48L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C6 | doub | 1.29Å | 1.28Å | |
| N | C7 | sing | 1.47Å | 1.49Å | |
| CG1 | CD1 | doub | 1.38Å | 1.40Å | Aromatic |
| CG1 | CD2 | sing | 1.38Å | 1.40Å | Aromatic |
| CG1 | C8 | sing | 1.51Å | 1.53Å | |
| CG2 | CD3 | doub | 1.38Å | 1.40Å | Aromatic |
| CG2 | CD4 | sing | 1.39Å | 1.40Å | Aromatic |
| CG2 | C7 | sing | 1.51Å | 1.53Å | |
| CG3 | CD5 | doub | 1.40Å | 1.40Å | Aromatic |
| CG3 | CD6 | sing | 1.40Å | 1.41Å | Aromatic |
| CG3 | C6 | sing | 1.48Å | 1.50Å | |
| CD1 | CE1 | sing | 1.38Å | 1.40Å | Aromatic |
| CD2 | CE2 | doub | 1.38Å | 1.39Å | Aromatic |
| CD3 | CE4 | sing | 1.38Å | 1.39Å | Aromatic |
| CD4 | CE3 | doub | 1.38Å | 1.39Å | Aromatic |
| CD4 | F | sing | 1.35Å | 1.35Å | |
| CD5 | CE5 | sing | 1.38Å | 1.39Å | Aromatic |
| CD6 | CE6 | doub | 1.38Å | 1.40Å | Aromatic |
| CD6 | O6 | sing | 1.36Å | 1.38Å | |
| CE1 | CZ1 | doub | 1.38Å | 1.39Å | Aromatic |
| CE2 | CZ1 | sing | 1.38Å | 1.39Å | Aromatic |
| CE3 | CZ2 | sing | 1.38Å | 1.39Å | Aromatic |
| CE4 | CZ2 | doub | 1.38Å | 1.39Å | Aromatic |
| CE5 | CZ3 | doub | 1.39Å | 1.39Å | Aromatic |
| CE6 | CZ3 | sing | 1.39Å | 1.39Å | Aromatic |
| CZ3 | O3 | sing | 1.36Å | 1.37Å | |
| CM1 | O3 | sing | 1.43Å | 1.45Å | |
| CM2 | C9 | sing | 1.53Å | 1.54Å | |
| CM3 | C9 | sing | 1.53Å | 1.54Å | |
| C1 | N1 | sing | 1.33Å | 1.34Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C4 | sing | 1.50Å | 1.53Å | |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| N2 | C3 | sing | 1.47Å | 1.48Å | |
| N2 | C4 | sing | 1.47Å | 1.49Å | |
| N2 | C5 | sing | 1.35Å | 1.36Å | |
| N3 | C5 | sing | 1.35Å | 1.35Å | |
| N3 | C6 | sing | 1.38Å | 1.42Å | |
| N3 | C8 | sing | 1.47Å | 1.46Å | |
| C5 | O5 | doub | 1.22Å | 1.22Å | |
| O6 | C9 | sing | 1.43Å | 1.45Å | |
| C7 | C8 | sing | 1.54Å | 1.55Å | |
| CZ1 | CL | sing | 1.74Å | 1.73Å | |
| CE4 | BR | sing | 1.89Å | 1.90Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CD3 | HD3 | sing | 1.08Å | 1.08Å | |
| CD5 | HD5 | sing | 1.08Å | 1.08Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CE3 | HE3 | sing | 1.08Å | 1.08Å | |
| CE5 | HE5 | sing | 1.08Å | 1.08Å | |
| CE6 | HE6 | sing | 1.08Å | 1.08Å | |
