P61
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OXT | C | doub | 1.22Å | 1.27Å | |
| C | CA | sing | 1.40Å | 1.47Å | |
| C | O | sing | 1.35Å | 1.27Å | |
| F | CE1 | sing | 1.35Å | 1.37Å | |
| CA | N | doub | 1.33Å | 1.35Å | |
| N | C4A | sing | 1.32Å | 1.34Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| O2P | P | doub | 1.48Å | 1.51Å | |
| O1P | P | sing | 1.61Å | 1.50Å | |
| P | O3P | sing | 1.61Å | 1.53Å | |
| P | O4P | sing | 1.61Å | 1.63Å | |
| C6 | N1 | sing | 1.36Å | 1.36Å | |
| C2 | N1 | sing | 1.36Å | 1.34Å | |
| C3 | C2 | doub | 1.36Å | 1.50Å | |
| C2 | C2A | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.42Å | 1.48Å | |
| O3 | C3 | sing | 1.36Å | 1.33Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4A | C4 | doub | 1.41Å | 1.50Å | |
| C4 | C5 | sing | 1.41Å | 1.49Å | |
| C5A | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.35Å | 1.41Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| CB | CA | sing | 1.51Å | 1.51Å | |
| CG | CB | sing | 1.51Å | 1.51Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| CD1 | CG | doub | 1.38Å | 1.40Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.39Å | Aromatic |
| OH | CZ | sing | 1.36Å | 1.37Å | |
| OH | HOH | sing | 0.97Å | 0.95Å | |
| CE1 | CZ | doub | 1.39Å | 1.38Å | Aromatic |
| CZ | CE2 | sing | 1.39Å | 1.40Å | Aromatic |
| O1P | HO1P | sing | 0.97Å | 0.95Å | |
| C2A | H2A | sing | 1.09Å | 1.10Å | |
| C2A | H2AA | sing | 1.09Å | 1.10Å | |
| C2A | H2AB | sing | 1.09Å | 1.10Å | |
| O3P | HO3P | sing | 0.97Å | 0.95Å | |
| C4A | H4A | sing | 1.08Å | 1.08Å | |
| C5A | O4P | sing | 1.43Å | 1.45Å | |
| C5A | H5A | sing | 1.09Å | 1.10Å | |
| C5A | H5AA | sing | 1.09Å | 1.10Å | |
| CE1 | CD1 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CE2 | CD2 | doub | 1.38Å | 1.42Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| N1 | HN | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OXT | C | CA | 119.4° | 119.9° |
| OXT | C | O | 121.6° | 120.0° |
| CA | C | O | 118.8° | 120.0° |
| C | CA | N | 119.7° | 120.0° |
| C | CA | CB | 120.4° | 120.1° |
| C | O | HO | 109.5° | 114.0° |
| F | CE1 | CZ | 119.6° | 120.0° |
| F | CE1 | CD1 | 120.9° | 120.0° |
| CA | N | C4A | 127.1° | 120.1° |
| N | CA | CB | 119.9° | 120.0° |
| N | C4A | C4 | 116.7° | 120.1° |
| N | C4A | H4A | 121.7° | 119.9° |
| O2P | P | O1P | 110.4° | 109.4° |
| O2P | P | O3P | 120.4° | 109.5° |
| O2P | P | O4P | 101.6° | 109.4° |
| O1P | P | O3P | 113.8° | 109.5° |
| O1P | P | O4P | 108.2° | 109.5° |
| P | O1P | HO1P | 109.5° | 114.0° |
