WDZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N1 | sing | 1.29Å | 1.35Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.28Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.35Å | Aromatic |
| N3 | N | sing | 1.29Å | 1.37Å | Aromatic |
| C3 | N | sing | 1.35Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.47Å | |
| N | C2 | sing | 1.47Å | 1.45Å | |
| O1 | C1 | doub | 1.21Å | 1.20Å | |
| C5 | C6 | sing | 1.55Å | 1.52Å | |
| C5 | C4 | sing | 1.55Å | 1.54Å | |
| C6 | C7 | sing | 1.54Å | 1.53Å | |
| C4 | C8 | sing | 1.54Å | 1.53Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | O | sing | 1.34Å | 1.36Å | |
| C8 | C7 | sing | 1.54Å | 1.52Å | |
| O | C | sing | 1.45Å | 1.40Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N2 | N3 | 113.1° | 109.4° |
| N2 | N1 | C3 | 106.1° | 108.0° |
| N2 | N3 | N | 106.7° | 108.8° |
| N1 | C3 | N | 106.4° | 106.7° |
| N1 | C3 | C4 | 127.8° | 126.7° |
| N3 | N | C3 | 107.7° | 107.1° |
| N3 | N | C2 | 123.0° | 126.4° |
| N | C3 | C4 | 125.8° | 126.6° |
| C3 | N | C2 | 129.3° | 126.4° |
| C3 | C4 | C5 | 109.2° | 110.5° |
| C3 | C4 | C8 | 110.1° | 110.5° |
| C3 | C4 | H9 | 110.7° | 110.6° |
| N | C2 | C1 | 111.4° | 109.4° |
| N | C2 | H10 | 109.0° | 109.4° |
| N | C2 | H11 | 109.0° | 109.5° |
| O1 | C1 | C2 | 125.6° | 120.0° |
| O1 | C1 | O | 124.6° | 120.0° |
| C6 | C5 | C4 | 107.0° | 102.8° |
| C5 | C6 | C7 | 107.6° | 104.2° |
| C6 | C5 | H5 | 110.1° | 110.7° |
| C6 | C5 | H6 | 110.1° | 110.8° |
| C5 | C6 | H7 | 109.9° | 110.5° |
| C5 | C6 | H8 | 109.9° | 110.5° |
| C5 | C4 | C8 | 107.1° | 104.2° |
| C4 | C5 | H5 | 110.1° | 110.8° |
| C4 | C5 | H6 | 110.1° | 110.7° |
| C5 | C4 | H9 | 109.8° | 110.4° |
| C6 | C7 | C8 | 106.5° | 106.6° |
| C6 | C7 | H1 | 110.2° | 110.0° |
| C6 | C7 | H2 | 110.2° | 110.1° |
| C7 | C6 | H7 | 109.9° | 110.5° |
| C7 | C6 | H8 | 109.9° | 110.5° |
| C4 | C8 | C7 | 105.8° | 106.6° |
| C4 | C8 | H3 | 110.4° | 110.0° |
| C4 | C8 | H4 | 110.4° | 110.0° |
| C8 | C4 | H9 | 109.9° | 110.5° |
| C2 | C1 | O | 109.8° | 120.0° |
| C1 | C2 | H10 | 109.0° | 109.4° |
| C1 | C2 | H11 | 109.0° | 109.5° |
| C1 | O | C | 121.3° | 117.0° |
| C8 | C7 | H1 | 110.2° | 110.0° |
| C8 | C7 | H2 | 110.2° | 110.0° |
| C7 | C8 | H3 | 110.4° | 110.1° |
| C7 | C8 | H4 | 110.4° | 110.0° |
