I43
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C14 | sing | 1.43Å | 1.40Å | |
| C14 | C12 | sing | 1.51Å | 1.49Å | |
| O2 | C2 | sing | 1.35Å | 1.37Å | |
| O2 | C02 | sing | 1.43Å | 1.42Å | |
| N2 | C2 | doub | 1.33Å | 1.34Å | |
| N2 | C1 | sing | 1.33Å | 1.40Å | |
| C2 | C3 | sing | 1.40Å | 1.47Å | |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.46Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C5 | doub | 1.38Å | 1.39Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | doub | 1.33Å | 1.35Å | |
| N1 | C5 | sing | 1.37Å | 1.40Å | |
| N1 | C01 | sing | 1.46Å | 1.49Å | |
| C5 | C11 | sing | 1.47Å | 1.50Å | |
| C13 | O3 | sing | 1.43Å | 1.41Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C14 | C12 | 112.1° | 109.5° |
| O4 | C14 | H15 | 108.8° | 109.5° |
| O4 | C14 | H16 | 108.8° | 109.5° |
| C14 | O4 | H18 | 109.5° | 114.0° |
| C14 | C12 | C13 | 112.5° | 120.0° |
| C14 | C12 | C11 | 122.9° | 120.0° |
| C12 | C14 | H15 | 108.8° | 109.5° |
| C12 | C14 | H16 | 108.8° | 109.4° |
| C2 | O2 | C02 | 120.4° | 117.0° |
| O2 | C2 | N2 | 115.3° | 120.1° |
| O2 | C2 | C3 | 119.7° | 120.1° |
| O2 | C02 | H4 | 109.5° | 109.5° |
| O2 | C02 | H5 | 109.5° | 109.5° |
| O2 | C02 | H6 | 109.5° | 109.4° |
| C2 | N2 | C1 | 117.7° | 121.2° |
| N2 | C2 | C3 | 125.0° | 119.8° |
| N2 | C1 | O1 | 122.1° | 119.3° |
| N2 | C1 | N1 | 119.6° | 121.4° |
| C2 | C3 | C4 | 121.0° | 120.6° |
| C2 | C3 | C5 | 117.3° | 118.7° |
| O1 | C1 | N1 | 118.3° | 119.3° |
| C1 | N1 | C5 | 121.3° | 120.0° |
| C1 | N1 | C01 | 113.6° | 120.0° |
| C4 | C3 | C5 | 121.8° | 120.7° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | C4 | H9 | 109.5° | 109.4° |
| C3 | C5 | N1 | 119.1° | 118.8° |
| C3 | C5 | C11 | 121.0° | 120.5° |
| C13 | C12 | C11 | 123.9° | 120.0° |
| C12 | C13 | O3 | 106.6° | 109.5° |
| C12 | C13 | H13 | 110.2° | 109.5° |
| C12 | C13 | H14 | 110.2° | 109.5° |
| C12 | C11 | C5 | 127.9° | 120.0° |
| C12 | C11 | H10 | 116.1° | 120.0° |
| C5 | N1 | C01 | 125.1° | 119.9° |
| N1 | C5 | C11 | 119.9° | 120.6° |
| N1 | C01 | H1 | 109.5° | 109.5° |
| N1 | C01 | H2 | 109.5° | 109.5° |
| N1 | C01 | H3 | 109.4° | 109.4° |
| C5 | C11 | H10 | 116.0° | 120.0° |
| O3 | C13 | H13 | 110.2° | 109.4° |
| O3 | C13 | H14 | 110.2° | 109.5° |
| C13 | O3 | H17 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H4 | C02 | H5 | 109.4° | 109.5° |
| H4 | C02 | H6 | 109.5° | 109.5° |
| H5 | C02 | H6 | 109.5° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H9 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C14 | C12 | H15 | 120.4° | 120.1° |
| O4 | C14 | C12 | H16 | 120.4° | 120.0° |
| O4 | C14 | C12 | C13 | 125.7° | 180.0° |
| O4 | C14 | C12 | C11 | 45.7° | 0.0° |
| O4 | C14 | H15 | H16 | 118.8° | 120.0° |
| C14 | C12 | C13 | C11 | 171.3° | 180.0° |
| C14 | C12 | C11 | C5 | 25.7° | 171.6° |
| C14 | C12 | C13 | O3 | 119.3° | 92.1° |
| C14 | C12 | C11 | H10 | 154.3° | 8.5° |
| C14 | C12 | C13 | H13 | 0.2° | 27.9° |
| C14 | C12 | C13 | H14 | 121.2° | 147.8° |
| C12 | C14 | H15 | H16 | 118.8° | 119.9° |
| C12 | C14 | O4 | H18 | 180.0° | 180.0° |
