RTY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.44Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| N | CA | sing | 1.47Å | 1.48Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| C2 | O2 | sing | 1.34Å | 1.43Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | C1 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | C | sing | 1.53Å | 1.51Å | |
| C6 | BR1 | sing | 1.97Å | 1.90Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| CA | C | sing | 1.53Å | 1.53Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| CG | CB | sing | 1.51Å | 1.50Å | |
| CG | CD2 | sing | 1.38Å | 1.38Å | Aromatic |
| OH | C1 | sing | 1.43Å | 1.44Å | |
| OH | CZ | sing | 1.36Å | 1.39Å | |
| CZ | CE2 | sing | 1.39Å | 1.39Å | Aromatic |
| CD1 | CG | doub | 1.38Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.39Å | 1.38Å | Aromatic |
| CE1 | CD1 | sing | 1.38Å | 1.38Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | CD2 | doub | 1.38Å | 1.36Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | H5 | 108.4° | 109.4° |
| C | O | HO | 109.5° | 114.0° |
| O | C | C6 | 109.1° | 109.5° |
| O | C | CA | 111.3° | 109.5° |
| H5 | C | C6 | 110.6° | 109.5° |
| H5 | C | CA | 108.4° | 109.5° |
| CA | N | H | 109.5° | 110.9° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | C | 109.8° | 109.4° |
| N | CA | CB | 107.9° | 109.4° |
| N | CA | HA | 109.9° | 109.5° |
| H | N | H2 | 109.5° | 111.1° |
| H1 | C1 | H1A | 111.0° | 109.5° |
| H1 | C1 | C4 | 107.9° | 109.5° |
| H1 | C1 | OH | 107.8° | 109.5° |
| H1A | C1 | C4 | 107.9° | 109.5° |
| H1A | C1 | OH | 107.9° | 109.4° |
| O1 | C2 | O2 | 119.1° | 120.0° |
| O1 | C2 | C3 | 121.7° | 120.0° |
| O2 | C2 | C3 | 119.2° | 120.0° |
| C2 | O2 | H20 | 109.5° | 116.9° |
| C2 | C3 | H3 | 108.0° | 109.5° |
| C2 | C3 | H3A | 108.0° | 109.5° |
| C2 | C3 | C4 | 114.0° | 109.5° |
| H3 | C3 | H3A | 110.9° | 109.4° |
| H3 | C3 | C4 | 108.0° | 109.4° |
| H3A | C3 | C4 | 108.0° | 109.5° |
| C1 | C4 | C3 | 113.5° | 109.5° |
| C1 | C4 | H4 | 108.1° | 109.4° |
| C1 | C4 | H4A | 108.1° | 109.5° |
| C4 | C1 | OH | 114.4° | 109.4° |
| C3 | C4 | H4 | 108.2° | 109.5° |
| C3 | C4 | H4A | 108.2° | 109.5° |
| H4 | C4 | H4A | 110.7° | 109.5° |
| C | C6 | BR1 | 109.5° | 109.5° |
| C | C6 | H6 | 109.5° | 109.5° |
| C | C6 | H6A | 109.5° | 109.5° |
| C6 | C | CA | 109.1° | 109.5° |
| BR1 | C6 | H6 | 109.4° | 109.4° |
| BR1 | C6 | H6A | 109.5° | 109.4° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| C | CA | CB | 108.4° | 109.5° |
| C | CA | HA | 109.4° | 109.5° |
| CB | CA | HA | 111.3° | 109.5° |
| CA | CB | HB | 109.2° | 109.5° |
| CA | CB | HBA | 109.2° | 109.4° |
| CA | CB | CG | 110.2° | 109.5° |
| HB | CB | HBA | 109.7° | 109.5° |
| HB | CB | CG | 109.2° | 109.5° |
| HBA | CB | CG | 109.2° | 109.5° |
| CB | CG | CD2 | 119.5° | 120.0° |
| CB | CG | CD1 | 121.2° | 119.9° |
| CD2 | CG | CD1 | 118.5° | 120.1° |
| CG | CD2 | HD2 | 119.3° | 119.9° |
