JGA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N03 | sing | 1.46Å | 1.42Å | |
| C02 | C01 | sing | 1.53Å | 1.49Å | |
| N03 | C04 | sing | 1.35Å | 1.37Å | |
| C04 | O05 | doub | 1.22Å | 1.17Å | |
| C04 | N06 | sing | 1.35Å | 1.36Å | |
| N06 | C07 | sing | 1.40Å | 1.34Å | |
| C07 | N11 | doub | 1.31Å | 1.29Å | Aromatic |
| C07 | C08 | sing | 1.42Å | 1.45Å | Aromatic |
| N11 | O10 | sing | 1.21Å | 1.37Å | Aromatic |
| C08 | C09 | doub | 1.35Å | 1.34Å | Aromatic |
| O10 | C09 | sing | 1.34Å | 1.30Å | Aromatic |
| C09 | C12 | sing | 1.51Å | 1.42Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | C02 | C01 | 108.2° | 109.5° |
| C02 | N03 | C04 | 122.5° | 120.0° |
| N03 | C02 | H022 | 109.8° | 109.5° |
| N03 | C02 | H021 | 109.8° | 109.4° |
| C02 | N03 | H031 | 118.7° | 120.0° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H022 | 109.8° | 109.5° |
| C01 | C02 | H021 | 109.8° | 109.5° |
| N03 | C04 | O05 | 116.9° | 120.0° |
| N03 | C04 | N06 | 124.3° | 120.0° |
| C04 | N03 | H031 | 118.8° | 120.0° |
| O05 | C04 | N06 | 118.8° | 120.0° |
| C04 | N06 | C07 | 122.7° | 120.0° |
| C04 | N06 | H061 | 118.6° | 120.0° |
| N06 | C07 | N11 | 126.8° | 126.9° |
| N06 | C07 | C08 | 127.7° | 126.9° |
| C07 | N06 | H061 | 118.6° | 120.0° |
| N11 | C07 | C08 | 105.4° | 106.2° |
| C07 | N11 | O10 | 107.7° | 111.5° |
| C07 | C08 | C09 | 108.8° | 104.0° |
| C07 | C08 | H081 | 125.6° | 128.0° |
| N11 | O10 | C09 | 112.8° | 111.8° |
| C08 | C09 | O10 | 105.2° | 106.6° |
| C08 | C09 | C12 | 127.5° | 126.7° |
| C09 | C08 | H081 | 125.6° | 128.0° |
| O10 | C09 | C12 | 127.2° | 126.7° |
| C09 | C12 | H123 | 109.5° | 109.4° |
| C09 | C12 | H121 | 109.5° | 109.5° |
| C09 | C12 | H122 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H022 | C02 | H021 | 109.4° | 109.4° |
| H123 | C12 | H121 | 109.4° | 109.5° |
| H123 | C12 | H122 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C02 | C01 | H022 | 119.8° | 120.0° |
| N03 | C02 | C01 | H021 | 119.8° | 120.0° |
| C02 | N03 | C04 | H031 | 180.0° | 180.0° |
| C02 | N03 | C04 | O05 | 0.1° | 0.0° |
| C02 | N03 | C04 | N06 | 178.5° | 180.0° |
| N03 | C02 | C01 | H012 | 180.0° | 60.0° |
| N03 | C02 | C01 | H013 | 60.0° | 180.0° |
| N03 | C02 | C01 | H011 | 60.0° | 60.0° |
| N03 | C02 | H022 | H021 | 120.6° | 119.9° |
| C01 | C02 | N03 | C04 | 64.0° | 180.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 120.6° | 120.0° |
| C01 | C02 | N03 | H031 | 115.9° | 0.0° |
| N03 | C04 | O05 | N06 | 178.7° | 179.9° |
| N03 | C04 | N06 | C07 | 178.0° | 180.0° |
| C04 | N03 | C02 | H022 | 176.1° | 60.0° |
| C04 | N03 | C02 | H021 | 55.8° | 60.0° |
| N03 | C04 | N06 | H061 | 2.0° | 0.0° |
| O05 | C04 | N06 | C07 | 3.4° | 0.1° |
| O05 | C04 | N03 | H031 | 179.9° | 180.0° |
| O05 | C04 | N06 | H061 | 176.6° | 180.0° |
| C04 | N06 | C07 | H061 | 180.0° | 180.0° |
| C04 | N06 | C07 | N11 | 9.2° | 179.9° |
| C04 | N06 | C07 | C08 | 168.7° | 0.3° |
| N06 | C04 | N03 | H031 | 1.5° | 0.0° |
| N06 | C07 | N11 | C08 | 178.3° | 179.7° |
| N06 | C07 | N11 | O10 | 179.5° | 179.8° |
| N06 | C07 | C08 | C09 | 179.9° | 180.0° |
| N06 | C07 | C08 | H081 | 0.0° | 0.0° |
| N11 | C07 | C08 | C09 | 1.8° | 0.3° |
| C07 | N11 | O10 | C09 | 0.2° | 0.5° |
| N11 | C07 | N06 | H061 | 170.8° | 0.0° |
| N11 | C07 | C08 | H081 | 178.3° | 179.8° |
| C08 | C07 | N11 | O10 | 1.1° | 0.5° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | O10 | 1.6° | 0.0° |
| C07 | C08 | C09 | C12 | 179.3° | 180.0° |
| C08 | C07 | N06 | H061 | 11.3° | 179.7° |
| N11 | O10 | C09 | C08 | 0.9° | 0.3° |
| N11 | O10 | C09 | C12 | 178.6° | 179.7° |
| C08 | C09 | O10 | C12 | 177.7° | 180.0° |
| C08 | C09 | C12 | H123 | 177.2° | 90.0° |
| C08 | C09 | C12 | H121 | 62.8° | 150.0° |
| C08 | C09 | C12 | H122 | 57.2° | 30.0° |
| O10 | C09 | C08 | H081 | 178.4° | 180.0° |
| O10 | C09 | C12 | H123 | 0.0° | 90.0° |
| O10 | C09 | C12 | H121 | 120.0° | 30.0° |
| O10 | C09 | C12 | H122 | 120.0° | 150.0° |
| C12 | C09 | C08 | H081 | 0.7° | 0.0° |
| C09 | C12 | H123 | H121 | 120.0° | 120.0° |
| C09 | C12 | H123 | H122 | 120.0° | 119.9° |
| C09 | C12 | H121 | H122 | 120.0° | 120.0° |
| H012 | C01 | H013 | H011 | 119.9° | 120.0° |
| H012 | C01 | C02 | H022 | 60.2° | 180.0° |
| H012 | C01 | C02 | H021 | 60.2° | 60.0° |
| H013 | C01 | C02 | H022 | 179.8° | 59.9° |
| H013 | C01 | C02 | H021 | 59.8° | 60.1° |
| H011 | C01 | C02 | H022 | 59.8° | 60.0° |
| H011 | C01 | C02 | H021 | 179.8° | 180.0° |
| H022 | C02 | N03 | H031 | 3.9° | 120.0° |
| H021 | C02 | N03 | H031 | 124.3° | 120.0° |
| H123 | C12 | H121 | H122 | 120.0° | 120.0° |
