NTZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | N1 | sing | 1.35Å | 1.38Å | Aromatic |
| C1 | N21 | doub | 1.30Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | N1 | sing | 1.46Å | 1.43Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| N1 | N17 | sing | 1.28Å | 1.39Å | Aromatic |
| N17 | N18 | doub | 1.29Å | 1.40Å | Aromatic |
| N18 | N21 | sing | 1.29Å | 1.38Å | Aromatic |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 121.7° | 124.5° |
| C2 | C1 | N21 | 124.2° | 128.5° |
| C1 | C2 | C3 | 109.9° | 108.2° |
| C1 | C2 | O2 | 112.6° | 109.7° |
| C1 | C2 | H2 | 107.3° | 109.7° |
| N1 | C1 | N21 | 114.0° | 107.0° |
| C1 | N1 | C5 | 128.0° | 124.5° |
| C1 | N1 | N17 | 102.9° | 107.1° |
| C1 | N21 | N18 | 104.2° | 107.7° |
| C3 | C2 | O2 | 110.2° | 109.7° |
| C3 | C2 | H2 | 109.8° | 109.7° |
| C2 | C3 | C4 | 111.9° | 109.2° |
| C2 | C3 | O3 | 106.6° | 109.6° |
| C2 | C3 | H3 | 109.3° | 109.5° |
| O2 | C2 | H2 | 107.0° | 109.7° |
| C2 | O2 | HO2 | 112.6° | 106.9° |
| C4 | C3 | O3 | 107.9° | 109.5° |
| C4 | C3 | H3 | 108.0° | 109.5° |
| C3 | C4 | C5 | 111.6° | 109.6° |
| C3 | C4 | O4 | 110.5° | 109.5° |
| C3 | C4 | H4 | 107.1° | 109.5° |
| O3 | C3 | H3 | 113.2° | 109.5° |
| C3 | O3 | HO3 | 106.6° | 106.8° |
| C5 | C4 | O4 | 108.9° | 109.5° |
| C5 | C4 | H4 | 108.8° | 109.4° |
| C4 | C5 | C6 | 112.9° | 109.6° |
| C4 | C5 | N1 | 109.0° | 108.9° |
| C4 | C5 | H5 | 107.6° | 109.6° |
| O4 | C4 | H4 | 109.9° | 109.4° |
| C4 | O4 | HO4 | 110.6° | 106.9° |
| C6 | C5 | N1 | 109.9° | 109.6° |
| C6 | C5 | H5 | 106.6° | 109.5° |
| C5 | C6 | O6 | 111.0° | 109.5° |
| C5 | C6 | H61 | 111.7° | 109.4° |
| C5 | C6 | H62 | 111.6° | 109.5° |
| N1 | C5 | H5 | 110.7° | 109.5° |
| C5 | N1 | N17 | 129.1° | 128.4° |
| O6 | C6 | H61 | 111.7° | 109.4° |
| O6 | C6 | H62 | 111.6° | 109.5° |
| C6 | O6 | HO6 | 111.0° | 106.9° |
| H61 | C6 | H62 | 98.7° | 109.4° |
| N1 | N17 | N18 | 110.3° | 108.7° |
| N17 | N18 | N21 | 108.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | N21 | 178.8° | 179.9° |
| C1 | C2 | C3 | O2 | 124.7° | 119.7° |
| C1 | C2 | C3 | H2 | 117.8° | 119.6° |
| C1 | C2 | O2 | H2 | 117.6° | 120.6° |
| C1 | C2 | C3 | C4 | 43.9° | 48.4° |
| C1 | C2 | C3 | O3 | 161.7° | 168.3° |
| C1 | C2 | C3 | H3 | 75.6° | 71.5° |
| C2 | C1 | N1 | C5 | 1.7° | 0.3° |
| C2 | C1 | N1 | N17 | 178.6° | 180.0° |
| C2 | C1 | N21 | N18 | 178.6° | 179.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 61.2° |
| N1 | C1 | C2 | C3 | 14.6° | 15.6° |
| N1 | C1 | C2 | O2 | 137.8° | 135.4° |
| N1 | C1 | C2 | H2 | 104.7° | 104.0° |
| C1 | N1 | C5 | C4 | 17.0° | 17.1° |
| C1 | N1 | C5 | C6 | 141.2° | 137.0° |
| C1 | N1 | C5 | N17 | 179.6° | 179.7° |
| C1 | N1 | C5 | H5 | 101.2° | 102.8° |
| C1 | N1 | N17 | N18 | 0.1° | 0.1° |
| N1 | C1 | N21 | N18 | 0.1° | 0.0° |
| N21 | C1 | C2 | C3 | 166.8° | 164.3° |