| O3P | P | O4P | 100.4° | 109.5° |
| P | O3P | HO3P | 109.5° | 114.0° |
| P | O4P | C5A | 119.6° | 123.0° |
| C6 | N1 | C2 | 123.1° | 121.4° |
| N1 | C6 | C5 | 122.2° | 120.8° |
| N1 | C6 | H6 | 118.9° | 119.5° |
| C6 | N1 | HN | 118.4° | 119.3° |
| N1 | C2 | C3 | 120.3° | 120.6° |
| N1 | C2 | C2A | 120.7° | 119.7° |
| C2 | N1 | HN | 118.5° | 119.3° |
| C3 | C2 | C2A | 119.0° | 119.7° |
| C2 | C3 | C4 | 118.3° | 119.2° |
| C2 | C3 | O3 | 119.9° | 120.4° |
| C2 | C2A | H2A | 109.5° | 109.5° |
| C2 | C2A | H2AA | 109.5° | 109.5° |
| C2 | C2A | H2AB | 109.5° | 109.5° |
| C4 | C3 | O3 | 121.7° | 120.4° |
| C3 | C4 | C4A | 121.4° | 120.7° |
| C3 | C4 | C5 | 116.0° | 118.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C4A | C4 | C5 | 122.6° | 120.7° |
| C4 | C4A | H4A | 121.7° | 120.0° |
| C4 | C5 | C5A | 119.9° | 120.3° |
| C4 | C5 | C6 | 120.1° | 119.4° |
| C5A | C5 | C6 | 120.0° | 120.3° |
| C5 | C5A | O4P | 108.4° | 109.5° |
| C5 | C5A | H5A | 109.8° | 109.5° |
| C5 | C5A | H5AA | 109.8° | 109.5° |
| C5 | C6 | H6 | 118.9° | 119.6° |
| CA | CB | CG | 109.2° | 109.4° |
| CA | CB | HB | 109.6° | 109.5° |
| CA | CB | HBA | 109.6° | 109.5° |
| CG | CB | HB | 109.6° | 109.5° |
| CG | CB | HBA | 109.6° | 109.4° |
| CB | CG | CD1 | 119.1° | 120.0° |
| CB | CG | CD2 | 121.0° | 119.9° |
| HB | CB | HBA | 109.4° | 109.5° |
| CD1 | CG | CD2 | 119.9° | 120.1° |
| CG | CD1 | CE1 | 120.6° | 120.0° |
| CG | CD1 | HD1 | 119.7° | 120.0° |
| CG | CD2 | CE2 | 119.6° | 120.1° |
| CG | CD2 | HD2 | 120.2° | 119.9° |
| CZ | OH | HOH | 109.5° | 114.0° |
| OH | CZ | CE1 | 117.3° | 120.1° |
| OH | CZ | CE2 | 121.6° | 120.0° |
| CE1 | CZ | CE2 | 121.1° | 119.9° |
| CZ | CE1 | CD1 | 119.5° | 119.9° |
| CZ | CE2 | CD2 | 119.3° | 119.9° |
| CZ | CE2 | HE2 | 120.3° | 120.0° |
| H2A | C2A | H2AA | 109.5° | 109.4° |
| H2A | C2A | H2AB | 109.5° | 109.5° |
| H2AA | C2A | H2AB | 109.5° | 109.5° |
| O4P | C5A | H5A | 109.8° | 109.4° |
| O4P | C5A | H5AA | 109.8° | 109.5° |
| H5A | C5A | H5AA | 109.1° | 109.5° |
| CE1 | CD1 | HD1 | 119.7° | 120.0° |
| CE2 | CD2 | HD2 | 120.2° | 119.9° |
| CD2 | CE2 | HE2 | 120.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OXT | C | CA | O | 175.4° | 179.7° |
| OXT | C | CA | N | 175.4° | 179.7° |
| OXT | C | O | HO | 0.0° | 0.3° |
| OXT | C | CA | CB | 5.0° | 0.3° |
| C | CA | N | CB | 179.6° | 180.0° |
| C | CA | N | C4A | 176.1° | 174.4° |
| CA | C | O | HO | 175.3° | 180.0° |
| C | CA | CB | CG | 86.2° | 90.7° |
| C | CA | CB | HB | 33.7° | 29.3° |
