LZW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.38Å | |
| C1 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.55Å | 1.48Å | |
| C11 | C7 | sing | 1.51Å | 1.55Å | |
| C | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.55Å | 1.36Å | |
| C2 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | doub | 1.34Å | 1.58Å | |
| C9 | C8 | sing | 1.50Å | 1.51Å | |
| C6 | N | sing | 1.47Å | 1.44Å | |
| C8 | C12 | sing | 1.48Å | 1.53Å | |
| N | C13 | sing | 1.39Å | 1.42Å | |
| C12 | C13 | doub | 1.41Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | S | sing | 1.76Å | 1.79Å | |
| O2 | S | doub | 1.42Å | 1.45Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| S | N1 | sing | 1.66Å | 1.69Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| O | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 119.0° | 120.1° |
| O | C | C3 | 121.4° | 120.0° |
| C | O | H18 | 109.5° | 113.9° |
| C | C1 | C2 | 119.9° | 120.0° |
| C1 | C | C3 | 119.6° | 119.9° |
| C | C1 | H16 | 120.1° | 120.0° |
| C1 | C2 | C5 | 121.2° | 120.0° |
| C1 | C2 | H15 | 119.4° | 120.0° |
| C2 | C1 | H16 | 120.1° | 120.0° |
| C10 | C11 | C7 | 104.2° | 104.9° |
| C11 | C10 | C9 | 113.0° | 101.8° |
| C11 | C10 | H7 | 108.6° | 111.0° |
| C11 | C10 | H8 | 108.6° | 111.0° |
| C10 | C11 | H9 | 110.8° | 110.4° |
| C10 | C11 | H10 | 110.8° | 110.4° |
| C11 | C7 | C6 | 135.8° | 127.2° |
| C11 | C7 | C8 | 106.9° | 110.5° |
| C7 | C11 | H9 | 110.8° | 110.3° |
| C7 | C11 | H10 | 110.8° | 110.3° |
| C | C3 | C4 | 120.0° | 119.9° |
| C | C3 | H17 | 120.0° | 120.1° |
| C10 | C9 | C8 | 112.4° | 105.0° |
| C10 | C9 | H5 | 108.8° | 110.3° |
| C10 | C9 | H6 | 108.7° | 110.4° |
| C9 | C10 | H7 | 108.6° | 111.0° |
| C9 | C10 | H8 | 108.6° | 110.9° |
| C2 | C5 | C4 | 118.4° | 120.1° |
| C2 | C5 | C6 | 119.6° | 119.9° |
| C5 | C2 | H15 | 119.4° | 120.0° |
| C3 | C4 | C5 | 120.9° | 120.0° |
| C3 | C4 | H1 | 119.5° | 120.0° |
| C4 | C3 | H17 | 120.0° | 120.0° |
| C4 | C5 | C6 | 121.9° | 119.9° |
| C5 | C4 | H1 | 119.5° | 120.0° |
| C5 | C6 | C7 | 118.1° | 109.6° |
| C5 | C6 | N | 116.9° | 109.5° |
| C5 | C6 | H2 | 102.1° | 109.6° |
| C6 | C7 | C8 | 117.3° | 122.3° |
| C7 | C6 | N | 111.9° | 108.9° |
| C7 | C6 | H2 | 101.9° | 109.7° |
| C7 | C8 | C9 | 102.2° | 110.9° |
| C7 | C8 | C12 | 113.6° | 120.9° |
| C9 | C8 | C12 | 144.0° | 128.2° |
| C8 | C9 | H5 | 108.7° | 110.3° |
| C8 | C9 | H6 | 108.7° | 110.3° |
| C6 | N | C13 | 109.8° | 120.5° |
| N | C6 | H2 | 102.6° | 109.5° |
