ZRH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F21 | C20 | sing | 1.35Å | 1.36Å | |
| O01 | C02 | doub | 1.21Å | 1.18Å | |
| C04 | C03 | sing | 1.53Å | 1.52Å | |
| C22 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| C02 | N13 | sing | 1.35Å | 1.45Å | |
| C05 | C03 | sing | 1.53Å | 1.53Å | |
| C05 | O06 | sing | 1.43Å | 1.40Å | |
| C23 | N13 | sing | 1.38Å | 1.35Å | Aromatic |
| C23 | C17 | doub | 1.41Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.37Å | 1.40Å | Aromatic |
| N13 | N14 | sing | 1.40Å | 1.34Å | Aromatic |
| O06 | C07 | sing | 1.36Å | 1.40Å | |
| C08 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C15 | sing | 1.47Å | 1.44Å | Aromatic |
| C07 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N14 | C15 | doub | 1.31Å | 1.32Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | N16 | sing | 1.39Å | 1.45Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| N16 | H15 | sing | 0.97Å | 1.00Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F21 | C20 | C22 | 120.0° | 119.7° |
| F21 | C20 | C19 | 120.0° | 119.8° |
| O01 | C02 | C03 | 120.0° | 120.0° |
| O01 | C02 | N13 | 120.3° | 120.0° |
| C04 | C03 | C02 | 110.4° | 109.5° |
| C04 | C03 | C05 | 111.4° | 109.5° |
| C04 | C03 | H4 | 108.3° | 109.5° |
| C03 | C04 | H5 | 109.5° | 109.5° |
| C03 | C04 | H6 | 109.5° | 109.5° |
| C03 | C04 | H7 | 109.5° | 109.5° |
| C20 | C22 | C23 | 119.8° | 119.7° |
| C22 | C20 | C19 | 120.0° | 120.5° |
| C20 | C22 | H14 | 120.1° | 120.2° |
| C22 | C23 | N13 | 132.6° | 133.7° |
| C22 | C23 | C17 | 120.3° | 119.5° |
| C23 | C22 | H14 | 120.1° | 120.1° |
| C20 | C19 | C18 | 120.2° | 120.6° |
| C20 | C19 | H13 | 119.9° | 119.7° |
| C03 | C02 | N13 | 119.7° | 120.0° |
| C02 | C03 | C05 | 110.0° | 109.4° |
| C02 | C03 | H4 | 108.3° | 109.5° |
| C02 | N13 | C23 | 124.2° | 125.5° |
| C02 | N13 | N14 | 124.6° | 125.4° |
| C03 | C05 | O06 | 107.6° | 109.4° |
| C05 | C03 | H4 | 108.3° | 109.5° |
| C03 | C05 | H8 | 109.9° | 109.5° |
| C03 | C05 | H9 | 109.9° | 109.5° |
| C05 | O06 | C07 | 114.6° | 117.0° |
| O06 | C05 | H8 | 109.9° | 109.4° |
| O06 | C05 | H9 | 109.9° | 109.4° |
| N13 | C23 | C17 | 107.1° | 106.8° |
| C23 | N13 | N14 | 111.2° | 109.1° |
| C23 | C17 | C18 | 119.9° | 119.9° |
| C23 | C17 | C15 | 105.2° | 106.3° |
| C19 | C18 | C17 | 119.9° | 119.8° |
| C19 | C18 | H3 | 120.1° | 120.1° |
| C18 | C19 | H13 | 119.9° | 119.7° |
| N13 | N14 | C15 | 108.4° | 110.1° |
| O06 | C07 | C08 | 120.3° | 120.0° |
| O06 | C07 | C12 | 119.7° | 120.1° |
| C07 | C08 | C09 | 120.1° | 119.9° |
| C08 | C07 | C12 | 119.9° | 119.9° |
| C07 | C08 | H10 | 120.0° | 120.0° |
| C08 | C09 | C10 | 120.0° | 120.0° |
| C09 | C08 | H10 | 120.0° | 120.0° |
| C08 | C09 | H11 | 120.0° | 120.0° |
| C18 | C17 | C15 | 134.9° | 133.8° |
| C17 | C18 | H3 | 120.0° | 120.1° |
| C17 | C15 | N14 | 108.1° | 107.7° |
| C17 | C15 | N16 | 126.0° | 126.1° |
| C07 | C12 | C11 | 120.0° | 119.9° |
| C07 | C12 | H12 | 120.0° | 120.0° |
