OYD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.46Å | |
| C1 | C | sing | 1.53Å | 1.50Å | |
| C2 | N | doub | 1.29Å | 1.29Å | |
| O3 | C11 | doub | 1.22Å | 1.22Å | |
| C11 | C3 | sing | 1.42Å | 1.43Å | |
| C11 | N3 | sing | 1.35Å | 1.38Å | |
| N | C3 | sing | 1.37Å | 1.39Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | |
| N3 | C10 | sing | 1.34Å | 1.37Å | |
| C4 | N1 | sing | 1.37Å | 1.37Å | |
| C4 | N2 | sing | 1.37Å | 1.36Å | |
| C10 | N2 | sing | 1.34Å | 1.37Å | |
| C10 | O2 | doub | 1.22Å | 1.22Å | |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| O1 | C9 | sing | 1.43Å | 1.42Å | |
| 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 | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 115.3° | 109.4° |
| C1 | C2 | N | 115.8° | 120.0° |
| C1 | C2 | H9 | 122.1° | 120.0° |
| C2 | C1 | H13 | 108.0° | 109.5° |
| C2 | C1 | H14 | 108.0° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.4° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| C | C1 | H13 | 108.0° | 109.4° |
| C | C1 | H14 | 108.0° | 109.5° |
| C2 | N | C3 | 119.5° | 120.0° |
| N | C2 | H9 | 122.1° | 120.0° |
| O3 | C11 | C3 | 126.6° | 120.3° |
| O3 | C11 | N3 | 119.9° | 120.3° |
| C3 | C11 | N3 | 113.6° | 119.4° |
| C11 | C3 | N | 125.1° | 120.7° |
| C11 | C3 | C4 | 122.1° | 118.6° |
| C11 | N3 | C10 | 126.6° | 120.9° |
| C11 | N3 | H8 | 116.7° | 119.6° |
| N | C3 | C4 | 112.6° | 120.7° |
| C3 | C4 | N1 | 121.5° | 120.4° |
| C3 | C4 | N2 | 118.0° | 119.1° |
| N3 | C10 | N2 | 116.4° | 121.5° |
| N3 | C10 | O2 | 121.5° | 119.3° |
| C10 | N3 | H8 | 116.7° | 119.6° |
| N1 | C4 | N2 | 120.5° | 120.5° |
| C4 | N1 | C5 | 115.8° | 120.0° |
| C4 | N1 | H7 | 107.9° | 120.1° |
| C4 | N2 | C10 | 123.2° | 120.5° |
| C4 | N2 | H15 | 118.4° | 119.7° |
| N2 | C10 | O2 | 122.1° | 119.2° |
| C10 | N2 | H15 | 118.4° | 119.8° |
| N1 | C5 | C6 | 115.4° | 109.5° |
| N1 | C5 | H1 | 107.9° | 109.5° |
| N1 | C5 | H2 | 108.0° | 109.5° |
| C5 | N1 | H7 | 107.9° | 120.0° |
| C5 | C6 | C7 | 106.3° | 109.5° |
| C6 | C5 | H1 | 108.0° | 109.5° |
| C6 | C5 | H2 | 107.9° | 109.4° |
| C5 | C6 | H3 | 110.3° | 109.5° |
| C5 | C6 | H4 | 110.3° | 109.5° |
| C6 | C7 | C8 | 114.2° | 109.4° |
| C7 | C6 | H3 | 110.3° | 109.5° |
| C7 | C6 | H4 | 110.3° | 109.4° |
| C6 | C7 | H16 | 108.3° | 109.5° |
| C6 | C7 | H17 | 108.3° | 109.4° |
| C7 | C8 | C9 | 111.9° | 109.5° |
| C7 | C8 | H5 | 108.9° | 109.5° |
| C7 | C8 | H6 | 108.9° | 109.4° |
| C8 | C7 | H16 | 108.3° | 109.5° |
| C8 | C7 | H17 | 108.3° | 109.5° |
| C8 | C9 | O1 | 106.2° | 109.5° |
| C9 | C8 | H5 | 108.8° | 109.5° |
| C9 | C8 | H6 | 108.8° | 109.5° |
| C8 | C9 | H18 | 110.3° | 109.5° |