| C6 | N | H13 | 109.4° | 119.7° |
| C8 | C12 | C13 | 118.8° | 117.1° |
| C8 | C12 | C17 | 120.6° | 122.5° |
| N | C13 | C12 | 118.2° | 119.3° |
| N | C13 | C14 | 120.6° | 121.3° |
| C13 | N | H13 | 109.4° | 119.7° |
| C13 | C12 | C17 | 118.2° | 120.4° |
| C12 | C13 | C14 | 120.5° | 119.4° |
| C12 | C17 | C16 | 119.8° | 119.5° |
| C12 | C17 | H14 | 120.1° | 120.2° |
| C13 | C14 | C15 | 121.3° | 119.8° |
| C13 | C14 | H11 | 119.3° | 120.1° |
| C17 | C16 | C15 | 120.1° | 120.3° |
| C17 | C16 | S | 125.3° | 119.9° |
| C16 | C17 | H14 | 120.1° | 120.3° |
| C14 | C15 | C16 | 119.8° | 120.6° |
| C15 | C14 | H11 | 119.3° | 120.0° |
| C14 | C15 | H12 | 120.1° | 119.7° |
| C15 | C16 | S | 114.5° | 119.8° |
| C16 | C15 | H12 | 120.1° | 119.7° |
| C16 | S | O2 | 108.0° | 106.4° |
| C16 | S | O1 | 104.1° | 106.4° |
| C16 | S | N1 | 107.8° | 107.2° |
| O2 | S | O1 | 120.5° | 123.1° |
| O2 | S | N1 | 108.1° | 106.4° |
| O1 | S | N1 | 107.8° | 106.4° |
| S | N1 | H3 | 109.5° | 120.0° |
| S | N1 | H4 | 109.5° | 119.9° |
| H3 | N1 | H4 | 109.5° | 120.1° |
| H5 | C9 | H6 | 109.5° | 110.4° |
| H7 | C10 | H8 | 109.5° | 110.9° |
| H9 | C11 | H10 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C3 | 179.5° | 179.8° |
| O | C | C1 | C2 | 179.9° | 180.0° |
| O | C | C3 | C4 | 179.6° | 179.7° |
| O | C | C1 | H16 | 0.2° | 0.2° |
| O | C | C3 | H17 | 0.4° | 0.1° |
| C | C1 | C2 | H16 | 180.0° | 179.8° |
| C | C1 | C2 | C5 | 0.3° | 0.1° |
| C1 | C | C3 | C4 | 0.1° | 0.5° |
| C | C1 | C2 | H15 | 179.7° | 180.0° |
| C1 | C | C3 | H17 | 179.8° | 179.7° |
| C1 | C | O | H18 | 180.0° | 90.0° |
| C2 | C1 | C | C3 | 0.4° | 0.2° |
| C1 | C2 | C5 | H15 | 180.0° | 179.9° |
| C1 | C2 | C5 | C4 | 0.1° | 0.1° |
| C1 | C2 | C5 | C6 | 178.0° | 180.0° |
| C10 | C11 | C7 | H9 | 119.1° | 118.9° |
| C10 | C11 | C7 | H10 | 119.2° | 118.9° |
| C11 | C10 | C9 | H7 | 120.5° | 118.2° |
| C11 | C10 | C9 | H8 | 120.5° | 118.1° |
| C10 | C11 | C7 | C6 | 170.8° | 162.7° |
| C10 | C11 | C7 | C8 | 11.7° | 17.1° |
| C11 | C10 | C9 | C8 | 1.8° | 24.4° |
| C11 | C10 | C9 | H5 | 118.6° | 143.2° |
| C11 | C10 | C9 | H6 | 122.2° | 94.5° |
| C11 | C10 | H7 | H8 | 118.4° | 123.9° |
| C10 | C11 | H9 | H10 | 122.5° | 122.3° |
| C7 | C11 | C10 | C9 | 8.7° | 24.9° |
| C11 | C7 | C6 | C5 | 74.6° | 84.6° |
| C11 | C7 | C6 | C8 | 177.3° | 179.8° |
| C11 | C7 | C8 | C9 | 10.6° | 1.0° |
| C11 | C7 | C6 | N | 145.2° | 155.5° |
| C11 | C7 | C8 | C12 | 173.6° | 178.9° |
| C11 | C7 | C6 | H2 | 36.3° | 35.7° |