| O | C | H12 | 109.5° | 109.5° |
| O | C | H13 | 109.5° | 109.5° |
| O | C | H14 | 109.5° | 109.5° |
| H1 | C7 | H2 | 109.5° | 110.0° |
| H3 | C8 | H4 | 109.5° | 110.0° |
| H5 | C5 | H6 | 109.5° | 110.8° |
| H7 | C6 | H8 | 109.5° | 110.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.5° | 109.4° |
| H13 | C | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | N3 | N | 0.2° | 0.1° |
| N2 | N1 | C3 | N | 0.2° | 0.0° |
| N2 | N1 | C3 | C4 | 179.5° | 180.0° |
| N3 | N2 | N1 | C3 | 0.0° | 0.0° |
| N2 | N3 | N | C3 | 0.4° | 0.1° |
| N2 | N3 | N | C2 | 177.5° | 180.0° |
| N1 | C3 | N | N3 | 0.3° | 0.1° |
| N1 | C3 | N | C4 | 179.3° | 180.0° |
| N1 | C3 | N | C2 | 177.3° | 180.0° |
| N1 | C3 | C4 | C5 | 5.1° | 60.0° |
| N1 | C3 | C4 | C8 | 112.2° | 54.8° |
| N1 | C3 | C4 | H9 | 126.1° | 177.4° |
| N3 | N | C3 | C2 | 177.6° | 180.0° |
| N3 | N | C3 | C4 | 179.6° | 180.0° |
| N3 | N | C2 | C1 | 92.5° | 90.0° |
| N3 | N | C2 | H10 | 147.2° | 30.0° |
| N3 | N | C2 | H11 | 27.8° | 150.0° |
| N | C3 | C4 | C5 | 174.1° | 120.0° |
| N | C3 | C4 | C8 | 68.7° | 125.2° |
| C3 | N | C2 | C1 | 90.2° | 90.0° |
| N | C3 | C4 | H9 | 53.0° | 2.6° |
| C3 | N | C2 | H10 | 30.1° | 150.1° |
| C3 | N | C2 | H11 | 149.5° | 30.0° |
| C4 | C3 | N | C2 | 2.0° | 0.0° |
| C3 | C4 | C5 | C6 | 129.9° | 156.6° |
| C3 | C4 | C5 | C8 | 119.2° | 118.7° |
| C3 | C4 | C5 | H9 | 121.5° | 122.7° |
| C3 | C4 | C8 | H9 | 122.2° | 122.7° |
| C3 | C4 | C8 | C7 | 140.6° | 142.3° |
| C3 | C4 | C8 | H3 | 100.0° | 23.0° |
| C3 | C4 | C8 | H4 | 21.2° | 98.4° |
| C3 | C4 | C5 | H5 | 110.5° | 85.0° |
| C3 | C4 | C5 | H6 | 10.3° | 38.3° |
| N | C2 | C1 | O1 | 3.7° | 0.0° |
| N | C2 | C1 | H10 | 120.3° | 119.9° |
| N | C2 | C1 | H11 | 120.3° | 120.0° |
| N | C2 | C1 | O | 176.6° | 180.0° |
| N | C2 | H10 | H11 | 119.1° | 120.0° |
| O1 | C1 | C2 | O | 179.7° | 180.0° |
| O1 | C1 | O | C | 0.5° | 0.0° |
| O1 | C1 | C2 | H10 | 124.0° | 119.9° |
| O1 | C1 | C2 | H11 | 116.6° | 120.0° |
| C6 | C5 | C4 | H5 | 119.6° | 118.3° |
| C6 | C5 | C4 | H6 | 119.6° | 118.3° |
| C5 | C6 | C7 | H7 | 119.7° | 118.7° |
| C5 | C6 | C7 | H8 | 119.7° | 118.7° |
| C6 | C5 | C4 | C8 | 10.7° | 37.9° |
| C5 | C6 | C7 | C8 | 18.5° | 23.6° |
| C5 | C6 | C7 | H1 | 138.0° | 142.9° |
| C5 | C6 | C7 | H2 | 101.1° | 95.7° |
