ZRI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | doub | 1.21Å | 1.26Å | |
| C01 | C02 | sing | 1.51Å | 1.54Å | |
| C01 | O01 | sing | 1.34Å | 1.26Å | |
| C02 | C03 | sing | 1.53Å | 1.49Å | |
| C02 | C04 | sing | 1.53Å | 1.55Å | |
| C03 | C04 | sing | 1.53Å | 1.55Å | |
| N01 | C09 | doub | 1.32Å | 1.34Å | Aromatic |
| N01 | C05 | sing | 1.32Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| C05 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.35Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.36Å | Aromatic |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| O01 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C01 | C02 | 120.3° | 120.0° |
| O02 | C01 | O01 | 120.4° | 120.0° |
| C02 | C01 | O01 | 119.4° | 120.0° |
| C01 | C02 | C03 | 119.5° | 117.4° |
| C01 | C02 | C04 | 115.2° | 117.5° |
| C01 | C02 | H1 | 116.3° | 115.5° |
| C01 | O01 | H9 | 109.5° | 117.0° |
| C03 | C02 | C04 | 61.1° | 60.0° |
| C02 | C03 | C04 | 61.3° | 60.0° |
| C03 | C02 | H1 | 117.1° | 117.5° |
| C02 | C03 | H2 | 119.8° | 117.5° |
| C02 | C03 | H3 | 119.7° | 117.6° |
| C02 | C04 | C03 | 57.6° | 60.0° |
| C02 | C04 | C05 | 121.9° | 117.5° |
| C04 | C02 | H1 | 116.0° | 117.6° |
| C02 | C04 | H4 | 110.3° | 117.5° |
| C03 | C04 | C05 | 134.4° | 117.5° |
| C04 | C03 | H2 | 119.8° | 117.4° |
| C04 | C03 | H3 | 119.8° | 117.5° |
| C03 | C04 | H4 | 110.4° | 117.5° |
| C09 | N01 | C05 | 117.0° | 121.7° |
| N01 | C09 | C08 | 121.8° | 120.8° |
| N01 | C09 | H8 | 119.1° | 119.6° |
| N01 | C05 | C04 | 118.1° | 119.6° |
| N01 | C05 | C06 | 122.1° | 120.8° |
| C09 | C08 | C07 | 121.1° | 119.1° |
| C09 | C08 | H7 | 119.4° | 120.4° |
| C08 | C09 | H8 | 119.1° | 119.6° |
| C04 | C05 | C06 | 119.7° | 119.6° |
| C05 | C04 | H4 | 110.8° | 115.6° |
| C05 | C06 | C07 | 117.7° | 119.1° |
| C05 | C06 | H5 | 121.2° | 120.5° |
| C08 | C07 | C06 | 120.3° | 118.4° |
| C08 | C07 | H6 | 119.8° | 120.7° |
| C07 | C08 | H7 | 119.5° | 120.4° |
| C07 | C06 | H5 | 121.1° | 120.4° |
| C06 | C07 | H6 | 119.9° | 120.8° |
| H2 | C03 | H3 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C01 | C02 | O01 | 177.9° | 179.7° |
| O02 | C01 | C02 | C03 | 57.9° | 68.9° |
| O02 | C01 | C02 | C04 | 127.5° | 0.3° |
| O02 | C01 | C02 | H1 | 91.8° | 145.4° |
| O02 | C01 | O01 | H9 | 0.0° | 0.3° |
| C01 | C02 | C03 | C04 | 104.2° | 107.5° |
| C01 | C02 | C03 | H1 | 149.5° | 145.0° |
