OEQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C12 | sing | 1.43Å | 1.43Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| O2 | C14 | doub | 1.21Å | 1.26Å | |
| C14 | C11 | sing | 1.51Å | 1.52Å | |
| C14 | O3 | sing | 1.34Å | 1.25Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | N3 | sing | 1.47Å | 1.46Å | |
| C10 | C8 | sing | 1.54Å | 1.55Å | |
| N3 | C1 | sing | 1.40Å | 1.36Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.35Å | 1.39Å | |
| C1 | C | sing | 1.42Å | 1.51Å | |
| C2 | S | sing | 1.76Å | 1.73Å | |
| O | C | doub | 1.22Å | 1.25Å | |
| C | O4 | sing | 1.35Å | 1.26Å | |
| S | C3 | sing | 1.81Å | 1.82Å | |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| C3 | C7 | sing | 1.54Å | 1.54Å | |
| C4 | N | sing | 1.47Å | 1.51Å | |
| C7 | N2 | sing | 1.47Å | 1.46Å | |
| N | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N | C5 | sing | 1.32Å | 1.37Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.41Å | Aromatic |
| C5 | N1 | doub | 1.32Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.31Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å | |
| O4 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C12 | C13 | 109.0° | 109.5° |
| O1 | C12 | C11 | 109.0° | 109.5° |
| O1 | C12 | H9 | 109.4° | 109.5° |
| C12 | O1 | H19 | 109.5° | 114.0° |
| C13 | C12 | C11 | 112.9° | 109.5° |
| C13 | C12 | H9 | 108.3° | 109.5° |
| C12 | C13 | H10 | 109.5° | 109.5° |
| C12 | C13 | H11 | 109.5° | 109.5° |
| C12 | C13 | H12 | 109.5° | 109.5° |
| C12 | C11 | C14 | 108.2° | 109.5° |
| C12 | C11 | C10 | 110.0° | 109.5° |
| C12 | C11 | H8 | 109.2° | 109.5° |
| C11 | C12 | H9 | 108.1° | 109.5° |
| O2 | C14 | C11 | 117.5° | 120.0° |
| O2 | C14 | O3 | 124.9° | 120.0° |
| C11 | C14 | O3 | 117.6° | 120.0° |
| C14 | C11 | C10 | 111.2° | 109.5° |
| C14 | C11 | H8 | 109.2° | 109.5° |
| C14 | O3 | H20 | 109.5° | 116.9° |
| C11 | C10 | N3 | 105.6° | 110.4° |
| C11 | C10 | C8 | 118.3° | 110.4° |
| C11 | C10 | H7 | 110.1° | 110.4° |
| C10 | C11 | H8 | 108.9° | 109.5° |
| N3 | C10 | C8 | 101.1° | 104.7° |
| C10 | N3 | C1 | 110.6° | 109.2° |
| N3 | C10 | H7 | 111.3° | 110.4° |
| C10 | N3 | H18 | 109.2° | 125.4° |
| C10 | C8 | C9 | 115.3° | 110.4° |
| C10 | C8 | C2 | 100.6° | 104.5° |
| C8 | C10 | H7 | 110.0° | 110.4° |