| CG | CD2 | CE2 | 121.4° | 120.1° |
| C1 | OH | CZ | 109.1° | 117.0° |
| OH | CZ | CE2 | 118.6° | 120.0° |
| OH | CZ | CE1 | 121.0° | 120.1° |
| CE2 | CZ | CE1 | 120.2° | 119.9° |
| CZ | CE2 | CD2 | 119.9° | 119.9° |
| CZ | CE2 | HE2 | 120.1° | 120.1° |
| CG | CD1 | HD1 | 119.5° | 120.0° |
| CG | CD1 | CE1 | 121.0° | 120.1° |
| HD1 | CD1 | CE1 | 119.5° | 119.9° |
| HD2 | CD2 | CE2 | 119.3° | 120.0° |
| CZ | CE1 | CD1 | 119.0° | 120.0° |
| CZ | CE1 | HE1 | 120.5° | 120.0° |
| CD1 | CE1 | HE1 | 120.5° | 120.0° |
| CD2 | CE2 | HE2 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | H5 | C6 | 119.5° | 120.0° |
| O | C | H5 | CA | 120.9° | 120.0° |
| O | C | CA | N | 60.2° | 60.0° |
| O | C | C6 | CA | 121.8° | 120.0° |
| O | C | C6 | BR1 | 141.9° | 65.0° |
| O | C | C6 | H6 | 21.9° | 55.0° |
| O | C | C6 | H6A | 98.1° | 175.0° |
| O | C | CA | CB | 57.5° | 60.0° |
| O | C | CA | HA | 179.1° | 180.0° |
| H5 | C | CA | N | 179.3° | 180.0° |
| H5 | C | O | HO | 59.5° | 180.0° |
| H5 | C | C6 | CA | 119.1° | 120.0° |
| H5 | C | C6 | BR1 | 22.8° | 55.0° |
| H5 | C | C6 | H6 | 97.2° | 175.0° |
| H5 | C | C6 | H6A | 142.8° | 65.0° |
| H5 | C | CA | CB | 61.6° | 60.0° |
| H5 | C | CA | HA | 60.0° | 60.1° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | C | C6 | 60.2° | 60.0° |
| N | CA | C | CB | 117.7° | 120.0° |
| N | CA | C | HA | 120.7° | 120.0° |
| N | CA | CB | HA | 120.6° | 120.0° |
| N | CA | CB | HB | 79.9° | 55.0° |
| N | CA | CB | HBA | 160.1° | 175.0° |
| N | CA | CB | CG | 40.2° | 65.0° |
| H | N | CA | C | 180.0° | 64.0° |
| H | N | CA | CB | 62.0° | 176.0° |
| H | N | CA | HA | 59.6° | 56.0° |
| H2 | N | CA | C | 60.0° | 60.0° |
| H2 | N | CA | CB | 178.0° | 60.0° |
| H2 | N | CA | HA | 60.4° | 180.0° |
| HO | O | C | C6 | 180.0° | 60.0° |
| HO | O | C | CA | 59.6° | 60.0° |
| H1 | C1 | H1A | C4 | 118.0° | 120.0° |
| H1 | C1 | H1A | OH | 117.9° | 120.0° |
| H1 | C1 | C4 | OH | 120.0° | 120.0° |
| H1 | C1 | C4 | C3 | 173.0° | 60.0° |
| H1 | C1 | C4 | H4 | 66.9° | 60.0° |
| H1 | C1 | C4 | H4A | 53.0° | 180.0° |
| H1 | C1 | OH | CZ | 119.7° | 60.0° |
| H1A | C1 | C4 | OH | 120.0° | 119.9° |
| H1A | C1 | C4 | C3 | 67.0° | 60.0° |
| H1A | C1 | C4 | H4 | 53.0° | 179.9° |
| H1A | C1 | C4 | H4A | 173.0° | 59.9° |
| H1A | C1 | OH | CZ | 0.2° | 60.0° |
| O1 | C2 | O2 | C3 | 180.0° | 180.0° |
| O1 | C2 | C3 | H3 | 152.6° | 120.0° |
| O1 | C2 | C3 | H3A | 87.4° | 120.0° |
| O1 | C2 | C3 | C4 | 32.6° | 0.0° |
| O1 | C2 | O2 | H20 | 0.0° | 0.0° |
| O2 | C2 | C3 | H3 | 27.4° | 60.0° |
| O2 | C2 | C3 | H3A | 92.6° | 60.0° |
| O2 | C2 | C3 | C4 | 147.4° | 180.0° |
| C2 | C3 | H3 | H3A | 118.2° | 120.0° |
| C2 | C3 | H3 | C4 | 123.7° | 120.0° |
| C2 | C3 | H3A | C4 | 123.7° | 120.0° |
| C2 | C3 | C4 | C1 | 63.9° | 180.0° |
| C2 | C3 | C4 | H4 | 56.1° | 60.0° |
| C2 | C3 | C4 | H4A | 176.1° | 60.0° |
| C3 | C2 | O2 | H20 | 180.0° | 180.0° |
| H3 | C3 | H3A | C4 | 118.1° | 119.9° |
