ZR6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C08 | doub | 1.21Å | 1.28Å | |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.51Å | |
| C08 | O09 | sing | 1.35Å | 1.27Å | |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C02 | doub | 1.40Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| C03 | N11 | sing | 1.40Å | 1.45Å | |
| C12 | N11 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| N11 | C15 | sing | 1.34Å | 1.45Å | |
| C13 | N14 | sing | 1.47Å | 1.45Å | |
| C15 | O16 | doub | 1.22Å | 1.19Å | |
| C15 | N14 | sing | 1.34Å | 1.46Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| N14 | H9 | sing | 0.97Å | 1.00Å | |
| O09 | H10 | sing | 0.97Å | 0.95Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C08 | C07 | 116.4° | 120.0° |
| O10 | C08 | O09 | 123.8° | 120.0° |
| C05 | C06 | C07 | 120.2° | 120.0° |
| C06 | C05 | C04 | 118.8° | 120.2° |
| C06 | C05 | H5 | 120.6° | 119.9° |
| C05 | C06 | H6 | 119.9° | 120.0° |
| C06 | C07 | C08 | 119.9° | 120.1° |
| C06 | C07 | C02 | 121.4° | 119.8° |
| C07 | C06 | H6 | 119.9° | 120.0° |
| C07 | C08 | O09 | 119.7° | 120.0° |
| C08 | C07 | C02 | 118.7° | 120.1° |
| C08 | O09 | H10 | 109.5° | 117.1° |
| C05 | C04 | C03 | 120.3° | 120.2° |
| C05 | C04 | H4 | 119.9° | 119.9° |
| C04 | C05 | H5 | 120.6° | 119.9° |
| C07 | C02 | C03 | 118.2° | 119.7° |
| C07 | C02 | C01 | 120.3° | 120.2° |
| C04 | C03 | C02 | 121.1° | 120.0° |
| C04 | C03 | N11 | 120.7° | 120.0° |
| C03 | C04 | H4 | 119.8° | 119.9° |
| C03 | C02 | C01 | 121.5° | 120.1° |
| C02 | C03 | N11 | 118.2° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C03 | N11 | C12 | 126.3° | 125.4° |
| C03 | N11 | C15 | 125.2° | 125.4° |
| N11 | C12 | C13 | 106.9° | 103.9° |
| C12 | N11 | C15 | 108.5° | 109.2° |
| N11 | C12 | H7 | 110.1° | 110.6° |
| N11 | C12 | H11 | 110.1° | 110.5° |
| C12 | C13 | N14 | 107.3° | 103.9° |
| C13 | C12 | H7 | 110.1° | 110.5° |
| C12 | C13 | H8 | 110.0° | 110.5° |
| C13 | C12 | H11 | 110.1° | 110.5° |
| C12 | C13 | H12 | 110.0° | 110.5° |
| N11 | C15 | O16 | 123.4° | 123.0° |
| N11 | C15 | N14 | 109.5° | 113.9° |
| C13 | N14 | C15 | 107.8° | 109.2° |
| N14 | C13 | H8 | 110.0° | 110.6° |
| C13 | N14 | H9 | 126.1° | 125.4° |
| N14 | C13 | H12 | 110.0° | 110.6° |
| O16 | C15 | N14 | 127.1° | 123.0° |
| C15 | N14 | H9 | 126.1° | 125.4° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H7 | C12 | H11 | 109.5° | 110.6° |
| H8 | C13 | H12 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C08 | C07 | C06 | 63.6° | 173.8° |
| O10 | C08 | C07 | O09 | 179.4° | 179.9° |
| O10 | C08 | C07 | C02 | 115.0° | 5.8° |
| O10 | C08 | O09 | H10 | 0.0° | 0.1° |
| C05 | C06 | C07 | H6 | 180.0° | 179.8° |
| C05 | C06 | C07 | C08 | 179.1° | 180.0° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| C05 | C06 | C07 | C02 | 0.5° | 0.5° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | H4 | 179.9° | 180.0° |
| C06 | C07 | C08 | C02 | 178.6° | 179.5° |
| C06 | C07 | C08 | O09 | 115.9° | 6.2° |
| C07 | C06 | C05 | C04 | 0.3° | 0.3° |
| C06 | C07 | C02 | C03 | 0.6° | 0.5° |
| C06 | C07 | C02 | C01 | 179.3° | 179.7° |