| C10 | C8 | H14 | 108.5° | 110.4° |
| N3 | C1 | C2 | 107.6° | 112.8° |
| N3 | C1 | C | 120.1° | 123.6° |
| C1 | N3 | H18 | 109.2° | 125.4° |
| C9 | C8 | C2 | 114.4° | 110.5° |
| C9 | C8 | H14 | 108.7° | 110.5° |
| C8 | C9 | H15 | 109.5° | 109.5° |
| C8 | C9 | H16 | 109.5° | 109.5° |
| C8 | C9 | H17 | 109.5° | 109.5° |
| C8 | C2 | C1 | 110.0° | 108.8° |
| C8 | C2 | S | 145.6° | 125.6° |
| C2 | C8 | H14 | 108.9° | 110.4° |
| C2 | C1 | C | 132.2° | 123.6° |
| C1 | C2 | S | 104.4° | 125.6° |
| C1 | C | O | 117.1° | 120.0° |
| C1 | C | O4 | 118.2° | 120.0° |
| C2 | S | C3 | 119.0° | 100.0° |
| O | C | O4 | 124.6° | 120.1° |
| C | O4 | H21 | 109.5° | 113.9° |
| S | C3 | C4 | 114.2° | 110.8° |
| S | C3 | C7 | 109.7° | 110.7° |
| S | C3 | H1 | 106.1° | 110.9° |
| C4 | C3 | C7 | 108.3° | 102.5° |
| C3 | C4 | N | 103.0° | 105.1° |
| C4 | C3 | H1 | 109.4° | 110.8° |
| C3 | C4 | H2 | 111.0° | 110.3° |
| C3 | C4 | H3 | 111.0° | 110.3° |
| C3 | C7 | N2 | 103.5° | 105.1° |
| C7 | C3 | H1 | 109.1° | 110.9° |
| C3 | C7 | H5 | 111.0° | 110.3° |
| C3 | C7 | H6 | 110.9° | 110.3° |
| C4 | N | N2 | 111.3° | 110.0° |
| C4 | N | C5 | 137.8° | 143.4° |
| N | C4 | H2 | 111.1° | 110.5° |
| N | C4 | H3 | 111.0° | 110.2° |
| C7 | N2 | N | 113.0° | 110.0° |
| C7 | N2 | C6 | 136.4° | 143.4° |
| N2 | C7 | H5 | 110.9° | 110.3° |
| N2 | C7 | H6 | 110.9° | 110.4° |
| N2 | N | C5 | 107.2° | 106.6° |
| N | N2 | C6 | 107.2° | 106.6° |
| N | C5 | N1 | 108.7° | 108.5° |
| N | C5 | H13 | 125.7° | 125.8° |
| N2 | C6 | N1 | 109.2° | 108.5° |
| N2 | C6 | H4 | 125.4° | 125.7° |
| C5 | N1 | C6 | 107.8° | 109.8° |
| N1 | C5 | H13 | 125.7° | 125.7° |
| N1 | C6 | H4 | 125.4° | 125.8° |
| H2 | C4 | H3 | 109.5° | 110.4° |
| H5 | C7 | H6 | 109.5° | 110.4° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H10 | C13 | H12 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.4° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| H15 | C9 | H17 | 109.4° | 109.4° |
| H16 | C9 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C12 | C13 | C11 | 121.4° | 120.0° |
| O1 | C12 | C13 | H9 | 118.9° | 120.0° |
| O1 | C12 | C11 | H9 | 118.8° | 120.0° |
| O1 | C12 | C11 | C14 | 62.9° | 180.0° |
| O1 | C12 | C11 | C10 | 58.8° | 60.0° |
| O1 | C12 | C11 | H8 | 178.3° | 60.0° |
| O1 | C12 | C13 | H10 | 180.0° | 60.0° |