| CZ2 | HZ2 | sing | 1.08Å | 1.08Å | |
| CM1 | HM11 | sing | 1.09Å | 1.10Å | |
| CM1 | HM12 | sing | 1.09Å | 1.10Å | |
| CM1 | HM13 | sing | 1.09Å | 1.10Å | |
| CM2 | HM21 | sing | 1.09Å | 1.10Å | |
| CM2 | HM22 | sing | 1.09Å | 1.10Å | |
| CM2 | HM23 | sing | 1.09Å | 1.10Å | |
| CM3 | HM31 | sing | 1.09Å | 1.10Å | |
| CM3 | HM32 | sing | 1.09Å | 1.10Å | |
| CM3 | HM33 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N | C7 | 109.2° | 110.2° |
| N | C6 | CG3 | 121.1° | 122.9° |
| N | C6 | N3 | 114.1° | 114.1° |
| N | C7 | CG2 | 115.3° | 110.5° |
| N | C7 | C8 | 102.9° | 104.1° |
| N | C7 | H7 | 108.1° | 110.5° |
| CD1 | CG1 | CD2 | 119.0° | 120.0° |
| CD1 | CG1 | C8 | 122.3° | 120.0° |
| CG1 | CD1 | CE1 | 120.5° | 120.1° |
| CG1 | CD1 | HD1 | 119.7° | 119.9° |
| CD2 | CG1 | C8 | 118.7° | 120.0° |
| CG1 | CD2 | CE2 | 120.6° | 120.0° |
| CG1 | CD2 | HD2 | 119.7° | 120.0° |
| CG1 | C8 | N3 | 112.6° | 110.7° |
| CG1 | C8 | C7 | 115.1° | 110.6° |
| CG1 | C8 | H8 | 108.6° | 110.6° |
| CD3 | CG2 | CD4 | 118.8° | 120.0° |
| CD3 | CG2 | C7 | 121.0° | 120.1° |
| CG2 | CD3 | CE4 | 120.3° | 120.0° |
| CG2 | CD3 | HD3 | 119.8° | 120.0° |
| CD4 | CG2 | C7 | 120.2° | 120.0° |
| CG2 | CD4 | CE3 | 120.8° | 119.9° |
| CG2 | CD4 | F | 120.6° | 120.1° |
| CG2 | C7 | C8 | 115.2° | 110.5° |
| CG2 | C7 | H7 | 107.6° | 110.5° |
| CD5 | CG3 | CD6 | 118.2° | 119.8° |
| CD5 | CG3 | C6 | 118.1° | 120.1° |
| CG3 | CD5 | CE5 | 120.9° | 120.0° |
| CG3 | CD5 | HD5 | 119.6° | 120.0° |
| CD6 | CG3 | C6 | 123.7° | 120.1° |
| CG3 | CD6 | CE6 | 120.3° | 119.8° |
| CG3 | CD6 | O6 | 119.7° | 120.1° |
| CG3 | C6 | N3 | 123.8° | 123.0° |
| CD1 | CE1 | CZ1 | 119.8° | 120.0° |
| CE1 | CD1 | HD1 | 119.8° | 120.0° |
| CD1 | CE1 | HE1 | 120.1° | 120.0° |
| CD2 | CE2 | CZ1 | 120.1° | 120.0° |
| CE2 | CD2 | HD2 | 119.7° | 120.0° |
| CD2 | CE2 | HE2 | 120.0° | 120.0° |
| CD3 | CE4 | CZ2 | 120.6° | 120.1° |
| CD3 | CE4 | BR | 119.6° | 120.0° |
| CE4 | CD3 | HD3 | 119.9° | 120.0° |
| CE3 | CD4 | F | 118.6° | 120.0° |
| CD4 | CE3 | CZ2 | 120.1° | 120.0° |
| CD4 | CE3 | HE3 | 119.9° | 120.0° |
| CD5 | CE5 | CZ3 | 120.1° | 120.2° |
| CE5 | CD5 | HD5 | 119.6° | 120.0° |
| CD5 | CE5 | HE5 | 119.9° | 119.9° |
