A1AFA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL9 | C5 | sing | 1.74Å | 1.73Å | |
| C5 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | CL10 | sing | 1.74Å | 1.72Å | |
| C6 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.47Å | |
| N | C7 | sing | 1.35Å | 1.37Å | |
| N | CA | sing | 1.46Å | 1.45Å | |
| C7 | O8 | doub | 1.22Å | 1.22Å | |
| O | C | doub | 1.21Å | 1.26Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| C | OXT | sing | 1.34Å | 1.26Å | |
| CD2 | CE2 | doub | 1.38Å | 1.37Å | Aromatic |
| CD2 | CG | sing | 1.38Å | 1.37Å | Aromatic |
| CB | CG | sing | 1.51Å | 1.49Å | |
| CE2 | CZ | sing | 1.38Å | 1.37Å | Aromatic |
| CG | CD1 | doub | 1.38Å | 1.37Å | Aromatic |
| CZ | CE1 | doub | 1.38Å | 1.37Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.38Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CB | H3 | sing | 1.09Å | 1.10Å | |
| CB | H4 | sing | 1.09Å | 1.10Å | |
| CD1 | H5 | sing | 1.08Å | 1.08Å | |
| CD2 | H6 | sing | 1.08Å | 1.08Å | |
| CE1 | H7 | sing | 1.08Å | 1.08Å | |
| CE2 | H8 | sing | 1.08Å | 1.08Å | |
| CZ | H9 | sing | 1.08Å | 1.08Å | |
| OXT | H10 | sing | 0.97Å | 0.95Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL9 | C5 | C3 | 118.8° | 119.8° |
| CL9 | C5 | C2 | 120.8° | 119.8° |
| C3 | C5 | C2 | 120.4° | 120.3° |
| C5 | C3 | C6 | 119.6° | 120.1° |
| C5 | C3 | H13 | 120.2° | 119.9° |
| C5 | C2 | C1 | 120.2° | 120.2° |
| C5 | C2 | H12 | 119.9° | 119.9° |
| C3 | C6 | CL10 | 119.9° | 120.1° |
| C3 | C6 | C4 | 119.7° | 119.8° |
| C6 | C3 | H13 | 120.2° | 120.0° |
| C2 | C1 | C4 | 118.9° | 119.9° |
| C2 | C1 | H11 | 120.6° | 120.1° |
| C1 | C2 | H12 | 119.9° | 119.9° |
| CL10 | C6 | C4 | 120.4° | 120.1° |
| C6 | C4 | C1 | 121.2° | 119.7° |
| C6 | C4 | C7 | 119.1° | 120.1° |
| C1 | C4 | C7 | 119.8° | 120.1° |
| C4 | C1 | H11 | 120.5° | 120.0° |
| C4 | C7 | N | 114.6° | 120.0° |
| C4 | C7 | O8 | 119.6° | 120.0° |
| C7 | N | CA | 119.3° | 120.0° |
| N | C7 | O8 | 125.8° | 120.0° |
| C7 | N | H1 | 120.3° | 120.0° |
| N | CA | C | 113.7° | 109.5° |
| N | CA | CB | 113.1° | 109.5° |
| CA | N | H1 | 120.4° | 120.0° |
| N | CA | H2 | 109.2° | 109.5° |
| O | C | CA | 115.1° | 120.0° |
| O | C | OXT | 130.3° | 120.0° |
| C | CA | CB | 104.2° | 109.5° |
| CA | C | OXT | 114.6° | 120.0° |
| C | CA | H2 | 108.2° | 109.4° |
| CA | CB | CG | 110.7° | 109.5° |
| CB | CA | H2 | 108.2° | 109.5° |
| CA | CB | H3 | 109.2° | 109.5° |
| CA | CB | H4 | 109.2° | 109.5° |
| C | OXT | H10 | 109.5° | 117.0° |
