JWM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.43Å | 1.44Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | trip | 1.17Å | 1.18Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | |
| C4 | C5 | trip | 1.17Å | 1.19Å | |
| C5 | C6 | sing | 1.43Å | 1.29Å | |
| C7 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C17 | S | sing | 1.81Å | 1.65Å | |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C12 | sing | 1.48Å | 1.50Å | |
| O1 | C12 | doub | 1.22Å | 1.23Å | |
| C12 | N | sing | 1.35Å | 1.33Å | |
| O2 | S | doub | 1.42Å | 1.44Å | |
| S | O3 | doub | 1.42Å | 1.44Å | |
| S | C14 | sing | 1.81Å | 1.69Å | |
| N | C13 | sing | 1.47Å | 1.45Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C13 | C18 | sing | 1.51Å | 1.52Å | |
| C18 | O4 | doub | 1.21Å | 1.23Å | |
| C18 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | O5 | sing | 1.42Å | 1.41Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| O | H4 | sing | 0.97Å | 0.95Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| O5 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 110.4° | 109.5° |
| O | C | H2 | 109.3° | 109.5° |
| O | C | H3 | 109.3° | 109.5° |
| C | O | H4 | 109.5° | 114.0° |
| C | C1 | C2 | 112.2° | 109.5° |
| C1 | C | H2 | 109.3° | 109.5° |
| C1 | C | H3 | 109.2° | 109.5° |
| C | C1 | H5 | 108.8° | 109.5° |
| C | C1 | H6 | 108.8° | 109.5° |
| C1 | C2 | C3 | 176.0° | 179.9° |
| C2 | C1 | H5 | 108.8° | 109.5° |
| C2 | C1 | H6 | 108.8° | 109.5° |
| C2 | C3 | C4 | 177.2° | 180.0° |
| C3 | C4 | C5 | 172.1° | 180.0° |
| C4 | C5 | C6 | 179.2° | 180.0° |
| C5 | C6 | C7 | 122.7° | 120.0° |
| C5 | C6 | C11 | 117.4° | 120.0° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C7 | C6 | C11 | 119.8° | 120.0° |
| C6 | C7 | H19 | 119.9° | 120.0° |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C8 | C7 | H19 | 119.9° | 120.1° |
| C7 | C8 | H20 | 120.1° | 120.0° |
| C6 | C11 | C10 | 120.0° | 119.9° |
| C6 | C11 | H8 | 120.0° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C8 | C9 | C12 | 120.0° | 120.0° |
| C9 | C8 | H20 | 120.0° | 120.0° |
| C11 | C10 | C9 | 120.3° | 120.0° |
| C11 | C10 | H7 | 119.8° | 120.0° |
| C10 | C11 | H8 | 120.0° | 120.1° |
| C17 | S | O2 | 107.9° | 108.6° |
| C17 | S | O3 | 106.4° | 108.6° |
| C17 | S | C14 | 117.1° | 101.9° |
| S | C17 | H16 | 109.5° | 109.4° |
| S | C17 | H17 | 109.5° | 109.5° |
| S | C17 | H18 | 109.5° | 109.5° |
| C10 | C9 | C12 | 120.3° | 120.0° |
| C9 | C10 | H7 | 119.9° | 120.0° |
| C9 | C12 | O1 | 119.0° | 120.0° |
| C9 | C12 | N | 119.6° | 120.0° |
| O1 | C12 | N | 121.4° | 120.0° |
| C12 | N | C13 | 121.2° | 120.0° |
