TNG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | O9 | sing | 1.22Å | 1.18Å | |
| N3 | O7 | sing | 1.42Å | 1.41Å | |
| O8 | N3 | doub | 1.22Å | 1.20Å | |
| O7 | C3 | sing | 1.43Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O4 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | O4 | sing | 1.42Å | 1.40Å | |
| O6 | N2 | sing | 1.22Å | 1.20Å | |
| O5 | N2 | doub | 1.22Å | 1.18Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| O3 | C1 | sing | 1.43Å | 1.45Å | |
| O3 | N1 | sing | 1.42Å | 1.42Å | |
| N1 | O2 | sing | 1.22Å | 1.19Å | |
| O1 | N1 | doub | 1.22Å | 1.20Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | N3 | O7 | 115.4° | 120.0° |
| O9 | N3 | O8 | 127.8° | 120.1° |
| O7 | N3 | O8 | 116.8° | 120.0° |
| N3 | O7 | C3 | 113.7° | 113.9° |
| O7 | C3 | C2 | 110.7° | 109.4° |
| O7 | C3 | H1 | 109.2° | 109.5° |
| O7 | C3 | H2 | 109.1° | 109.5° |
| C2 | C3 | H1 | 109.2° | 109.5° |
| C2 | C3 | H2 | 109.2° | 109.4° |
| C3 | C2 | O4 | 102.1° | 109.5° |
| C3 | C2 | C1 | 111.9° | 109.4° |
| C3 | C2 | H3 | 110.3° | 109.5° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| O4 | C2 | C1 | 110.0° | 109.5° |
| O4 | C2 | H3 | 112.0° | 109.5° |
| C2 | O4 | N2 | 113.9° | 114.0° |
| C1 | C2 | H3 | 110.3° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | O3 | 109.4° | 109.5° |
| O4 | N2 | O6 | 116.9° | 119.9° |
| O4 | N2 | O5 | 114.5° | 120.1° |
| O6 | N2 | O5 | 128.6° | 120.0° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | O3 | 109.5° | 109.5° |
| H5 | C1 | O3 | 109.5° | 109.5° |
| C1 | O3 | N1 | 113.7° | 114.0° |
| O3 | N1 | O2 | 115.2° | 120.0° |
| O3 | N1 | O1 | 115.8° | 120.0° |
| O2 | N1 | O1 | 129.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | N3 | O7 | O8 | 178.3° | 179.7° |
| O9 | N3 | O7 | C3 | 141.0° | 0.0° |
| N3 | O7 | C3 | C2 | 122.4° | 180.0° |
| N3 | O7 | C3 | H1 | 2.2° | 60.0° |
| N3 | O7 | C3 | H2 | 117.4° | 60.1° |
| O8 | N3 | O7 | C3 | 37.4° | 179.7° |
| O7 | C3 | C2 | H1 | 120.2° | 120.0° |
| O7 | C3 | C2 | H2 | 120.2° | 119.9° |
| O7 | C3 | H1 | H2 | 119.4° | 120.1° |
| O7 | C3 | C2 | O4 | 34.1° | 65.0° |
| O7 | C3 | C2 | C1 | 83.6° | 175.0° |
| O7 | C3 | C2 | H3 | 153.2° | 55.0° |
| C2 | C3 | H1 | H2 | 119.4° | 120.0° |
| C3 | C2 | O4 | C1 | 119.0° | 120.0° |
| C3 | C2 | O4 | H3 | 117.9° | 120.0° |
| C3 | C2 | C1 | H3 | 123.2° | 120.0° |
| C3 | C2 | O4 | N2 | 95.3° | 155.0° |
| C3 | C2 | C1 | H4 | 79.7° | 65.0° |
| C3 | C2 | C1 | H5 | 160.2° | 55.0° |
| C3 | C2 | C1 | O3 | 40.2° | 175.0° |
| H1 | C3 | C2 | O4 | 86.1° | 55.0° |
| H1 | C3 | C2 | C1 | 156.2° | 65.0° |
| H1 | C3 | C2 | H3 | 33.0° | 175.0° |
| H2 | C3 | C2 | O4 | 154.2° | 175.0° |
| H2 | C3 | C2 | C1 | 36.6° | 55.0° |
| H2 | C3 | C2 | H3 | 86.6° | 65.0° |
| O4 | C2 | C1 | H3 | 124.0° | 120.0° |
| C2 | O4 | N2 | O6 | 35.5° | 0.0° |
| C2 | O4 | N2 | O5 | 146.1° | 180.0° |
| O4 | C2 | C1 | H4 | 33.0° | 55.0° |
| O4 | C2 | C1 | H5 | 87.0° | 175.0° |
| O4 | C2 | C1 | O3 | 153.0° | 65.0° |
| C1 | C2 | O4 | N2 | 145.7° | 85.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | O3 | 119.9° | 120.0° |
| C2 | C1 | H5 | O3 | 119.9° | 120.0° |
| C2 | C1 | O3 | N1 | 138.3° | 180.0° |
| H3 | C2 | O4 | N2 | 22.6° | 35.0° |
| H3 | C2 | C1 | H4 | 157.1° | 175.0° |
| H3 | C2 | C1 | H5 | 37.0° | 65.0° |
| H3 | C2 | C1 | O3 | 83.0° | 55.0° |
| O4 | N2 | O6 | O5 | 178.1° | 180.0° |
| H4 | C1 | H5 | O3 | 120.0° | 120.0° |
| H4 | C1 | O3 | N1 | 18.4° | 60.0° |
| H5 | C1 | O3 | N1 | 101.7° | 60.0° |
| C1 | O3 | N1 | O2 | 98.4° | 0.0° |
| C1 | O3 | N1 | O1 | 79.7° | 180.0° |
| O3 | N1 | O2 | O1 | 177.8° | 180.0° |