| C6 | C5 | H5 | H6 | 121.1° | 123.3° |
| C5 | C6 | H7 | H8 | 120.8° | 122.6° |
| C6 | C5 | C4 | H9 | 108.6° | 80.7° |
| C4 | C5 | C6 | C7 | 4.8° | 37.9° |
| C5 | C4 | C8 | H9 | 119.2° | 118.6° |
| C5 | C4 | C8 | C7 | 22.0° | 23.6° |
| C5 | C4 | C8 | H3 | 141.4° | 95.7° |
| C5 | C4 | C8 | H4 | 97.4° | 142.9° |
| C4 | C5 | H5 | H6 | 121.2° | 123.3° |
| C4 | C5 | C6 | H7 | 115.0° | 80.8° |
| C4 | C5 | C6 | H8 | 124.5° | 156.6° |
| C6 | C7 | C8 | C4 | 24.9° | 0.0° |
| C6 | C7 | C8 | H1 | 119.5° | 119.3° |
| C6 | C7 | C8 | H2 | 119.6° | 119.3° |
| C6 | C7 | H1 | H2 | 121.4° | 121.4° |
| C6 | C7 | C8 | H3 | 144.3° | 119.3° |
| C6 | C7 | C8 | H4 | 94.5° | 119.3° |
| C7 | C6 | C5 | H5 | 114.8° | 156.3° |
| C7 | C6 | C5 | H6 | 124.4° | 80.3° |
| C7 | C6 | H7 | H8 | 120.8° | 122.6° |
| C4 | C8 | C7 | H3 | 119.4° | 119.3° |
| C4 | C8 | C7 | H4 | 119.4° | 119.3° |
| C4 | C8 | C7 | H1 | 144.4° | 119.3° |
| C4 | C8 | C7 | H2 | 94.7° | 119.3° |
| C4 | C8 | H3 | H4 | 121.7° | 121.4° |
| C8 | C4 | C5 | H5 | 130.3° | 156.3° |
| C8 | C4 | C5 | H6 | 108.9° | 80.4° |
| C2 | C1 | O | C | 179.8° | 180.0° |
| C1 | C2 | H10 | H11 | 119.1° | 120.0° |
| O | C1 | C2 | H10 | 56.3° | 60.0° |
| O | C1 | C2 | H11 | 63.1° | 60.0° |
| C1 | O | C | H12 | 180.0° | 180.0° |
| C1 | O | C | H13 | 60.0° | 60.0° |
| C1 | O | C | H14 | 60.0° | 60.0° |
| C8 | C7 | H1 | H2 | 121.4° | 121.3° |
| C7 | C8 | H3 | H4 | 121.7° | 121.4° |
| C8 | C7 | C6 | H7 | 101.2° | 95.1° |
| C8 | C7 | C6 | H8 | 138.2° | 142.2° |
| C7 | C8 | C4 | H9 | 97.2° | 95.0° |
| O | C | H12 | H13 | 120.0° | 120.0° |
| O | C | H12 | H14 | 120.0° | 120.0° |
| O | C | H13 | H14 | 120.0° | 120.1° |
| H1 | C7 | C8 | H3 | 96.2° | 121.4° |
| H1 | C7 | C8 | H4 | 25.0° | 0.0° |
| H1 | C7 | C6 | H7 | 18.3° | 24.2° |
| H1 | C7 | C6 | H8 | 102.3° | 98.4° |
| H2 | C7 | C8 | H3 | 24.8° | 0.0° |
| H2 | C7 | C8 | H4 | 145.9° | 121.4° |
| H2 | C7 | C6 | H7 | 139.2° | 145.6° |
| H2 | C7 | C6 | H8 | 18.6° | 23.0° |
| H3 | C8 | C4 | H9 | 22.2° | 145.7° |
| H4 | C8 | C4 | H9 | 143.4° | 24.3° |
| H5 | C5 | C6 | H7 | 125.5° | 37.6° |
| H5 | C5 | C6 | H8 | 4.9° | 85.0° |
| H5 | C5 | C4 | H9 | 11.1° | 37.6° |
| H6 | C5 | C6 | H7 | 4.7° | 161.0° |
| H6 | C5 | C6 | H8 | 115.9° | 38.4° |
| H6 | C5 | C4 | H9 | 131.8° | 161.0° |
| H12 | C | H13 | H14 | 120.0° | 119.9° |
