EIV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | N03 | sing | 1.47Å | 1.46Å | |
| N03 | C08 | sing | 1.35Å | 1.40Å | Aromatic |
| N03 | C06 | sing | 1.37Å | 1.41Å | Aromatic |
| C08 | N04 | doub | 1.30Å | 1.36Å | Aromatic |
| O01 | N05 | doub | 1.22Å | 1.22Å | |
| C06 | N05 | sing | 1.48Å | 1.48Å | |
| C06 | C09 | doub | 1.35Å | 1.39Å | Aromatic |
| N04 | C09 | sing | 1.34Å | 1.40Å | Aromatic |
| N05 | O02 | sing | 1.22Å | 1.30Å | |
| C07 | H1 | sing | 1.09Å | 1.10Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | N03 | C08 | 127.3° | 126.4° |
| C07 | N03 | C06 | 127.4° | 126.4° |
| N03 | C07 | H1 | 109.5° | 109.5° |
| N03 | C07 | H2 | 109.5° | 109.5° |
| N03 | C07 | H3 | 109.5° | 109.4° |
| C08 | N03 | C06 | 105.4° | 107.2° |
| N03 | C08 | N04 | 111.1° | 108.7° |
| N03 | C08 | H4 | 124.5° | 125.6° |
| N03 | C06 | N05 | 124.1° | 126.5° |
| N03 | C06 | C09 | 108.0° | 106.9° |
| C08 | N04 | C09 | 106.6° | 109.3° |
| N04 | C08 | H4 | 124.4° | 125.6° |
| O01 | N05 | C06 | 117.0° | 120.1° |
| O01 | N05 | O02 | 124.8° | 120.0° |
| N05 | C06 | C09 | 127.9° | 126.6° |
| C06 | N05 | O02 | 118.3° | 120.0° |
| C06 | C09 | N04 | 108.8° | 108.0° |
| C06 | C09 | H5 | 125.6° | 126.0° |
| N04 | C09 | H5 | 125.6° | 126.0° |
| H1 | C07 | H2 | 109.4° | 109.4° |
| H1 | C07 | H3 | 109.5° | 109.5° |
| H2 | C07 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | N03 | C08 | C06 | 179.5° | 180.0° |
| C07 | N03 | C08 | N04 | 179.8° | 179.8° |
| C07 | N03 | C06 | N05 | 0.0° | 0.0° |
| C07 | N03 | C06 | C09 | 179.6° | 179.8° |
| N03 | C07 | H1 | H2 | 120.0° | 120.0° |
| N03 | C07 | H1 | H3 | 120.0° | 120.0° |
| N03 | C07 | H2 | H3 | 120.0° | 120.0° |
| C07 | N03 | C08 | H4 | 0.2° | 0.1° |
| N03 | C08 | N04 | H4 | 180.0° | 179.9° |
| C08 | N03 | C06 | N05 | 179.5° | 180.0° |
| C08 | N03 | C06 | C09 | 0.1° | 0.3° |
| N03 | C08 | N04 | C09 | 0.4° | 0.0° |
| C08 | N03 | C07 | H1 | 180.0° | 90.1° |
| C08 | N03 | C07 | H2 | 60.0° | 150.0° |
| C08 | N03 | C07 | H3 | 60.0° | 30.0° |
| C06 | N03 | C08 | N04 | 0.3° | 0.2° |
| N03 | C06 | N05 | O01 | 9.3° | 0.3° |
| N03 | C06 | N05 | C09 | 179.5° | 179.7° |
| N03 | C06 | C09 | N04 | 0.1° | 0.3° |
| N03 | C06 | N05 | O02 | 170.1° | 179.7° |
| C06 | N03 | C07 | H1 | 0.6° | 90.0° |
| C06 | N03 | C07 | H2 | 119.4° | 30.0° |
| C06 | N03 | C07 | H3 | 120.6° | 150.0° |
| C06 | N03 | C08 | H4 | 179.7° | 179.9° |
| N03 | C06 | C09 | H5 | 179.9° | 179.8° |
| C08 | N04 | C09 | C06 | 0.3° | 0.1° |
| C08 | N04 | C09 | H5 | 179.7° | 179.9° |
| O01 | N05 | C06 | O02 | 179.4° | 180.0° |
| O01 | N05 | C06 | C09 | 171.2° | 179.9° |
| N05 | C06 | C09 | N04 | 179.7° | 180.0° |
| N05 | C06 | C09 | H5 | 0.3° | 0.0° |
| C06 | C09 | N04 | H5 | 180.0° | 180.0° |
| C09 | C06 | N05 | O02 | 9.4° | 0.0° |
| C09 | N04 | C08 | H4 | 179.6° | 180.0° |
| H1 | C07 | H2 | H3 | 120.0° | 120.0° |