| C12 | N | H1 | 119.4° | 120.0° |
| O2 | S | O3 | 109.9° | 119.2° |
| O2 | S | C14 | 106.6° | 108.6° |
| O3 | S | C14 | 108.8° | 108.6° |
| S | C14 | C15 | 109.6° | 109.4° |
| S | C14 | C13 | 113.4° | 109.5° |
| S | C14 | C16 | 103.1° | 109.5° |
| N | C13 | C14 | 112.4° | 109.5° |
| N | C13 | C18 | 108.9° | 109.5° |
| C13 | N | H1 | 119.4° | 120.0° |
| N | C13 | H9 | 108.7° | 109.5° |
| C15 | C14 | C13 | 111.5° | 109.5° |
| C15 | C14 | C16 | 109.0° | 109.5° |
| C14 | C15 | H10 | 109.5° | 109.5° |
| C14 | C15 | H11 | 109.5° | 109.5° |
| C14 | C15 | H12 | 109.5° | 109.5° |
| C13 | C14 | C16 | 109.9° | 109.5° |
| C14 | C13 | C18 | 111.2° | 109.5° |
| C14 | C13 | H9 | 107.6° | 109.4° |
| C14 | C16 | H13 | 109.5° | 109.5° |
| C14 | C16 | H14 | 109.5° | 109.4° |
| C14 | C16 | H15 | 109.5° | 109.5° |
| C13 | C18 | O4 | 119.8° | 120.0° |
| C13 | C18 | N1 | 117.7° | 120.0° |
| C18 | C13 | H9 | 107.9° | 109.5° |
| O4 | C18 | N1 | 122.4° | 120.0° |
| C18 | N1 | O5 | 120.2° | 120.0° |
| C18 | N1 | H21 | 119.9° | 120.0° |
| O5 | N1 | H21 | 119.9° | 120.1° |
| N1 | O5 | H22 | 109.5° | 114.0° |
| H2 | C | H3 | 109.4° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H10 | C15 | H11 | 109.5° | 109.4° |
| H10 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.4° | 109.5° |
| H13 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.4° | 109.4° |
| H16 | C17 | H18 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | H2 | 120.2° | 120.0° |
| O | C | C1 | H3 | 120.2° | 120.0° |
| O | C | C1 | C2 | 62.9° | 180.0° |
| O | C | H2 | H3 | 119.6° | 120.0° |
| O | C | C1 | H5 | 57.5° | 60.0° |
| O | C | C1 | H6 | 176.7° | 60.0° |
| C | C1 | C2 | H5 | 120.4° | 120.0° |
| C | C1 | C2 | H6 | 120.4° | 120.0° |
| C | C1 | C2 | C3 | 85.7° | 46.5° |
| C1 | C | H2 | H3 | 119.6° | 120.0° |
| C1 | C | O | H4 | 180.0° | 180.0° |
| C | C1 | H5 | H6 | 118.7° | 120.0° |
| C1 | C2 | C3 | C4 | 178.7° | 158.3° |
| C2 | C1 | C | H2 | 176.9° | 60.0° |
| C2 | C1 | C | H3 | 57.2° | 60.0° |
| C2 | C1 | H5 | H6 | 118.8° | 120.0° |
| C2 | C3 | C4 | C5 | 35.1° | 49.7° |
| C3 | C2 | C1 | H5 | 153.9° | 73.5° |
| C3 | C2 | C1 | H6 | 34.7° | 166.5° |
| C3 | C4 | C5 | C6 | 28.0° | 48.5° |
| C4 | C5 | C6 | C7 | 44.9° | 57.1° |
| C4 | C5 | C6 | C11 | 138.9° | 123.0° |
| C5 | C6 | C7 | C11 | 176.1° | 179.9° |
| C5 | C6 | C7 | C8 | 176.6° | 180.0° |
| C5 | C6 | C11 | C10 | 176.5° | 179.9° |
| C5 | C6 | C11 | H8 | 3.5° | 0.1° |
| C5 | C6 | C7 | H19 | 3.4° | 0.2° |
| C6 | C7 | C8 | H19 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 0.6° | 0.4° |
| C7 | C6 | C11 | C10 | 0.2° | 0.1° |