| N14 | C15 | N16 | 125.9° | 126.1° |
| C09 | C10 | C11 | 120.0° | 120.1° |
| C09 | C10 | H1 | 120.0° | 119.9° |
| C10 | C09 | H11 | 120.0° | 120.0° |
| C15 | N16 | H15 | 109.5° | 119.9° |
| C15 | N16 | H16 | 109.5° | 120.0° |
| C12 | C11 | C10 | 120.0° | 120.0° |
| C12 | C11 | H2 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.0° | 120.1° |
| C11 | C10 | H1 | 120.0° | 119.9° |
| C10 | C11 | H2 | 120.0° | 120.0° |
| H5 | C04 | H6 | 109.5° | 109.5° |
| H5 | C04 | H7 | 109.4° | 109.4° |
| H6 | C04 | H7 | 109.5° | 109.5° |
| H8 | C05 | H9 | 109.5° | 109.5° |
| H15 | N16 | H16 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F21 | C20 | C22 | C19 | 179.9° | 180.0° |
| F21 | C20 | C22 | C23 | 180.0° | 179.7° |
| F21 | C20 | C19 | C18 | 179.8° | 180.0° |
| F21 | C20 | C19 | H13 | 0.2° | 0.0° |
| F21 | C20 | C22 | H14 | 0.0° | 0.0° |
| O01 | C02 | C03 | C04 | 40.5° | 90.0° |
| O01 | C02 | C03 | N13 | 179.8° | 180.0° |
| O01 | C02 | C03 | C05 | 82.9° | 29.9° |
| O01 | C02 | N13 | C23 | 0.2° | 0.1° |
| O01 | C02 | N13 | N14 | 179.8° | 180.0° |
| O01 | C02 | C03 | H4 | 158.9° | 149.9° |
| C04 | C03 | C02 | C05 | 123.3° | 120.0° |
| C04 | C03 | C02 | H4 | 118.5° | 120.1° |
| C04 | C03 | C02 | N13 | 139.7° | 90.0° |
| C04 | C03 | C05 | H4 | 119.0° | 120.0° |
| C04 | C03 | C05 | O06 | 149.6° | 65.0° |
| C03 | C04 | H5 | H6 | 120.0° | 120.0° |
| C03 | C04 | H5 | H7 | 120.0° | 120.0° |
| C03 | C04 | H6 | H7 | 120.0° | 120.0° |
| C04 | C03 | C05 | H8 | 29.9° | 55.0° |
| C04 | C03 | C05 | H9 | 90.8° | 175.0° |
| C20 | C22 | C23 | H14 | 180.0° | 179.7° |
| C20 | C22 | C23 | N13 | 179.9° | 180.0° |
| C20 | C22 | C23 | C17 | 0.1° | 0.3° |
| C22 | C20 | C19 | C18 | 0.0° | 0.1° |
| C22 | C20 | C19 | H13 | 180.0° | 180.0° |
| C23 | C22 | C20 | C19 | 0.1° | 0.2° |
| C22 | C23 | N13 | C02 | 0.1° | 0.1° |
| C22 | C23 | N13 | C17 | 180.0° | 179.7° |
| C22 | C23 | N13 | N14 | 179.9° | 180.0° |
| C22 | C23 | C17 | C18 | 0.1° | 0.0° |
| C22 | C23 | C17 | C15 | 180.0° | 180.0° |
| C20 | C19 | C18 | H13 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.2° | 0.3° |
| C20 | C19 | C18 | H3 | 179.8° | 180.0° |
| C19 | C20 | C22 | H14 | 179.9° | 180.0° |
| C02 | C03 | C05 | H4 | 118.2° | 120.0° |
| C02 | C03 | C05 | O06 | 87.6° | 175.0° |
| C03 | C02 | N13 | C23 | 180.0° | 180.0° |
| C03 | C02 | N13 | N14 | 0.0° | 0.1° |
| C02 | C03 | C04 | H5 | 180.0° | 179.9° |
| C02 | C03 | C04 | H6 | 60.0° | 60.0° |
| C02 | C03 | C04 | H7 | 60.0° | 60.0° |
| C02 | C03 | C05 | H8 | 152.7° | 65.0° |
| C02 | C03 | C05 | H9 | 32.0° | 55.1° |
| N13 | C02 | C03 | C05 | 96.9° | 150.0° |
| C02 | N13 | C23 | N14 | 180.0° | 179.9° |
| C02 | N13 | C23 | C17 | 179.9° | 179.8° |
| C02 | N13 | N14 | C15 | 179.9° | 179.9° |
| N13 | C02 | C03 | H4 | 21.3° | 30.0° |
| C03 | C05 | O06 | H8 | 119.7° | 120.0° |
| C03 | C05 | O06 | H9 | 119.7° | 120.0° |
| C03 | C05 | O06 | C07 | 93.2° | 180.0° |
| C05 | C03 | C04 | H5 | 57.4° | 60.0° |
