0IC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C4 | sing | 1.36Å | 1.37Å | |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| O | C | sing | 1.43Å | 1.44Å | |
| C | C1 | sing | 1.53Å | 1.56Å | |
| C | C11 | sing | 1.53Å | 1.51Å | |
| O2 | C6 | sing | 1.36Å | 1.39Å | |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | TE | sing | 2.18Å | 2.32Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | SE | sing | 1.96Å | 1.86Å | |
| SE | C12 | sing | 1.96Å | 1.90Å | |
| C2 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | TE | sing | 2.18Å | 2.18Å | |
| C8 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | O3 | sing | 1.36Å | 1.37Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C9 | sing | 1.43Å | 1.44Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | S | sing | 1.76Å | 1.75Å | |
| N | S | sing | 1.66Å | 1.58Å | |
| O4 | S | doub | 1.42Å | 1.45Å | |
| S | O5 | doub | 1.42Å | 1.44Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| O | H22 | sing | 0.97Å | 0.95Å | |
| C10 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | O1 | C4 | 118.3° | 117.0° |
| O1 | C5 | H9 | 109.5° | 109.5° |
| O1 | C5 | H10 | 109.5° | 109.4° |
| O1 | C5 | H11 | 109.5° | 109.5° |
| O1 | C4 | C3 | 123.7° | 120.0° |
| O1 | C4 | C6 | 116.6° | 120.1° |
| C7 | O2 | C6 | 120.7° | 117.0° |
| O2 | C7 | H1 | 109.5° | 109.4° |
| O2 | C7 | H2 | 109.5° | 109.4° |
| O2 | C7 | H3 | 109.5° | 109.5° |
| O | C | C1 | 112.5° | 109.5° |
| O | C | C11 | 110.7° | 109.5° |
| O | C | H21 | 107.0° | 109.4° |
| C | O | H22 | 109.5° | 114.0° |
| C1 | C | C11 | 114.4° | 109.4° |
| C | C1 | TE | 113.8° | 109.4° |
| C | C1 | H7 | 108.4° | 109.5° |
| C | C1 | H8 | 108.4° | 109.5° |
| C1 | C | H21 | 105.6° | 109.4° |
| C | C11 | SE | 108.2° | 109.5° |
| C | C11 | H19 | 109.8° | 109.5° |
| C | C11 | H20 | 109.8° | 109.5° |
| C11 | C | H21 | 106.1° | 109.5° |
| O2 | C6 | C4 | 120.4° | 120.0° |
| O2 | C6 | C8 | 119.1° | 120.1° |
| C3 | C4 | C6 | 119.3° | 119.9° |
| C4 | C3 | C2 | 120.0° | 120.1° |
| C4 | C3 | H12 | 120.0° | 120.0° |
| C4 | C6 | C8 | 119.4° | 119.8° |
| C1 | TE | C2 | 93.6° | 109.5° |
| TE | C1 | H7 | 108.4° | 109.5° |
| TE | C1 | H8 | 108.4° | 109.5° |
| C3 | C2 | C10 | 121.8° | 120.2° |
| C3 | C2 | TE | 122.2° | 119.9° |
| C2 | C3 | H12 | 120.0° | 119.9° |
| C6 | C8 | C10 | 119.8° | 119.9° |
| C6 | C8 | O3 | 116.8° | 120.0° |
| C11 | SE | C12 | 103.2° | 101.0° |
| SE | C11 | H19 | 109.8° | 109.4° |
| SE | C11 | H20 | 109.8° | 109.4° |
| SE | C12 | C13 | 114.8° | 120.0° |