| C7 | C6 | C11 | H8 | 179.8° | 180.0° |
| C6 | C7 | C8 | H20 | 179.4° | 180.0° |
| C8 | C7 | C6 | C11 | 0.5° | 0.1° |
| C7 | C8 | C9 | H20 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.3° | 0.6° |
| C7 | C8 | C9 | C12 | 179.3° | 180.0° |
| C6 | C11 | C10 | H8 | 180.0° | 180.0° |
| C6 | C11 | C10 | C9 | 0.1° | 0.3° |
| C6 | C11 | C10 | H7 | 180.0° | 180.0° |
| C11 | C6 | C7 | H19 | 179.5° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 0.5° |
| C8 | C9 | C10 | C12 | 179.6° | 179.4° |
| C8 | C9 | C12 | O1 | 24.8° | 0.1° |
| C8 | C9 | C12 | N | 155.2° | 180.0° |
| C8 | C9 | C10 | H7 | 180.0° | 179.7° |
| C9 | C8 | C7 | H19 | 179.5° | 179.8° |
| C11 | C10 | C9 | H7 | 180.0° | 179.7° |
| C11 | C10 | C9 | C12 | 179.6° | 179.9° |
| C17 | S | O2 | O3 | 115.6° | 125.0° |
| C17 | S | O2 | C14 | 126.6° | 110.1° |
| C17 | S | O3 | C14 | 127.0° | 110.1° |
| C17 | S | C14 | C15 | 72.1° | 65.1° |
| C17 | S | C14 | C13 | 53.2° | 174.9° |
| C17 | S | C14 | C16 | 172.0° | 54.9° |
| S | C17 | H16 | H17 | 120.0° | 119.9° |
| S | C17 | H16 | H18 | 120.0° | 120.0° |
| S | C17 | H17 | H18 | 120.0° | 120.1° |
| C10 | C9 | C12 | O1 | 154.8° | 179.5° |
| C10 | C9 | C12 | N | 25.2° | 0.6° |
| C9 | C10 | C11 | H8 | 180.0° | 179.7° |
| C10 | C9 | C8 | H20 | 179.7° | 179.7° |
| C9 | C12 | O1 | N | 179.9° | 179.9° |
| C9 | C12 | N | C13 | 169.2° | 180.0° |
| C9 | C12 | N | H1 | 10.8° | 0.3° |
| C12 | C9 | C10 | H7 | 0.4° | 0.3° |
| C12 | C9 | C8 | H20 | 0.7° | 0.3° |
| O1 | C12 | N | C13 | 10.9° | 0.0° |
| O1 | C12 | N | H1 | 169.1° | 179.6° |
| C12 | N | C13 | H1 | 180.0° | 179.7° |
| C12 | N | C13 | C14 | 108.1° | 154.7° |
| C12 | N | C13 | C18 | 128.3° | 85.3° |
| C12 | N | C13 | H9 | 11.0° | 34.8° |
| O2 | S | O3 | C14 | 116.4° | 125.0° |
| O2 | S | C14 | C15 | 48.8° | 179.6° |
| O2 | S | C14 | C13 | 174.1° | 60.4° |
| O2 | S | C14 | C16 | 67.1° | 59.5° |
| O2 | S | C17 | H16 | 180.0° | 65.5° |
| O2 | S | C17 | H17 | 60.0° | 174.6° |
| O2 | S | C17 | H18 | 60.0° | 54.5° |
| O3 | S | C14 | C15 | 167.3° | 49.4° |
| O3 | S | C14 | C13 | 67.5° | 70.6° |
| O3 | S | C14 | C16 | 51.3° | 169.4° |
| O3 | S | C17 | H16 | 62.2° | 65.5° |
| O3 | S | C17 | H17 | 177.9° | 54.4° |
| O3 | S | C17 | H18 | 57.9° | 174.5° |
| S | C14 | C13 | N | 80.7° | 60.5° |
| S | C14 | C15 | C13 | 126.4° | 120.0° |
| S | C14 | C15 | C16 | 112.2° | 120.0° |
| S | C14 | C13 | C16 | 114.8° | 120.0° |
| S | C14 | C13 | C18 | 156.9° | 179.5° |
| S | C14 | C13 | H9 | 39.0° | 59.5° |
| S | C14 | C15 | H10 | 180.0° | 180.0° |
| S | C14 | C15 | H11 | 60.0° | 60.1° |
| S | C14 | C15 | H12 | 60.0° | 60.0° |
