A1H58
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CB | CD2 | sing | 1.51Å | 1.50Å | |
| CG | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.37Å | 1.39Å | Aromatic |
| CE1 | CZ | doub | 1.37Å | 1.36Å | Aromatic |
| CZ | NE2 | sing | 1.34Å | 1.34Å | Aromatic |
| NE2 | CD2 | doub | 1.35Å | 1.34Å | Aromatic |
| CD2 | CG | sing | 1.39Å | 1.39Å | Aromatic |
| NE2 | PT1 | sing | 2.02Å | 1.89Å | |
| CL1 | PT1 | sing | 2.30Å | 1.92Å | |
| N1 | PT1 | sing | 2.01Å | 1.89Å | |
| CB | H1 | sing | 0.97Å | 1.10Å | |
| CB | H2 | sing | 0.97Å | 1.10Å | |
| CB | H3 | sing | 0.97Å | 1.10Å | |
| CG | H4 | sing | 0.93Å | 1.08Å | |
| CD1 | H5 | sing | 0.94Å | 1.08Å | |
| CE1 | H6 | sing | 0.94Å | 1.08Å | |
| CZ | H7 | sing | 0.94Å | 1.08Å | |
| N1 | H8 | sing | 0.90Å | 1.00Å | |
| N1 | H9 | sing | 0.90Å | 1.00Å | |
| H10 | N1 | sing | 0.90Å | 1.00Å | |
| CL2 | PT1 | sing | 2.30Å | 42.63Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CB | CD2 | NE2 | 118.7° | 117.3° |
| CB | CD2 | CG | 119.7° | 121.7° |
| CD2 | CB | H1 | 109.5° | 109.9° |
| CD2 | CB | H2 | 109.4° | 109.6° |
| CD2 | CB | H3 | 109.5° | 109.5° |
| CG | CD1 | CE1 | 120.7° | 119.1° |
| CD1 | CG | CD2 | 117.3° | 119.7° |
| CD1 | CG | H4 | 121.3° | 120.4° |
| CG | CD1 | H5 | 119.7° | 120.4° |
| CD1 | CE1 | CZ | 118.4° | 118.4° |
| CE1 | CD1 | H5 | 119.7° | 120.4° |
| CD1 | CE1 | H6 | 120.8° | 120.9° |
| CE1 | CZ | NE2 | 122.1° | 123.8° |
| CZ | CE1 | H6 | 120.8° | 120.7° |
| CE1 | CZ | H7 | 118.9° | 118.4° |
| CZ | NE2 | CD2 | 119.9° | 118.1° |
| CZ | NE2 | PT1 | 109.1° | 115.0° |
| NE2 | CZ | H7 | 118.9° | 117.8° |
| NE2 | CD2 | CG | 121.6° | 121.0° |
| CD2 | NE2 | PT1 | 126.3° | 126.9° |
| CD2 | CG | H4 | 121.3° | 119.8° |
| NE2 | PT1 | CL1 | 90.9° | 90.0° |
| NE2 | PT1 | N1 | 89.3° | 178.8° |
| NE2 | PT1 | CL2 | 123.3° | 90.0° |
| CL1 | PT1 | N1 | 176.4° | 90.0° |
| CL1 | PT1 | CL2 | 109.6° | 179.1° |
| PT1 | N1 | H8 | 109.5° | 110.9° |
| PT1 | N1 | H9 | 109.5° | 110.9° |
| PT1 | N1 | H10 | 109.5° | 110.9° |
| N1 | PT1 | CL2 | 73.2° | 90.0° |
| H1 | CB | H2 | 109.5° | 108.8° |
| H1 | CB | H3 | 109.4° | 109.5° |
| H2 | CB | H3 | 109.5° | 109.4° |
| H8 | N1 | H9 | 109.5° | 108.0° |
| H8 | N1 | H10 | 109.5° | 108.0° |
| H9 | N1 | H10 | 109.5° | 108.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CB | CD2 | CG | CD1 | 179.9° | 180.0° |
| CB | CD2 | NE2 | CZ | 179.8° | 179.9° |
| CB | CD2 | NE2 | CG | 179.5° | 179.9° |
| CB | CD2 | NE2 | PT1 | 27.4° | 3.0° |