| C8 | C9 | H19 | 110.3° | 109.5° |
| O1 | C9 | H18 | 110.3° | 109.5° |
| O1 | C9 | H19 | 110.3° | 109.4° |
| C9 | O1 | H20 | 109.5° | 114.0° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H16 | C7 | H17 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | H13 | 120.8° | 120.0° |
| C2 | C1 | C | H14 | 120.8° | 120.0° |
| C1 | C2 | N | H9 | 180.0° | 179.9° |
| C1 | C2 | N | C3 | 179.1° | 175.2° |
| C2 | C1 | C | H10 | 180.0° | 180.0° |
| C2 | C1 | C | H11 | 60.0° | 60.0° |
| C2 | C1 | C | H12 | 60.0° | 60.0° |
| C2 | C1 | H13 | H14 | 117.4° | 120.1° |
| C | C1 | C2 | N | 23.4° | 125.0° |
| C | C1 | C2 | H9 | 156.6° | 55.0° |
| C1 | C | H10 | H11 | 120.0° | 119.9° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C | C1 | H13 | H14 | 117.4° | 120.0° |
| C2 | N | C3 | C11 | 0.7° | 48.4° |
| C2 | N | C3 | C4 | 176.7° | 131.6° |
| N | C2 | C1 | H13 | 97.4° | 115.0° |
| N | C2 | C1 | H14 | 144.2° | 5.1° |
| O3 | C11 | C3 | N3 | 179.6° | 179.9° |
| O3 | C11 | C3 | N | 2.1° | 0.0° |
| O3 | C11 | C3 | C4 | 177.7° | 179.9° |
| O3 | C11 | N3 | C10 | 179.1° | 179.7° |
| O3 | C11 | N3 | H8 | 0.8° | 0.1° |
| C11 | C3 | N | C4 | 176.0° | 180.0° |
| C3 | C11 | N3 | C10 | 1.2° | 0.4° |
| C11 | C3 | C4 | N1 | 176.0° | 180.0° |
| C11 | C3 | C4 | N2 | 2.9° | 0.3° |
| C3 | C11 | N3 | H8 | 178.8° | 180.0° |
| N3 | C11 | C3 | N | 177.6° | 180.0° |
| N3 | C11 | C3 | C4 | 1.9° | 0.0° |
| C11 | N3 | C10 | H8 | 180.0° | 179.6° |
| C11 | N3 | C10 | N2 | 3.1° | 0.4° |
| C11 | N3 | C10 | O2 | 175.3° | 180.0° |
| N | C3 | C4 | N1 | 0.2° | 0.0° |
| N | C3 | C4 | N2 | 179.1° | 179.7° |
| C3 | N | C2 | H9 | 0.9° | 4.7° |
| C3 | C4 | N1 | N2 | 178.9° | 179.7° |
| C3 | C4 | N2 | C10 | 0.9° | 0.3° |
| C3 | C4 | N1 | C5 | 173.0° | 179.7° |
| C3 | C4 | N1 | H7 | 66.1° | 0.3° |
| C3 | C4 | N2 | H15 | 179.1° | 179.7° |
| N3 | C10 | N2 | C4 | 1.9° | 0.0° |
| N3 | C10 | N2 | O2 | 178.4° | 179.7° |
| N3 | C10 | N2 | H15 | 178.0° | 180.0° |
| N1 | C4 | N2 | C10 | 178.0° | 180.0° |
| C4 | N1 | C5 | H7 | 120.9° | 180.0° |
| C4 | N1 | C5 | C6 | 105.2° | 180.0° |
| C4 | N1 | C5 | H1 | 133.9° | 60.0° |
| C4 | N1 | C5 | H2 | 15.6° | 60.0° |
| N1 | C4 | N2 | H15 | 2.0° | 0.0° |
| C4 | N2 | C10 | H15 | 180.0° | 180.0° |
| C4 | N2 | C10 | O2 | 176.4° | 179.7° |
| N2 | C4 | N1 | C5 | 5.9° | 0.0° |
| N2 | C4 | N1 | H7 | 115.0° | 180.0° |
| N2 | C10 | N3 | H8 | 176.9° | 180.0° |
| O2 | C10 | N3 | H8 | 4.7° | 0.3° |
| O2 | C10 | N2 | H15 | 3.6° | 0.3° |
| N1 | C5 | C6 | H1 | 120.9° | 120.0° |
| N1 | C5 | C6 | H2 | 120.9° | 120.0° |
| N1 | C5 | C6 | C7 | 179.6° | 180.0° |
| N1 | C5 | H1 | H2 | 117.3° | 120.0° |
| N1 | C5 | C6 | H3 | 60.1° | 60.0° |
