I51
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.51Å | 1.49Å | |
| O2 | C2 | doub | 1.22Å | 1.25Å | |
| O4 | C14 | sing | 1.43Å | 1.39Å | |
| C3 | C2 | sing | 1.41Å | 1.46Å | |
| C3 | C5 | doub | 1.37Å | 1.36Å | |
| C2 | N2 | sing | 1.35Å | 1.40Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C13 | O3 | sing | 1.43Å | 1.38Å | |
| C12 | C14 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | doub | 1.33Å | 1.33Å | |
| C11 | C5 | sing | 1.47Å | 1.48Å | |
| C5 | N1 | sing | 1.38Å | 1.40Å | |
| N2 | C1 | sing | 1.34Å | 1.38Å | |
| N1 | C1 | sing | 1.35Å | 1.41Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| O4 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 114.4° | 120.5° |
| C4 | C3 | C5 | 124.2° | 120.5° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.5° | 109.5° |
| O2 | C2 | C3 | 126.5° | 120.2° |
| O2 | C2 | N2 | 115.4° | 120.2° |
| O4 | C14 | C12 | 109.7° | 109.5° |
| O4 | C14 | H9 | 109.4° | 109.5° |
| O4 | C14 | H10 | 109.4° | 109.5° |
| C14 | O4 | H12 | 109.5° | 114.0° |
| C2 | C3 | C5 | 121.4° | 119.0° |
| C3 | C2 | N2 | 118.1° | 119.5° |
| C3 | C5 | C11 | 121.6° | 120.3° |
| C3 | C5 | N1 | 118.0° | 119.4° |
| C2 | N2 | C1 | 121.0° | 120.7° |
| C2 | N2 | H2 | 119.5° | 119.7° |
| C12 | C13 | O3 | 111.1° | 109.5° |
| C13 | C12 | C14 | 113.0° | 120.0° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C12 | C13 | H7 | 109.0° | 109.5° |
| C12 | C13 | H8 | 109.1° | 109.5° |
| O3 | C13 | H7 | 109.1° | 109.4° |
| O3 | C13 | H8 | 109.1° | 109.4° |
| C13 | O3 | H11 | 109.5° | 114.0° |
| C14 | C12 | C11 | 124.6° | 120.0° |
| C12 | C14 | H9 | 109.4° | 109.5° |
| C12 | C14 | H10 | 109.4° | 109.5° |
| C12 | C11 | C5 | 130.9° | 120.0° |
| C12 | C11 | H6 | 114.5° | 120.0° |
| C11 | C5 | N1 | 120.3° | 120.3° |
| C5 | C11 | H6 | 114.6° | 120.0° |
| C5 | N1 | C1 | 122.7° | 120.3° |
| C5 | N1 | H1 | 118.6° | 119.9° |
| N2 | C1 | N1 | 118.8° | 121.1° |
| N2 | C1 | O1 | 121.7° | 119.5° |
| C1 | N2 | H2 | 119.5° | 119.7° |
| N1 | C1 | O1 | 119.5° | 119.5° |
| C1 | N1 | H1 | 118.7° | 119.8° |
| H3 | C4 | H4 | 109.5° | 109.4° |
| H3 | C4 | H5 | 109.4° | 109.4° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | O2 | 0.7° | 0.0° |
| C4 | C3 | C2 | C5 | 179.1° | 179.7° |
| C4 | C3 | C2 | N2 | 178.6° | 179.4° |
| C4 | C3 | C5 | C11 | 0.3° | 0.2° |
| C4 | C3 | C5 | N1 | 178.0° | 179.7° |
| C3 | C4 | H3 | H4 | 120.0° | 120.0° |
| C3 | C4 | H3 | H5 | 120.0° | 120.0° |
| C3 | C4 | H4 | H5 | 120.0° | 120.1° |
| O2 | C2 | C3 | N2 | 179.3° | 179.4° |
| O2 | C2 | C3 | C5 | 179.8° | 179.7° |
| O2 | C2 | N2 | C1 | 179.6° | 180.0° |