| CE2 | CD2 | CG | 120.8° | 120.0° |
| CD2 | CE2 | CZ | 119.9° | 120.0° |
| CE2 | CD2 | H6 | 119.6° | 120.1° |
| CD2 | CE2 | H8 | 120.0° | 120.0° |
| CD2 | CG | CB | 120.3° | 120.0° |
| CD2 | CG | CD1 | 119.0° | 120.0° |
| CG | CD2 | H6 | 119.6° | 120.0° |
| CB | CG | CD1 | 120.7° | 120.1° |
| CG | CB | H3 | 109.2° | 109.4° |
| CG | CB | H4 | 109.1° | 109.5° |
| CE2 | CZ | CE1 | 119.6° | 120.0° |
| CZ | CE2 | H8 | 120.0° | 120.0° |
| CE2 | CZ | H9 | 120.2° | 120.0° |
| CG | CD1 | CE1 | 120.4° | 120.0° |
| CG | CD1 | H5 | 119.8° | 120.0° |
| CZ | CE1 | CD1 | 120.2° | 120.0° |
| CZ | CE1 | H7 | 119.9° | 119.9° |
| CE1 | CZ | H9 | 120.2° | 120.0° |
| CE1 | CD1 | H5 | 119.8° | 119.9° |
| CD1 | CE1 | H7 | 119.9° | 120.1° |
| H3 | CB | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL9 | C5 | C3 | C2 | 180.0° | 179.8° |
| CL9 | C5 | C3 | C6 | 179.9° | 180.0° |
| CL9 | C5 | C2 | C1 | 179.9° | 180.0° |
| CL9 | C5 | C2 | H12 | 0.1° | 0.2° |
| CL9 | C5 | C3 | H13 | 0.1° | 0.3° |
| C5 | C3 | C6 | H13 | 180.0° | 179.8° |
| C3 | C5 | C2 | C1 | 0.1° | 0.3° |
| C5 | C3 | C6 | CL10 | 179.9° | 180.0° |
| C5 | C3 | C6 | C4 | 0.1° | 0.0° |
| C3 | C5 | C2 | H12 | 179.9° | 180.0° |
| C2 | C5 | C3 | C6 | 0.1° | 0.2° |
| C5 | C2 | C1 | H12 | 180.0° | 179.7° |
| C5 | C2 | C1 | C4 | 0.3° | 0.0° |
| C5 | C2 | C1 | H11 | 179.7° | 180.0° |
| C2 | C5 | C3 | H13 | 179.9° | 180.0° |
| C3 | C6 | CL10 | C4 | 179.9° | 180.0° |
| C3 | C6 | C4 | C1 | 0.2° | 0.3° |
| C3 | C6 | C4 | C7 | 179.7° | 180.0° |
| C2 | C1 | C4 | C6 | 0.4° | 0.2° |
| C2 | C1 | C4 | H11 | 180.0° | 180.0° |
| C2 | C1 | C4 | C7 | 179.8° | 180.0° |
| CL10 | C6 | C4 | C1 | 179.7° | 179.7° |
| CL10 | C6 | C4 | C7 | 0.2° | 0.0° |
| CL10 | C6 | C3 | H13 | 0.1° | 0.3° |
| C6 | C4 | C1 | C7 | 179.5° | 179.8° |
| C6 | C4 | C7 | N | 85.7° | 180.0° |
| C6 | C4 | C7 | O8 | 94.9° | 0.0° |
| C6 | C4 | C1 | H11 | 179.7° | 179.8° |
| C4 | C6 | C3 | H13 | 180.0° | 179.7° |
| C1 | C4 | C7 | N | 94.8° | 0.2° |
| C1 | C4 | C7 | O8 | 84.6° | 179.8° |
| C4 | C1 | C2 | H12 | 179.7° | 179.8° |
| C4 | C7 | N | O8 | 179.3° | 180.0° |
| C4 | C7 | N | CA | 167.6° | 180.0° |
| C4 | C7 | N | H1 | 12.4° | 0.0° |
| C7 | C4 | C1 | H11 | 0.2° | 0.0° |
| C7 | N | CA | H1 | 180.0° | 179.9° |
| C7 | N | CA | C | 123.1° | 85.0° |
| C7 | N | CA | CB | 118.4° | 155.0° |
| C7 | N | CA | H2 | 2.1° | 35.0° |
| CA | N | C7 | O8 | 11.7° | 0.0° |
| N | CA | C | O | 10.0° | 0.0° |
| N | CA | C | CB | 123.5° | 120.0° |
| N | CA | C | H2 | 121.5° | 120.0° |
| N | CA | CB | H2 | 121.1° | 120.0° |
