 179.9° |
| CB | CG | CD2 | CE2 | 179.5° | 180.0° |
| CB | CG | CD2 | CE3 | 0.1° | 0.1° |
| CG | CB | CA | H2 | 164.3° | 60.0° |
| CG | CB | CAG | H7 | 54.6° | 60.0° |
| CG | CB | CAG | H8 | 174.5° | 180.0° |
| CG | CB | CAG | H9 | 65.4° | 60.0° |
| CB | CG | CD1 | H15 | 0.4° | 0.0° |
| CG | CD1 | NE1 | H15 | 180.0° | 179.9° |
| CG | CD1 | NE1 | CE2 | 0.0° | 0.4° |
| CD1 | CG | CD2 | CE2 | 0.1° | 0.3° |
| CD1 | CG | CD2 | CE3 | 179.7° | 179.8° |
| CD1 | CG | CB | H6 | 51.9° | 179.7° |
| CG | CD1 | NE1 | H14 | 180.0° | 179.7° |
| NE1 | CD1 | CG | CD2 | 0.1° | 0.4° |
| CD1 | NE1 | CE2 | H14 | 180.0° | 179.9° |
| CD1 | NE1 | CE2 | CD2 | 0.1° | 0.2° |
| CD1 | NE1 | CE2 | CZ2 | 179.9° | 179.8° |
| CG | CD2 | CE2 | NE1 | 0.2° | 0.0° |
| CG | CD2 | CE2 | CE3 | 179.7° | 179.9° |
| CG | CD2 | CE2 | CZ2 | 179.8° | 179.9° |
| CG | CD2 | CE3 | CZ3 | 179.6° | 180.0° |
| CD2 | CG | CB | H6 | 127.7° | 0.0° |
| CG | CD2 | CE3 | H10 | 0.4° | 0.1° |
| CD2 | CG | CD1 | H15 | 179.9° | 179.7° |
| NE1 | CE2 | CD2 | CZ2 | 180.0° | 180.0° |
| NE1 | CE2 | CD2 | CE3 | 179.8° | 180.0° |
| NE1 | CE2 | CZ2 | CH2 | 179.9° | 180.0° |
| NE1 | CE2 | CZ2 | H13 | 0.0° | 0.0° |
| CE2 | NE1 | CD1 | H15 | 180.0° | 179.7° |
| CE2 | CD2 | CE3 | CZ3 | 0.0° | 0.1° |
| CD2 | CE2 | CZ2 | CH2 | 0.0° | 0.0° |
| CE2 | CD2 | CE3 | H10 | 180.0° | 180.0° |
| CD2 | CE2 | CZ2 | H13 | 180.0° | 180.0° |
| CD2 | CE2 | NE1 | H14 | 179.9° | 179.9° |
| CE3 | CD2 | CE2 | CZ2 | 0.2° | 0.0° |
| CD2 | CE3 | CZ3 | H10 | 180.0° | 180.0° |
| CD2 | CE3 | CZ3 | CH2 | 0.4° | 0.1° |
| CD2 | CE3 | CZ3 | H11 | 179.7° | 180.0° |
| CE2 | CZ2 | CH2 | H13 | 180.0° | 180.0° |
| CE2 | CZ2 | CH2 | CZ3 | 0.4° | 0.1° |
| CE2 | CZ2 | CH2 | H12 | 179.6° | 180.0° |
| CZ2 | CE2 | NE1 | H14 | 0.1° | 0.1° |
| CE3 | CZ3 | CH2 | CZ2 | 0.6° | 0.0° |
| CE3 | CZ3 | CH2 | H11 | 180.0° | 179.9° |
| CE3 | CZ3 | CH2 | H12 | 179.4° | 180.0° |
| CZ2 | CH2 | CZ3 | H12 | 180.0° | 180.0° |
| CZ2 | CH2 | CZ3 | H11 | 179.5° | 179.9° |
| CH2 | CZ3 | CE3 | H10 | 179.6° | 180.0° |
| CZ3 | CH2 | CZ2 | H13 | 179.6° | 180.0° |
| H2 | CA | N | H3 | 61.9° | 180.0° |
| H2 | CA | N | H4 | 58.0° | 56.1° |
| H2 | CA | CB | H6 | 77.3° | 180.0° |
| H6 | CB | CAG | H7 | 64.6° | 60.0° |
| H6 | CB | CAG | H8 | 55.4° | 60.0° |
| H6 | CB | CAG | H9 | 175.4° | 180.0° |
| H7 | CAG | H8 | H9 | 120.0° | 120.0° |
| H10 | CE3 | CZ3 | H11 | 0.3° | 0.1° |
| H11 | CZ3 | CH2 | H12 | 0.5° | 0.0° |
| H12 | CH2 | CZ2 | H13 | 0.4° | 0.0° |
| H14 | NE1 | CD1 | H15 | 0.0° | 0.1° |
