0J2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C3 | doub | 1.21Å | 1.26Å | |
| C3 | O1 | sing | 1.34Å | 1.27Å | |
| C3 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | C4 | sing | 1.53Å | 1.49Å | |
| C4 | C2 | sing | 1.53Å | 1.49Å | |
| C4 | C8 | sing | 1.51Å | 1.49Å | |
| N1 | C8 | doub | 1.30Å | 1.31Å | |
| N1 | N2 | sing | 1.40Å | 1.37Å | |
| C8 | C9 | sing | 1.42Å | 1.47Å | |
| N2 | C7 | sing | 1.36Å | 1.43Å | |
| C9 | O4 | doub | 1.22Å | 1.37Å | |
| C9 | C6 | sing | 1.41Å | 1.48Å | |
| C7 | C6 | doub | 1.41Å | 1.36Å | |
| C7 | N5 | sing | 1.34Å | 1.37Å | |
| C6 | C5 | sing | 1.46Å | 1.43Å | |
| N5 | C10 | doub | 1.32Å | 1.40Å | |
| C5 | O3 | doub | 1.22Å | 1.37Å | |
| C5 | N4 | sing | 1.35Å | 1.40Å | |
| C10 | N4 | sing | 1.36Å | 1.45Å | |
| C10 | N3 | sing | 1.37Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C3 | O1 | 121.6° | 120.0° |
| O2 | C3 | C1 | 118.1° | 120.0° |
| O1 | C3 | C1 | 120.1° | 120.0° |
| C3 | O1 | H6 | 109.5° | 117.1° |
| C3 | C1 | C4 | 109.5° | 109.5° |
| C3 | C1 | H1 | 109.4° | 109.5° |
| C3 | C1 | H2 | 109.5° | 109.4° |
| C1 | C4 | C2 | 110.2° | 109.5° |
| C1 | C4 | C8 | 109.5° | 109.5° |
| C4 | C1 | H1 | 109.5° | 109.5° |
| C4 | C1 | H2 | 109.5° | 109.5° |
| C1 | C4 | H7 | 109.0° | 109.5° |
| C2 | C4 | C8 | 110.4° | 109.5° |
| C4 | C2 | H3 | 109.5° | 109.5° |
| C4 | C2 | H4 | 109.5° | 109.4° |
| C4 | C2 | H5 | 109.5° | 109.5° |
| C2 | C4 | H7 | 108.9° | 109.4° |
| C4 | C8 | N1 | 122.6° | 119.7° |
| C4 | C8 | C9 | 117.3° | 119.7° |
| C8 | C4 | H7 | 108.9° | 109.4° |
| C8 | N1 | N2 | 120.1° | 122.0° |
| N1 | C8 | C9 | 120.1° | 120.5° |
| N1 | N2 | C7 | 123.6° | 120.5° |
| N1 | N2 | H11 | 118.2° | 119.7° |
| C8 | C9 | O4 | 118.7° | 120.7° |
| C8 | C9 | C6 | 119.6° | 118.5° |
| N2 | C7 | C6 | 119.9° | 119.2° |
| N2 | C7 | N5 | 117.0° | 121.6° |
| C7 | N2 | H11 | 118.2° | 119.8° |
| O4 | C9 | C6 | 121.6° | 120.8° |
| C9 | C6 | C7 | 116.7° | 119.3° |
| C9 | C6 | C5 | 124.0° | 122.1° |
| C6 | C7 | N5 | 123.1° | 119.2° |
| C7 | C6 | C5 | 119.2° | 118.6° |
| C7 | N5 | C10 | 120.4° | 121.7° |
| C6 | C5 | O3 | 119.9° | 121.3° |
| C6 | C5 | N4 | 119.5° | 117.4° |
| N5 | C10 | N4 | 118.4° | 123.0° |
| N5 | C10 | N3 | 120.6° | 118.4° |
| O3 | C5 | N4 | 120.5° | 121.3° |
| C5 | N4 | C10 | 119.4° | 120.2° |
| C5 | N4 | H10 | 120.3° | 119.9° |
| N4 | C10 | N3 | 121.1° | 118.5° |
| C10 | N4 | H10 | 120.3° | 119.9° |
| C10 | N3 | H8 | 120.0° | 120.1° |
| C10 | N3 | H9 | 120.0° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.5° | 109.4° |
| H3 | C2 | H5 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H8 | N3 | H9 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | O1 | C1 | 174.7° | 179.9° |
| O2 | C3 | C1 | C4 | 149.5° | 0.0° |
| O2 | C3 | C1 | H1 | 90.5° | 120.0° |
| O2 | C3 | C1 | H2 | 29.4° | 120.0° |
| O2 | C3 | O1 | H6 | 0.0° | 0.1° |
| O1 | C3 | C1 | C4 | 35.7° | 180.0° |
| O1 | C3 | C1 | H1 | 84.3° | 59.9° |
| O1 | C3 | C1 | H2 | 155.7° | 60.0° |
| C3 | C1 | C4 | H1 | 120.0° | 120.0° |
| C3 | C1 | C4 | H2 | 120.0° | 120.0° |
| C3 | C1 | C4 | C2 | 168.6° | 65.0° |
| C3 | C1 | C4 | C8 | 69.8° | 174.9° |
| C3 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C3 | O1 | H6 | 174.7° | 180.0° |
