ZR3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.22Å | 1.25Å | |
| CL06 | C05 | sing | 1.74Å | 1.78Å | |
| C02 | O01 | sing | 1.35Å | 1.27Å | |
| C02 | C04 | sing | 1.48Å | 1.54Å | |
| C05 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | N11 | sing | 1.40Å | 1.44Å | |
| N11 | C12 | sing | 1.47Å | 1.45Å | |
| N11 | C15 | sing | 1.34Å | 1.45Å | |
| C12 | C13 | sing | 1.54Å | 1.52Å | |
| C15 | O16 | doub | 1.22Å | 1.19Å | |
| C15 | N14 | sing | 1.34Å | 1.45Å | |
| C13 | N14 | sing | 1.47Å | 1.45Å | |
| C07 | H1 | sing | 1.08Å | 1.08Å | |
| C08 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| O01 | H7 | sing | 0.97Å | 0.95Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| N14 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | O01 | 119.4° | 120.0° |
| O03 | C02 | C04 | 118.9° | 120.0° |
| CL06 | C05 | C04 | 120.2° | 120.1° |
| CL06 | C05 | C07 | 117.8° | 120.0° |
| O01 | C02 | C04 | 121.7° | 120.0° |
| C02 | O01 | H7 | 109.5° | 117.0° |
| C02 | C04 | C05 | 122.4° | 120.1° |
| C02 | C04 | C10 | 119.0° | 120.1° |
| C04 | C05 | C07 | 122.0° | 119.9° |
| C05 | C04 | C10 | 118.6° | 119.8° |
| C05 | C07 | C08 | 119.4° | 120.2° |
| C05 | C07 | H1 | 120.3° | 119.9° |
| C04 | C10 | C09 | 119.4° | 119.8° |
| C04 | C10 | H3 | 120.3° | 120.1° |
| C07 | C08 | C09 | 118.2° | 120.3° |
| C08 | C07 | H1 | 120.3° | 119.9° |
| C07 | C08 | H2 | 120.9° | 119.9° |
| C10 | C09 | C08 | 122.5° | 120.0° |
| C10 | C09 | N11 | 118.0° | 119.9° |
| C09 | C10 | H3 | 120.3° | 120.1° |
| C08 | C09 | N11 | 119.5° | 120.0° |
| C09 | C08 | H2 | 121.0° | 119.9° |
| C09 | N11 | C12 | 127.5° | 125.4° |
| C09 | N11 | C15 | 123.3° | 125.4° |
| C12 | N11 | C15 | 109.2° | 109.2° |
| N11 | C12 | C13 | 106.1° | 103.8° |
| N11 | C12 | H4 | 110.3° | 110.5° |
| N11 | C12 | H5 | 110.3° | 110.7° |
| N11 | C15 | O16 | 125.1° | 123.0° |
| N11 | C15 | N14 | 109.0° | 113.9° |
| C12 | C13 | N14 | 107.5° | 103.9° |
| C13 | C12 | H4 | 110.3° | 110.5° |
| C13 | C12 | H5 | 110.3° | 110.6° |
| C12 | C13 | H6 | 110.0° | 110.5° |
| C12 | C13 | H8 | 110.0° | 110.5° |
| O16 | C15 | N14 | 125.8° | 123.0° |
| C15 | N14 | C13 | 108.2° | 109.2° |
| C15 | N14 | H9 | 125.9° | 125.4° |
| N14 | C13 | H6 | 110.0° | 110.5° |
| N14 | C13 | H8 | 109.9° | 110.6° |
| C13 | N14 | H9 | 125.9° | 125.4° |
| H4 | C12 | H5 | 109.5° | 110.5° |
| H6 | C13 | H8 | 109.4° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | O01 | C04 | 179.2° | 179.7° |
| O03 | C02 | C04 | C05 | 53.4° | 0.0° |
| O03 | C02 | C04 | C10 | 126.7° | 179.7° |
| O03 | C02 | O01 | H7 | 0.0° | 0.4° |
| CL06 | C05 | C04 | C02 | 0.4° | 0.1° |
| CL06 | C05 | C04 | C07 | 179.9° | 179.9° |
| CL06 | C05 | C04 | C10 | 179.5° | 179.8° |
| CL06 | C05 | C07 | C08 | 179.4° | 179.9° |
| CL06 | C05 | C07 | H1 | 0.5° | 0.0° |
| O01 | C02 | C04 | C05 | 125.7° | 179.7° |
| O01 | C02 | C04 | C10 | 54.1° | 0.0° |
| C02 | C04 | C05 | C10 | 179.8° | 179.7° |