| O2 | C2 | N2 | H2 | 0.5° | 0.1° |
| O4 | C14 | C12 | C13 | 152.4° | 41.4° |
| O4 | C14 | C12 | H9 | 120.0° | 120.0° |
| O4 | C14 | C12 | H10 | 120.1° | 120.0° |
| O4 | C14 | C12 | C11 | 46.1° | 138.6° |
| O4 | C14 | H9 | H10 | 119.9° | 120.0° |
| C2 | C3 | C5 | C11 | 179.3° | 179.5° |
| C2 | C3 | C5 | N1 | 0.9° | 0.6° |
| C3 | C2 | N2 | C1 | 0.2° | 0.7° |
| C3 | C2 | N2 | H2 | 179.8° | 179.4° |
| C2 | C3 | C4 | H3 | 180.0° | 0.1° |
| C2 | C3 | C4 | H4 | 60.0° | 120.0° |
| C2 | C3 | C4 | H5 | 60.0° | 119.9° |
| C5 | C3 | C2 | N2 | 0.5° | 0.9° |
| C3 | C5 | C11 | C12 | 123.6° | 172.6° |
| C3 | C5 | C11 | N1 | 178.3° | 179.9° |
| C3 | C5 | N1 | C1 | 1.1° | 0.0° |
| C3 | C5 | N1 | H1 | 178.9° | 179.7° |
| C5 | C3 | C4 | H3 | 1.0° | 179.7° |
| C5 | C3 | C4 | H4 | 119.1° | 60.3° |
| C5 | C3 | C4 | H5 | 120.9° | 59.8° |
| C3 | C5 | C11 | H6 | 56.4° | 7.4° |
| C2 | N2 | C1 | H2 | 180.0° | 179.9° |
| C2 | N2 | C1 | N1 | 0.3° | 0.1° |
| C2 | N2 | C1 | O1 | 179.0° | 180.0° |
| C12 | C13 | O3 | H7 | 120.2° | 120.0° |
| C12 | C13 | O3 | H8 | 120.3° | 120.0° |
| C13 | C12 | C14 | C11 | 161.5° | 180.0° |
| C13 | C12 | C11 | C5 | 7.6° | 155.2° |
| C13 | C12 | C11 | H6 | 172.4° | 24.8° |
| C12 | C13 | H7 | H8 | 119.3° | 120.1° |
| C13 | C12 | C14 | H9 | 87.6° | 161.5° |
| C13 | C12 | C14 | H10 | 32.3° | 78.6° |
| C12 | C13 | O3 | H11 | 180.0° | 180.0° |
| O3 | C13 | C12 | C14 | 101.4° | 180.0° |
| O3 | C13 | C12 | C11 | 61.1° | 0.0° |
| O3 | C13 | H7 | H8 | 119.2° | 120.0° |
| C14 | C12 | C11 | C5 | 167.9° | 24.8° |
| C14 | C12 | C11 | H6 | 12.1° | 155.2° |
| C14 | C12 | C13 | H7 | 18.8° | 60.0° |
| C14 | C12 | C13 | H8 | 138.3° | 60.1° |
| C12 | C14 | H9 | H10 | 119.9° | 120.0° |
| C12 | C14 | O4 | H12 | 180.0° | 175.5° |
| C12 | C11 | C5 | H6 | 180.0° | 180.0° |
| C12 | C11 | C5 | N1 | 58.1° | 7.3° |
| C11 | C12 | C13 | H7 | 178.7° | 120.0° |
| C11 | C12 | C13 | H8 | 59.2° | 120.0° |
| C11 | C12 | C14 | H9 | 73.9° | 18.5° |
| C11 | C12 | C14 | H10 | 166.2° | 101.4° |
| C11 | C5 | N1 | C1 | 179.4° | 180.0° |
| C11 | C5 | N1 | H1 | 0.6° | 0.2° |
| C5 | N1 | C1 | N2 | 0.8° | 0.2° |
| C5 | N1 | C1 | H1 | 180.0° | 179.7° |
| C5 | N1 | C1 | O1 | 179.5° | 179.7° |
| N1 | C5 | C11 | H6 | 121.9° | 172.7° |
| N2 | C1 | N1 | O1 | 178.7° | 179.9° |
| N2 | C1 | N1 | H1 | 179.2° | 180.0° |
| N1 | C1 | N2 | H2 | 179.7° | 180.0° |
| O1 | C1 | N1 | H1 | 0.5° | 0.0° |
| O1 | C1 | N2 | H2 | 1.0° | 0.0° |
| H3 | C4 | H4 | H5 | 120.0° | 119.9° |
| H7 | C13 | O3 | H11 | 59.8° | 60.0° |
| H8 | C13 | O3 | H11 | 59.7° | 60.0° |
| H9 | C14 | O4 | H12 | 60.0° | 55.4° |
| H10 | C14 | O4 | H12 | 59.9° | 64.5° |