| CE6 | CD6 | O6 | 119.8° | 120.1° |
| CD6 | CE6 | CZ3 | 120.4° | 120.0° |
| CD6 | CE6 | HE6 | 119.8° | 120.0° |
| CD6 | O6 | C9 | 126.4° | 117.0° |
| CE1 | CZ1 | CE2 | 120.0° | 120.0° |
| CE1 | CZ1 | CL | 120.6° | 120.0° |
| CZ1 | CE1 | HE1 | 120.1° | 120.0° |
| CE2 | CZ1 | CL | 119.4° | 120.0° |
| CZ1 | CE2 | HE2 | 119.9° | 120.0° |
| CE3 | CZ2 | CE4 | 119.4° | 120.0° |
| CZ2 | CE3 | HE3 | 120.0° | 120.0° |
| CE3 | CZ2 | HZ2 | 120.3° | 120.0° |
| CZ2 | CE4 | BR | 119.8° | 120.0° |
| CE4 | CZ2 | HZ2 | 120.3° | 120.0° |
| CE5 | CZ3 | CE6 | 119.8° | 120.2° |
| CE5 | CZ3 | O3 | 119.2° | 119.9° |
| CZ3 | CE5 | HE5 | 119.9° | 119.9° |
| CE6 | CZ3 | O3 | 121.0° | 119.9° |
| CZ3 | CE6 | HE6 | 119.8° | 120.0° |
| CZ3 | O3 | CM1 | 120.1° | 117.0° |
| O3 | CM1 | HM11 | 109.5° | 109.5° |
| O3 | CM1 | HM12 | 109.5° | 109.4° |
| O3 | CM1 | HM13 | 109.5° | 109.5° |
| CM2 | C9 | CM3 | 110.2° | 109.5° |
| CM2 | C9 | O6 | 110.6° | 109.5° |
| C9 | CM2 | HM21 | 109.5° | 109.5° |
| C9 | CM2 | HM22 | 109.5° | 109.5° |
| C9 | CM2 | HM23 | 109.5° | 109.5° |
| CM2 | C9 | H9 | 109.4° | 109.4° |
| CM3 | C9 | O6 | 106.4° | 109.5° |
| C9 | CM3 | HM31 | 109.5° | 109.4° |
| C9 | CM3 | HM32 | 109.5° | 109.4° |
| C9 | CM3 | HM33 | 109.5° | 109.5° |
| CM3 | C9 | H9 | 109.5° | 109.5° |
| N1 | C1 | O1 | 118.0° | 118.5° |
| N1 | C1 | C4 | 118.8° | 123.0° |
| C1 | N1 | C2 | 124.5° | 124.6° |
| C1 | N1 | HN1 | 117.8° | 117.7° |
| O1 | C1 | C4 | 123.2° | 118.4° |
| C1 | C4 | N2 | 117.5° | 108.9° |
| C1 | C4 | H41 | 107.4° | 109.5° |
| C1 | C4 | H42 | 107.4° | 109.6° |
| N1 | C2 | C3 | 112.1° | 110.8° |
| C2 | N1 | HN1 | 117.7° | 117.7° |
| N1 | C2 | H21 | 108.8° | 109.2° |
| N1 | C2 | H22 | 108.8° | 109.2° |
| C2 | C3 | N2 | 111.9° | 108.2° |
| C3 | C2 | H21 | 108.8° | 109.2° |
| C3 | C2 | H22 | 108.8° | 109.3° |
| C2 | C3 | H31 | 108.9° | 109.7° |
| C2 | C3 | H32 | 108.9° | 109.7° |
| C3 | N2 | C4 | 112.5° | 117.5° |
| C3 | N2 | C5 | 124.8° | 121.3° |
| N2 | C3 | H31 | 108.9° | 109.7° |
| N2 | C3 | H32 | 108.8° | 109.7° |
| C4 | N2 | C5 | 120.1° | 121.2° |
| N2 | C4 | H41 | 107.4° | 109.1° |
| N2 | C4 | H42 | 107.4° | 109.9° |
| N2 | C5 | N3 | 119.5° | 120.0° |