| C07 | C06 | C05 | H5 | 179.7° | 179.7° |
| C08 | C07 | C02 | C03 | 179.1° | 180.0° |
| C08 | C07 | C02 | C01 | 0.8° | 0.2° |
| C08 | C07 | C06 | H6 | 0.9° | 0.2° |
| C07 | C08 | O09 | H10 | 179.4° | 180.0° |
| O09 | C08 | C07 | C02 | 65.6° | 174.3° |
| C05 | C04 | C03 | H4 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.2° | 0.1° |
| C05 | C04 | C03 | N11 | 179.3° | 179.9° |
| C04 | C05 | C06 | H6 | 179.7° | 180.0° |
| C07 | C02 | C03 | C04 | 0.4° | 0.2° |
| C07 | C02 | C03 | C01 | 179.9° | 179.8° |
| C07 | C02 | C03 | N11 | 179.5° | 179.8° |
| C07 | C02 | C01 | H1 | 90.0° | 83.6° |
| C07 | C02 | C01 | H2 | 150.0° | 36.3° |
| C07 | C02 | C01 | H3 | 30.0° | 156.3° |
| C02 | C07 | C06 | H6 | 179.4° | 179.7° |
| C04 | C03 | C02 | N11 | 179.1° | 180.0° |
| C04 | C03 | C02 | C01 | 179.5° | 180.0° |
| C04 | C03 | N11 | C12 | 67.1° | 90.0° |
| C04 | C03 | N11 | C15 | 114.8° | 90.0° |
| C03 | C04 | C05 | H5 | 179.9° | 180.0° |
| C02 | C03 | N11 | C12 | 112.0° | 90.0° |
| C02 | C03 | N11 | C15 | 66.1° | 90.0° |
| C03 | C02 | C01 | H1 | 90.0° | 96.6° |
| C03 | C02 | C01 | H2 | 30.0° | 143.4° |
| C03 | C02 | C01 | H3 | 150.0° | 23.5° |
| C02 | C03 | C04 | H4 | 179.8° | 180.0° |
| C01 | C02 | C03 | N11 | 0.4° | 0.0° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C03 | N11 | C12 | C15 | 178.4° | 180.0° |
| C03 | N11 | C12 | C13 | 179.3° | 180.0° |
| C03 | N11 | C15 | O16 | 0.4° | 0.1° |
| C03 | N11 | C15 | N14 | 179.1° | 180.0° |
| N11 | C03 | C04 | H4 | 0.7° | 0.0° |
| C03 | N11 | C12 | H7 | 59.7° | 61.4° |
| C03 | N11 | C12 | H11 | 61.1° | 61.5° |
| N11 | C12 | C13 | H7 | 119.6° | 118.6° |
| N11 | C12 | C13 | H11 | 119.6° | 118.6° |
| N11 | C12 | C13 | N14 | 0.8° | 0.0° |
| C12 | N11 | C15 | O16 | 178.8° | 179.9° |
| C12 | N11 | C15 | N14 | 0.7° | 0.0° |
| N11 | C12 | H7 | H11 | 121.2° | 122.8° |
| N11 | C12 | C13 | H8 | 120.4° | 118.6° |
| N11 | C12 | C13 | H12 | 118.9° | 118.6° |
| C13 | C12 | N11 | C15 | 0.9° | 0.0° |
| C12 | C13 | N14 | H8 | 119.6° | 118.6° |
| C12 | C13 | N14 | H12 | 119.7° | 118.6° |
| C12 | C13 | N14 | C15 | 0.3° | 0.0° |
| C13 | C12 | H7 | H11 | 121.2° | 122.7° |
| C12 | C13 | H8 | H12 | 121.0° | 122.7° |
| C12 | C13 | N14 | H9 | 179.7° | 180.0° |
| N11 | C15 | N14 | C13 | 0.2° | 0.0° |
| N11 | C15 | O16 | N14 | 179.5° | 179.9° |
| C15 | N11 | C12 | H7 | 118.7° | 118.6° |
| N11 | C15 | N14 | H9 | 179.8° | 180.0° |
| C15 | N11 | C12 | H11 | 120.5° | 118.6° |
| C13 | N14 | C15 | O16 | 179.3° | 179.9° |
| C13 | N14 | C15 | H9 | 180.0° | 180.0° |
| N14 | C13 | C12 | H7 | 118.8° | 118.6° |
| N14 | C13 | H8 | H12 | 121.0° | 122.8° |
| N14 | C13 | C12 | H11 | 120.4° | 118.6° |
| O16 | C15 | N14 | H9 | 0.7° | 0.1° |
| C15 | N14 | C13 | H8 | 120.0° | 118.6° |
| C15 | N14 | C13 | H12 | 119.3° | 118.6° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C04 | C05 | H5 | 0.1° | 0.0° |
| H5 | C05 | C06 | H6 | 0.3° | 0.0° |
| H7 | C12 | C13 | H8 | 0.8° | 122.8° |
| H7 | C12 | C13 | H12 | 121.5° | 0.0° |
| H8 | C13 | N14 | H9 | 60.0° | 61.4° |
| H8 | C13 | C12 | H11 | 120.0° | 0.1° |
| H9 | N14 | C13 | H12 | 60.7° | 61.4° |
| H11 | C12 | C13 | H12 | 0.7° | 122.8° |
