0JM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C17 | doub | 1.21Å | 1.26Å | |
| O2 | C17 | sing | 1.34Å | 1.25Å | |
| C17 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C1 | sing | 1.51Å | 1.50Å | |
| O6 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.34Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.47Å | 1.45Å | |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| O4 | C10 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | sing | 1.54Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.48Å | 1.48Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | N2 | sing | 1.48Å | 1.48Å | |
| C11 | S1 | sing | 1.83Å | 1.79Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C13 | sing | 1.46Å | 1.49Å | |
| S1 | C12 | sing | 1.83Å | 1.76Å | |
| C13 | C12 | sing | 1.54Å | 1.56Å | |
| C13 | C16 | sing | 1.51Å | 1.52Å | |
| O1 | C16 | doub | 1.21Å | 1.25Å | |
| C12 | C15 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C16 | O5 | sing | 1.34Å | 1.26Å | |
| O5 | H1 | sing | 0.97Å | 0.95Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| O4 | H12 | sing | 0.97Å | 0.95Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å | |
| C5 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C17 | O2 | 123.5° | 120.0° |
| O3 | C17 | C7 | 118.1° | 120.1° |
| O2 | C17 | C7 | 118.4° | 120.0° |
| C17 | O2 | H16 | 109.5° | 117.0° |
| C17 | C7 | C8 | 110.2° | 109.4° |
| C17 | C7 | C1 | 114.4° | 109.5° |
| C17 | C7 | H15 | 107.1° | 109.4° |
| C8 | C7 | C1 | 110.8° | 109.5° |
| C7 | C8 | O6 | 119.9° | 119.9° |
| C7 | C8 | N1 | 115.3° | 120.0° |
| C8 | C7 | H15 | 107.0° | 109.5° |
| C7 | C1 | C2 | 119.9° | 120.0° |
| C7 | C1 | C6 | 120.9° | 120.0° |
| C1 | C7 | H15 | 107.0° | 109.5° |
| O6 | C8 | N1 | 124.7° | 120.0° |
| C8 | N1 | C9 | 123.6° | 120.0° |
| C8 | N1 | H14 | 118.2° | 120.0° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C2 | C1 | C6 | 119.3° | 120.0° |
| C1 | C2 | H18 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C3 | C2 | H18 | 120.3° | 120.0° |
| C2 | C3 | H19 | 119.7° | 120.0° |
| N1 | C9 | C10 | 108.6° | 114.2° |
| N1 | C9 | C11 | 112.4° | 114.2° |
| N1 | C9 | H13 | 115.6° | 113.4° |
| C9 | N1 | H14 | 118.2° | 120.0° |
| C1 | C6 | C5 | 121.8° | 120.0° |
| C1 | C6 | H17 | 119.1° | 120.0° |
| O4 | C10 | C9 | 106.4° | 113.6° |
| O4 | C10 | N2 | 113.3° | 113.5° |
| O4 | C10 | H11 | 115.8° | 112.7° |
| C10 | O4 | H12 | 109.5° | 114.1° |
| C10 | C9 | C11 | 88.4° | 83.4° |
| C9 | C10 | N2 | 89.0° | 87.9° |
| C9 | C10 | H11 | 114.1° | 113.5° |
| C10 | C9 | H13 | 114.4° | 114.2° |
| C9 | C11 | N2 | 88.6° | 87.9° |
| C9 | C11 | S1 | 117.9° | 113.6° |
| C9 | C11 | H10 | 114.2° | 116.8° |
| C11 | C9 | H13 | 114.3° | 114.2° |
| C3 | C4 | C5 | 120.9° | 120.0° |
| C4 | C3 | H19 | 119.7° | 119.9° |
| C3 | C4 | H20 | 119.5° | 120.0° |
| C10 | N2 | C11 | 92.0° | 87.2° |