| C01 | C02 | C04 | H1 | 140.8° | 145.0° |
| C01 | C02 | C04 | C05 | 123.2° | 145.1° |
| C01 | C02 | C03 | H2 | 145.9° | 145.1° |
| C01 | C02 | C03 | H3 | 5.6° | 0.0° |
| C01 | C02 | C04 | H4 | 9.3° | 0.0° |
| C02 | C01 | O01 | H9 | 177.9° | 180.0° |
| O01 | C01 | C02 | C03 | 124.1° | 111.4° |
| O01 | C01 | C02 | C04 | 54.5° | 180.0° |
| O01 | C01 | C02 | H1 | 86.1° | 34.2° |
| C03 | C02 | C04 | H1 | 108.0° | 107.5° |
| C02 | C03 | C04 | H2 | 109.8° | 107.5° |
| C02 | C03 | C04 | H3 | 109.8° | 107.6° |
| C03 | C02 | C04 | C05 | 125.6° | 107.5° |
| C02 | C03 | H2 | H3 | 144.0° | 145.8° |
| C03 | C02 | C04 | H4 | 101.9° | 107.5° |
| C02 | C04 | C05 | N01 | 16.1° | 95.3° |
| C02 | C04 | C05 | H4 | 132.4° | 145.7° |
| C02 | C04 | C05 | C06 | 161.1° | 85.0° |
| C03 | C04 | C05 | N01 | 58.0° | 163.9° |
| C03 | C04 | C05 | H4 | 153.4° | 145.7° |
| C03 | C04 | C05 | C06 | 124.7° | 16.4° |
| C04 | C03 | H2 | H3 | 144.0° | 145.6° |
| N01 | C09 | C08 | H8 | 180.0° | 179.7° |
| C09 | N01 | C05 | C04 | 178.6° | 179.7° |
| C09 | N01 | C05 | C06 | 1.4° | 0.6° |
| N01 | C09 | C08 | C07 | 0.1° | 0.3° |
| N01 | C09 | C08 | H7 | 179.9° | 179.7° |
| C05 | N01 | C09 | C08 | 0.7° | 0.6° |
| N01 | C05 | C04 | C06 | 177.3° | 179.7° |
| N01 | C05 | C06 | C07 | 1.3° | 0.3° |
| N01 | C05 | C04 | H4 | 148.5° | 50.4° |
| N01 | C05 | C06 | H5 | 178.7° | 179.8° |
| C05 | N01 | C09 | H8 | 179.3° | 179.7° |
| C09 | C08 | C07 | H7 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.1° | 0.0° |
| C09 | C08 | C07 | H6 | 179.9° | 180.0° |
| C04 | C05 | C06 | C07 | 178.5° | 180.0° |
| C05 | C04 | C02 | H1 | 17.5° | 0.0° |
| C05 | C04 | C03 | H2 | 5.0° | 0.0° |
| C05 | C04 | C03 | H3 | 145.4° | 145.0° |
| C04 | C05 | C06 | H5 | 1.5° | 0.1° |
| C05 | C06 | C07 | C08 | 0.5° | 0.0° |
| C05 | C06 | C07 | H5 | 180.0° | 179.9° |
| C06 | C05 | C04 | H4 | 28.7° | 129.3° |
| C05 | C06 | C07 | H6 | 179.5° | 180.0° |
| C08 | C07 | C06 | H6 | 180.0° | 180.0° |
| C08 | C07 | C06 | H5 | 179.5° | 179.9° |
| C07 | C08 | C09 | H8 | 180.0° | 180.0° |
| C06 | C07 | C08 | H7 | 179.9° | 180.0° |
| H1 | C02 | C03 | H2 | 3.6° | 0.1° |
| H1 | C02 | C03 | H3 | 143.9° | 145.0° |
| H1 | C02 | C04 | H4 | 150.1° | 145.0° |
| H2 | C03 | C04 | H4 | 148.5° | 145.0° |
| H3 | C03 | C04 | H4 | 8.1° | 0.1° |
| H5 | C06 | C07 | H6 | 0.5° | 0.1° |
| H6 | C07 | C08 | H7 | 0.1° | 0.0° |
| H7 | C08 | C09 | H8 | 0.1° | 0.0° |
