ZRJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | OD2 | sing | 1.43Å | 1.43Å | |
| OD2 | CD2 | sing | 1.36Å | 1.37Å | |
| CD2 | CZ | doub | 1.39Å | 1.39Å | Aromatic |
| CZ | CD1 | sing | 1.39Å | 1.39Å | Aromatic |
| CD1 | OD1 | sing | 1.36Å | 1.37Å | |
| OD1 | C1 | sing | 1.43Å | 1.43Å | |
| CD1 | CG1 | doub | 1.39Å | 1.39Å | Aromatic |
| CG1 | CB | sing | 1.38Å | 1.40Å | Aromatic |
| CB | CG2 | doub | 1.38Å | 1.40Å | Aromatic |
| CB | CA | sing | 1.51Å | 1.52Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| C | O | doub | 1.21Å | 1.20Å | |
| C | OXT | sing | 1.34Å | 1.34Å | |
| OXT | C11 | sing | 1.45Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.51Å | |
| C11 | C14 | sing | 1.53Å | 1.51Å | |
| CD2 | CG2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| CZ | HZ1 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| CG1 | H4 | sing | 1.08Å | 1.08Å | |
| CG2 | HG21 | sing | 1.08Å | 1.08Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C12 | H1301 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H2101 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | OD2 | CD2 | 118.5° | 117.0° |
| OD2 | C2 | H22 | 109.5° | 109.5° |
| OD2 | C2 | H23 | 109.5° | 109.5° |
| OD2 | C2 | H21 | 109.5° | 109.5° |
| OD2 | CD2 | CZ | 117.5° | 120.1° |
| OD2 | CD2 | CG2 | 121.7° | 120.0° |
| CD2 | CZ | CD1 | 119.0° | 119.9° |
| CZ | CD2 | CG2 | 120.7° | 120.0° |
| CD2 | CZ | HZ1 | 120.5° | 120.1° |
| CZ | CD1 | OD1 | 117.6° | 120.0° |
| CZ | CD1 | CG1 | 120.7° | 120.0° |
| CD1 | CZ | HZ1 | 120.5° | 120.0° |
| CD1 | OD1 | C1 | 118.5° | 117.0° |
| OD1 | CD1 | CG1 | 121.7° | 120.0° |
| OD1 | C1 | H12 | 109.5° | 109.4° |
| OD1 | C1 | H13 | 109.5° | 109.5° |
| OD1 | C1 | H11 | 109.5° | 109.4° |
| CD1 | CG1 | CB | 120.4° | 120.0° |
| CD1 | CG1 | H4 | 119.8° | 120.0° |
| CG1 | CB | CG2 | 118.9° | 120.1° |
| CG1 | CB | CA | 120.8° | 120.0° |
| CB | CG1 | H4 | 119.8° | 119.9° |
| CG2 | CB | CA | 120.3° | 119.9° |
| CB | CG2 | CD2 | 120.3° | 120.0° |
| CB | CG2 | HG21 | 119.9° | 120.0° |
| CB | CA | N | 111.2° | 109.5° |
| CB | CA | C | 109.3° | 109.4° |
| CB | CA | HA | 107.7° | 109.4° |
| N | CA | C | 112.3° | 109.5° |
| N | CA | HA | 108.4° | 109.5° |
| CA | N | H2 | 109.5° | 110.9° |
| CA | N | H | 109.5° | 111.0° |
| CA | C | O | 123.3° | 120.0° |
| CA | C | OXT | 110.1° | 120.0° |
| C | CA | HA | 107.6° | 109.5° |
| O | C | OXT | 126.6° | 120.0° |
| C | OXT | C11 | 124.8° | 117.0° |
| OXT | C11 | C12 | 110.4° | 109.4° |
| OXT | C11 | C13 | 103.7° | 109.5° |
| OXT | C11 | C14 | 109.8° | 109.5° |
| C12 | C11 | C13 | 110.4° | 109.5° |
| C12 | C11 | C14 | 112.0° | 109.5° |
| C11 | C12 | H1301 | 109.5° | 109.4° |
| C11 | C12 | H14 | 109.5° | 109.4° |
| C11 | C12 | H15 | 109.5° | 109.5° |
| C13 | C11 | C14 | 110.3° | 109.4° |
| C11 | C13 | H16 | 109.5° | 109.5° |
| C11 | C13 | H17 | 109.5° | 109.5° |
| C11 | C13 | H18 | 109.5° | 109.5° |