| SE | C12 | C17 | 126.4° | 120.0° |
| C10 | C2 | TE | 116.0° | 119.9° |
| C2 | C10 | C8 | 119.4° | 120.1° |
| C2 | C10 | H23 | 120.3° | 120.0° |
| C10 | C8 | O3 | 123.1° | 120.0° |
| C8 | C10 | H23 | 120.3° | 119.9° |
| C8 | O3 | C9 | 117.5° | 117.0° |
| C13 | C12 | C17 | 118.7° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.0° |
| C12 | C13 | H16 | 119.8° | 120.0° |
| C12 | C17 | C16 | 121.1° | 120.0° |
| C12 | C17 | H18 | 119.5° | 120.0° |
| O3 | C9 | H4 | 109.5° | 109.4° |
| O3 | C9 | H5 | 109.5° | 109.5° |
| O3 | C9 | H6 | 109.5° | 109.5° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | H15 | 119.9° | 120.0° |
| C14 | C13 | H16 | 119.8° | 120.0° |
| C17 | C16 | C15 | 120.1° | 120.0° |
| C17 | C16 | H17 | 119.9° | 120.0° |
| C16 | C17 | H18 | 119.4° | 119.9° |
| C14 | C15 | C16 | 119.6° | 120.0° |
| C14 | C15 | S | 121.4° | 120.0° |
| C15 | C14 | H15 | 119.9° | 120.0° |
| C16 | C15 | S | 119.0° | 120.0° |
| C15 | C16 | H17 | 120.0° | 120.0° |
| C15 | S | N | 107.1° | 107.2° |
| C15 | S | O4 | 105.4° | 106.4° |
| C15 | S | O5 | 105.2° | 106.4° |
| N | S | O4 | 110.4° | 106.4° |
| N | S | O5 | 109.2° | 106.4° |
| S | N | H13 | 109.5° | 120.0° |
| S | N | H14 | 109.5° | 120.0° |
| O4 | S | O5 | 118.8° | 123.2° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H1 | C7 | H3 | 109.4° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H4 | C9 | H6 | 109.4° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.4° | 109.5° |
| H9 | C5 | H11 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.4° |
| H13 | N | H14 | 109.4° | 119.9° |
| H19 | C11 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | O1 | C4 | C3 | 4.0° | 0.0° |
| C5 | O1 | C4 | C6 | 177.1° | 180.0° |
| O1 | C5 | H9 | H10 | 120.0° | 120.0° |
| O1 | C5 | H9 | H11 | 120.0° | 120.0° |
| O1 | C5 | H10 | H11 | 120.0° | 119.9° |
| O1 | C4 | C6 | O2 | 25.6° | 0.0° |
| O1 | C4 | C3 | C6 | 173.0° | 180.0° |
| O1 | C4 | C3 | C2 | 169.4° | 180.0° |
| O1 | C4 | C6 | C8 | 166.5° | 180.0° |
| C4 | O1 | C5 | H9 | 180.0° | 60.0° |
| C4 | O1 | C5 | H10 | 60.0° | 60.1° |
| C4 | O1 | C5 | H11 | 60.0° | 180.0° |
| O1 | C4 | C3 | H12 | 10.6° | 0.1° |
| C7 | O2 | C6 | C4 | 57.0° | 90.0° |
| C7 | O2 | C6 | C8 | 135.0° | 90.0° |
| O2 | C7 | H1 | H2 | 120.0° | 120.0° |
| O2 | C7 | H1 | H3 | 120.0° | 119.9° |
| O2 | C7 | H2 | H3 | 120.0° | 120.0° |
| O | C | C1 | C11 | 127.5° | 120.0° |
| O | C | C1 | H21 | 116.3° | 120.0° |
| O | C | C11 | H21 | 115.7° | 120.0° |
| O | C | C1 | TE | 64.2° | 65.0° |
