OY2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | O1 | sing | 1.45Å | 1.42Å | |
| O2 | C10 | doub | 1.22Å | 1.22Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C10 | O1 | sing | 1.35Å | 1.44Å | |
| C10 | C9 | sing | 1.48Å | 1.48Å | |
| C1 | C | sing | 1.51Å | 1.52Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.48Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.40Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| C5 | N1 | sing | 1.40Å | 1.40Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| N | C3 | sing | 1.47Å | 1.44Å | |
| N1 | C13 | sing | 1.47Å | 1.46Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | O1 | C10 | 119.9° | 117.0° |
| O1 | C11 | H8 | 109.5° | 109.5° |
| O1 | C11 | H9 | 109.5° | 109.4° |
| O1 | C11 | H10 | 109.5° | 109.5° |
| O2 | C10 | O1 | 120.8° | 120.0° |
| O2 | C10 | C9 | 119.8° | 120.0° |
| C2 | C1 | C | 112.9° | 109.5° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C1 | H2 | 108.6° | 109.5° |
| C1 | C2 | H15 | 109.5° | 109.5° |
| C1 | C2 | H16 | 109.5° | 109.5° |
| C1 | C2 | H17 | 109.5° | 109.5° |
| O1 | C10 | C9 | 119.4° | 120.0° |
| C10 | C9 | C8 | 118.4° | 120.0° |
| C10 | C9 | C12 | 118.8° | 120.0° |
| C1 | C | O | 120.2° | 120.0° |
| C1 | C | N | 116.4° | 120.0° |
| C | C1 | H1 | 108.6° | 109.4° |
| C | C1 | H2 | 108.6° | 109.5° |
| C9 | C8 | C7 | 119.7° | 119.9° |
| C8 | C9 | C12 | 122.8° | 120.0° |
| C9 | C8 | H11 | 120.2° | 120.1° |
| C8 | C7 | C6 | 119.6° | 120.2° |
| C7 | C8 | H11 | 120.1° | 120.1° |
| C8 | C7 | H20 | 120.2° | 119.9° |
| C9 | C12 | C5 | 119.3° | 120.1° |
| C9 | C12 | H12 | 120.4° | 119.9° |
| C7 | C6 | C5 | 120.5° | 120.5° |
| C7 | C6 | N | 125.4° | 119.3° |
| C6 | C7 | H20 | 120.2° | 119.9° |
| C12 | C5 | C6 | 118.1° | 119.4° |
| C12 | C5 | N1 | 123.3° | 118.8° |
| C5 | C12 | H12 | 120.3° | 120.0° |
| C5 | C6 | N | 114.2° | 120.2° |
| C6 | C5 | N1 | 118.5° | 121.8° |
| C6 | N | C | 120.8° | 121.1° |
| C6 | N | C3 | 113.9° | 117.7° |
| O | C | N | 123.3° | 120.0° |
| C | N | C3 | 124.4° | 121.1° |
| C5 | N1 | C13 | 121.6° | 111.0° |
| C5 | N1 | C4 | 119.6° | 113.0° |
| C14 | C13 | N1 | 112.2° | 109.4° |
| C13 | C14 | H5 | 109.5° | 109.5° |
| C13 | C14 | H6 | 109.5° | 109.5° |
| C13 | C14 | H7 | 109.4° | 109.4° |
| C14 | C13 | H13 | 108.8° | 109.5° |
| C14 | C13 | H14 | 108.8° | 109.5° |
| N | C3 | C4 | 101.0° | 107.2° |
| N | C3 | H3 | 111.6° | 109.9° |
| N | C3 | H4 | 111.5° | 109.9° |
| C13 | N1 | C4 | 118.4° | 111.0° |
| N1 | C13 | H13 | 108.8° | 109.5° |
| N1 | C13 | H14 | 108.8° | 109.5° |
| N1 | C4 | C3 | 104.9° | 109.1° |
| N1 | C4 | H18 | 110.6° | 109.5° |
| N1 | C4 | H19 | 110.6° | 109.6° |
| C4 | C3 | H3 | 111.5° | 109.9° |
| C4 | C3 | H4 | 111.6° | 109.9° |
| C3 | C4 | H18 | 110.6° | 109.5° |