| N21 | C1 | C2 | O2 | 43.6° | 44.6° |
| N21 | C1 | C2 | H2 | 73.9° | 76.1° |
| N21 | C1 | N1 | C5 | 179.5° | 179.8° |
| N21 | C1 | N1 | N17 | 0.1° | 0.1° |
| C1 | N21 | N18 | N17 | 0.1° | 0.1° |
| C3 | C2 | O2 | H2 | 119.3° | 120.7° |
| C2 | C3 | C4 | O3 | 117.0° | 120.0° |
| C2 | C3 | C4 | H3 | 120.3° | 119.9° |
| C2 | C3 | O3 | H3 | 120.2° | 120.1° |
| C2 | C3 | C4 | C5 | 62.1° | 69.2° |
| C2 | C3 | C4 | O4 | 176.6° | 170.7° |
| C2 | C3 | C4 | H4 | 56.9° | 50.8° |
| C3 | C2 | O2 | HO2 | 56.9° | 180.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.2° |
| O2 | C2 | C3 | C4 | 168.6° | 168.1° |
| O2 | C2 | C3 | O3 | 73.6° | 71.9° |
| O2 | C2 | C3 | H3 | 49.0° | 48.2° |
| H2 | C2 | C3 | C4 | 73.8° | 71.3° |
| H2 | C2 | C3 | O3 | 44.0° | 48.7° |
| H2 | C2 | C3 | H3 | 166.6° | 168.9° |
| H2 | C2 | O2 | HO2 | 62.4° | 59.4° |
| C4 | C3 | O3 | H3 | 119.4° | 120.1° |
| C3 | C4 | C5 | O4 | 122.3° | 120.1° |
| C3 | C4 | C5 | H4 | 118.0° | 120.0° |
| C3 | C4 | O4 | H4 | 118.0° | 119.9° |
| C3 | C4 | C5 | C6 | 168.4° | 170.3° |
| C3 | C4 | C5 | N1 | 45.9° | 50.4° |
| C3 | C4 | C5 | H5 | 74.2° | 69.5° |
| C4 | C3 | O3 | HO3 | 59.6° | 180.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 59.8° |
| O3 | C3 | C4 | C5 | 179.1° | 170.9° |
| O3 | C3 | C4 | O4 | 59.5° | 50.7° |
| O3 | C3 | C4 | H4 | 60.1° | 69.1° |
| H3 | C3 | C4 | C5 | 58.2° | 50.7° |
| H3 | C3 | C4 | O4 | 63.1° | 69.4° |
| H3 | C3 | C4 | H4 | 177.2° | 170.7° |
| H3 | C3 | O3 | HO3 | 59.8° | 59.9° |
| C5 | C4 | O4 | H4 | 119.0° | 119.9° |
| C4 | C5 | C6 | N1 | 121.9° | 119.5° |
| C4 | C5 | C6 | H5 | 118.0° | 120.3° |
| C4 | C5 | N1 | H5 | 118.2° | 119.9° |
| C4 | C5 | C6 | O6 | 40.0° | 179.7° |
| C4 | C5 | C6 | H61 | 165.3° | 59.8° |
| C4 | C5 | C6 | H62 | 85.2° | 60.2° |
| C4 | C5 | N1 | N17 | 163.4° | 162.6° |
| C5 | C4 | O4 | HO4 | 57.1° | 180.0° |
| O4 | C4 | C5 | C6 | 69.3° | 69.6° |
| O4 | C4 | C5 | N1 | 168.2° | 170.5° |
| O4 | C4 | C5 | H5 | 48.1° | 50.6° |
| H4 | C4 | C5 | C6 | 50.4° | 50.3° |
| H4 | C4 | C5 | N1 | 72.1° | 69.7° |
| H4 | C4 | C5 | H5 | 167.8° | 170.5° |
| H4 | C4 | O4 | HO4 | 62.0° | 60.2° |
| C6 | C5 | N1 | H5 | 117.6° | 120.2° |
| C5 | C6 | O6 | H61 | 125.3° | 119.9° |
| C5 | C6 | O6 | H62 | 125.2° | 120.1° |
| C5 | C6 | H61 | H62 | 117.5° | 120.0° |
| C6 | C5 | N1 | N17 | 39.2° | 42.6° |
| C5 | C6 | O6 | HO6 | 179.9° | 180.0° |
| N1 | C5 | C6 | O6 | 81.9° | 60.2° |
| N1 | C5 | C6 | H61 | 43.4° | 59.8° |
| N1 | C5 | C6 | H62 | 152.8° | 179.7° |
| C5 | N1 | N17 | N18 | 179.6° | 179.8° |
| H5 | C5 | C6 | O6 | 158.0° | 60.0° |
| H5 | C5 | C6 | H61 | 76.7° | 179.9° |
| H5 | C5 | C6 | H62 | 32.7° | 60.1° |
| H5 | C5 | N1 | N17 | 78.4° | 77.6° |
| O6 | C6 | H61 | H62 | 117.5° | 120.0° |
| H61 | C6 | O6 | HO6 | 54.8° | 60.1° |
| H62 | C6 | O6 | HO6 | 54.7° | 59.9° |
| N1 | N17 | N18 | N21 | 0.0° | 0.1° |