| H3 | C3 | C4 | C1 | 56.1° | 60.0° |
| H3 | C3 | C4 | H4 | 176.1° | 60.0° |
| H3 | C3 | C4 | H4A | 63.9° | 179.9° |
| H3A | C3 | C4 | C1 | 176.1° | 60.0° |
| H3A | C3 | C4 | H4 | 63.9° | 180.0° |
| H3A | C3 | C4 | H4A | 56.1° | 60.0° |
| C1 | C4 | C3 | H4 | 120.0° | 120.0° |
| C1 | C4 | C3 | H4A | 120.0° | 120.0° |
| C1 | C4 | H4 | H4A | 118.3° | 120.0° |
| C4 | C1 | OH | CZ | 120.2° | 180.0° |
| C3 | C4 | H4 | H4A | 118.4° | 120.0° |
| C3 | C4 | C1 | OH | 53.0° | 180.0° |
| H4 | C4 | C1 | OH | 173.0° | 60.0° |
| H4A | C4 | C1 | OH | 67.0° | 60.0° |
| C | C6 | BR1 | H6 | 120.0° | 120.0° |
| C | C6 | BR1 | H6A | 120.0° | 120.0° |
| C | C6 | H6 | H6A | 120.0° | 120.0° |
| C6 | C | CA | CB | 177.9° | 180.0° |
| C6 | C | CA | HA | 60.5° | 60.0° |
| BR1 | C6 | H6 | H6A | 120.0° | 119.9° |
| BR1 | C6 | C | CA | 96.4° | 175.0° |
| H6 | C6 | C | CA | 143.7° | 65.0° |
| H6A | C6 | C | CA | 23.7° | 55.0° |
| C | CA | CB | HA | 120.4° | 120.0° |
| C | CA | CB | HB | 39.1° | 65.0° |
| C | CA | CB | HBA | 80.9° | 55.0° |
| C | CA | CB | CG | 159.1° | 175.0° |
| CA | CB | HB | HBA | 119.7° | 119.9° |
| CA | CB | HB | CG | 120.6° | 120.0° |
| CA | CB | HBA | CG | 120.6° | 120.0° |
| CA | CB | CG | CD2 | 102.1° | 90.0° |
| CA | CB | CG | CD1 | 67.6° | 89.7° |
| HA | CA | CB | HB | 159.5° | 175.0° |
| HA | CA | CB | HBA | 39.5° | 65.0° |
| HA | CA | CB | CG | 80.5° | 55.0° |
| HB | CB | HBA | CG | 119.7° | 120.0° |
| HB | CB | CG | CD2 | 18.0° | 30.0° |
| HB | CB | CG | CD1 | 172.4° | 150.3° |
| HBA | CB | CG | CD2 | 138.0° | 150.0° |
| HBA | CB | CG | CD1 | 52.4° | 30.3° |
| CB | CG | CD2 | CD1 | 169.9° | 179.6° |
| CB | CG | CD1 | HD1 | 12.1° | 0.1° |
| CB | CG | CD2 | HD2 | 11.5° | 0.0° |
| CB | CG | CD1 | CE1 | 167.9° | 180.0° |
| CB | CG | CD2 | CE2 | 168.5° | 180.0° |
| CG | CD2 | CE2 | CZ | 0.2° | 0.0° |
| CD2 | CG | CD1 | HD1 | 178.2° | 179.8° |
| CG | CD2 | HD2 | CE2 | 180.0° | 180.0° |
| CD2 | CG | CD1 | CE1 | 1.9° | 0.4° |
| CG | CD2 | CE2 | HE2 | 179.8° | 179.6° |
| C1 | OH | CZ | CE2 | 22.0° | 179.9° |
| C1 | OH | CZ | CE1 | 153.2° | 0.2° |
| OH | CZ | CE2 | CE1 | 175.2° | 179.7° |
| OH | CZ | CE1 | CD1 | 174.1° | 180.0° |
| OH | CZ | CE1 | HE1 | 6.0° | 0.3° |
| OH | CZ | CE2 | CD2 | 173.7° | 180.0° |
| OH | CZ | CE2 | HE2 | 6.2° | 0.4° |
| CZ | CE2 | CD2 | HD2 | 179.8° | 180.0° |
| CE2 | CZ | CE1 | CD1 | 1.0° | 0.3° |
| CE2 | CZ | CE1 | HE1 | 179.0° | 180.0° |
| CZ | CE2 | CD2 | HE2 | 180.0° | 179.6° |
| CG | CD1 | HD1 | CE1 | 180.0° | 179.8° |
| CD1 | CG | CD2 | HD2 | 178.6° | 179.7° |
| CG | CD1 | CE1 | CZ | 0.7° | 0.1° |
| CG | CD1 | CE1 | HE1 | 179.4° | 179.7° |
| CD1 | CG | CD2 | CE2 | 1.4° | 0.3° |
| HD1 | CD1 | CE1 | CZ | 179.4° | 179.9° |
| HD1 | CD1 | CE1 | HE1 | 0.6° | 0.2° |
| HD2 | CD2 | CE2 | HE2 | 0.2° | 0.4° |
| CZ | CE1 | CD1 | HE1 | 180.0° | 179.8° |
| CE1 | CZ | CE2 | CD2 | 1.5° | 0.3° |
| CE1 | CZ | CE2 | HE2 | 178.6° | 179.9° |