| N2 | C5 | O5 | 119.6° | 120.0° |
| C5 | N3 | C6 | 133.6° | 125.9° |
| C5 | N3 | C8 | 119.7° | 125.9° |
| N3 | C5 | O5 | 120.8° | 120.0° |
| C6 | N3 | C8 | 105.6° | 108.2° |
| N3 | C8 | C7 | 102.4° | 103.4° |
| N3 | C8 | H8 | 109.5° | 110.6° |
| O6 | C9 | H9 | 110.8° | 109.5° |
| C8 | C7 | H7 | 107.3° | 110.6° |
| C7 | C8 | H8 | 108.4° | 110.8° |
| HM11 | CM1 | HM12 | 109.5° | 109.4° |
| HM11 | CM1 | HM13 | 109.5° | 109.5° |
| HM12 | CM1 | HM13 | 109.4° | 109.5° |
| HM21 | CM2 | HM22 | 109.4° | 109.5° |
| HM21 | CM2 | HM23 | 109.5° | 109.5° |
| HM22 | CM2 | HM23 | 109.5° | 109.4° |
| HM31 | CM3 | HM32 | 109.5° | 109.5° |
| HM31 | CM3 | HM33 | 109.5° | 109.5° |
| HM32 | CM3 | HM33 | 109.5° | 109.5° |
| H21 | C2 | H22 | 109.4° | 109.1° |
| H31 | C3 | H32 | 109.5° | 109.7° |
| H41 | C4 | H42 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N | C7 | CG2 | 138.2° | 118.7° |
| N | C6 | CG3 | CD5 | 26.8° | 57.7° |
| N | C6 | CG3 | CD6 | 152.6° | 122.7° |
| N | C6 | CG3 | N3 | 167.9° | 180.0° |
| N | C6 | N3 | C5 | 149.4° | 180.0° |
| N | C6 | N3 | C8 | 18.0° | 0.0° |
| C6 | N | C7 | C8 | 11.9° | 0.0° |
| C6 | N | C7 | H7 | 101.4° | 118.7° |
| N | C7 | C8 | CG1 | 101.2° | 118.5° |
| N | C7 | CG2 | CD3 | 31.1° | 23.6° |
| N | C7 | CG2 | CD4 | 149.2° | 156.8° |
| N | C7 | CG2 | C8 | 119.7° | 114.7° |
| N | C7 | CG2 | H7 | 120.7° | 122.6° |
| C7 | N | C6 | CG3 | 165.8° | 180.0° |
| C7 | N | C6 | N3 | 3.1° | 0.0° |
| N | C7 | C8 | N3 | 21.4° | 0.0° |
| N | C7 | C8 | H7 | 113.9° | 118.7° |
| N | C7 | C8 | H8 | 137.1° | 118.5° |
| CD1 | CG1 | CD2 | C8 | 179.4° | 179.8° |
| CG1 | CD1 | CE1 | HD1 | 180.0° | 179.9° |
| CD1 | CG1 | CD2 | CE2 | 0.3° | 0.1° |
| CG1 | CD1 | CE1 | CZ1 | 0.4° | 0.0° |
| CD1 | CG1 | C8 | N3 | 39.8° | 141.4° |
| CD1 | CG1 | C8 | C7 | 77.1° | 104.6° |
| CD1 | CG1 | CD2 | HD2 | 179.7° | 180.0° |
| CG1 | CD1 | CE1 | HE1 | 179.6° | 180.0° |
| CD1 | CG1 | C8 | H8 | 161.3° | 18.5° |
| CD2 | CG1 | CD1 | CE1 | 0.2° | 0.0° |
| CG1 | CD2 | CE2 | HD2 | 180.0° | 179.9° |
| CG1 | CD2 | CE2 | CZ1 | 0.4° | 0.1° |
| CD2 | CG1 | C8 | N3 | 139.6° | 38.8° |
| CD2 | CG1 | C8 | C7 | 103.5° | 75.1° |
| CD2 | CG1 | CD1 | HD1 | 179.9° | 179.9° |
| CG1 | CD2 | CE2 | HE2 | 179.5° | 180.0° |
