CTM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.30Å | 1.32Å | Aromatic |
| N1 | C4 | sing | 1.31Å | 1.37Å | Aromatic |
| C2 | S3 | sing | 1.76Å | 1.74Å | Aromatic |
| C2 | C9 | sing | 1.48Å | 1.46Å | Aromatic |
| S3 | C5 | sing | 1.76Å | 1.74Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.37Å | Aromatic |
| C4 | C17 | sing | 1.51Å | 1.52Å | |
| C6 | C11 | sing | 1.51Å | 1.49Å | |
| C6 | O13 | doub | 1.21Å | 1.23Å | |
| C6 | O20 | sing | 1.34Å | 1.35Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C27 | sing | 1.51Å | 1.50Å | |
| C11 | O26 | sing | 1.43Å | 1.43Å | |
| C12 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | O19 | sing | 1.43Å | 1.41Å | |
| C18 | O19 | sing | 1.36Å | 1.36Å | |
| C18 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | CL25 | sing | 1.74Å | 1.77Å | |
| O26 | C28 | sing | 1.43Å | 1.43Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C4 | 110.8° | 117.1° |
| N1 | C2 | S3 | 115.6° | 109.1° |
| N1 | C2 | C9 | 127.7° | 125.5° |
| N1 | C4 | C5 | 114.6° | 115.9° |
| N1 | C4 | C17 | 124.9° | 122.1° |
| S3 | C2 | C9 | 116.7° | 125.5° |
| C2 | S3 | C5 | 87.6° | 89.8° |
| C2 | C9 | C15 | 118.5° | 120.2° |
| C2 | C9 | C16 | 122.3° | 120.1° |
| S3 | C5 | C4 | 111.4° | 108.2° |
| S3 | C5 | H5 | 124.3° | 125.9° |
| C5 | C4 | C17 | 120.5° | 122.1° |
| C4 | C5 | H5 | 124.3° | 125.9° |
| C4 | C17 | O19 | 98.3° | 109.5° |
| C4 | C17 | H17 | 113.4° | 109.5° |
| C4 | C17 | H17A | 115.7° | 109.5° |
| C11 | C6 | O13 | 123.2° | 120.0° |
| C11 | C6 | O20 | 116.0° | 120.0° |
| C6 | C11 | C8 | 113.6° | 109.5° |
| C6 | C11 | O26 | 107.5° | 109.5° |
| C6 | C11 | H11 | 108.9° | 109.5° |
| O13 | C6 | O20 | 120.8° | 120.1° |
| C6 | O20 | HO20 | 109.5° | 117.0° |
| C8 | C7 | C10 | 120.6° | 119.9° |
| C8 | C7 | C14 | 118.6° | 120.0° |
| C7 | C8 | C11 | 104.2° | 109.4° |
| C7 | C8 | H8 | 111.3° | 109.5° |
| C7 | C8 | H8A | 112.4° | 109.4° |
| C10 | C7 | C14 | 120.7° | 120.1° |
| C7 | C10 | C12 | 119.9° | 120.1° |
| C7 | C10 | C27 | 121.6° | 120.0° |
| C7 | C14 | C22 | 120.0° | 120.1° |
| C7 | C14 | H14 | 120.0° | 120.0° |
| C8 | C11 | O26 | 112.0° | 109.5° |
| C11 | C8 | H8 | 111.3° | 109.5° |
| C11 | C8 | H8A | 112.4° | 109.5° |
| C8 | C11 | H11 | 104.2° | 109.5° |
| C15 | C9 | C16 | 119.2° | 119.7° |
| C9 | C15 | C23 | 120.9° | 119.9° |
| C9 | C15 | H15 | 119.6° | 120.0° |
| C9 | C16 | C24 | 119.9° | 119.9° |
| C9 | C16 | H16 | 120.1° | 120.0° |
| C12 | C10 | C27 | 118.5° | 120.0° |
| C10 | C12 | C18 | 118.3° | 119.9° |
| C10 | C12 | H12 | 120.9° | 120.0° |
| C10 | C27 | H27 | 109.5° | 109.4° |
| C10 | C27 | H27A | 109.4° | 109.5° |
| C10 | C27 | H27B | 109.5° | 109.5° |