| O1 | C12 | C13 | H11 | 60.0° | 60.1° |
| O1 | C12 | C13 | H12 | 60.0° | 179.9° |
| C13 | C12 | C11 | H9 | 119.8° | 120.0° |
| C13 | C12 | C11 | C14 | 175.7° | 60.0° |
| C13 | C12 | C11 | C10 | 62.6° | NaN° |
| C13 | C12 | C11 | H8 | 57.0° | 60.0° |
| C12 | C13 | H10 | H11 | 120.0° | 120.0° |
| C12 | C13 | H10 | H12 | 120.0° | 120.0° |
| C12 | C13 | H11 | H12 | 120.0° | 120.0° |
| C13 | C12 | O1 | H19 | 162.9° | 180.0° |
| C12 | C11 | C14 | O2 | 48.1° | 108.6° |
| C12 | C11 | C14 | C10 | 121.0° | 120.0° |
| C12 | C11 | C14 | H8 | 118.8° | 120.0° |
| C12 | C11 | C14 | O3 | 130.2° | 71.5° |
| C12 | C11 | C10 | H8 | 119.7° | 120.0° |
| C12 | C11 | C10 | N3 | 131.8° | 66.0° |
| C12 | C11 | C10 | C8 | 115.9° | 178.8° |
| C12 | C11 | C10 | H7 | 11.6° | 56.4° |
| C11 | C12 | C13 | H10 | 58.6° | 60.0° |
| C11 | C12 | C13 | H11 | 61.4° | 179.9° |
| C11 | C12 | C13 | H12 | 178.7° | 60.1° |
| C11 | C12 | O1 | H19 | 39.2° | 60.0° |
| O2 | C14 | C11 | O3 | 178.3° | 180.0° |
| O2 | C14 | C11 | C10 | 72.9° | 11.4° |
| O2 | C14 | C11 | H8 | 166.8° | 131.4° |
| O2 | C14 | O3 | H20 | 0.0° | 0.0° |
| C14 | C11 | C10 | H8 | 120.5° | 120.0° |
| C14 | C11 | C10 | N3 | 12.0° | 54.0° |
| C14 | C11 | C10 | C8 | 124.2° | 61.2° |
| C14 | C11 | C10 | H7 | 108.2° | 176.4° |
| C14 | C11 | C12 | H9 | 55.9° | 60.0° |
| C11 | C14 | O3 | H20 | 178.2° | 180.0° |
| O3 | C14 | C11 | C10 | 108.8° | 168.6° |
| O3 | C14 | C11 | H8 | 11.5° | 48.5° |
| C11 | C10 | N3 | C8 | 123.8° | 118.8° |
| C11 | C10 | N3 | H7 | 119.4° | 122.4° |
| C11 | C10 | C8 | H7 | 127.6° | 122.4° |
| C11 | C10 | N3 | C1 | 91.6° | 118.8° |
| C11 | C10 | C8 | C9 | 36.5° | 0.0° |
| C11 | C10 | C8 | C2 | 87.1° | 118.8° |
| C10 | C11 | C12 | H9 | 177.6° | 60.0° |
| C11 | C10 | C8 | H14 | 158.7° | 122.4° |
| C11 | C10 | N3 | H18 | 28.6° | 61.2° |
| N3 | C10 | C8 | H7 | 117.7° | 118.8° |
| C10 | N3 | C1 | H18 | 120.2° | 180.0° |
| N3 | C10 | C8 | C9 | 151.2° | 118.8° |
| N3 | C10 | C8 | C2 | 27.6° | 0.1° |
| C10 | N3 | C1 | C2 | 22.5° | 0.0° |
| C10 | N3 | C1 | C | 160.0° | 180.0° |
| N3 | C10 | C11 | H8 | 108.5° | 174.0° |
| N3 | C10 | C8 | H14 | 86.6° | 118.8° |
| C8 | C10 | N3 | C1 | 32.2° | 0.0° |
| C10 | C8 | C9 | C2 | 116.0° | 115.1° |
| C10 | C8 | C9 | H14 | 122.1° | 122.4° |