| C11 | C14 | H19 | 109.5° | 109.4° |
| C11 | C14 | H20 | 109.5° | 109.5° |
| C11 | C14 | H2101 | 109.5° | 109.4° |
| CD2 | CG2 | HG21 | 119.8° | 120.0° |
| H22 | C2 | H23 | 109.4° | 109.4° |
| H22 | C2 | H21 | 109.5° | 109.5° |
| H23 | C2 | H21 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H11 | 109.5° | 109.4° |
| H13 | C1 | H11 | 109.4° | 109.5° |
| H2 | N | H | 109.5° | 111.0° |
| H1301 | C12 | H14 | 109.5° | 109.5° |
| H1301 | C12 | H15 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.4° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H16 | C13 | H18 | 109.4° | 109.4° |
| H17 | C13 | H18 | 109.4° | 109.4° |
| H19 | C14 | H20 | 109.4° | 109.5° |
| H19 | C14 | H2101 | 109.5° | 109.5° |
| H20 | C14 | H2101 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | OD2 | CD2 | CZ | 124.8° | 0.0° |
| C2 | OD2 | CD2 | CG2 | 56.3° | 179.7° |
| OD2 | C2 | H22 | H23 | 120.0° | 120.0° |
| OD2 | C2 | H22 | H21 | 120.0° | 120.0° |
| OD2 | C2 | H23 | H21 | 120.0° | 120.0° |
| OD2 | CD2 | CZ | CG2 | 178.9° | 179.7° |
| OD2 | CD2 | CZ | CD1 | 179.3° | 179.9° |
| OD2 | CD2 | CG2 | CB | 179.7° | 179.8° |
| CD2 | OD2 | C2 | H22 | 180.0° | 60.0° |
| CD2 | OD2 | C2 | H23 | 60.0° | 180.0° |
| CD2 | OD2 | C2 | H21 | 60.0° | 60.0° |
| OD2 | CD2 | CZ | HZ1 | 0.7° | 0.2° |
| OD2 | CD2 | CG2 | HG21 | 0.3° | 0.1° |
| CD2 | CZ | CD1 | HZ1 | 180.0° | 179.9° |
| CD2 | CZ | CD1 | OD1 | 179.3° | 180.0° |
| CD2 | CZ | CD1 | CG1 | 0.4° | 0.0° |
| CZ | CD2 | CG2 | CB | 0.9° | 0.6° |
| CZ | CD2 | CG2 | HG21 | 179.1° | 179.7° |
| CZ | CD1 | OD1 | CG1 | 178.9° | 179.9° |
| CZ | CD1 | OD1 | C1 | 125.0° | 0.0° |
| CZ | CD1 | CG1 | CB | 0.7° | 0.0° |
| CD1 | CZ | CD2 | CG2 | 0.4° | 0.3° |
| CZ | CD1 | CG1 | H4 | 179.3° | 180.0° |
| OD1 | CD1 | CG1 | CB | 179.5° | 180.0° |
| OD1 | CD1 | CZ | HZ1 | 0.7° | 0.0° |
| CD1 | OD1 | C1 | H12 | 180.0° | 179.9° |
| CD1 | OD1 | C1 | H13 | 60.0° | 60.0° |
| CD1 | OD1 | C1 | H11 | 60.0° | 60.0° |
| OD1 | CD1 | CG1 | H4 | 0.5° | 0.0° |
| C1 | OD1 | CD1 | CG1 | 56.1° | 180.0° |
| OD1 | C1 | H12 | H13 | 120.0° | 120.1° |
| OD1 | C1 | H12 | H11 | 120.0° | 119.9° |
| OD1 | C1 | H13 | H11 | 120.0° | 120.0° |
| CD1 | CG1 | CB | H4 | 180.0° | 180.0° |
| CD1 | CG1 | CB | CG2 | 0.2° | 0.3° |
| CD1 | CG1 | CB | CA | 179.5° | 180.0° |
| CG1 | CD1 | CZ | HZ1 | 179.6° | 179.9° |
| CG1 | CB | CG2 | CA | 179.7° | 179.7° |
| CG1 | CB | CA | N | 121.1° | 140.0° |
| CG1 | CB | CA | C | 114.2° | 100.0° |
| CG1 | CB | CG2 | CD2 | 0.6° | 0.6° |
| CG1 | CB | CG2 | HG21 | 179.4° | 179.7° |
| CG1 | CB | CA | HA | 2.5° | 20.0° |
| CG2 | CB | CA | N | 58.5° | 40.3° |
| CG2 | CB | CA | C | 66.1° | 79.7° |
| CB | CG2 | CD2 | HG21 | 180.0° | 179.7° |
| CG2 | CB | CG1 | H4 | 179.8° | 179.7° |
| CG2 | CB | CA | HA | 177.2° | 160.3° |
| CB | CA | N | C | 122.9° | 120.0° |
| CB | CA | N | HA | 118.3° | 120.0° |
| CB | CA | C | HA | 116.7° | 119.9° |
