OZD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.41Å | 1.53Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| O3 | C8 | doub | 1.22Å | 1.23Å | |
| C2 | N | doub | 1.31Å | 1.28Å | |
| C8 | N3 | sing | 1.35Å | 1.38Å | |
| C8 | C3 | sing | 1.47Å | 1.45Å | |
| N | C3 | sing | 1.34Å | 1.40Å | |
| N3 | C7 | sing | 1.34Å | 1.37Å | |
| C3 | C4 | doub | 1.41Å | 1.42Å | |
| C7 | O2 | doub | 1.22Å | 1.23Å | |
| C7 | N2 | sing | 1.34Å | 1.37Å | |
| C4 | N2 | sing | 1.37Å | 1.36Å | |
| C4 | N1 | sing | 1.36Å | 1.35Å | |
| N1 | C5 | sing | 1.46Å | 1.45Å | |
| O1 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å | |
| C1 | O4 | doub | 1.21Å | 1.21Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 115.4° | 120.0° |
| C1 | C2 | N | 121.7° | 119.9° |
| C1 | C2 | H8 | 119.2° | 120.1° |
| C2 | C1 | O4 | 132.9° | 120.0° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C | C1 | O4 | 110.7° | 120.0° |
| O3 | C8 | N3 | 120.1° | 120.7° |
| O3 | C8 | C3 | 126.2° | 120.7° |
| C2 | N | C3 | 120.9° | 120.0° |
| N | C2 | H8 | 119.2° | 120.0° |
| N3 | C8 | C3 | 113.7° | 118.6° |
| C8 | N3 | C7 | 127.2° | 120.9° |
| C8 | N3 | H13 | 116.4° | 119.6° |
| C8 | C3 | N | 126.1° | 121.1° |
| C8 | C3 | C4 | 120.3° | 117.8° |
| N | C3 | C4 | 113.6° | 121.1° |
| N3 | C7 | O2 | 121.8° | 118.7° |
| N3 | C7 | N2 | 116.3° | 122.4° |
| C7 | N3 | H13 | 116.4° | 119.5° |
| C3 | C4 | N2 | 119.3° | 118.9° |
| C3 | C4 | N1 | 122.3° | 120.5° |
| O2 | C7 | N2 | 121.9° | 118.8° |
| C7 | N2 | C4 | 123.2° | 121.4° |
| C7 | N2 | H5 | 118.4° | 119.3° |
| N2 | C4 | N1 | 118.4° | 120.6° |
| C4 | N2 | H5 | 118.4° | 119.3° |
| C4 | N1 | C5 | 121.5° | 120.0° |
| C4 | N1 | H12 | 106.4° | 119.9° |
| N1 | C5 | C6 | 111.0° | 109.5° |
| N1 | C5 | H1 | 109.1° | 109.6° |
| N1 | C5 | H2 | 109.1° | 109.5° |
| C5 | N1 | H12 | 106.4° | 120.1° |
| O1 | C6 | C5 | 110.6° | 109.5° |
| O1 | C6 | H3 | 109.2° | 109.5° |
| O1 | C6 | H4 | 109.2° | 109.5° |
| C6 | O1 | H14 | 109.5° | 114.0° |
| C6 | C5 | H1 | 109.1° | 109.4° |
| C6 | C5 | H2 | 109.1° | 109.4° |
| C5 | C6 | H3 | 109.2° | 109.4° |
| C5 | C6 | H4 | 109.2° | 109.4° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.5° | 109.4° |
| H10 | C | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | O4 | 170.3° | 180.0° |
| C1 | C2 | N | H8 | 180.0° | 179.9° |
| C1 | C2 | N | C3 | 179.1° | 175.2° |
| C2 | C1 | C | H9 | 170.2° | 60.0° |
| C2 | C1 | C | H10 | 50.2° | 180.0° |
| C2 | C1 | C | H11 | 69.7° | 60.0° |
| C | C1 | C2 | N | 12.2° | 180.0° |
| C | C1 | C2 | H8 | 167.8° | 0.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| O3 | C8 | N3 | C3 | 179.1° | 180.0° |
| O3 | C8 | C3 | N | 0.6° | 0.0° |