| CD2 | CG1 | C8 | H8 | 18.1° | 161.7° |
| CG1 | C8 | C7 | CG2 | 25.1° | 0.2° |
| C8 | CG1 | CD1 | CE1 | 179.5° | 179.7° |
| C8 | CG1 | CD2 | CE2 | 179.2° | 179.7° |
| CG1 | C8 | N3 | C5 | 89.7° | 61.5° |
| CG1 | C8 | N3 | C6 | 100.8° | 118.5° |
| CG1 | C8 | N3 | C7 | 124.2° | 118.5° |
| CG1 | C8 | N3 | H8 | 120.9° | 122.9° |
| CG1 | C8 | C7 | H8 | 121.8° | 123.0° |
| C8 | CG1 | CD1 | HD1 | 0.5° | 0.3° |
| C8 | CG1 | CD2 | HD2 | 0.8° | 0.2° |
| CG1 | C8 | C7 | H7 | 145.0° | 122.8° |
| CD3 | CG2 | CD4 | C7 | 179.7° | 179.7° |
| CG2 | CD3 | CE4 | HD3 | 180.0° | 180.0° |
| CD3 | CG2 | CD4 | CE3 | 1.3° | 0.0° |
| CD3 | CG2 | CD4 | F | 178.7° | 180.0° |
| CG2 | CD3 | CE4 | CZ2 | 1.3° | 0.0° |
| CD3 | CG2 | C7 | C8 | 88.6° | 91.2° |
| CG2 | CD3 | CE4 | BR | 178.4° | 180.0° |
| CD3 | CG2 | C7 | H7 | 151.8° | 146.1° |
| CD4 | CG2 | CD3 | CE4 | 0.1° | 0.0° |
| CG2 | CD4 | CE3 | F | 180.0° | 180.0° |
| CG2 | CD4 | CE3 | CZ2 | 1.2° | 0.0° |
| CD4 | CG2 | C7 | C8 | 91.1° | 88.5° |
| CD4 | CG2 | CD3 | HD3 | 179.9° | 180.0° |
| CG2 | CD4 | CE3 | HE3 | 178.8° | 180.0° |
| CD4 | CG2 | C7 | H7 | 28.5° | 34.2° |
| C7 | CG2 | CD3 | CE4 | 179.8° | 179.7° |
| C7 | CG2 | CD4 | CE3 | 179.0° | 179.7° |
| C7 | CG2 | CD4 | F | 1.0° | 0.3° |
| CG2 | C7 | C8 | N3 | 147.7° | 118.7° |
| CG2 | C7 | C8 | H7 | 119.8° | 122.7° |
| C7 | CG2 | CD3 | HD3 | 0.2° | 0.3° |
| CG2 | C7 | C8 | H8 | 96.6° | 122.8° |
| CD5 | CG3 | CD6 | C6 | 179.4° | 179.7° |
| CG3 | CD5 | CE5 | HD5 | 180.0° | 180.0° |
| CD5 | CG3 | CD6 | CE6 | 6.8° | 0.0° |
| CD5 | CG3 | CD6 | O6 | 168.0° | 180.0° |
| CG3 | CD5 | CE5 | CZ3 | 0.5° | 0.0° |
| CD5 | CG3 | C6 | N3 | 165.4° | 122.3° |
| CG3 | CD5 | CE5 | HE5 | 179.5° | 180.0° |
| CD6 | CG3 | CD5 | CE5 | 5.5° | 0.0° |
| CG3 | CD6 | CE6 | O6 | 174.8° | 180.0° |
| CG3 | CD6 | CE6 | CZ3 | 3.3° | 0.0° |
| CD6 | CG3 | C6 | N3 | 15.2° | 57.3° |
| CG3 | CD6 | O6 | C9 | 153.7° | 174.1° |
| CD6 | CG3 | CD5 | HD5 | 174.5° | 180.0° |
| CG3 | CD6 | CE6 | HE6 | 176.7° | 180.0° |
| C6 | CG3 | CD5 | CE5 | 175.1° | 179.7° |
| C6 | CG3 | CD6 | CE6 | 173.8° | 179.7° |
| C6 | CG3 | CD6 | O6 | 11.4° | 0.3° |
| CG3 | C6 | N3 | C5 | 42.0° | 0.0° |