| CB | CA | C | O | 105.4° | 100.0° |
| CB | CA | C | OXT | 74.5° | 80.0° |
| CA | CB | CG2 | CD2 | 179.7° | 179.7° |
| CA | CB | CG1 | H4 | 0.5° | 0.0° |
| CA | CB | CG2 | HG21 | 0.3° | 0.0° |
| CB | CA | N | H2 | 180.0° | 176.0° |
| CB | CA | N | H | 60.0° | 60.0° |
| N | CA | C | HA | 119.3° | 120.1° |
| N | CA | C | O | 18.6° | 19.9° |
| N | CA | C | OXT | 161.6° | 160.0° |
| CA | N | H2 | H | 120.0° | 123.9° |
| CA | C | O | OXT | 179.8° | 179.9° |
| CA | C | OXT | C11 | 179.7° | 180.0° |
| C | CA | N | H2 | 57.1° | 64.0° |
| C | CA | N | H | 62.9° | 59.9° |
| O | C | OXT | C11 | 0.2° | 0.1° |
| O | C | CA | HA | 137.9° | 140.0° |
| C | OXT | C11 | C12 | 61.1° | 60.0° |
| C | OXT | C11 | C13 | 179.2° | 180.0° |
| C | OXT | C11 | C14 | 62.9° | 60.0° |
| OXT | C | CA | HA | 42.3° | 39.9° |
| OXT | C11 | C12 | C13 | 114.0° | 120.0° |
| OXT | C11 | C12 | C14 | 122.7° | 120.0° |
| OXT | C11 | C13 | C14 | 117.5° | 120.0° |
| OXT | C11 | C12 | H1301 | 180.0° | 60.1° |
| OXT | C11 | C12 | H14 | 60.0° | 180.0° |
| OXT | C11 | C12 | H15 | 60.0° | 60.0° |
| OXT | C11 | C13 | H16 | 180.0° | 60.0° |
| OXT | C11 | C13 | H17 | 60.0° | 180.0° |
| OXT | C11 | C13 | H18 | 60.0° | 60.0° |
| OXT | C11 | C14 | H19 | 180.0° | 60.0° |
| OXT | C11 | C14 | H20 | 60.0° | 179.9° |
| OXT | C11 | C14 | H2101 | 60.0° | 60.0° |
| C12 | C11 | C13 | C14 | 124.3° | 120.0° |
| C11 | C12 | H1301 | H14 | 120.0° | 119.9° |
| C11 | C12 | H1301 | H15 | 120.0° | 120.0° |
| C11 | C12 | H14 | H15 | 120.0° | 120.0° |
| C12 | C11 | C13 | H16 | 61.8° | 180.0° |
| C12 | C11 | C13 | H17 | 178.2° | 60.0° |
| C12 | C11 | C13 | H18 | 58.2° | 60.0° |
| C12 | C11 | C14 | H19 | 57.0° | 60.0° |
| C12 | C11 | C14 | H20 | 63.0° | 60.0° |
| C12 | C11 | C14 | H2101 | 177.0° | 180.0° |
| C13 | C11 | C12 | H1301 | 66.0° | 60.0° |
| C13 | C11 | C12 | H14 | 54.0° | 60.0° |
| C13 | C11 | C12 | H15 | 174.0° | 180.0° |
| C11 | C13 | H16 | H17 | 120.0° | 120.1° |
| C11 | C13 | H16 | H18 | 120.0° | 120.0° |
| C11 | C13 | H17 | H18 | 120.0° | 120.0° |
| C13 | C11 | C14 | H19 | 66.4° | 180.0° |
| C13 | C11 | C14 | H20 | 173.6° | 60.0° |
| C13 | C11 | C14 | H2101 | 53.6° | 60.0° |
| C14 | C11 | C12 | H1301 | 57.3° | 179.9° |
| C14 | C11 | C12 | H14 | 177.4° | 60.0° |
| C14 | C11 | C12 | H15 | 62.7° | 60.0° |
| C14 | C11 | C13 | H16 | 62.5° | 60.1° |
| C14 | C11 | C13 | H17 | 57.5° | 60.0° |
| C14 | C11 | C13 | H18 | 177.5° | 180.0° |
| C11 | C14 | H19 | H20 | 120.0° | 120.0° |
| C11 | C14 | H19 | H2101 | 120.0° | 120.0° |
| C11 | C14 | H20 | H2101 | 120.0° | 120.0° |
| CG2 | CD2 | CZ | HZ1 | 179.6° | 179.8° |
| H22 | C2 | H23 | H21 | 120.0° | 120.0° |
| H12 | C1 | H13 | H11 | 120.0° | 120.0° |
| HA | CA | N | H2 | 61.7° | 56.1° |
| HA | CA | N | H | 178.2° | 180.0° |
| H1301 | C12 | H14 | H15 | 120.0° | 120.1° |
| H16 | C13 | H17 | H18 | 120.0° | 119.9° |
| H19 | C14 | H20 | H2101 | 120.0° | 120.1° |