| C10 | C8 | C2 | H14 | 113.9° | 118.7° |
| C10 | C8 | C2 | C1 | 16.7° | 0.0° |
| C10 | C8 | C2 | S | 166.0° | 179.9° |
| C8 | C10 | C11 | H8 | 3.7° | 58.8° |
| C10 | C8 | C9 | H15 | 180.0° | 72.3° |
| C10 | C8 | C9 | H16 | 60.0° | 167.6° |
| C10 | C8 | C9 | H17 | 60.0° | 47.6° |
| C8 | C10 | N3 | H18 | 152.4° | 180.0° |
| N3 | C1 | C2 | C8 | 2.3° | 0.0° |
| N3 | C1 | C2 | C | 177.1° | 180.0° |
| N3 | C1 | C2 | S | 176.2° | 179.9° |
| N3 | C1 | C | O | 24.3° | 174.7° |
| N3 | C1 | C | O4 | 154.2° | 5.2° |
| C1 | N3 | C10 | H7 | 149.0° | 118.8° |
| C9 | C8 | C2 | H14 | 121.9° | 122.5° |
| C9 | C8 | C2 | C1 | 140.9° | 118.7° |
| C9 | C8 | C2 | S | 41.8° | 61.1° |
| C9 | C8 | C10 | H7 | 91.1° | 122.4° |
| C8 | C9 | H15 | H16 | 120.0° | 120.0° |
| C8 | C9 | H15 | H17 | 120.0° | 120.0° |
| C8 | C9 | H16 | H17 | 120.0° | 120.1° |
| C8 | C2 | C1 | S | 178.4° | 179.9° |
| C8 | C2 | C1 | C | 179.4° | 180.0° |
| C8 | C2 | S | C3 | 54.2° | 66.1° |
| C2 | C8 | C10 | H7 | 145.3° | 118.8° |
| C2 | C8 | C9 | H15 | 64.0° | 42.8° |
| C2 | C8 | C9 | H16 | 175.9° | 77.2° |
| C2 | C8 | C9 | H17 | 55.9° | 162.8° |
| C2 | C1 | C | O | 152.5° | 5.3° |
| C2 | C1 | C | O4 | 29.0° | 174.8° |
| C1 | C2 | S | C3 | 123.2° | 114.1° |
| C1 | C2 | C8 | H14 | 97.2° | 118.8° |
| C2 | C1 | N3 | H18 | 142.7° | 180.0° |
| C | C1 | C2 | S | 0.9° | 0.1° |
| C1 | C | O | O4 | 178.5° | 179.9° |
| C | C1 | N3 | H18 | 39.8° | 0.0° |
| C1 | C | O4 | H21 | 178.4° | 180.0° |
| C2 | S | C3 | C4 | 83.5° | 168.4° |
| C2 | S | C3 | C7 | 154.7° | 78.6° |
| C2 | S | C3 | H1 | 37.0° | 44.9° |
| S | C2 | C8 | H14 | 80.1° | 61.4° |
| O | C | O4 | H21 | 0.0° | 0.1° |
| S | C3 | C4 | C7 | 122.5° | 118.1° |
| S | C3 | C4 | H1 | 118.7° | 123.5° |
| S | C3 | C7 | H1 | 115.8° | 123.5° |
| S | C3 | C4 | N | 131.4° | 92.3° |
| S | C3 | C7 | N2 | 134.3° | 92.5° |
| S | C3 | C4 | H2 | 12.4° | 26.8° |
| S | C3 | C4 | H3 | 109.6° | 148.9° |
| S | C3 | C7 | H5 | 106.6° | 26.4° |
| S | C3 | C7 | H6 | 15.3° | 148.6° |
| C4 | C3 | C7 | H1 | 119.0° | 118.3° |
| C3 | C4 | N | H2 | 119.0° | 119.0° |
| C3 | C4 | N | H3 | 118.9° | 118.8° |
| C4 | C3 | C7 | N2 | 9.1° | 25.8° |
| C3 | C4 | N | N2 | 5.5° | 17.0° |
| C3 | C4 | N | C5 | 149.0° | 163.0° |
| C3 | C4 | H2 | H3 | 123.0° | 122.1° |
| C4 | C3 | C7 | H5 | 128.2° | 144.6° |