| CG3 | C6 | N3 | C8 | 150.7° | 180.0° |
| C6 | CG3 | CD5 | HD5 | 4.9° | 0.3° |
| CD1 | CE1 | CZ1 | HE1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ1 | CE2 | 0.2° | 0.0° |
| CD1 | CE1 | CZ1 | CL | 179.9° | 180.0° |
| CD2 | CE2 | CZ1 | CE1 | 0.2° | 0.1° |
| CD2 | CE2 | CZ1 | HE2 | 180.0° | 179.9° |
| CD2 | CE2 | CZ1 | CL | 179.5° | 179.9° |
| CD3 | CE4 | CZ2 | CE3 | 1.4° | 0.0° |
| CD3 | CE4 | CZ2 | BR | 179.7° | 180.0° |
| CD3 | CE4 | CZ2 | HZ2 | 178.5° | 179.9° |
| CD4 | CE3 | CZ2 | HE3 | 180.0° | 180.0° |
| CD4 | CE3 | CZ2 | CE4 | 0.2° | 0.0° |
| CD4 | CE3 | CZ2 | HZ2 | 179.8° | 179.9° |
| F | CD4 | CE3 | CZ2 | 178.8° | 180.0° |
| F | CD4 | CE3 | HE3 | 1.2° | 0.0° |
| CD5 | CE5 | CZ3 | HE5 | 180.0° | 180.0° |
| CD5 | CE5 | CZ3 | CE6 | 3.2° | 0.1° |
| CD5 | CE5 | CZ3 | O3 | 179.9° | 180.0° |
| CD6 | CE6 | CZ3 | CE5 | 1.8° | 0.0° |
| CD6 | CE6 | CZ3 | HE6 | 180.0° | 180.0° |
| CD6 | CE6 | CZ3 | O3 | 178.5° | 180.0° |
| CE6 | CD6 | O6 | C9 | 21.2° | 5.9° |
| O6 | CD6 | CE6 | CZ3 | 171.5° | 180.0° |
| CD6 | O6 | C9 | CM2 | 61.0° | 155.2° |
| CD6 | O6 | C9 | CM3 | 179.4° | 84.8° |
| O6 | CD6 | CE6 | HE6 | 8.5° | 0.0° |
| CD6 | O6 | C9 | H9 | 60.5° | 35.2° |
| CE1 | CZ1 | CE2 | CL | 179.7° | 180.0° |
| CZ1 | CE1 | CD1 | HD1 | 179.6° | 180.0° |
| CE1 | CZ1 | CE2 | HE2 | 179.8° | 180.0° |
| CZ1 | CE2 | CD2 | HD2 | 179.6° | 180.0° |
| CE2 | CZ1 | CE1 | HE1 | 179.8° | 180.0° |
| CE3 | CZ2 | CE4 | HZ2 | 180.0° | 180.0° |
| CE3 | CZ2 | CE4 | BR | 178.2° | 180.0° |
| CZ2 | CE4 | CD3 | HD3 | 178.7° | 180.0° |
| CE4 | CZ2 | CE3 | HE3 | 179.8° | 180.0° |
| CE5 | CZ3 | CE6 | O3 | 176.7° | 180.0° |
| CE5 | CZ3 | O3 | CM1 | 127.5° | 0.0° |
| CZ3 | CE5 | CD5 | HD5 | 179.5° | 180.0° |
| CE5 | CZ3 | CE6 | HE6 | 178.2° | 180.0° |
| CE6 | CZ3 | O3 | CM1 | 55.8° | 180.0° |
| CE6 | CZ3 | CE5 | HE5 | 176.9° | 180.0° |
| O3 | CZ3 | CE5 | HE5 | 0.1° | 0.0° |
| O3 | CZ3 | CE6 | HE6 | 1.5° | 0.0° |
| CZ3 | O3 | CM1 | HM11 | 180.0° | 180.0° |
| CZ3 | O3 | CM1 | HM12 | 60.0° | 60.0° |
| CZ3 | O3 | CM1 | HM13 | 60.0° | 60.0° |
| O3 | CM1 | HM11 | HM12 | 120.0° | 119.9° |
| O3 | CM1 | HM11 | HM13 | 120.0° | 120.1° |
| O3 | CM1 | HM12 | HM13 | 120.0° | 120.0° |
| CM2 | C9 | CM3 | O6 | 119.9° | 120.1° |