| O | C | C11 | SE | 176.5° | 65.0° |
| O | C | C1 | H7 | 56.4° | 175.1° |
| O | C | C1 | H8 | 175.1° | 55.0° |
| O | C | C11 | H19 | 63.7° | 175.0° |
| O | C | C11 | H20 | 56.7° | 55.0° |
| C1 | C | C11 | H21 | 115.9° | 120.0° |
| C | C1 | TE | H7 | 120.6° | 120.0° |
| C | C1 | TE | H8 | 120.6° | 120.0° |
| C1 | C | C11 | SE | 48.1° | 175.0° |
| C | C1 | TE | C2 | 156.5° | 180.0° |
| C | C1 | H7 | H8 | 118.0° | 120.0° |
| C1 | C | C11 | H19 | 168.0° | 55.0° |
| C1 | C | C11 | H20 | 71.7° | 65.1° |
| C1 | C | O | H22 | 180.0° | 60.0° |
| C11 | C | C1 | TE | 63.2° | 175.0° |
| C | C11 | SE | H19 | 119.8° | 120.0° |
| C | C11 | SE | H20 | 119.8° | 120.0° |
| C | C11 | SE | C12 | 169.7° | 180.0° |
| C11 | C | C1 | H7 | 176.1° | 55.0° |
| C11 | C | C1 | H8 | 57.4° | 65.0° |
| C | C11 | H19 | H20 | 120.6° | 120.1° |
| C11 | C | O | H22 | 50.5° | 60.0° |
| O2 | C6 | C4 | C3 | 161.0° | 180.0° |
| O2 | C6 | C4 | C8 | 167.9° | 180.0° |
| O2 | C6 | C8 | C10 | 161.1° | 179.9° |
| O2 | C6 | C8 | O3 | 25.0° | 0.3° |
| C6 | O2 | C7 | H1 | 180.0° | 60.0° |
| C6 | O2 | C7 | H2 | 60.0° | 60.0° |
| C6 | O2 | C7 | H3 | 60.0° | 179.9° |
| C4 | C3 | C2 | H12 | 180.0° | 179.9° |
| C3 | C4 | C6 | C8 | 7.0° | 0.0° |
| C4 | C3 | C2 | C10 | 0.0° | 0.0° |
| C4 | C3 | C2 | TE | 177.7° | 180.0° |
| C6 | C4 | C3 | C2 | 3.5° | 0.0° |
| C4 | C6 | C8 | C10 | 7.0° | 0.1° |
| C4 | C6 | C8 | O3 | 166.9° | 179.6° |
| C6 | C4 | C3 | H12 | 176.5° | 179.9° |
| C1 | TE | C2 | C3 | 25.2° | 90.0° |
| C1 | TE | C2 | C10 | 157.0° | 90.1° |
| TE | C1 | H7 | H8 | 118.1° | 120.0° |
| TE | C1 | C | H21 | 179.5° | 55.0° |
| C3 | C2 | C10 | TE | 177.9° | 179.9° |
| C3 | C2 | C10 | C8 | 0.0° | 0.1° |
| C3 | C2 | C10 | H23 | 180.0° | 179.8° |
| C6 | C8 | C10 | C2 | 3.5° | 0.1° |
| C6 | C8 | C10 | O3 | 173.5° | 179.6° |
| C6 | C8 | O3 | C9 | 143.4° | 179.7° |
| C6 | C8 | C10 | H23 | 176.5° | 179.8° |
| C11 | SE | C12 | C13 | 175.0° | 90.0° |
| C11 | SE | C12 | C17 | 7.1° | 89.7° |
| SE | C11 | H19 | H20 | 120.6° | 120.0° |
| SE | C11 | C | H21 | 67.8° | 55.0° |
| SE | C12 | C13 | C17 | 178.0° | 179.7° |
| SE | C12 | C13 | C14 | 177.3° | 180.0° |
| SE | C12 | C17 | C16 | 177.9° | 180.0° |
| SE | C12 | C13 | H16 | 2.7° | 0.0° |
| SE | C12 | C17 | H18 | 2.1° | 0.0° |
| C12 | SE | C11 | H19 | 49.9° | 60.0° |
| C12 | SE | C11 | H20 | 70.5° | 60.0° |
| C2 | C10 | C8 | H23 | 180.0° | 179.9° |
| C2 | C10 | C8 | O3 | 170.0° | 179.7° |
| C10 | C2 | C3 | H12 | 180.0° | 179.9° |
| TE | C2 | C10 | C8 | 177.9° | 179.9° |