| C | CA | CB | HBA | 153.8° | 149.3° |
| O | C | CA | N | 9.2° | 0.0° |
| O | C | CA | CB | 170.4° | 180.0° |
| F | CE1 | CD1 | CG | 179.2° | 180.0° |
| F | CE1 | CZ | OH | 1.0° | 0.0° |
| F | CE1 | CZ | CD1 | 179.6° | 179.9° |
| F | CE1 | CZ | CE2 | 178.5° | 179.7° |
| F | CE1 | CD1 | HD1 | 0.8° | 0.1° |
| CA | N | C4A | C4 | 168.3° | 173.9° |
| N | CA | CB | CG | 93.4° | 89.3° |
| N | CA | CB | HB | 146.6° | 150.7° |
| N | CA | CB | HBA | 26.6° | 30.6° |
| CA | N | C4A | H4A | 11.7° | 6.1° |
| N | C4A | C4 | C3 | 3.8° | 0.0° |
| N | C4A | C4 | H4A | 180.0° | 180.0° |
| N | C4A | C4 | C5 | 178.1° | 180.0° |
| C4A | N | CA | CB | 3.5° | 5.6° |
| O2P | P | O1P | O3P | 139.0° | 120.0° |
| O2P | P | O1P | O4P | 110.4° | 120.0° |
| O2P | P | O3P | O4P | 110.1° | 120.0° |
| O2P | P | O1P | HO1P | 0.0° | 60.0° |
| O2P | P | O3P | HO3P | 0.0° | 179.9° |
| O2P | P | O4P | C5A | 68.5° | 55.0° |
| O1P | P | O3P | O4P | 115.3° | 120.0° |
| O1P | P | O3P | HO3P | 134.5° | 59.9° |
| O1P | P | O4P | C5A | 47.8° | 175.0° |
| O3P | P | O1P | HO1P | 139.0° | 60.0° |
| O3P | P | O4P | C5A | 167.3° | 65.0° |
| P | O4P | C5A | C5 | 156.9° | 180.0° |
| O4P | P | O1P | HO1P | 110.4° | 180.0° |
| O4P | P | O3P | HO3P | 110.2° | 60.1° |
| P | O4P | C5A | H5A | 83.1° | 60.0° |
| P | O4P | C5A | H5AA | 36.9° | 60.0° |
| C6 | N1 | C2 | HN | 180.0° | 179.8° |
| C6 | N1 | C2 | C3 | 0.0° | 0.1° |
| C6 | N1 | C2 | C2A | 179.0° | 179.8° |
| N1 | C6 | C5 | C4 | 1.0° | 0.5° |
| N1 | C6 | C5 | C5A | 179.9° | 179.8° |
| N1 | C6 | C5 | H6 | 180.0° | 179.6° |
| N1 | C2 | C3 | C2A | 179.1° | 179.9° |
| N1 | C2 | C3 | C4 | 1.7° | 0.1° |
| N1 | C2 | C3 | O3 | 178.5° | 180.0° |
| C2 | N1 | C6 | C5 | 1.5° | 0.4° |
| C2 | N1 | C6 | H6 | 178.5° | 180.0° |
| N1 | C2 | C2A | H2A | 180.0° | 0.0° |
| N1 | C2 | C2A | H2AA | 60.0° | 119.9° |
| N1 | C2 | C2A | H2AB | 60.0° | 120.1° |
| C2 | C3 | C4 | O3 | 176.8° | 180.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 0.0° |
| C2 | C3 | C4 | C4A | 179.8° | 179.9° |
| C2 | C3 | C4 | C5 | 2.0° | 0.0° |
| C3 | C2 | C2A | H2A | 0.9° | 180.0° |
| C3 | C2 | C2A | H2AA | 120.9° | 60.0° |
| C3 | C2 | C2A | H2AB | 119.1° | 60.0° |
| C3 | C2 | N1 | HN | 180.0° | 180.0° |
| C2A | C2 | C3 | C4 | 179.2° | 180.0° |
| C2A | C2 | C3 | O3 | 2.4° | 0.0° |
| C2 | C2A | H2A | H2AA | 120.0° | 120.0° |
| C2 | C2A | H2A | H2AB | 120.0° | 120.0° |
| C2 | C2A | H2AA | H2AB | 120.0° | 120.0° |
| C2A | C2 | N1 | HN | 1.0° | 0.1° |
| C4 | C3 | O3 | HO3 | 3.3° | 180.0° |
| C3 | C4 | C4A | C5 | 178.1° | 179.9° |