| CM2 | C9 | CM3 | H9 | 120.4° | 120.0° |
| CM2 | C9 | O6 | H9 | 121.5° | 120.0° |
| C9 | CM2 | HM21 | HM22 | 120.0° | 120.0° |
| C9 | CM2 | HM21 | HM23 | 120.0° | 120.0° |
| C9 | CM2 | HM22 | HM23 | 120.0° | 120.0° |
| CM2 | C9 | CM3 | HM31 | 180.0° | 60.0° |
| CM2 | C9 | CM3 | HM32 | 60.0° | 180.0° |
| CM2 | C9 | CM3 | HM33 | 60.0° | 60.0° |
| CM3 | C9 | O6 | H9 | 118.9° | 120.0° |
| CM3 | C9 | CM2 | HM21 | 180.0° | 60.0° |
| CM3 | C9 | CM2 | HM22 | 60.0° | 180.0° |
| CM3 | C9 | CM2 | HM23 | 60.0° | 60.1° |
| C9 | CM3 | HM31 | HM32 | 120.0° | 119.9° |
| C9 | CM3 | HM31 | HM33 | 120.0° | 120.0° |
| C9 | CM3 | HM32 | HM33 | 120.0° | 120.0° |
| N1 | C1 | O1 | C4 | 179.8° | 179.6° |
| C1 | N1 | C2 | HN1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 18.5° | 21.9° |
| N1 | C1 | C4 | N2 | 0.3° | 12.2° |
| C1 | N1 | C2 | H21 | 138.9° | 98.5° |
| C1 | N1 | C2 | H22 | 101.9° | 142.3° |
| N1 | C1 | C4 | H41 | 121.5° | 107.1° |
| N1 | C1 | C4 | H42 | 120.9° | 132.5° |
| O1 | C1 | N1 | C2 | 174.5° | 175.6° |
| O1 | C1 | C4 | N2 | 179.9° | 167.4° |
| O1 | C1 | N1 | HN1 | 5.5° | 4.4° |
| O1 | C1 | C4 | H41 | 58.7° | 73.3° |
| O1 | C1 | C4 | H42 | 59.0° | 47.1° |
| C4 | C1 | N1 | C2 | 5.3° | 4.0° |
| C1 | C4 | N2 | C3 | 30.4° | 42.3° |
| C1 | C4 | N2 | H41 | 121.1° | 119.5° |
| C1 | C4 | N2 | H42 | 121.2° | 120.1° |
| C1 | C4 | N2 | C5 | 167.1° | 137.4° |
| C4 | C1 | N1 | HN1 | 174.7° | 176.0° |
| C1 | C4 | H41 | H42 | 116.3° | 120.3° |
| N1 | C2 | C3 | H21 | 120.4° | 120.3° |
| N1 | C2 | C3 | H22 | 120.4° | 120.3° |
| N1 | C2 | C3 | N2 | 48.2° | 46.7° |
| N1 | C2 | H21 | H22 | 118.8° | 119.3° |
| N1 | C2 | C3 | H31 | 72.1° | 166.4° |
| N1 | C2 | C3 | H32 | 168.5° | 73.0° |
| C2 | C3 | N2 | H31 | 120.4° | 119.7° |
| C2 | C3 | N2 | H32 | 120.3° | 119.7° |
| C2 | C3 | N2 | C4 | 53.9° | 61.3° |
| C2 | C3 | N2 | C5 | 144.5° | 118.4° |
| C3 | C2 | N1 | HN1 | 161.5° | 158.1° |
| C3 | C2 | H21 | H22 | 118.8° | 119.4° |
| C2 | C3 | H31 | H32 | 118.9° | 120.6° |
| C3 | N2 | C4 | C5 | 162.5° | 179.7° |
| C3 | N2 | C5 | N3 | 37.5° | 178.9° |
| C3 | N2 | C5 | O5 | 141.3° | 1.1° |
| N2 | C3 | C2 | H21 | 168.6° | 73.6° |
| N2 | C3 | C2 | H22 | 72.2° | 167.1° |
