XZX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | sing | 1.43Å | 1.46Å | |
| C02 | C01 | sing | 1.53Å | 1.57Å | |
| C02 | C04 | sing | 1.51Å | 1.53Å | |
| N06 | C04 | sing | 1.35Å | 1.43Å | |
| N06 | C07 | sing | 1.40Å | 1.45Å | |
| C04 | O05 | doub | 1.21Å | 1.18Å | |
| C07 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | CL13 | sing | 1.74Å | 1.82Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | CL10 | sing | 1.74Å | 1.75Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| N06 | H8 | sing | 0.97Å | 1.00Å | |
| O03 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | C01 | 107.1° | 109.4° |
| O03 | C02 | C04 | 108.2° | 109.5° |
| O03 | C02 | H4 | 111.0° | 109.4° |
| C02 | O03 | H9 | 109.5° | 114.0° |
| C01 | C02 | C04 | 111.2° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C01 | C02 | H4 | 109.4° | 109.5° |
| C02 | C04 | N06 | 119.3° | 120.0° |
| C02 | C04 | O05 | 120.8° | 120.0° |
| C04 | C02 | H4 | 109.9° | 109.5° |
| C04 | N06 | C07 | 119.5° | 120.0° |
| N06 | C04 | O05 | 120.0° | 120.0° |
| C04 | N06 | H8 | 120.2° | 120.0° |
| N06 | C07 | C14 | 116.6° | 120.0° |
| N06 | C07 | C08 | 123.1° | 120.0° |
| C07 | N06 | H8 | 120.2° | 120.0° |
| C14 | C07 | C08 | 120.3° | 119.9° |
| C07 | C14 | C12 | 120.1° | 120.0° |
| C07 | C14 | H7 | 119.9° | 120.0° |
| C07 | C08 | C09 | 119.1° | 119.9° |
| C07 | C08 | H5 | 120.4° | 120.1° |
| C14 | C12 | CL13 | 118.6° | 120.0° |
| C14 | C12 | C11 | 120.8° | 120.0° |
| C12 | C14 | H7 | 120.0° | 120.0° |
| C08 | C09 | C11 | 120.4° | 120.0° |
| C08 | C09 | CL10 | 121.2° | 120.0° |
| C09 | C08 | H5 | 120.4° | 120.0° |
| CL13 | C12 | C11 | 120.5° | 120.0° |
| C12 | C11 | C09 | 119.2° | 120.1° |
| C12 | C11 | H6 | 120.4° | 119.9° |
| C11 | C09 | CL10 | 118.4° | 120.0° |
| C09 | C11 | H6 | 120.4° | 119.9° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | C01 | C04 | 118.0° | 120.0° |
| O03 | C02 | C01 | H4 | 120.4° | 119.9° |
| O03 | C02 | C04 | H4 | 121.4° | 120.0° |
| O03 | C02 | C04 | N06 | 19.6° | 175.0° |
| O03 | C02 | C04 | O05 | 159.9° | 5.0° |
| O03 | C02 | C01 | H1 | 180.0° | 180.0° |
| O03 | C02 | C01 | H2 | 60.0° | 60.0° |
| O03 | C02 | C01 | H3 | 60.0° | 60.0° |
| C01 | C02 | C04 | H4 | 121.3° | 120.0° |
| C01 | C02 | C04 | N06 | 136.9° | 65.0° |
| C01 | C02 | C04 | O05 | 42.6° | 115.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | O03 | H9 | 180.0° | 60.0° |
| C02 | C04 | N06 | O05 | 179.5° | 179.9° |
| C02 | C04 | N06 | C07 | 178.7° | 175.3° |
| C04 | C02 | C01 | H1 | 62.0° | 60.0° |
| C04 | C02 | C01 | H2 | 178.0° | 180.0° |
| C04 | C02 | C01 | H3 | 58.0° | 60.0° |
| C02 | C04 | N06 | H8 | 1.3° | 4.6° |
| C04 | C02 | O03 | H9 | 60.1° | 60.0° |
| C04 | N06 | C07 | H8 | 180.0° | 180.0° |
| C04 | N06 | C07 | C14 | 108.4° | 35.1° |
| C04 | N06 | C07 | C08 | 71.1° | 144.7° |
| N06 | C04 | C02 | H4 | 101.8° | 55.0° |
| C07 | N06 | C04 | O05 | 0.8° | 4.6° |
| N06 | C07 | C14 | C08 | 179.5° | 179.8° |
| N06 | C07 | C14 | C12 | 179.8° | 179.7° |
| N06 | C07 | C08 | C09 | 179.7° | 179.7° |
| N06 | C07 | C08 | H5 | 0.3° | 0.2° |
| N06 | C07 | C14 | H7 | 0.2° | 0.3° |
| O05 | C04 | C02 | H4 | 78.7° | 125.0° |
| O05 | C04 | N06 | H8 | 179.2° | 175.4° |
| C07 | C14 | C12 | H7 | 180.0° | 180.0° |
| C14 | C07 | C08 | C09 | 0.2° | 0.1° |
| C07 | C14 | C12 | CL13 | 179.9° | 180.0° |
| C07 | C14 | C12 | C11 | 0.3° | 0.0° |
| C14 | C07 | C08 | H5 | 179.8° | 180.0° |
| C14 | C07 | N06 | H8 | 71.6° | 144.9° |
| C08 | C07 | C14 | C12 | 0.2° | 0.0° |
| C07 | C08 | C09 | H5 | 180.0° | 179.9° |
| C07 | C08 | C09 | C11 | 0.4° | 0.1° |
| C07 | C08 | C09 | CL10 | 179.9° | 180.0° |
| C08 | C07 | C14 | H7 | 179.8° | 180.0° |
| C08 | C07 | N06 | H8 | 108.9° | 35.3° |
| C14 | C12 | CL13 | C11 | 179.7° | 180.0° |
| C14 | C12 | C11 | C09 | 0.5° | 0.0° |
| C14 | C12 | C11 | H6 | 179.6° | 180.0° |
| C08 | C09 | C11 | C12 | 0.5° | 0.0° |
| C08 | C09 | C11 | CL10 | 179.7° | 179.9° |
| C08 | C09 | C11 | H6 | 179.5° | 180.0° |
| CL13 | C12 | C11 | C09 | 179.8° | 180.0° |
| CL13 | C12 | C11 | H6 | 0.2° | 0.0° |
| CL13 | C12 | C14 | H7 | 0.1° | 0.0° |
| C12 | C11 | C09 | H6 | 180.0° | 180.0° |
| C12 | C11 | C09 | CL10 | 179.8° | 180.0° |
| C11 | C12 | C14 | H7 | 179.7° | 180.0° |
| C11 | C09 | C08 | H5 | 179.6° | 180.0° |
| CL10 | C09 | C08 | H5 | 0.0° | 0.1° |
| CL10 | C09 | C11 | H6 | 0.2° | 0.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H1 | C01 | C02 | H4 | 59.6° | 60.0° |
| H2 | C01 | C02 | H4 | 60.4° | 59.9° |
| H3 | C01 | C02 | H4 | 179.6° | 179.9° |
| H4 | C02 | O03 | H9 | 60.6° | 180.0° |
