64X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CH2 | CZ2 | doub | 1.38Å | 1.40Å | Aromatic |
| CH2 | CZ3 | sing | 1.39Å | 1.35Å | Aromatic |
| BR1 | CZ3 | sing | 1.89Å | 1.77Å | |
| CZ2 | CE2 | sing | 1.39Å | 1.39Å | Aromatic |
| CZ3 | CE3 | doub | 1.37Å | 1.46Å | Aromatic |
| CE2 | NE1 | sing | 1.38Å | 1.34Å | Aromatic |
| CE2 | CD2 | doub | 1.41Å | 1.38Å | Aromatic |
| CE3 | CD2 | sing | 1.40Å | 1.37Å | Aromatic |
| NE1 | CD1 | sing | 1.37Å | 1.39Å | Aromatic |
| CD2 | CG | sing | 1.46Å | 1.42Å | Aromatic |
| CD1 | CG | doub | 1.34Å | 1.35Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.55Å | |
| CB | CA | sing | 1.53Å | 1.50Å | |
| CA | N | sing | 1.47Å | 1.53Å | |
| CA | C | sing | 1.51Å | 1.58Å | |
| OXT | C | doub | 1.21Å | 1.26Å | |
| C | O | sing | 1.34Å | 1.31Å | |
| O | 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 | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CE3 | H8 | sing | 1.08Å | 1.08Å | |
| CH2 | H9 | sing | 1.08Å | 1.08Å | |
| CZ2 | H10 | sing | 1.08Å | 1.08Å | |
| NE1 | H11 | sing | 0.97Å | 1.00Å | |
| CD1 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CZ2 | CH2 | CZ3 | 120.0° | 120.7° |
| CH2 | CZ2 | CE2 | 120.6° | 119.8° |
| CZ2 | CH2 | H9 | 120.0° | 119.7° |
| CH2 | CZ2 | H10 | 119.7° | 120.1° |
| CH2 | CZ3 | BR1 | 123.5° | 119.8° |
| CH2 | CZ3 | CE3 | 117.7° | 120.5° |
| CZ3 | CH2 | H9 | 120.0° | 119.7° |
| BR1 | CZ3 | CE3 | 118.3° | 119.8° |
| CZ2 | CE2 | NE1 | 132.2° | 133.5° |
| CZ2 | CE2 | CD2 | 121.8° | 119.3° |
| CE2 | CZ2 | H10 | 119.7° | 120.1° |
| CZ3 | CE3 | CD2 | 123.2° | 119.8° |
| CZ3 | CE3 | H8 | 118.4° | 120.1° |
| NE1 | CE2 | CD2 | 106.0° | 107.2° |
| CE2 | NE1 | CD1 | 112.0° | 109.9° |
| CE2 | NE1 | H11 | 124.0° | 125.1° |
| CE2 | CD2 | CE3 | 116.5° | 119.9° |
| CE2 | CD2 | CG | 108.0° | 106.1° |
| CE3 | CD2 | CG | 135.5° | 134.0° |
| CD2 | CE3 | H8 | 118.4° | 120.1° |
| NE1 | CD1 | CG | 106.4° | 109.9° |
| CD1 | NE1 | H11 | 124.0° | 125.1° |
| NE1 | CD1 | H12 | 126.8° | 125.0° |
| CD2 | CG | CD1 | 107.6° | 107.0° |
| CD2 | CG | CB | 131.5° | 126.5° |
| CD1 | CG | CB | 120.8° | 126.5° |
| CG | CD1 | H12 | 126.8° | 125.0° |
| CG | CB | CA | 117.3° | 109.5° |
| CG | CB | H6 | 107.5° | 109.5° |
| CG | CB | H7 | 107.5° | 109.5° |
| CB | CA | N | 107.5° | 109.4° |
| CB | CA | C | 111.3° | 109.5° |
| CB | CA | H2 | 108.4° | 109.5° |
| CA | CB | H6 | 107.5° | 109.5° |
| CA | CB | H7 | 107.5° | 109.4° |
| N | CA | C | 113.8° | 109.4° |
| N | CA | H2 | 108.2° | 109.5° |
| CA | N | H3 | 109.5° | 111.1° |
| CA | N | H4 | 109.5° | 111.0° |
| CA | C | OXT | 113.2° | 120.1° |
| CA | C | O | 121.0° | 120.0° |
| C | CA | H2 | 107.5° | 109.5° |
| OXT | C | O | 125.8° | 119.9° |
| C | O | H1 | 109.5° | 117.0° |
| H3 | N | H4 | 109.4° | 111.0° |
| H6 | CB | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CZ2 | CH2 | CZ3 | H9 | 180.0° | 179.9° |
| CZ2 | CH2 | CZ3 | BR1 | 177.0° | 180.0° |
| CH2 | CZ2 | CE2 | H10 | 180.0° | 179.9° |
| CZ2 | CH2 | CZ3 | CE3 | 5.0° | 0.1° |
| CH2 | CZ2 | CE2 | NE1 | 179.6° | 179.9° |
| CH2 | CZ2 | CE2 | CD2 | 3.5° | 0.0° |
| CH2 | CZ3 | BR1 | CE3 | 172.0° | 180.0° |
| CZ3 | CH2 | CZ2 | CE2 | 5.3° | 0.1° |
| CH2 | CZ3 | CE3 | CD2 | 3.2° | 0.0° |