| N2 | C3 | H31 | H32 | 118.9° | 120.6° |
| C3 | N2 | C4 | H41 | 151.5° | 77.2° |
| C3 | N2 | C4 | H42 | 90.8° | 162.4° |
| C4 | N2 | C5 | N3 | 162.3° | 0.8° |
| C4 | N2 | C5 | O5 | 19.0° | 179.2° |
| C4 | N2 | C3 | H31 | 66.4° | 179.0° |
| C4 | N2 | C3 | H32 | 174.3° | 58.4° |
| N2 | C4 | H41 | H42 | 116.4° | 120.5° |
| N2 | C5 | N3 | O5 | 178.7° | 180.0° |
| N2 | C5 | N3 | C6 | 15.3° | 178.6° |
| N2 | C5 | N3 | C8 | 150.6° | 1.5° |
| C5 | N2 | C3 | H31 | 95.2° | 1.2° |
| C5 | N2 | C3 | H32 | 24.2° | 121.9° |
| C5 | N2 | C4 | H41 | 46.0° | 103.0° |
| C5 | N2 | C4 | H42 | 71.7° | 17.3° |
| C5 | N3 | C6 | C8 | 167.4° | 180.0° |
| C5 | N3 | C8 | C7 | 146.1° | 180.0° |
| C5 | N3 | C8 | H8 | 31.3° | 61.4° |
| C6 | N3 | C5 | O5 | 166.0° | 1.4° |
| C6 | N3 | C8 | C7 | 23.4° | 0.0° |
| C6 | N3 | C8 | H8 | 138.2° | 118.6° |
| C8 | N3 | C5 | O5 | 28.1° | 178.5° |
| N3 | C8 | C7 | H8 | 115.7° | 118.5° |
| N3 | C8 | C7 | H7 | 92.5° | 118.7° |
| O6 | C9 | CM2 | HM21 | 62.7° | 180.0° |
| O6 | C9 | CM2 | HM22 | 177.4° | 59.9° |
| O6 | C9 | CM2 | HM23 | 57.3° | 60.0° |
| O6 | C9 | CM3 | HM31 | 60.1° | 60.0° |
| O6 | C9 | CM3 | HM32 | 59.9° | 60.0° |
| O6 | C9 | CM3 | HM33 | 179.9° | 180.0° |
| CL | CZ1 | CE1 | HE1 | 0.1° | 0.0° |
| CL | CZ1 | CE2 | HE2 | 0.5° | 0.0° |
| BR | CE4 | CD3 | HD3 | 1.6° | 0.0° |
| BR | CE4 | CZ2 | HZ2 | 1.8° | 0.0° |
| HD1 | CD1 | CE1 | HE1 | 0.3° | 0.1° |
| HD2 | CD2 | CE2 | HE2 | 0.5° | 0.1° |
| HD5 | CD5 | CE5 | HE5 | 0.5° | 0.0° |
| HE3 | CE3 | CZ2 | HZ2 | 0.2° | 0.0° |
| HM11 | CM1 | HM12 | HM13 | 120.0° | 120.0° |
| HM21 | CM2 | HM22 | HM23 | 120.0° | 120.0° |
| HM21 | CM2 | C9 | H9 | 59.6° | 60.0° |
| HM22 | CM2 | C9 | H9 | 60.4° | 60.0° |
| HM23 | CM2 | C9 | H9 | 179.6° | 180.0° |
| HM31 | CM3 | HM32 | HM33 | 120.0° | 120.1° |
| HM31 | CM3 | C9 | H9 | 59.6° | 180.0° |
| HM32 | CM3 | C9 | H9 | 179.6° | 60.0° |
| HM33 | CM3 | C9 | H9 | 60.4° | 60.0° |
| HN1 | N1 | C2 | H21 | 41.1° | 81.5° |
| HN1 | N1 | C2 | H22 | 78.1° | 37.7° |
| H21 | C2 | C3 | H31 | 48.3° | 46.1° |
| H21 | C2 | C3 | H32 | 71.0° | 166.7° |
| H22 | C2 | C3 | H31 | 167.5° | 73.2° |
| H22 | C2 | C3 | H32 | 48.2° | 47.4° |
| H7 | C7 | C8 | H8 | 23.2° | 0.2° |