| N | CA | C | OXT | 170.0° | 180.0° |
| N | CA | CB | CG | 86.0° | 64.9° |
| N | CA | CB | H3 | 34.2° | 55.0° |
| N | CA | CB | H4 | 153.9° | 175.0° |
| O8 | C7 | N | H1 | 168.3° | 179.9° |
| O | C | CA | OXT | 180.0° | 180.0° |
| O | C | CA | CB | 113.5° | 120.0° |
| O | C | CA | H2 | 131.5° | 120.0° |
| O | C | OXT | H10 | 0.0° | 0.0° |
| C | CA | CB | H2 | 115.0° | 119.9° |
| C | CA | CB | CG | 150.1° | 175.0° |
| C | CA | N | H1 | 56.9° | 95.0° |
| C | CA | CB | H3 | 89.7° | 65.0° |
| C | CA | CB | H4 | 29.9° | 54.9° |
| CA | C | OXT | H10 | 180.0° | 180.0° |
| CB | CA | C | OXT | 66.5° | 59.9° |
| CA | CB | CG | CD2 | 86.6° | 90.3° |
| CA | CB | CG | H3 | 120.2° | 120.0° |
| CA | CB | CG | H4 | 120.2° | 120.0° |
| CA | CB | CG | CD1 | 93.6° | 89.9° |
| CB | CA | N | H1 | 61.6° | 25.1° |
| CA | CB | H3 | H4 | 119.4° | 120.0° |
| OXT | C | CA | H2 | 48.5° | 60.0° |
| CE2 | CD2 | CG | H6 | 180.0° | 179.9° |
| CE2 | CD2 | CG | CB | 179.8° | 180.0° |
| CD2 | CE2 | CZ | H8 | 180.0° | 180.0° |
| CE2 | CD2 | CG | CD1 | 0.1° | 0.2° |
| CD2 | CE2 | CZ | CE1 | 0.0° | 0.3° |
| CD2 | CE2 | CZ | H9 | 179.9° | 180.0° |
| CD2 | CG | CB | CD1 | 179.8° | 179.8° |
| CG | CD2 | CE2 | CZ | 0.1° | 0.0° |
| CD2 | CG | CD1 | CE1 | 0.1° | 0.2° |
| CD2 | CG | CB | H3 | 33.6° | 149.7° |
| CD2 | CG | CB | H4 | 153.3° | 29.8° |
| CD2 | CG | CD1 | H5 | 180.0° | 179.8° |
| CG | CD2 | CE2 | H8 | 179.9° | 179.9° |
| CB | CG | CD1 | CE1 | 179.9° | 180.0° |
| CG | CB | CA | H2 | 35.1° | 55.1° |
| CG | CB | H3 | H4 | 119.4° | 120.0° |
| CB | CG | CD1 | H5 | 0.1° | 0.0° |
| CB | CG | CD2 | H6 | 0.2° | 0.1° |
| CE2 | CZ | CE1 | H9 | 180.0° | 179.7° |
| CE2 | CZ | CE1 | CD1 | 0.1° | 0.3° |
| CZ | CE2 | CD2 | H6 | 179.9° | 179.9° |
| CE2 | CZ | CE1 | H7 | 179.9° | 179.7° |
| CG | CD1 | CE1 | CZ | 0.1° | 0.0° |
| CG | CD1 | CE1 | H5 | 180.0° | 180.0° |
| CD1 | CG | CB | H3 | 146.2° | 30.0° |
| CD1 | CG | CB | H4 | 26.6° | 150.0° |
| CD1 | CG | CD2 | H6 | 179.9° | 179.7° |
| CG | CD1 | CE1 | H7 | 179.8° | 180.0° |
| CZ | CE1 | CD1 | H7 | 180.0° | 180.0° |
| CZ | CE1 | CD1 | H5 | 179.9° | 180.0° |
| CE1 | CZ | CE2 | H8 | 180.0° | 179.7° |
| CD1 | CE1 | CZ | H9 | 179.9° | 180.0° |
| H1 | N | CA | H2 | 177.9° | 145.0° |
| H2 | CA | CB | H3 | 155.3° | 175.0° |
| H2 | CA | CB | H4 | 85.1° | 65.0° |
| H5 | CD1 | CE1 | H7 | 0.1° | 0.0° |
| H6 | CD2 | CE2 | H8 | 0.1° | 0.0° |
| H7 | CE1 | CZ | H9 | 0.1° | 0.0° |
| H8 | CE2 | CZ | H9 | 0.0° | 0.0° |
| H11 | C1 | C2 | H12 | 0.3° | 0.2° |