| C05 | C03 | C04 | H6 | 177.4° | 179.9° |
| C05 | C03 | C04 | H7 | 62.6° | 59.9° |
| C03 | C05 | H8 | H9 | 120.9° | 120.1° |
| C05 | O06 | C07 | C08 | 0.2° | 0.6° |
| C05 | O06 | C07 | C12 | 179.5° | 180.0° |
| O06 | C05 | C03 | H4 | 30.6° | 55.0° |
| O06 | C05 | H8 | H9 | 120.9° | 120.0° |
| N13 | C23 | C17 | C18 | 180.0° | 179.8° |
| N13 | C23 | C17 | C15 | 0.0° | 0.2° |
| C23 | N13 | N14 | C15 | 0.2° | 0.2° |
| N13 | C23 | C22 | H14 | 0.1° | 0.3° |
| C23 | C17 | C18 | C19 | 0.2° | 0.3° |
| C17 | C23 | N13 | N14 | 0.1° | 0.3° |
| C23 | C17 | C18 | C15 | 179.9° | 180.0° |
| C23 | C17 | C15 | N14 | 0.1° | 0.1° |
| C23 | C17 | C15 | N16 | 180.0° | 180.0° |
| C23 | C17 | C18 | H3 | 179.8° | 179.9° |
| C17 | C23 | C22 | H14 | 179.9° | 180.0° |
| C19 | C18 | C17 | H3 | 180.0° | 179.6° |
| C19 | C18 | C17 | C15 | 179.9° | 179.7° |
| N13 | N14 | C15 | C17 | 0.2° | 0.1° |
| N13 | N14 | C15 | N16 | 179.9° | 179.9° |
| O06 | C07 | C08 | C12 | 179.7° | 179.4° |
| O06 | C07 | C08 | C09 | 179.9° | 179.7° |
| O06 | C07 | C12 | C11 | 179.9° | 180.0° |
| C07 | O06 | C05 | H8 | 26.5° | 60.0° |
| C07 | O06 | C05 | H9 | 147.1° | 60.0° |
| O06 | C07 | C08 | H10 | 0.1° | 0.5° |
| O06 | C07 | C12 | H12 | 0.1° | 0.6° |
| C07 | C08 | C09 | H10 | 180.0° | 179.1° |
| C07 | C08 | C09 | C10 | 0.1° | 0.6° |
| C08 | C07 | C12 | C11 | 0.2° | 0.6° |
| C07 | C08 | C09 | H11 | 179.9° | 179.4° |
| C08 | C07 | C12 | H12 | 179.8° | 180.0° |
| C09 | C08 | C07 | C12 | 0.2° | 0.9° |
| C08 | C09 | C10 | H11 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.0° | 0.0° |
| C08 | C09 | C10 | H1 | 180.0° | 179.7° |
| C18 | C17 | C15 | N14 | 179.9° | 179.9° |
| C18 | C17 | C15 | N16 | 0.0° | 0.0° |
| C17 | C18 | C19 | H13 | 179.9° | 179.7° |
| C17 | C15 | N14 | N16 | 179.9° | 179.9° |
| C15 | C17 | C18 | H3 | 0.1° | 0.1° |
| C17 | C15 | N16 | H15 | 179.9° | 0.0° |
| C17 | C15 | N16 | H16 | 59.9° | 180.0° |
| C07 | C12 | C11 | H12 | 180.0° | 179.4° |
| C07 | C12 | C11 | C10 | 0.1° | 0.0° |
| C07 | C12 | C11 | H2 | 179.9° | 180.0° |
| C12 | C07 | C08 | H10 | 179.8° | 180.0° |
| N14 | C15 | N16 | H15 | 0.0° | 179.9° |
| N14 | C15 | N16 | H16 | 120.0° | 0.1° |
| C09 | C10 | C11 | C12 | 0.0° | 0.3° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | H2 | 180.0° | 179.7° |
| C10 | C09 | C08 | H10 | 179.9° | 179.7° |
| C15 | N16 | H15 | H16 | 120.0° | 180.0° |
| C12 | C11 | C10 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 180.0° | 180.0° |
| C11 | C10 | C09 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 179.4° |
| H1 | C10 | C11 | H2 | 0.1° | 0.0° |
| H1 | C10 | C09 | H11 | 0.0° | 0.3° |
| H2 | C11 | C12 | H12 | 0.1° | 0.6° |
| H3 | C18 | C19 | H13 | 0.1° | 0.1° |
| H4 | C03 | C04 | H5 | 61.6° | 60.0° |
| H4 | C03 | C04 | H6 | 58.4° | 60.1° |
| H4 | C03 | C04 | H7 | 178.5° | 179.9° |
| H4 | C03 | C05 | H8 | 89.1° | 175.0° |
| H4 | C03 | C05 | H9 | 150.2° | 64.9° |
| H5 | C04 | H6 | H7 | 120.0° | 120.0° |
| H10 | C08 | C09 | H11 | 0.1° | 0.3° |