| C7 | C11 | C10 | H7 | 129.2° | 93.2° |
| C7 | C11 | C10 | H8 | 111.8° | 143.0° |
| C7 | C11 | H9 | H10 | 122.5° | 122.2° |
| C | C3 | C4 | H17 | 180.0° | 179.8° |
| C | C3 | C4 | C5 | 0.2° | 0.5° |
| C | C3 | C4 | H1 | 179.8° | 179.8° |
| C3 | C | C1 | H16 | 179.6° | 180.0° |
| C3 | C | O | H18 | 0.5° | 89.8° |
| C10 | C9 | C8 | C7 | 5.7° | 15.6° |
| C10 | C9 | C8 | H5 | 120.5° | 118.8° |
| C10 | C9 | C8 | H6 | 120.4° | 119.0° |
| C10 | C9 | C8 | C12 | 179.2° | 164.6° |
| C10 | C9 | H5 | H6 | 118.7° | 122.3° |
| C9 | C10 | H7 | H8 | 118.4° | 123.7° |
| C9 | C10 | C11 | H9 | 127.8° | 93.9° |
| C9 | C10 | C11 | H10 | 110.5° | 143.7° |
| C2 | C5 | C4 | C3 | 0.3° | 0.2° |
| C2 | C5 | C4 | C6 | 177.9° | 179.9° |
| C2 | C5 | C6 | C7 | 1.5° | 79.3° |
| C2 | C5 | C6 | N | 136.7° | 40.1° |
| C2 | C5 | C4 | H1 | 179.7° | 179.9° |
| C2 | C5 | C6 | H2 | 112.2° | 160.3° |
| C5 | C2 | C1 | H16 | 179.7° | 179.7° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 178.2° | 179.7° |
| C4 | C5 | C6 | C7 | 179.4° | 100.6° |
| C4 | C5 | C6 | N | 41.2° | 140.0° |
| C4 | C5 | C6 | H2 | 69.9° | 19.8° |
| C4 | C5 | C2 | H15 | 179.9° | 180.0° |
| C5 | C4 | C3 | H17 | 179.8° | 179.7° |
| C5 | C6 | C7 | N | 140.2° | 119.8° |
| C5 | C6 | C7 | H2 | 110.9° | 120.3° |
| C5 | C6 | C7 | C8 | 108.1° | 95.2° |
| C5 | C6 | N | H2 | 110.8° | 120.2° |
| C5 | C6 | N | C13 | 81.8° | 80.7° |
| C6 | C5 | C4 | H1 | 1.7° | 0.0° |
| C5 | C6 | N | H13 | 38.2° | 99.3° |
| C6 | C5 | C2 | H15 | 1.9° | 0.1° |
| C6 | C7 | C8 | C9 | 171.4° | 178.9° |
| C7 | C6 | N | H2 | 108.5° | 119.9° |
| C6 | C7 | C8 | C12 | 4.5° | 1.3° |
| C7 | C6 | N | C13 | 58.8° | 39.2° |
| C6 | C7 | C11 | H9 | 51.6° | 78.4° |
| C6 | C7 | C11 | H10 | 70.0° | 43.9° |
| C7 | C6 | N | H13 | 178.9° | 140.8° |
| C7 | C8 | C9 | C12 | 173.5° | 179.8° |
| C8 | C7 | C6 | N | 32.1° | 24.6° |
| C7 | C8 | C12 | C13 | 3.8° | 11.1° |
| C7 | C8 | C12 | C17 | 165.7° | 168.8° |
| C8 | C7 | C6 | H2 | 141.0° | 144.5° |
| C7 | C8 | C9 | H5 | 126.2° | 134.4° |
| C7 | C8 | C9 | H6 | 114.7° | 103.4° |
| C8 | C7 | C11 | H9 | 130.9° | 101.8° |
| C8 | C7 | C11 | H10 | 107.5° | 136.0° |
| C9 | C8 | C12 | C13 | 169.3° | 168.7° |
| C9 | C8 | C12 | C17 | 7.3° | 11.4° |
| C8 | C9 | H5 | H6 | 118.7° | 122.2° |
| C8 | C9 | C10 | H7 | 122.3° | 93.8° |
| C8 | C9 | C10 | H8 | 118.7° | 142.5° |
| C6 | N | C13 | H13 | 120.1° | 180.0° |
| C6 | N | C13 | C12 | 62.0° | 30.2° |
| C6 | N | C13 | C14 | 127.8° | 151.5° |