| C3 | C4 | H19 | 110.6° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C3 | H4 | 109.4° | 109.9° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H5 | C14 | H7 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.4° |
| H8 | C11 | H9 | 109.4° | 109.5° |
| H8 | C11 | H10 | 109.4° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.4° |
| H15 | C2 | H17 | 109.4° | 109.5° |
| H16 | C2 | H17 | 109.5° | 109.5° |
| H18 | C4 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | O1 | C10 | O2 | 1.4° | 0.1° |
| C11 | O1 | C10 | C9 | 178.9° | 180.0° |
| O1 | C11 | H8 | H9 | 120.0° | 120.0° |
| O1 | C11 | H8 | H10 | 120.0° | 120.0° |
| O1 | C11 | H9 | H10 | 120.0° | 120.0° |
| O2 | C10 | O1 | C9 | 177.5° | 179.9° |
| O2 | C10 | C9 | C8 | 2.0° | 179.7° |
| O2 | C10 | C9 | C12 | 177.0° | 0.0° |
| C2 | C1 | C | H1 | 120.5° | 120.0° |
| C2 | C1 | C | H2 | 120.5° | 120.1° |
| C2 | C1 | C | O | 18.7° | 4.9° |
| C2 | C1 | C | N | 165.4° | 175.0° |
| C2 | C1 | H1 | H2 | 118.5° | 120.0° |
| C1 | C2 | H15 | H16 | 120.0° | 119.9° |
| C1 | C2 | H15 | H17 | 120.0° | 120.0° |
| C1 | C2 | H16 | H17 | 120.0° | 120.0° |
| O1 | C10 | C9 | C8 | 175.5° | 0.3° |
| O1 | C10 | C9 | C12 | 5.4° | 180.0° |
| C10 | O1 | C11 | H8 | 180.0° | 59.9° |
| C10 | O1 | C11 | H9 | 60.0° | 60.1° |
| C10 | O1 | C11 | H10 | 60.0° | 180.0° |
| C10 | C9 | C8 | C12 | 179.0° | 179.7° |
| C10 | C9 | C8 | C7 | 180.0° | 179.9° |
| C10 | C9 | C12 | C5 | 179.6° | 180.0° |
| C10 | C9 | C8 | H11 | 0.1° | 0.0° |
| C10 | C9 | C12 | H12 | 0.3° | 0.0° |
| C1 | C | N | C6 | 33.9° | 176.0° |
| C1 | C | O | N | 175.6° | 179.9° |
| C1 | C | N | C3 | 134.4° | 4.0° |
| C | C1 | H1 | H2 | 118.4° | 119.9° |
| C | C1 | C2 | H15 | 180.0° | 60.0° |
| C | C1 | C2 | H16 | 60.0° | 60.0° |
| C | C1 | C2 | H17 | 60.0° | 180.0° |
| C9 | C8 | C7 | H11 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.4° | 0.3° |
| C8 | C9 | C12 | C5 | 1.3° | 0.3° |
| C8 | C9 | C12 | H12 | 178.7° | 179.7° |
| C9 | C8 | C7 | H20 | 179.5° | 180.0° |
| C7 | C8 | C9 | C12 | 1.0° | 0.4° |
| C8 | C7 | C6 | H20 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 1.5° | 0.2° |
| C8 | C7 | C6 | N | 178.0° | 179.6° |
| C9 | C12 | C5 | H12 | 180.0° | 180.0° |
| C9 | C12 | C5 | C6 | 0.2° | 0.2° |
| C9 | C12 | C5 | N1 | 178.9° | 179.7° |
| C12 | C9 | C8 | H11 | 179.0° | 179.7° |
| C7 | C6 | C5 | C12 | 1.2° | 0.1° |
| C7 | C6 | C5 | N | 179.6° | 179.7° |
| C7 | C6 | N | C | 48.7° | 11.3° |
| C7 | C6 | C5 | N1 | 177.6° | 179.7° |
| C7 | C6 | N | C3 | 141.9° | 168.7° |
| C6 | C7 | C8 | H11 | 179.6° | 179.8° |
| C12 | C5 | C6 | N1 | 178.8° | 179.9° |
| C12 | C5 | C6 | N | 178.4° | 179.6° |
| C12 | C5 | N1 | C13 | 11.9° | 31.8° |
| C12 | C5 | N1 | C4 | 174.7° | 157.3° |
| C5 | C6 | N | C | 130.9° | 168.4° |
| C5 | C6 | N | C3 | 38.5° | 11.5° |
| C6 | C5 | N1 | C13 | 166.8° | 148.3° |
| C6 | C5 | N1 | C4 | 6.6° | 22.9° |
| C6 | C5 | C12 | H12 | 179.8° | 179.8° |
| C5 | C6 | C7 | H20 | 178.4° | 179.9° |
