I4S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C05 | sing | 1.51Å | 1.52Å | |
| N04 | C05 | sing | 1.34Å | 1.46Å | |
| N04 | N03 | sing | 1.29Å | 1.42Å | |
| C05 | N06 | doub | 1.31Å | 1.45Å | |
| N03 | C02 | doub | 1.30Å | 1.43Å | |
| N06 | C07 | sing | 1.35Å | 1.43Å | |
| C02 | C07 | sing | 1.42Å | 1.50Å | |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C07 | O08 | doub | 1.22Å | 1.19Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| N04 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C05 | N04 | 118.5° | 119.5° |
| C09 | C05 | N06 | 122.6° | 119.5° |
| C05 | C09 | H4 | 109.5° | 109.5° |
| C05 | C09 | H5 | 109.5° | 109.5° |
| C05 | C09 | H6 | 109.5° | 109.5° |
| C05 | N04 | N03 | 122.3° | 121.8° |
| N04 | C05 | N06 | 118.9° | 121.0° |
| C05 | N04 | H7 | 118.8° | 119.1° |
| N04 | N03 | C02 | 119.5° | 120.8° |
| N03 | N04 | H7 | 118.9° | 119.1° |
| C05 | N06 | C07 | 119.7° | 119.1° |
| N03 | C02 | C07 | 119.4° | 119.0° |
| N03 | C02 | C01 | 117.2° | 120.5° |
| N06 | C07 | C02 | 120.2° | 118.4° |
| N06 | C07 | O08 | 118.8° | 120.8° |
| C07 | C02 | C01 | 123.4° | 120.5° |
| C02 | C07 | O08 | 121.0° | 120.9° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C09 | H5 | 109.5° | 109.5° |
| H4 | C09 | H6 | 109.5° | 109.4° |
| H5 | C09 | H6 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C05 | N04 | N06 | 179.4° | 179.4° |
| C09 | C05 | N04 | N03 | 180.0° | 179.8° |
| C09 | C05 | N06 | C07 | 179.8° | 180.0° |
| C05 | C09 | H4 | H5 | 120.0° | 120.0° |
| C05 | C09 | H4 | H6 | 120.0° | 120.0° |
| C05 | C09 | H5 | H6 | 120.0° | 120.0° |
| C09 | C05 | N04 | H7 | 0.0° | 0.6° |
| C05 | N04 | N03 | H7 | 180.0° | 179.6° |
| C05 | N04 | N03 | C02 | 0.1° | 0.0° |
| N04 | C05 | N06 | C07 | 0.8° | 0.6° |
| N04 | C05 | C09 | H4 | 179.3° | 179.4° |
| N04 | C05 | C09 | H5 | 60.6° | 60.5° |
| N04 | C05 | C09 | H6 | 59.3° | 59.4° |
| N03 | N04 | C05 | N06 | 0.6° | 0.4° |
| N04 | N03 | C02 | C07 | 0.2° | 0.0° |
| N04 | N03 | C02 | C01 | 179.9° | 179.8° |
| C05 | N06 | C07 | C02 | 0.6° | 0.5° |
| C05 | N06 | C07 | O08 | 179.3° | 179.4° |
| N06 | C05 | C09 | H4 | 0.0° | 0.0° |
| N06 | C05 | C09 | H5 | 120.0° | 120.0° |
| N06 | C05 | C09 | H6 | 120.0° | 120.0° |
| N06 | C05 | N04 | H7 | 179.4° | 180.0° |
| N03 | C02 | C07 | N06 | 0.1° | 0.2° |
| N03 | C02 | C07 | C01 | 179.9° | 179.8° |
| N03 | C02 | C07 | O08 | 179.8° | 179.7° |
| N03 | C02 | C01 | H1 | 0.0° | 90.2° |
| N03 | C02 | C01 | H2 | 120.0° | 29.7° |
| N03 | C02 | C01 | H3 | 120.0° | 149.8° |
| C02 | N03 | N04 | H7 | 179.9° | 179.6° |
| N06 | C07 | C02 | O08 | 179.8° | 180.0° |
| N06 | C07 | C02 | C01 | 179.9° | 180.0° |
| C07 | C02 | C01 | H1 | 179.9° | 90.0° |
| C07 | C02 | C01 | H2 | 60.1° | 150.1° |
| C07 | C02 | C01 | H3 | 59.9° | 30.0° |
| C01 | C02 | C07 | O08 | 0.3° | 0.0° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C09 | H5 | H6 | 120.0° | 120.0° |