| C8 | C12 | C13 | N | 32.8° | 3.1° |
| C8 | C12 | C13 | C17 | 162.4° | 179.9° |
| C8 | C12 | C13 | C14 | 157.0° | 178.6° |
| C8 | C12 | C17 | C16 | 155.3° | 179.1° |
| C12 | C8 | C9 | H5 | 60.4° | 45.8° |
| C12 | C8 | C9 | H6 | 58.8° | 76.4° |
| C8 | C12 | C17 | H14 | 24.7° | 0.9° |
| N | C13 | C12 | C14 | 170.2° | 178.3° |
| N | C13 | C12 | C17 | 164.8° | 177.1° |
| N | C13 | C14 | C15 | 167.9° | 177.4° |
| C13 | N | C6 | H2 | 167.4° | 159.1° |
| N | C13 | C14 | H11 | 12.1° | 2.6° |
| C13 | C12 | C17 | C16 | 6.7° | 0.8° |
| C12 | C13 | C14 | C15 | 2.1° | 0.9° |
| C12 | C13 | C14 | H11 | 177.9° | 179.1° |
| C12 | C13 | N | H13 | 177.9° | 149.8° |
| C13 | C12 | C17 | H14 | 173.3° | 179.2° |
| C17 | C12 | C13 | C14 | 5.4° | 1.3° |
| C12 | C17 | C16 | H14 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 4.8° | 0.1° |
| C12 | C17 | C16 | S | 170.4° | 179.9° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C14 | C13 | N | H13 | 7.7° | 28.5° |
| C17 | C16 | C15 | C14 | 1.4° | 0.5° |
| C17 | C16 | C15 | S | 175.7° | 180.0° |
| C17 | C16 | S | O2 | 14.1° | 156.4° |
| C17 | C16 | S | O1 | 143.3° | 23.5° |
| C17 | C16 | S | N1 | 102.4° | 90.0° |
| C17 | C16 | C15 | H12 | 178.7° | 179.5° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C14 | C15 | C16 | S | 174.4° | 179.5° |
| C15 | C16 | S | O2 | 161.3° | 23.6° |
| C15 | C16 | S | O1 | 32.1° | 156.4° |
| C15 | C16 | S | N1 | 82.2° | 90.0° |
| C16 | C15 | C14 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | H14 | 175.2° | 179.9° |
| C16 | S | O2 | O1 | 119.2° | 122.9° |
| C16 | S | O2 | N1 | 116.3° | 114.1° |
| C16 | S | O1 | N1 | 114.3° | 114.1° |
| C16 | S | N1 | H3 | 180.0° | 0.0° |
| C16 | S | N1 | H4 | 60.0° | 180.0° |
| S | C16 | C15 | H12 | 5.6° | 0.5° |
| S | C16 | C17 | H14 | 9.5° | 0.1° |
| O2 | S | O1 | N1 | 124.6° | 123.0° |
| O2 | S | N1 | H3 | 63.5° | 113.5° |
| O2 | S | N1 | H4 | 176.4° | 66.4° |
| O1 | S | N1 | H3 | 68.2° | 113.5° |
| O1 | S | N1 | H4 | 51.9° | 66.5° |
| S | N1 | H3 | H4 | 120.0° | 180.0° |
| H1 | C4 | C3 | H17 | 0.2° | 0.0° |
| H2 | C6 | N | H13 | 72.6° | 20.9° |
| H5 | C9 | C10 | H7 | 1.9° | 25.1° |
| H5 | C9 | C10 | H8 | 120.9° | 98.6° |
| H6 | C9 | C10 | H7 | 117.3° | 147.4° |
| H6 | C9 | C10 | H8 | 1.7° | 23.6° |
| H7 | C10 | C11 | H9 | 111.6° | 147.9° |
| H7 | C10 | C11 | H10 | 10.0° | 25.6° |
| H8 | C10 | C11 | H9 | 7.3° | 24.1° |
| H8 | C10 | C11 | H10 | 129.0° | 98.2° |
| H11 | C14 | C15 | H12 | 0.0° | 0.1° |
| H15 | C2 | C1 | H16 | 0.2° | 0.2° |