| N1 | C5 | C6 | H4 | 60.9° | 60.0° |
| C5 | C6 | C7 | H3 | 119.5° | 120.0° |
| C5 | C6 | C7 | H4 | 119.5° | 120.0° |
| C5 | C6 | C7 | C8 | 173.6° | 180.0° |
| C6 | C5 | H1 | H2 | 117.3° | 119.9° |
| C5 | C6 | H3 | H4 | 121.5° | 120.1° |
| C6 | C5 | N1 | H7 | 15.7° | 0.0° |
| C5 | C6 | C7 | H16 | 52.9° | 60.0° |
| C5 | C6 | C7 | H17 | 65.7° | 60.0° |
| C6 | C7 | C8 | H16 | 120.7° | 120.0° |
| C6 | C7 | C8 | H17 | 120.7° | 120.0° |
| C6 | C7 | C8 | C9 | 165.0° | 180.0° |
| C7 | C6 | C5 | H1 | 59.6° | 60.0° |
| C7 | C6 | C5 | H2 | 58.7° | 60.0° |
| C7 | C6 | H3 | H4 | 121.5° | 120.0° |
| C6 | C7 | C8 | H5 | 44.7° | 60.0° |
| C6 | C7 | C8 | H6 | 74.6° | 60.0° |
| C6 | C7 | H16 | H17 | 117.9° | 120.0° |
| C7 | C8 | C9 | H5 | 120.4° | 120.0° |
| C7 | C8 | C9 | H6 | 120.4° | 120.0° |
| C7 | C8 | C9 | O1 | 71.0° | 180.0° |
| C8 | C7 | C6 | H3 | 66.9° | 60.0° |
| C8 | C7 | C6 | H4 | 54.1° | 60.0° |
| C7 | C8 | H5 | H6 | 118.9° | 120.0° |
| C8 | C7 | H16 | H17 | 117.8° | 120.0° |
| C7 | C8 | C9 | H18 | 169.5° | 60.0° |
| C7 | C8 | C9 | H19 | 48.4° | 60.0° |
| C8 | C9 | O1 | H18 | 119.5° | 120.0° |
| C8 | C9 | O1 | H19 | 119.5° | 120.0° |
| C9 | C8 | H5 | H6 | 118.8° | 120.0° |
| C9 | C8 | C7 | H16 | 74.2° | 60.0° |
| C9 | C8 | C7 | H17 | 44.3° | 60.1° |
| C8 | C9 | H18 | H19 | 121.5° | 120.0° |
| C8 | C9 | O1 | H20 | 180.0° | 180.0° |
| O1 | C9 | C8 | H5 | 49.3° | 60.0° |
| O1 | C9 | C8 | H6 | 168.6° | 60.0° |
| O1 | C9 | H18 | H19 | 121.5° | 120.0° |
| H1 | C5 | C6 | H3 | 179.1° | 60.0° |
| H1 | C5 | C6 | H4 | 59.9° | 179.9° |
| H1 | C5 | N1 | H7 | 105.2° | 120.0° |
| H2 | C5 | C6 | H3 | 60.8° | 180.0° |
| H2 | C5 | C6 | H4 | 178.2° | 60.0° |
| H2 | C5 | N1 | H7 | 136.5° | 120.0° |
| H3 | C6 | C7 | H16 | 172.4° | 180.0° |
| H3 | C6 | C7 | H17 | 53.8° | 60.0° |
| H4 | C6 | C7 | H16 | 66.6° | 60.0° |
| H4 | C6 | C7 | H17 | 174.7° | NaN° |
| H5 | C8 | C7 | H16 | 165.4° | 180.0° |
| H5 | C8 | C7 | H17 | 76.0° | 60.0° |
| H5 | C8 | C9 | H18 | 70.1° | 180.0° |
| H5 | C8 | C9 | H19 | 168.8° | 60.0° |
| H6 | C8 | C7 | H16 | 46.1° | 60.0° |
| H6 | C8 | C7 | H17 | 164.7° | 179.9° |
| H6 | C8 | C9 | H18 | 49.1° | 60.0° |
| H6 | C8 | C9 | H19 | 71.9° | 180.0° |
| H9 | C2 | C1 | H13 | 82.6° | 64.9° |
| H9 | C2 | C1 | H14 | 35.7° | 175.0° |
| H10 | C | H11 | H12 | 120.0° | 120.1° |
| H10 | C | C1 | H13 | 59.2° | 60.0° |
| H10 | C | C1 | H14 | 59.1° | 59.9° |
| H11 | C | C1 | H13 | 179.2° | 180.0° |
| H11 | C | C1 | H14 | 60.9° | 60.0° |
| H12 | C | C1 | H13 | 60.8° | 60.0° |
| H12 | C | C1 | H14 | 179.2° | 180.0° |
| H18 | C9 | O1 | H20 | 60.5° | 60.0° |
| H19 | C9 | O1 | H20 | 60.5° | 60.0° |