| C10 | N2 | C13 | 119.0° | 110.6° |
| N2 | C10 | H11 | 114.9° | 113.5° |
| C6 | C5 | C4 | 118.0° | 120.0° |
| C5 | C6 | H17 | 119.2° | 120.0° |
| C6 | C5 | H21 | 121.0° | 120.0° |
| N2 | C11 | S1 | 108.6° | 103.5° |
| C11 | N2 | C13 | 111.0° | 113.8° |
| N2 | C11 | H10 | 115.1° | 116.6° |
| C11 | S1 | C12 | 93.7° | 96.2° |
| S1 | C11 | H10 | 110.6° | 115.0° |
| C5 | C4 | H20 | 119.6° | 120.0° |
| C4 | C5 | H21 | 121.0° | 120.0° |
| N2 | C13 | C12 | 110.9° | 113.9° |
| N2 | C13 | C16 | 105.8° | 108.6° |
| N2 | C13 | H2 | 108.6° | 108.5° |
| S1 | C12 | C13 | 104.1° | 104.0° |
| S1 | C12 | C15 | 109.3° | 110.5° |
| S1 | C12 | C14 | 107.2° | 110.7° |
| C12 | C13 | C16 | 115.4° | 108.6° |
| C13 | C12 | C15 | 112.5° | 110.5° |
| C13 | C12 | C14 | 115.6° | 110.6° |
| C12 | C13 | H2 | 107.7° | 108.6° |
| C13 | C16 | O1 | 116.2° | 120.0° |
| C13 | C16 | O5 | 121.5° | 120.0° |
| C16 | C13 | H2 | 108.3° | 108.5° |
| O1 | C16 | O5 | 122.2° | 119.9° |
| C15 | C12 | C14 | 108.0° | 110.4° |
| C12 | C15 | H6 | 109.5° | 109.5° |
| C12 | C15 | H7 | 109.5° | 109.5° |
| C12 | C15 | H8 | 109.5° | 109.5° |
| C12 | C14 | H3 | 109.5° | 109.4° |
| C12 | C14 | H4 | 109.4° | 109.5° |
| C12 | C14 | H5 | 109.5° | 109.5° |
| C16 | O5 | H1 | 109.5° | 117.1° |
| H3 | C14 | H4 | 109.4° | 109.4° |
| H3 | C14 | H5 | 109.5° | 109.4° |
| H4 | C14 | H5 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.4° |
| H6 | C15 | H8 | 109.4° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C17 | O2 | C7 | 180.0° | 179.9° |
| O3 | C17 | C7 | C8 | 26.1° | 0.1° |
| O3 | C17 | C7 | C1 | 151.7° | 120.0° |
| O3 | C17 | C7 | H15 | 89.9° | 120.0° |
| O3 | C17 | O2 | H16 | 0.0° | 0.0° |
| O2 | C17 | C7 | C8 | 153.9° | 180.0° |
| O2 | C17 | C7 | C1 | 28.3° | 60.0° |
| O2 | C17 | C7 | H15 | 90.1° | 60.1° |
| C17 | C7 | C8 | C1 | 127.6° | 120.0° |
| C17 | C7 | C8 | H15 | 116.1° | 119.9° |
| C17 | C7 | C1 | H15 | 118.4° | 120.0° |
| C17 | C7 | C8 | O6 | 35.5° | 116.4° |
| C17 | C7 | C8 | N1 | 145.3° | 63.6° |
| C17 | C7 | C1 | C2 | 77.3° | 60.3° |
| C17 | C7 | C1 | C6 | 104.1° | 120.0° |
| C7 | C17 | O2 | H16 | 180.0° | 180.0° |
| C8 | C7 | C1 | H15 | 116.3° | 120.0° |
| C7 | C8 | O6 | N1 | 179.1° | 180.0° |
| C8 | C7 | C1 | C2 | 157.4° | 59.7° |
| C7 | C8 | N1 | C9 | 179.4° | 177.4° |
| C8 | C7 | C1 | C6 | 21.2° | 120.0° |
| C7 | C8 | N1 | H14 | 0.6° | 2.6° |
| C1 | C7 | C8 | O6 | 92.1° | 3.6° |
| C1 | C7 | C8 | N1 | 87.1° | 176.4° |
| C7 | C1 | C2 | C6 | 178.6° | 179.7° |
| C7 | C1 | C2 | C3 | 178.7° | 180.0° |
| C7 | C1 | C6 | C5 | 178.6° | 180.0° |
| C7 | C1 | C6 | H17 | 1.4° | 0.0° |
| C7 | C1 | C2 | H18 | 1.3° | 0.0° |
| O6 | C8 | N1 | C9 | 0.2° | 2.5° |
| O6 | C8 | N1 | H14 | 179.7° | 177.4° |
| O6 | C8 | C7 | H15 | 151.6° | 123.6° |
| C8 | N1 | C9 | H14 | 180.0° | 180.0° |
| C8 | N1 | C9 | C10 | 178.3° | 155.1° |