| O3 | C8 | N3 | C7 | 179.0° | 179.7° |
| O3 | C8 | C3 | C4 | 179.5° | 179.9° |
| O3 | C8 | N3 | H13 | 1.0° | 0.1° |
| C2 | N | C3 | C8 | 2.8° | 48.0° |
| C2 | N | C3 | C4 | 177.1° | 132.0° |
| N | C2 | C1 | O4 | 179.7° | 0.0° |
| N3 | C8 | C3 | N | 179.5° | 180.0° |
| C8 | N3 | C7 | H13 | 180.0° | 179.7° |
| N3 | C8 | C3 | C4 | 0.6° | 0.0° |
| C8 | N3 | C7 | O2 | 179.2° | 180.0° |
| C8 | N3 | C7 | N2 | 0.6° | 0.6° |
| C8 | C3 | N | C4 | 179.9° | 180.0° |
| C3 | C8 | N3 | C7 | 0.0° | 0.3° |
| C8 | C3 | C4 | N2 | 0.5° | 0.0° |
| C8 | C3 | C4 | N1 | 179.1° | 179.7° |
| C3 | C8 | N3 | H13 | 179.9° | 180.0° |
| N | C3 | C4 | N2 | 179.5° | 180.0° |
| N | C3 | C4 | N1 | 1.0° | 0.2° |
| C3 | N | C2 | H8 | 0.9° | 4.8° |
| N3 | C7 | O2 | N2 | 179.8° | 179.4° |
| N3 | C7 | N2 | C4 | 0.7° | 0.6° |
| N3 | C7 | N2 | H5 | 179.3° | 179.5° |
| C3 | C4 | N2 | C7 | 0.1° | 0.3° |
| C3 | C4 | N2 | N1 | 178.7° | 179.8° |
| C3 | C4 | N1 | C5 | 159.1° | 179.8° |
| C3 | C4 | N1 | H12 | 79.2° | 0.3° |
| C3 | C4 | N2 | H5 | 179.9° | 179.8° |
| O2 | C7 | N2 | C4 | 179.2° | 180.0° |
| O2 | C7 | N3 | H13 | 0.8° | 0.3° |
| O2 | C7 | N2 | H5 | 0.8° | 0.1° |
| C7 | N2 | C4 | H5 | 180.0° | 179.9° |
| C7 | N2 | C4 | N1 | 178.5° | 179.9° |
| N2 | C7 | N3 | H13 | 179.3° | 179.7° |
| N2 | C4 | N1 | C5 | 19.5° | 0.0° |
| N2 | C4 | N1 | H12 | 102.2° | 180.0° |
| C4 | N1 | C5 | H12 | 121.7° | 179.9° |
| C4 | N1 | C5 | C6 | 115.8° | 180.0° |
| C4 | N1 | C5 | H1 | 124.0° | 60.0° |
| C4 | N1 | C5 | H2 | 4.4° | 60.1° |
| N1 | C4 | N2 | H5 | 1.5° | 0.0° |
| N1 | C5 | C6 | O1 | 67.4° | 65.0° |
| N1 | C5 | C6 | H1 | 120.2° | 120.1° |
| N1 | C5 | C6 | H2 | 120.3° | 120.0° |
| N1 | C5 | H1 | H2 | 119.3° | 120.1° |
| N1 | C5 | C6 | H3 | 52.8° | 175.1° |
| N1 | C5 | C6 | H4 | 172.4° | 55.0° |
| O1 | C6 | C5 | H3 | 120.2° | 120.0° |
| O1 | C6 | C5 | H4 | 120.2° | 120.0° |
| O1 | C6 | C5 | H1 | 52.8° | 175.0° |
| O1 | C6 | C5 | H2 | 172.4° | 55.0° |
| O1 | C6 | H3 | H4 | 119.5° | 120.1° |
| C6 | C5 | H1 | H2 | 119.3° | 119.9° |
| C5 | C6 | H3 | H4 | 119.5° | 120.0° |
| C6 | C5 | N1 | H12 | 5.9° | 0.1° |
| C5 | C6 | O1 | H14 | 180.0° | 180.0° |
| H1 | C5 | C6 | H3 | 173.0° | 55.0° |
| H1 | C5 | C6 | H4 | 67.3° | 65.0° |
| H1 | C5 | N1 | H12 | 114.3° | 119.9° |
| H2 | C5 | C6 | H3 | 67.5° | 65.0° |
| H2 | C5 | C6 | H4 | 52.2° | 175.0° |
| H2 | C5 | N1 | H12 | 126.1° | 120.0° |
| H3 | C6 | O1 | H14 | 59.8° | 60.0° |
| H4 | C6 | O1 | H14 | 59.8° | 60.0° |
| H8 | C2 | C1 | O4 | 0.3° | 180.0° |
| H9 | C | H10 | H11 | 120.0° | 119.9° |
| H9 | C | C1 | O4 | 0.0° | 120.0° |
| H10 | C | C1 | O4 | 120.0° | 0.0° |
| H11 | C | C1 | O4 | 120.0° | 120.1° |