| C3 | C4 | C5 | C5A | 178.4° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.3° |
| C3 | C4 | C4A | H4A | 176.2° | 180.0° |
| O3 | C3 | C4 | C4A | 3.1° | 0.0° |
| O3 | C3 | C4 | C5 | 178.7° | 180.0° |
| C4A | C4 | C5 | C5A | 0.2° | 0.1° |
| C4A | C4 | C5 | C6 | 178.9° | 179.8° |
| C4 | C5 | C5A | C6 | 179.1° | 179.7° |
| C4 | C5 | C6 | H6 | 179.0° | 179.9° |
| C5 | C4 | C4A | H4A | 1.8° | 0.1° |
| C4 | C5 | C5A | O4P | 77.9° | 180.0° |
| C4 | C5 | C5A | H5A | 162.1° | 60.1° |
| C4 | C5 | C5A | H5AA | 42.1° | 59.9° |
| C5A | C5 | C6 | H6 | 0.1° | 0.2° |
| C5 | C5A | O4P | H5A | 120.0° | 120.0° |
| C5 | C5A | O4P | H5AA | 120.0° | 120.0° |
| C5 | C5A | H5A | H5AA | 120.5° | 120.0° |
| C6 | C5 | C5A | O4P | 101.2° | 0.3° |
| C6 | C5 | C5A | H5A | 18.8° | 120.2° |
| C6 | C5 | C5A | H5AA | 138.8° | 119.8° |
| C5 | C6 | N1 | HN | 178.6° | 179.7° |
| H6 | C6 | N1 | HN | 1.4° | 0.1° |
| CA | CB | CG | HB | 120.0° | 120.0° |
| CA | CB | CG | HBA | 120.0° | 120.0° |
| CA | CB | HB | HBA | 120.2° | 120.1° |
| CA | CB | CG | CD1 | 72.8° | 89.8° |
| CA | CB | CG | CD2 | 109.2° | 90.0° |
| CG | CB | HB | HBA | 120.1° | 120.0° |
| CB | CG | CD1 | CD2 | 178.0° | 179.8° |
| CB | CG | CD1 | CE1 | 178.6° | 180.0° |
| CB | CG | CD1 | HD1 | 1.4° | 0.1° |
| CB | CG | CD2 | CE2 | 178.8° | 180.0° |
| CB | CG | CD2 | HD2 | 1.2° | 0.0° |
| HB | CB | CG | CD1 | 47.2° | 150.2° |
| HB | CB | CG | CD2 | 130.8° | 30.0° |
| HBA | CB | CG | CD1 | 167.2° | 30.2° |
| HBA | CB | CG | CD2 | 10.8° | 150.0° |
| CG | CD1 | CE1 | CZ | 0.4° | 0.1° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.9° |
| CD1 | CG | CD2 | CE2 | 0.8° | 0.2° |
| CD1 | CG | CD2 | HD2 | 179.2° | 179.8° |
| CG | CD2 | CE2 | CZ | 0.1° | 0.0° |
| CD2 | CG | CD1 | CE1 | 0.6° | 0.2° |
| CD2 | CG | CD1 | HD1 | 179.4° | 179.7° |
| CG | CD2 | CE2 | HD2 | 180.0° | 180.0° |
| CG | CD2 | CE2 | HE2 | 179.8° | 179.7° |
| OH | CZ | CE1 | CE2 | 179.5° | 179.7° |
| OH | CZ | CE1 | CD1 | 179.4° | 180.0° |
| OH | CZ | CE2 | CD2 | 179.7° | 180.0° |
| OH | CZ | CE2 | HE2 | 0.3° | 0.3° |
| HOH | OH | CZ | CE1 | 180.0° | 90.3° |
| HOH | OH | CZ | CE2 | 0.5° | 90.1° |
| CZ | CE1 | CD1 | HD1 | 179.6° | 180.0° |
| CE1 | CZ | CE2 | CD2 | 0.8° | 0.3° |
| CE1 | CZ | CE2 | HE2 | 179.2° | 180.0° |
| CE2 | CZ | CE1 | CD1 | 1.1° | 0.4° |
| CZ | CE2 | CD2 | HE2 | 180.0° | 179.7° |
| CZ | CE2 | CD2 | HD2 | 179.9° | 180.0° |
| H2A | C2A | H2AA | H2AB | 120.0° | 120.0° |
| O4P | C5A | H5A | H5AA | 120.4° | 120.0° |
| HD2 | CD2 | CE2 | HE2 | 0.2° | 0.3° |