| C4 | C3 | C7 | H6 | 109.9° | 93.2° |
| C7 | C3 | C4 | N | 8.9° | 25.8° |
| C3 | C7 | N2 | H5 | 119.1° | 118.9° |
| C3 | C7 | N2 | H6 | 119.0° | 118.9° |
| C3 | C7 | N2 | N | 5.9° | 16.7° |
| C3 | C7 | N2 | C6 | 149.4° | 163.1° |
| C7 | C3 | C4 | H2 | 110.1° | 144.9° |
| C7 | C3 | C4 | H3 | 127.9° | 92.9° |
| C3 | C7 | H5 | H6 | 122.8° | 122.2° |
| C4 | N | N2 | C7 | 0.3° | 0.1° |
| C4 | N | N2 | C5 | 162.4° | 180.0° |
| C4 | N | N2 | C6 | 162.2° | 180.0° |
| C4 | N | C5 | N1 | 155.0° | 179.7° |
| N | C4 | C3 | H1 | 109.9° | 144.2° |
| N | C4 | H2 | H3 | 123.0° | 122.1° |
| C4 | N | C5 | H13 | 25.0° | 0.0° |
| C7 | N2 | N | C6 | 162.4° | 179.9° |
| C7 | N2 | N | C5 | 162.6° | 179.8° |
| C7 | N2 | C6 | N1 | 156.4° | 180.0° |
| N2 | C7 | C3 | H1 | 109.9° | 144.0° |
| C7 | N2 | C6 | H4 | 23.6° | 0.1° |
| N2 | C7 | H5 | H6 | 122.8° | 122.2° |
| N2 | N | C5 | N1 | 0.2° | 0.3° |
| N | N2 | C6 | N1 | 0.1° | 0.2° |
| N2 | N | C4 | H2 | 113.4° | 136.0° |
| N2 | N | C4 | H3 | 124.5° | 101.8° |
| N | N2 | C6 | H4 | 179.9° | 179.7° |
| N | N2 | C7 | H5 | 124.9° | 135.6° |
| N | N2 | C7 | H6 | 113.2° | 102.2° |
| N2 | N | C5 | H13 | 179.8° | 180.0° |
| C5 | N | N2 | C6 | 0.2° | 0.0° |
| N | C5 | N1 | H13 | 180.0° | 179.7° |
| N | C5 | N1 | C6 | 0.1° | 0.4° |
| C5 | N | C4 | H2 | 92.1° | 44.0° |
| C5 | N | C4 | H3 | 30.0° | 78.2° |
| N2 | C6 | N1 | C5 | 0.0° | 0.4° |
| N2 | C6 | N1 | H4 | 180.0° | 179.9° |
| C6 | N2 | C7 | H5 | 30.3° | 44.2° |
| C6 | N2 | C7 | H6 | 91.6° | 78.0° |
| C5 | N1 | C6 | H4 | 180.0° | 179.5° |
| C6 | N1 | C5 | H13 | 179.9° | 179.8° |
| H1 | C3 | C4 | H2 | 131.1° | 96.8° |
| H1 | C3 | C4 | H3 | 9.1° | 25.4° |
| H1 | C3 | C7 | H5 | 9.2° | 97.1° |
| H1 | C3 | C7 | H6 | 131.1° | 25.1° |
| H7 | C10 | C11 | H8 | 131.3° | 63.6° |
| H7 | C10 | C8 | H14 | 31.1° | 0.1° |
| H7 | C10 | N3 | H18 | 90.8° | 61.2° |
| H8 | C11 | C12 | H9 | 62.8° | 180.0° |
| H9 | C12 | C13 | H10 | 61.1° | 180.0° |
| H9 | C12 | C13 | H11 | 178.9° | 59.9° |
| H9 | C12 | C13 | H12 | 58.9° | 59.9° |
| H9 | C12 | O1 | H19 | 78.8° | 60.0° |
| H10 | C13 | H11 | H12 | 120.0° | 120.0° |
| H14 | C8 | C9 | H15 | 58.0° | 165.2° |
| H14 | C8 | C9 | H16 | 62.1° | 45.2° |
| H14 | C8 | C9 | H17 | 177.9° | 74.8° |
| H15 | C9 | H16 | H17 | 120.0° | 119.9° |