| C2 | TE | C1 | H7 | 35.8° | 60.0° |
| C2 | TE | C1 | H8 | 82.9° | 60.0° |
| TE | C2 | C3 | H12 | 2.3° | 0.1° |
| TE | C2 | C10 | H23 | 2.2° | 0.2° |
| C10 | C8 | O3 | C9 | 30.3° | 0.1° |
| C8 | O3 | C9 | H4 | 180.0° | 60.1° |
| C8 | O3 | C9 | H5 | 60.0° | 60.0° |
| C8 | O3 | C9 | H6 | 60.0° | 179.9° |
| O3 | C8 | C10 | H23 | 10.0° | 0.2° |
| C12 | C13 | C14 | H16 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 0.1° | 0.3° |
| C12 | C13 | C14 | C15 | 1.0° | 0.0° |
| C12 | C13 | C14 | H15 | 179.0° | 179.9° |
| C13 | C12 | C17 | H18 | 179.9° | 179.7° |
| C17 | C12 | C13 | C14 | 0.7° | 0.3° |
| C12 | C17 | C16 | H18 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 0.7° | 0.1° |
| C17 | C12 | C13 | H16 | 179.3° | 179.7° |
| C12 | C17 | C16 | H17 | 179.3° | 180.0° |
| O3 | C9 | H4 | H5 | 120.0° | 120.0° |
| O3 | C9 | H4 | H6 | 120.0° | 120.0° |
| O3 | C9 | H5 | H6 | 120.0° | 120.0° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.3° |
| C13 | C14 | C15 | S | 178.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.5° | 0.4° |
| C17 | C16 | C15 | H17 | 180.0° | 179.9° |
| C17 | C16 | C15 | S | 178.8° | 179.9° |
| C14 | C15 | C16 | S | 178.4° | 179.7° |
| C14 | C15 | S | N | 134.8° | 90.0° |
| C14 | C15 | S | O4 | 17.2° | 156.5° |
| C14 | C15 | S | O5 | 109.1° | 23.5° |
| C15 | C14 | C13 | H16 | 179.0° | 180.0° |
| C14 | C15 | C16 | H17 | 179.5° | 179.7° |
| C16 | C15 | S | N | 46.9° | 90.3° |
| C16 | C15 | S | O4 | 164.5° | 23.3° |
| C16 | C15 | S | O5 | 69.2° | 156.2° |
| C16 | C15 | C14 | H15 | 179.6° | 179.8° |
| C15 | C16 | C17 | H18 | 179.3° | 179.9° |
| C15 | S | N | O4 | 114.2° | 113.5° |
| C15 | S | N | O5 | 113.4° | 113.5° |
| C15 | S | O4 | O5 | 117.4° | 122.9° |
| C15 | S | N | H13 | 180.0° | 180.0° |
| C15 | S | N | H14 | 60.0° | 0.0° |
| S | C15 | C14 | H15 | 2.1° | 0.0° |
| S | C15 | C16 | H17 | 1.2° | 0.0° |
| N | S | O4 | O5 | 127.2° | 123.0° |
| S | N | H13 | H14 | 120.0° | 180.0° |
| O4 | S | N | H13 | 65.8° | 66.4° |
| O4 | S | N | H14 | 54.2° | 113.6° |
| O5 | S | N | H13 | 66.6° | 66.5° |
| O5 | S | N | H14 | 173.4° | 113.5° |
| H1 | C7 | H2 | H3 | 119.9° | 120.0° |
| H4 | C9 | H5 | H6 | 120.0° | 120.0° |
| H7 | C1 | C | H21 | 59.9° | 65.0° |
| H8 | C1 | C | H21 | 58.8° | 175.0° |
| H9 | C5 | H10 | H11 | 120.0° | 120.0° |
| H15 | C14 | C13 | H16 | 1.0° | 0.1° |
| H17 | C16 | C17 | H18 | 0.7° | 0.1° |
| H19 | C11 | C | H21 | 52.0° | 64.9° |
| H20 | C11 | C | H21 | 172.4° | 175.0° |
| H21 | C | O | H22 | 64.6° | 179.9° |