| C6 | N | C | O | 150.4° | 4.0° |
| C6 | N | C | C3 | 168.3° | 180.0° |
| N | C6 | C5 | N1 | 2.8° | 0.5° |
| C6 | N | C3 | C4 | 72.9° | 41.2° |
| C6 | N | C3 | H3 | 45.8° | 160.7° |
| C6 | N | C3 | H4 | 168.5° | 78.3° |
| N | C6 | C7 | H20 | 2.0° | 0.1° |
| O | C | N | C3 | 41.3° | 176.0° |
| O | C | C1 | H1 | 101.8° | 115.1° |
| O | C | C1 | H2 | 139.3° | 125.0° |
| C | N | C3 | C4 | 96.1° | 138.8° |
| N | C | C1 | H1 | 74.1° | 65.0° |
| N | C | C1 | H2 | 44.8° | 54.9° |
| C | N | C3 | H3 | 145.3° | 19.3° |
| C | N | C3 | H4 | 22.5° | 101.8° |
| C5 | N1 | C13 | C14 | 82.7° | 175.1° |
| C5 | N1 | C13 | C4 | 173.5° | 126.6° |
| C5 | N1 | C4 | C3 | 40.8° | 53.4° |
| N1 | C5 | C12 | H12 | 1.1° | 0.3° |
| C5 | N1 | C13 | H13 | 156.9° | 65.0° |
| C5 | N1 | C13 | H14 | 37.7° | 55.0° |
| C5 | N1 | C4 | H18 | 78.5° | 66.5° |
| C5 | N1 | C4 | H19 | 160.1° | 173.3° |
| C14 | C13 | N1 | H13 | 120.4° | 120.0° |
| C14 | C13 | N1 | H14 | 120.4° | 120.0° |
| C14 | C13 | N1 | C4 | 103.8° | 58.4° |
| C13 | C14 | H5 | H6 | 120.0° | 120.1° |
| C13 | C14 | H5 | H7 | 120.0° | 120.0° |
| C13 | C14 | H6 | H7 | 120.0° | 119.9° |
| C14 | C13 | H13 | H14 | 118.8° | 120.0° |
| N | C3 | C4 | N1 | 70.0° | 61.8° |
| N | C3 | C4 | H3 | 118.6° | 119.5° |
| N | C3 | C4 | H4 | 118.6° | 119.4° |
| N | C3 | H3 | H4 | 123.9° | 121.1° |
| N | C3 | C4 | H18 | 49.3° | 58.1° |
| N | C3 | C4 | H19 | 170.8° | 178.3° |
| C13 | N1 | C4 | C3 | 132.9° | 178.9° |
| N1 | C13 | C14 | H5 | 180.0° | 55.3° |
| N1 | C13 | C14 | H6 | 60.0° | 64.8° |
| N1 | C13 | C14 | H7 | 60.0° | 175.3° |
| N1 | C13 | H13 | H14 | 118.7° | 120.0° |
| C13 | N1 | C4 | H18 | 107.8° | 59.0° |
| C13 | N1 | C4 | H19 | 13.6° | 61.2° |
| N1 | C4 | C3 | H18 | 119.3° | 119.9° |
| N1 | C4 | C3 | H19 | 119.3° | 120.0° |
| N1 | C4 | C3 | H3 | 48.7° | 178.7° |
| N1 | C4 | C3 | H4 | 171.4° | 57.6° |
| C4 | N1 | C13 | H13 | 16.6° | 61.6° |
| C4 | N1 | C13 | H14 | 135.8° | 178.4° |
| N1 | C4 | H18 | H19 | 122.1° | 120.2° |
| C4 | C3 | H3 | H4 | 123.9° | 121.1° |
| C3 | C4 | H18 | H19 | 122.1° | 120.1° |
| H1 | C1 | C2 | H15 | 59.5° | 179.9° |
| H1 | C1 | C2 | H16 | 60.5° | 60.0° |
| H1 | C1 | C2 | H17 | 179.5° | 60.0° |
| H2 | C1 | C2 | H15 | 59.4° | 60.1° |
| H2 | C1 | C2 | H16 | 179.5° | 180.0° |
| H2 | C1 | C2 | H17 | 60.5° | 60.0° |
| H3 | C3 | C4 | H18 | 168.0° | 61.4° |
| H3 | C3 | C4 | H19 | 70.6° | 58.8° |
| H4 | C3 | C4 | H18 | 69.3° | 177.5° |
| H4 | C3 | C4 | H19 | 52.1° | 62.3° |
| H5 | C14 | H6 | H7 | 120.0° | 120.0° |
| H5 | C14 | C13 | H13 | 59.6° | 64.7° |
| H5 | C14 | C13 | H14 | 59.6° | 175.3° |
| H6 | C14 | C13 | H13 | 60.4° | 175.2° |
| H6 | C14 | C13 | H14 | 179.6° | 55.2° |
| H7 | C14 | C13 | H13 | 179.6° | 55.3° |
| H7 | C14 | C13 | H14 | 60.4° | 64.7° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
| H11 | C8 | C7 | H20 | 0.5° | 0.1° |
| H15 | C2 | H16 | H17 | 120.0° | 120.0° |