| C8 | N1 | C9 | C11 | 85.5° | 111.3° |
| C8 | N1 | C9 | H13 | 48.2° | 21.9° |
| N1 | C8 | C7 | H15 | 29.2° | 56.3° |
| C1 | C2 | C3 | H18 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.3° |
| C2 | C1 | C7 | H15 | 41.2° | 179.7° |
| C2 | C1 | C6 | H17 | 180.0° | 179.7° |
| C1 | C2 | C3 | H19 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.3° |
| C2 | C3 | C4 | H19 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C2 | C3 | C4 | H20 | 179.8° | 180.0° |
| N1 | C9 | C10 | O4 | 122.3° | 158.7° |
| N1 | C9 | C10 | C11 | 113.1° | 113.6° |
| N1 | C9 | C10 | H13 | 130.8° | 132.8° |
| N1 | C9 | C11 | H13 | 134.3° | 132.8° |
| N1 | C9 | C10 | N2 | 123.6° | 86.5° |
| N1 | C9 | C11 | N2 | 120.0° | 86.6° |
| N1 | C9 | C11 | S1 | 9.6° | 17.2° |
| N1 | C9 | C11 | H10 | 122.9° | 154.6° |
| N1 | C9 | C10 | H11 | 6.7° | 28.2° |
| C1 | C6 | C5 | H17 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C1 | C7 | H15 | 137.4° | 0.0° |
| C6 | C1 | C2 | H18 | 179.9° | 179.7° |
| C1 | C6 | C5 | H21 | 179.9° | 180.0° |
| O4 | C10 | C9 | N2 | 114.1° | 114.8° |
| O4 | C10 | C9 | H11 | 129.0° | 130.5° |
| O4 | C10 | C9 | C11 | 124.6° | 87.7° |
| O4 | C10 | N2 | H11 | 136.3° | 130.4° |
| O4 | C10 | N2 | C11 | 118.3° | 86.9° |
| O4 | C10 | N2 | C13 | 126.2° | 158.7° |
| O4 | C10 | C9 | H13 | 8.5° | 25.9° |
| C10 | C9 | C11 | H13 | 116.2° | 113.6° |
| C9 | C10 | N2 | H11 | 116.3° | 114.8° |
| C10 | C9 | C11 | N2 | 10.5° | 27.0° |
| C10 | C9 | C11 | S1 | 99.9° | 130.8° |
| C9 | C10 | N2 | C13 | 126.3° | 86.5° |
| C10 | C9 | C11 | H10 | 127.6° | 91.8° |
| C9 | C10 | O4 | H12 | 180.0° | 81.6° |
| C10 | C9 | N1 | H14 | 1.7° | 24.9° |
| C9 | C11 | N2 | S1 | 119.1° | 113.8° |
| C9 | C11 | N2 | H10 | 116.3° | 119.0° |
| C9 | C11 | S1 | H10 | 134.1° | 138.2° |
| C9 | C11 | N2 | C13 | 133.1° | 83.3° |
| C9 | C11 | S1 | C12 | 126.5° | 67.9° |
| C11 | C9 | C10 | H11 | 106.5° | 141.8° |
| C11 | C9 | N1 | H14 | 94.5° | 68.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | H20 | 180.0° | 179.7° |
| C4 | C3 | C2 | H18 | 180.0° | 180.0° |
| C3 | C4 | C5 | H21 | 179.8° | 179.7° |
| C10 | N2 | C11 | C13 | 122.2° | 111.3° |
| C10 | N2 | C11 | S1 | 108.3° | 141.7° |
| C10 | N2 | C13 | C12 | 114.5° | 117.7° |
| C10 | N2 | C13 | C16 | 119.7° | 121.2° |
| C10 | N2 | C13 | H2 | 3.7° | 3.5° |
| C10 | N2 | C11 | H10 | 127.1° | 91.0° |
| N2 | C10 | O4 | H12 | 83.8° | 180.0° |
| N2 | C10 | C9 | H13 | 105.5° | 140.7° |
| C6 | C5 | C4 | H21 | 180.0° | 180.0° |
| C6 | C5 | C4 | H20 | 179.8° | 180.0° |
| N2 | C11 | S1 | H10 | 127.3° | 128.2° |
| N2 | C11 | S1 | C12 | 27.9° | 25.7° |
| C11 | N2 | C13 | C12 | 9.6° | 21.5° |
| C11 | N2 | C13 | C16 | 135.5° | 142.6° |
| C11 | N2 | C13 | H2 | 108.5° | 99.7° |
| C11 | N2 | C10 | H11 | 105.4° | 142.7° |
| N2 | C11 | C9 | H13 | 105.7° | 140.6° |
| S1 | C11 | N2 | C13 | 14.0° | 30.4° |
| C11 | S1 | C12 | C13 | 31.7° | 14.7° |