| C02 | C04 | C05 | C07 | 179.5° | 180.0° |
| C02 | C04 | C10 | C09 | 178.8° | 179.7° |
| C02 | C04 | C10 | H3 | 1.2° | 0.0° |
| C04 | C02 | O01 | H7 | 179.2° | 179.9° |
| C04 | C05 | C07 | C08 | 0.7° | 0.0° |
| C05 | C04 | C10 | C09 | 1.4° | 0.6° |
| C04 | C05 | C07 | H1 | 179.3° | 180.0° |
| C05 | C04 | C10 | H3 | 178.7° | 179.7° |
| C07 | C05 | C04 | C10 | 0.7° | 0.3° |
| C05 | C07 | C08 | H1 | 180.0° | 179.9° |
| C05 | C07 | C08 | C09 | 1.4° | 0.1° |
| C05 | C07 | C08 | H2 | 178.6° | 180.0° |
| C04 | C10 | C09 | H3 | 180.0° | 179.7° |
| C04 | C10 | C09 | C08 | 2.2° | 0.6° |
| C04 | C10 | C09 | N11 | 178.9° | 179.7° |
| C07 | C08 | C09 | C10 | 2.2° | 0.2° |
| C07 | C08 | C09 | H2 | 180.0° | 180.0° |
| C07 | C08 | C09 | N11 | 178.8° | 180.0° |
| C10 | C09 | C08 | N11 | 176.6° | 179.8° |
| C10 | C09 | N11 | C12 | 133.1° | 5.5° |
| C10 | C09 | N11 | C15 | 48.4° | 174.6° |
| C10 | C09 | C08 | H2 | 177.8° | 179.7° |
| C08 | C09 | N11 | C12 | 50.1° | 174.3° |
| C08 | C09 | N11 | C15 | 128.4° | 5.7° |
| C09 | C08 | C07 | H1 | 178.6° | 180.0° |
| C08 | C09 | C10 | H3 | 177.8° | 179.7° |
| C09 | N11 | C12 | C15 | 178.7° | 179.9° |
| C09 | N11 | C12 | C13 | 179.2° | 180.0° |
| C09 | N11 | C15 | O16 | 1.0° | 0.1° |
| C09 | N11 | C15 | N14 | 179.2° | 180.0° |
| N11 | C09 | C08 | H2 | 1.2° | 0.0° |
| N11 | C09 | C10 | H3 | 1.1° | 0.1° |
| C09 | N11 | C12 | H4 | 61.3° | 61.5° |
| C09 | N11 | C12 | H5 | 59.8° | 61.3° |
| N11 | C12 | C13 | H4 | 119.5° | 118.6° |
| N11 | C12 | C13 | H5 | 119.5° | 118.7° |
| C12 | N11 | C15 | O16 | 179.7° | 180.0° |
| C12 | N11 | C15 | N14 | 0.4° | 0.0° |
| N11 | C12 | C13 | N14 | 0.5° | 0.0° |
| N11 | C12 | H4 | H5 | 121.6° | 122.9° |
| N11 | C12 | C13 | H6 | 119.2° | 118.6° |
| N11 | C12 | C13 | H8 | 120.2° | 118.6° |
| C15 | N11 | C12 | C13 | 0.5° | 0.0° |
| N11 | C15 | O16 | N14 | 179.9° | 180.0° |
| N11 | C15 | N14 | C13 | 0.1° | 0.0° |
| C15 | N11 | C12 | H4 | 120.0° | 118.6° |
| C15 | N11 | C12 | H5 | 118.9° | 118.6° |
| N11 | C15 | N14 | H9 | 180.0° | 179.9° |
| C12 | C13 | N14 | C15 | 0.3° | 0.0° |
| C12 | C13 | N14 | H6 | 119.7° | 118.6° |
| C12 | C13 | N14 | H8 | 119.7° | 118.6° |
| C13 | C12 | H4 | H5 | 121.5° | 122.7° |
| C12 | C13 | H6 | H8 | 120.9° | 122.8° |
| C12 | C13 | N14 | H9 | 179.7° | 180.0° |
| O16 | C15 | N14 | C13 | 179.9° | 180.0° |
| O16 | C15 | N14 | H9 | 0.1° | 0.0° |
| C15 | N14 | C13 | H9 | 180.0° | 180.0° |
| C15 | N14 | C13 | H6 | 119.4° | 118.6° |
| C15 | N14 | C13 | H8 | 120.0° | 118.6° |
| N14 | C13 | C12 | H4 | 120.0° | 118.6° |
| N14 | C13 | C12 | H5 | 119.0° | 118.7° |
| N14 | C13 | H6 | H8 | 120.9° | 122.8° |
| H1 | C07 | C08 | H2 | 1.4° | 0.0° |
| H4 | C12 | C13 | H6 | 0.3° | 122.9° |
| H4 | C12 | C13 | H8 | 120.3° | 0.0° |
| H5 | C12 | C13 | H6 | 121.3° | 0.1° |
| H5 | C12 | C13 | H8 | 0.7° | 122.7° |
| H6 | C13 | N14 | H9 | 60.6° | 61.4° |
| H8 | C13 | N14 | H9 | 60.0° | 61.4° |