| CD2 | CB | H1 | H2 | 120.0° | 120.0° |
| CD2 | CB | H1 | H3 | 120.0° | 120.4° |
| CD2 | CB | H2 | H3 | 120.0° | 120.1° |
| CB | CD2 | CG | H4 | 0.1° | 0.1° |
| CG | CD1 | CE1 | H5 | 180.0° | 180.0° |
| CG | CD1 | CE1 | CZ | 0.1° | 0.0° |
| CD1 | CG | CD2 | NE2 | 0.4° | 0.2° |
| CD1 | CG | CD2 | H4 | 180.0° | 179.9° |
| CG | CD1 | CE1 | H6 | 179.9° | 179.9° |
| CD1 | CE1 | CZ | H6 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | NE2 | 0.1° | 0.1° |
| CE1 | CD1 | CG | CD2 | 0.3° | 0.0° |
| CE1 | CD1 | CG | H4 | 179.7° | 179.9° |
| CD1 | CE1 | CZ | H7 | 179.9° | 179.9° |
| CE1 | CZ | NE2 | H7 | 180.0° | 179.8° |
| CE1 | CZ | NE2 | CD2 | 0.0° | 0.3° |
| CE1 | CZ | NE2 | PT1 | 157.0° | 177.2° |
| CZ | CE1 | CD1 | H5 | 179.9° | 180.0° |
| CZ | NE2 | CD2 | PT1 | 152.8° | 177.1° |
| CZ | NE2 | CD2 | CG | 0.3° | 0.3° |
| CZ | NE2 | PT1 | CL1 | 130.9° | 77.3° |
| CZ | NE2 | PT1 | N1 | 52.7° | 11.6° |
| NE2 | CZ | CE1 | H6 | 179.9° | 179.8° |
| CZ | NE2 | PT1 | CL2 | 16.6° | 101.8° |
| CD2 | NE2 | PT1 | CL1 | 73.9° | 99.8° |
| CD2 | NE2 | PT1 | N1 | 102.5° | 171.2° |
| NE2 | CD2 | CB | H1 | 89.8° | 161.6° |
| NE2 | CD2 | CB | H2 | 150.3° | 42.0° |
| NE2 | CD2 | CB | H3 | 30.2° | 78.1° |
| NE2 | CD2 | CG | H4 | 179.6° | 179.9° |
| CD2 | NE2 | CZ | H7 | 180.0° | 179.9° |
| CD2 | NE2 | PT1 | CL2 | 171.8° | 81.0° |
| CG | CD2 | NE2 | PT1 | 153.1° | 176.8° |
| CG | CD2 | CB | H1 | 89.7° | 18.6° |
| CG | CD2 | CB | H2 | 30.2° | 138.1° |
| CG | CD2 | CB | H3 | 150.3° | 101.8° |
| CD2 | CG | CD1 | H5 | 179.7° | 180.0° |
| NE2 | PT1 | CL1 | N1 | 93.5° | 178.8° |
| NE2 | PT1 | CL1 | CL2 | 126.0° | 89.7° |
| NE2 | PT1 | N1 | CL2 | 125.2° | 90.2° |
| PT1 | NE2 | CZ | H7 | 23.0° | 2.6° |
| NE2 | PT1 | N1 | H8 | 180.0° | 166.6° |
| NE2 | PT1 | N1 | H9 | 60.0° | 46.6° |
| NE2 | PT1 | N1 | H10 | 60.0° | 73.4° |
| CL1 | PT1 | N1 | CL2 | 141.2° | 179.1° |
| CL1 | PT1 | N1 | H8 | 86.4° | 104.4° |
| CL1 | PT1 | N1 | H9 | 33.6° | 135.5° |
| CL1 | PT1 | N1 | H10 | 153.6° | 15.6° |
| PT1 | N1 | H8 | H9 | 120.0° | 121.7° |
| PT1 | N1 | H8 | H10 | 120.0° | 121.7° |
| PT1 | N1 | H9 | H10 | 120.0° | 121.7° |
| H1 | CB | H2 | H3 | 120.0° | 119.6° |
| H4 | CG | CD1 | H5 | 0.3° | 0.1° |
| H5 | CD1 | CE1 | H6 | 0.1° | 0.1° |
| H6 | CE1 | CZ | H7 | 0.1° | 0.0° |
| H8 | N1 | H9 | H10 | 120.0° | 116.5° |
| H8 | N1 | PT1 | CL2 | 54.8° | 76.4° |
| H9 | N1 | PT1 | CL2 | 174.8° | 43.6° |
| H10 | N1 | PT1 | CL2 | 65.2° | 163.6° |