| O2 | C2 | N2 | C3 | 177.9° | 179.7° |
| O2 | C2 | N2 | C1 | 178.2° | 180.0° |
| O2 | C2 | C3 | C4 | 2.5° | 0.1° |
| O2 | C2 | C3 | C5 | 178.1° | 179.8° |
| C2 | O2 | C02 | H4 | 180.0° | 60.0° |
| C2 | O2 | C02 | H5 | 60.0° | 60.0° |
| C2 | O2 | C02 | H6 | 60.0° | 180.0° |
| C02 | O2 | C2 | N2 | 104.6° | 0.0° |
| C02 | O2 | C2 | C3 | 77.4° | 179.7° |
| O2 | C02 | H4 | H5 | 120.0° | 120.0° |
| O2 | C02 | H4 | H6 | 120.0° | 120.0° |
| O2 | C02 | H5 | H6 | 120.0° | 119.9° |
| C2 | N2 | C1 | O1 | 179.5° | 180.0° |
| C2 | N2 | C1 | N1 | 0.2° | 0.0° |
| N2 | C2 | C3 | C4 | 179.7° | 179.7° |
| N2 | C2 | C3 | C5 | 0.3° | 0.6° |
| C1 | N2 | C2 | C3 | 0.3° | 0.3° |
| N2 | C1 | O1 | N1 | 179.7° | 180.0° |
| N2 | C1 | N1 | C5 | 0.1° | 0.0° |
| N2 | C1 | N1 | C01 | 179.7° | 179.7° |
| C2 | C3 | C4 | C5 | 179.4° | 179.7° |
| C2 | C3 | C5 | N1 | 0.1° | 0.6° |
| C2 | C3 | C5 | C11 | 179.0° | 179.4° |
| C2 | C3 | C4 | H7 | 180.0° | 0.0° |
| C2 | C3 | C4 | H8 | 60.0° | 120.0° |
| C2 | C3 | C4 | H9 | 60.0° | 120.0° |
| O1 | C1 | N1 | C5 | 179.7° | 180.0° |
| O1 | C1 | N1 | C01 | 0.6° | 0.3° |
| C1 | N1 | C5 | C3 | 0.0° | 0.3° |
| C1 | N1 | C5 | C01 | 179.7° | 179.7° |
| C1 | N1 | C5 | C11 | 179.1° | 179.7° |
| C1 | N1 | C01 | H1 | 180.0° | 156.2° |
| C1 | N1 | C01 | H2 | 60.0° | 83.8° |
| C1 | N1 | C01 | H3 | 60.0° | 36.2° |
| C4 | C3 | C5 | N1 | 179.5° | 179.8° |
| C4 | C3 | C5 | C11 | 0.4° | 0.3° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H9 | 120.0° | 120.0° |
| C3 | C4 | H8 | H9 | 120.0° | 119.9° |
| C3 | C5 | C11 | C12 | 65.9° | 106.3° |
| C3 | C5 | N1 | C11 | 179.1° | 179.9° |
| C3 | C5 | N1 | C01 | 179.7° | 180.0° |
| C5 | C3 | C4 | H7 | 0.6° | 179.7° |
| C5 | C3 | C4 | H8 | 120.6° | 59.7° |
| C5 | C3 | C4 | H9 | 119.4° | 60.3° |
| C3 | C5 | C11 | H10 | 114.1° | 73.8° |
| C13 | C12 | C11 | C5 | 144.8° | 8.4° |
| C12 | C13 | O3 | H13 | 119.6° | 120.0° |
| C12 | C13 | O3 | H14 | 119.6° | 120.1° |
| C13 | C12 | C11 | H10 | 35.2° | 171.6° |
| C12 | C13 | H13 | H14 | 121.4° | 120.0° |
| C13 | C12 | C14 | H15 | 113.9° | 60.0° |
| C13 | C12 | C14 | H16 | 5.3° | 60.0° |
| C12 | C13 | O3 | H17 | 180.0° | 175.4° |
| C12 | C11 | C5 | N1 | 115.0° | 73.8° |
| C12 | C11 | C5 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | O3 | 69.3° | 87.9° |
| C11 | C12 | C13 | H13 | 171.1° | 152.2° |
| C11 | C12 | C13 | H14 | 50.2° | 32.2° |
| C11 | C12 | C14 | H15 | 74.6° | 120.0° |
| C11 | C12 | C14 | H16 | 166.2° | 120.0° |
| C5 | N1 | C01 | H1 | 0.3° | 24.1° |
| C5 | N1 | C01 | H2 | 120.3° | 95.9° |
| C5 | N1 | C01 | H3 | 119.7° | 144.1° |
| N1 | C5 | C11 | H10 | 65.0° | 106.1° |
| C01 | N1 | C5 | C11 | 1.2° | 0.1° |
| N1 | C01 | H1 | H2 | 120.0° | 120.0° |
| N1 | C01 | H1 | H3 | 120.0° | 120.0° |
| N1 | C01 | H2 | H3 | 120.0° | 120.0° |
| O3 | C13 | H13 | H14 | 121.3° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C02 | H5 | H6 | 120.0° | 120.0° |
| H7 | C4 | H8 | H9 | 120.0° | 120.0° |
| H13 | C13 | O3 | H17 | 60.4° | 64.6° |
| H14 | C13 | O3 | H17 | 60.4° | 55.3° |
| H15 | C14 | O4 | H18 | 59.6° | 60.0° |
| H16 | C14 | O4 | H18 | 59.6° | 60.0° |