| C3 | C1 | C4 | H7 | 49.2° | 55.0° |
| C1 | C4 | C2 | C8 | 121.1° | 120.1° |
| C1 | C4 | C2 | H7 | 119.4° | 120.0° |
| C1 | C4 | C8 | H7 | 119.0° | 120.0° |
| C1 | C4 | C8 | N1 | 43.1° | 5.1° |
| C1 | C4 | C8 | C9 | 137.6° | 175.1° |
| C4 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C4 | C2 | H3 | 180.0° | 59.9° |
| C1 | C4 | C2 | H4 | 60.0° | 60.0° |
| C1 | C4 | C2 | H5 | 60.0° | 180.0° |
| C2 | C4 | C8 | H7 | 119.5° | 119.9° |
| C2 | C4 | C8 | N1 | 78.3° | 115.0° |
| C2 | C4 | C8 | C9 | 100.9° | 64.9° |
| C2 | C4 | C1 | H1 | 48.6° | 55.1° |
| C2 | C4 | C1 | H2 | 71.4° | 175.0° |
| C4 | C2 | H3 | H4 | 120.0° | 119.9° |
| C4 | C2 | H3 | H5 | 120.0° | 120.1° |
| C4 | C2 | H4 | H5 | 120.0° | 120.0° |
| C4 | C8 | N1 | C9 | 179.3° | 179.9° |
| C4 | C8 | N1 | N2 | 180.0° | 180.0° |
| C4 | C8 | C9 | O4 | 3.6° | 0.1° |
| C4 | C8 | C9 | C6 | 179.0° | 179.9° |
| C8 | C4 | C1 | H1 | 170.2° | 65.0° |
| C8 | C4 | C1 | H2 | 50.2° | 55.0° |
| C8 | C4 | C2 | H3 | 58.9° | 180.0° |
| C8 | C4 | C2 | H4 | 178.9° | 60.0° |
| C8 | C4 | C2 | H5 | 61.0° | 59.9° |
| C8 | N1 | N2 | C7 | 0.9° | 0.1° |
| N1 | C8 | C9 | O4 | 177.1° | 180.0° |
| N1 | C8 | C9 | C6 | 0.3° | 0.1° |
| N1 | C8 | C4 | H7 | 162.1° | 125.1° |
| C8 | N1 | N2 | H11 | 179.0° | 180.0° |
| N2 | N1 | C8 | C9 | 0.7° | 0.1° |
| N1 | N2 | C7 | H11 | 180.0° | 179.9° |
| N1 | N2 | C7 | C6 | 0.1° | 0.0° |
| N1 | N2 | C7 | N5 | 178.9° | 179.9° |
| C8 | C9 | O4 | C6 | 177.3° | 179.9° |
| C8 | C9 | C6 | C7 | 1.1° | 0.0° |
| C8 | C9 | C6 | C5 | 179.4° | 179.9° |
| C9 | C8 | C4 | H7 | 18.6° | 55.1° |
| N2 | C7 | C6 | C9 | 0.9° | 0.0° |
| N2 | C7 | C6 | N5 | 178.9° | 180.0° |
| N2 | C7 | C6 | C5 | 179.6° | 180.0° |
| N2 | C7 | N5 | C10 | 179.3° | 180.0° |
| O4 | C9 | C6 | C7 | 176.2° | 180.0° |
| O4 | C9 | C6 | C5 | 3.3° | 0.0° |
| C9 | C6 | C7 | C5 | 179.5° | 180.0° |
| C9 | C6 | C7 | N5 | 179.8° | 180.0° |
| C9 | C6 | C5 | O3 | 3.1° | 0.0° |
| C9 | C6 | C5 | N4 | 179.8° | 179.9° |
| C6 | C7 | N5 | C10 | 0.4° | 0.0° |
| C7 | C6 | C5 | O3 | 177.4° | 179.9° |
| C7 | C6 | C5 | N4 | 0.3° | 0.1° |
| C6 | C7 | N2 | H11 | 179.9° | 179.9° |
| N5 | C7 | C6 | C5 | 0.7° | 0.1° |
| C7 | N5 | C10 | N4 | 0.2° | 0.0° |
| C7 | N5 | C10 | N3 | 179.9° | 180.0° |
| N5 | C7 | N2 | H11 | 1.1° | 0.0° |
| C6 | C5 | O3 | N4 | 177.0° | 180.0° |
| C6 | C5 | N4 | C10 | 0.3° | 0.1° |
| C6 | C5 | N4 | H10 | 179.7° | 180.0° |
| N5 | C10 | N4 | C5 | 0.5° | 0.0° |
| N5 | C10 | N4 | N3 | 179.6° | 180.0° |
| N5 | C10 | N3 | H8 | 0.0° | 0.0° |
| N5 | C10 | N3 | H9 | 180.0° | 180.0° |
| N5 | C10 | N4 | H10 | 179.5° | 179.9° |
| O3 | C5 | N4 | C10 | 176.8° | 180.0° |
| O3 | C5 | N4 | H10 | 3.2° | 0.1° |
| C5 | N4 | C10 | H10 | 180.0° | 179.9° |
| C5 | N4 | C10 | N3 | 179.8° | 180.0° |
| N4 | C10 | N3 | H8 | 179.6° | 180.0° |
| N4 | C10 | N3 | H9 | 0.3° | 0.0° |
| C10 | N3 | H8 | H9 | 179.9° | 180.0° |
| N3 | C10 | N4 | H10 | 0.2° | 0.1° |
| H1 | C1 | C4 | H7 | 70.8° | 175.0° |
| H2 | C1 | C4 | H7 | 169.2° | 65.0° |
| H3 | C2 | H4 | H5 | 120.0° | 120.0° |
| H3 | C2 | C4 | H7 | 60.6° | 60.1° |
| H4 | C2 | C4 | H7 | 59.4° | 180.0° |
| H5 | C2 | C4 | H7 | 179.4° | 60.0° |