| CH2 | CZ3 | CE3 | H8 | 176.8° | 179.9° |
| CZ3 | CH2 | CZ2 | H10 | 174.7° | 180.0° |
| BR1 | CZ3 | CE3 | CD2 | 175.6° | 180.0° |
| BR1 | CZ3 | CE3 | H8 | 4.4° | 0.1° |
| BR1 | CZ3 | CH2 | H9 | 3.0° | 0.1° |
| CZ2 | CE2 | NE1 | CD2 | 177.2° | 180.0° |
| CZ2 | CE2 | CD2 | CE3 | 1.5° | 0.0° |
| CZ2 | CE2 | NE1 | CD1 | 176.5° | 179.8° |
| CZ2 | CE2 | CD2 | CG | 177.7° | 180.0° |
| CE2 | CZ2 | CH2 | H9 | 174.7° | 180.0° |
| CZ2 | CE2 | NE1 | H11 | 3.5° | 0.0° |
| CZ3 | CE3 | CD2 | CE2 | 1.4° | 0.0° |
| CZ3 | CE3 | CD2 | H8 | 180.0° | 179.9° |
| CZ3 | CE3 | CD2 | CG | 177.6° | 180.0° |
| CE3 | CZ3 | CH2 | H9 | 175.1° | 180.0° |
| NE1 | CE2 | CD2 | CE3 | 179.1° | 180.0° |
| CE2 | NE1 | CD1 | H11 | 180.0° | 179.8° |
| NE1 | CE2 | CD2 | CG | 0.1° | 0.0° |
| CE2 | NE1 | CD1 | CG | 1.4° | 0.3° |
| NE1 | CE2 | CZ2 | H10 | 0.4° | 0.0° |
| CE2 | NE1 | CD1 | H12 | 178.6° | 180.0° |
| CE2 | CD2 | CE3 | CG | 179.0° | 180.0° |
| CD2 | CE2 | NE1 | CD1 | 0.8° | 0.2° |
| CE2 | CD2 | CG | CD1 | 1.0° | 0.2° |
| CE2 | CD2 | CG | CB | 175.2° | 180.0° |
| CE2 | CD2 | CE3 | H8 | 178.6° | 179.9° |
| CD2 | CE2 | CZ2 | H10 | 176.5° | 180.0° |
| CD2 | CE2 | NE1 | H11 | 179.3° | 180.0° |
| CE3 | CD2 | CG | CD1 | 178.1° | 179.8° |
| CE3 | CD2 | CG | CB | 3.8° | 0.0° |
| NE1 | CD1 | CG | CD2 | 1.4° | 0.3° |
| NE1 | CD1 | CG | H12 | 180.0° | 179.7° |
| NE1 | CD1 | CG | CB | 176.4° | 179.9° |
| CD2 | CG | CD1 | CB | 175.0° | 179.8° |
| CD2 | CG | CB | CA | 53.6° | 85.0° |
| CD2 | CG | CB | H6 | 67.6° | 35.0° |
| CD2 | CG | CB | H7 | 174.7° | 155.0° |
| CG | CD2 | CE3 | H8 | 2.4° | 0.1° |
| CD2 | CG | CD1 | H12 | 178.6° | 180.0° |
| CD1 | CG | CB | CA | 132.8° | 95.3° |
| CD1 | CG | CB | H6 | 106.0° | 144.7° |
| CD1 | CG | CB | H7 | 11.7° | 24.7° |
| CG | CD1 | NE1 | H11 | 178.6° | 179.9° |
| CG | CB | CA | H6 | 121.1° | 120.0° |
| CG | CB | CA | H7 | 121.1° | 120.0° |
| CG | CB | CA | N | 82.6° | 65.0° |
| CG | CB | CA | C | 152.3° | 175.0° |
| CG | CB | CA | H2 | 34.2° | 55.0° |
| CG | CB | H6 | H7 | 116.4° | 120.0° |
| CB | CG | CD1 | H12 | 3.7° | 0.2° |
| CB | CA | N | C | 123.6° | 120.0° |
| CB | CA | N | H2 | 116.9° | 120.0° |
| CB | CA | C | H2 | 118.6° | 120.0° |
| CB | CA | C | OXT | 73.2° | 100.0° |
| CB | CA | C | O | 107.2° | 80.3° |
| CB | CA | N | H3 | 180.0° | 60.0° |
| CB | CA | N | H4 | 60.0° | 64.0° |
| CA | CB | H6 | H7 | 116.5° | 119.9° |
| N | CA | C | H2 | 119.8° | 120.1° |
| N | CA | C | OXT | 165.3° | 19.9° |
| N | CA | C | O | 14.4° | 159.8° |
| CA | N | H3 | H4 | 120.0° | 123.9° |
| N | CA | CB | H6 | 156.3° | 55.0° |
| N | CA | CB | H7 | 38.6° | 175.0° |
| CA | C | OXT | O | 179.6° | 179.7° |
| CA | C | O | H1 | 179.6° | 179.7° |
| C | CA | N | H3 | 56.4° | 60.0° |
| C | CA | N | H4 | 63.6° | 176.1° |
| C | CA | CB | H6 | 31.2° | 64.9° |
| C | CA | CB | H7 | 86.6° | 55.0° |
| OXT | C | O | H1 | 0.0° | 0.0° |
| OXT | C | CA | H2 | 45.5° | 140.0° |
| O | C | CA | H2 | 134.2° | 39.7° |
| H2 | CA | N | H3 | 63.1° | 180.0° |
| H2 | CA | N | H4 | 177.0° | 56.0° |
| H2 | CA | CB | H6 | 86.9° | 175.0° |
| H2 | CA | CB | H7 | 155.4° | 65.0° |
| H9 | CH2 | CZ2 | H10 | 5.3° | 0.1° |
| H11 | NE1 | CD1 | H12 | 1.3° | 0.2° |