| C11 | S1 | C12 | C15 | 152.0° | 103.9° |
| C11 | S1 | C12 | C14 | 91.3° | 133.5° |
| S1 | C11 | C9 | H13 | 143.9° | 115.7° |
| C4 | C5 | C6 | H17 | 179.9° | 180.0° |
| C5 | C4 | C3 | H19 | 179.8° | 179.7° |
| N2 | C13 | C12 | S1 | 28.7° | 0.8° |
| N2 | C13 | C12 | C16 | 120.3° | 121.1° |
| N2 | C13 | C12 | H2 | 118.7° | 121.0° |
| N2 | C13 | C16 | H2 | 116.2° | 117.7° |
| N2 | C13 | C16 | O1 | 35.5° | 24.4° |
| N2 | C13 | C12 | C15 | 146.8° | 119.4° |
| N2 | C13 | C12 | C14 | 88.6° | 118.0° |
| N2 | C13 | C16 | O5 | 144.5° | 155.7° |
| C13 | N2 | C11 | H10 | 110.7° | 157.7° |
| C13 | N2 | C10 | H11 | 10.1° | 28.3° |
| S1 | C12 | C13 | C15 | 118.1° | 118.6° |
| S1 | C12 | C13 | C14 | 117.3° | 118.8° |
| S1 | C12 | C13 | C16 | 149.0° | 121.9° |
| S1 | C12 | C15 | C14 | 116.3° | 122.8° |
| S1 | C12 | C13 | H2 | 90.0° | 120.2° |
| S1 | C12 | C14 | H3 | 180.0° | 54.7° |
| S1 | C12 | C14 | H4 | 60.0° | 65.3° |
| S1 | C12 | C14 | H5 | 60.0° | 174.7° |
| S1 | C12 | C15 | H6 | 180.0° | 141.5° |
| S1 | C12 | C15 | H7 | 60.0° | 98.6° |
| S1 | C12 | C15 | H8 | 60.0° | 21.5° |
| C12 | S1 | C11 | H10 | 99.4° | 153.9° |
| C12 | C13 | C16 | H2 | 120.7° | 117.9° |
| C12 | C13 | C16 | O1 | 158.5° | 100.0° |
| C13 | C12 | C15 | C14 | 128.7° | 122.6° |
| C12 | C13 | C16 | O5 | 21.4° | 80.0° |
| C13 | C12 | C14 | H3 | 64.5° | 60.0° |
| C13 | C12 | C14 | H4 | 55.5° | 180.0° |
| C13 | C12 | C14 | H5 | 175.5° | 59.9° |
| C13 | C12 | C15 | H6 | 64.9° | 26.9° |
| C13 | C12 | C15 | H7 | 175.0° | 146.9° |
| C13 | C12 | C15 | H8 | 55.0° | 93.1° |
| C13 | C16 | O1 | O5 | 179.9° | 180.0° |
| C16 | C13 | C12 | C15 | 92.9° | 119.5° |
| C16 | C13 | C12 | C14 | 31.7° | 3.1° |
| C13 | C16 | O5 | H1 | 179.9° | 180.0° |
| O1 | C16 | O5 | H1 | 0.0° | 0.1° |
| O1 | C16 | C13 | H2 | 80.8° | 142.1° |
| C15 | C12 | C13 | H2 | 28.1° | 1.6° |
| C15 | C12 | C14 | H3 | 62.4° | 177.4° |
| C15 | C12 | C14 | H4 | 177.6° | 57.4° |
| C15 | C12 | C14 | H5 | 57.6° | 62.7° |
| C12 | C15 | H6 | H7 | 120.0° | 120.0° |
| C12 | C15 | H6 | H8 | 120.0° | 120.0° |
| C12 | C15 | H7 | H8 | 120.0° | 120.0° |
| C14 | C12 | C13 | H2 | 152.7° | 120.9° |
| C12 | C14 | H3 | H4 | 120.0° | 120.0° |
| C12 | C14 | H3 | H5 | 120.0° | 120.0° |
| C12 | C14 | H4 | H5 | 120.0° | 120.1° |
| C14 | C12 | C15 | H6 | 63.7° | 95.7° |
| C14 | C12 | C15 | H7 | 56.3° | 24.2° |
| C14 | C12 | C15 | H8 | 176.3° | 144.2° |
| O5 | C16 | C13 | H2 | 99.3° | 37.9° |
| H3 | C14 | H4 | H5 | 120.0° | 120.0° |
| H6 | C15 | H7 | H8 | 119.9° | 120.0° |
| H10 | C11 | C9 | H13 | 11.4° | 21.7° |
| H11 | C10 | O4 | H12 | 52.0° | 49.2° |
| H11 | C10 | C9 | H13 | 137.5° | 104.6° |
| H13 | C9 | N1 | H14 | 131.8° | 158.1° |
| H17 | C6 | C5 | H21 | 0.1° | 0.0° |
| H18 | C2 | C3 | H19 | 0.0° | 0.0° |
| H19 | C3 | C4 | H20 | 0.1° | 0.0° |
| H20 | C4 | C5 | H21 | 0.2° | 0.0° |