| S | C14 | C16 | H13 | 180.0° | 60.0° |
| S | C14 | C16 | H14 | 60.0° | 60.0° |
| S | C14 | C16 | H15 | 60.0° | 180.0° |
| C14 | S | C17 | H16 | 59.8° | 180.0° |
| C14 | S | C17 | H17 | 60.2° | 60.1° |
| C14 | S | C17 | H18 | 179.8° | 60.0° |
| N | C13 | C14 | C15 | 43.5° | 59.5° |
| N | C13 | C14 | C18 | 122.4° | 120.0° |
| N | C13 | C14 | H9 | 119.7° | 120.0° |
| N | C13 | C14 | C16 | 164.5° | 179.5° |
| N | C13 | C18 | H9 | 117.8° | 120.1° |
| N | C13 | C18 | O4 | 54.2° | 26.3° |
| N | C13 | C18 | N1 | 123.9° | 153.8° |
| C15 | C14 | C13 | C16 | 121.0° | 120.0° |
| C15 | C14 | C13 | C18 | 78.9° | 60.5° |
| C15 | C14 | C13 | H9 | 163.2° | 179.5° |
| C14 | C15 | H10 | H11 | 120.0° | 120.0° |
| C14 | C15 | H10 | H12 | 120.0° | 120.0° |
| C14 | C15 | H11 | H12 | 120.0° | 120.1° |
| C15 | C14 | C16 | H13 | 63.6° | 180.0° |
| C15 | C14 | C16 | H14 | 176.4° | 60.0° |
| C15 | C14 | C16 | H15 | 56.4° | 60.0° |
| C14 | C13 | C18 | H9 | 117.8° | 120.0° |
| C14 | C13 | C18 | O4 | 70.2° | 93.7° |
| C14 | C13 | C18 | N1 | 111.7° | 86.2° |
| C14 | C13 | N | H1 | 72.0° | 24.9° |
| C13 | C14 | C15 | H10 | 53.6° | 60.0° |
| C13 | C14 | C15 | H11 | 173.7° | 180.0° |
| C13 | C14 | C15 | H12 | 66.3° | 60.0° |
| C13 | C14 | C16 | H13 | 58.8° | 60.0° |
| C13 | C14 | C16 | H14 | 61.2° | 180.0° |
| C13 | C14 | C16 | H15 | 178.8° | 60.1° |
| C16 | C14 | C13 | C18 | 42.1° | 59.5° |
| C16 | C14 | C13 | H9 | 75.9° | 60.5° |
| C16 | C14 | C15 | H10 | 67.8° | 60.0° |
| C16 | C14 | C15 | H11 | 52.2° | 60.0° |
| C16 | C14 | C15 | H12 | 172.2° | 180.0° |
| C14 | C16 | H13 | H14 | 120.0° | 120.0° |
| C14 | C16 | H13 | H15 | 120.0° | 120.0° |
| C14 | C16 | H14 | H15 | 120.0° | 120.0° |
| C13 | C18 | O4 | N1 | 178.1° | 180.0° |
| C13 | C18 | N1 | O5 | 175.7° | 175.2° |
| C18 | C13 | N | H1 | 51.7° | 95.0° |
| C13 | C18 | N1 | H21 | 4.3° | 4.7° |
| O4 | C18 | N1 | O5 | 6.1° | 4.7° |
| O4 | C18 | C13 | H9 | 172.1° | 146.3° |
| O4 | C18 | N1 | H21 | 173.9° | 175.3° |
| C18 | N1 | O5 | H21 | 180.0° | 180.0° |
| N1 | C18 | C13 | H9 | 6.1° | 33.7° |
| C18 | N1 | O5 | H22 | 2.8° | 180.0° |
| H1 | N | C13 | H9 | 169.0° | 144.9° |
| H2 | C | O | H4 | 59.8° | 60.0° |
| H2 | C | C1 | H5 | 62.7° | 180.0° |
| H2 | C | C1 | H6 | 56.5° | 60.1° |
| H3 | C | O | H4 | 59.9° | 60.0° |
| H3 | C | C1 | H5 | 177.6° | 60.1° |
| H3 | C | C1 | H6 | 63.2° | 180.0° |
| H7 | C10 | C11 | H8 | 0.0° | 0.0° |
| H10 | C15 | H11 | H12 | 120.0° | 120.0° |
| H13 | C16 | H14 | H15 | 120.0° | 120.1° |
| H16 | C17 | H17 | H18 | 120.0° | 120.0° |
| H19 | C7 | C8 | H20 | 0.5° | 0.1° |
| H21 | N1 | O5 | H22 | 177.2° | 0.1° |