| C11 | O26 | C28 | 109.0° | 114.0° |
| O26 | C11 | H11 | 110.7° | 109.4° |
| C12 | C18 | O19 | 115.7° | 120.0° |
| C12 | C18 | C22 | 123.3° | 119.9° |
| C18 | C12 | H12 | 120.9° | 120.1° |
| C14 | C22 | C18 | 117.8° | 119.9° |
| C22 | C14 | H14 | 120.0° | 119.9° |
| C14 | C22 | H22 | 121.1° | 120.1° |
| C15 | C23 | C21 | 119.4° | 120.1° |
| C23 | C15 | H15 | 119.5° | 120.1° |
| C15 | C23 | H23 | 120.3° | 119.9° |
| C16 | C24 | C21 | 120.3° | 120.1° |
| C24 | C16 | H16 | 120.0° | 120.1° |
| C16 | C24 | H24 | 119.9° | 120.0° |
| C17 | O19 | C18 | 119.9° | 117.0° |
| O19 | C17 | H17 | 113.4° | 109.5° |
| O19 | C17 | H17A | 115.7° | 109.5° |
| O19 | C18 | C22 | 120.9° | 120.0° |
| C18 | C22 | H22 | 121.1° | 120.0° |
| C23 | C21 | C24 | 120.3° | 120.2° |
| C23 | C21 | CL25 | 119.6° | 119.9° |
| C21 | C23 | H23 | 120.3° | 119.9° |
| C24 | C21 | CL25 | 120.1° | 119.9° |
| C21 | C24 | H24 | 119.9° | 119.9° |
| O26 | C28 | C29 | 109.6° | 109.4° |
| O26 | C28 | H28 | 109.4° | 109.5° |
| O26 | C28 | H28A | 109.4° | 109.5° |
| C29 | C28 | H28 | 109.4° | 109.5° |
| C29 | C28 | H28A | 109.4° | 109.4° |
| C28 | C29 | H29 | 109.5° | 109.5° |
| C28 | C29 | H29A | 109.4° | 109.5° |
| C28 | C29 | H29B | 109.5° | 109.4° |
| H8 | C8 | H8A | 105.5° | 109.5° |
| H17 | C17 | H17A | 101.2° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.4° |
| H27 | C27 | H27B | 109.5° | 109.4° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| H28 | C28 | H28A | 109.6° | 109.5° |
| H29 | C29 | H29A | 109.5° | 109.5° |
| H29 | C29 | H29B | 109.4° | 109.5° |
| H29A | C29 | H29B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | S3 | C9 | 179.3° | 180.0° |
| N1 | C2 | S3 | C5 | 0.0° | 0.0° |
| C2 | N1 | C4 | C5 | 0.4° | 0.1° |
| C2 | N1 | C4 | C17 | 180.0° | 180.0° |
| N1 | C2 | C9 | C15 | 179.8° | 180.0° |
| N1 | C2 | C9 | C16 | 0.2° | 0.3° |
| C4 | N1 | C2 | S3 | 0.2° | 0.0° |
| C4 | N1 | C2 | C9 | 179.0° | 180.0° |
| N1 | C4 | C5 | S3 | 0.4° | 0.1° |
| N1 | C4 | C5 | C17 | 179.6° | 179.9° |
| N1 | C4 | C17 | O19 | 161.2° | 179.9° |
| N1 | C4 | C5 | H5 | 179.5° | 180.0° |
| N1 | C4 | C17 | H17 | 41.2° | 60.0° |
| N1 | C4 | C17 | H17A | 75.1° | 60.1° |
| C2 | S3 | C5 | C4 | 0.3° | 0.0° |
| S3 | C2 | C9 | C15 | 0.6° | 0.0° |
| S3 | C2 | C9 | C16 | 179.0° | 179.7° |
| C2 | S3 | C5 | H5 | 179.7° | 180.0° |
| C9 | C2 | S3 | C5 | 179.3° | 180.0° |
| C2 | C9 | C15 | C16 | 179.6° | 179.7° |
| C2 | C9 | C15 | C23 | 179.7° | 179.9° |
| C2 | C9 | C16 | C24 | 179.8° | 180.0° |
| C2 | C9 | C15 | H15 | 0.3° | 0.1° |
| C2 | C9 | C16 | H16 | 0.2° | 0.0° |
| S3 | C5 | C4 | H5 | 180.0° | 179.9° |
| S3 | C5 | C4 | C17 | 180.0° | 180.0° |
| C5 | C4 | C17 | O19 | 18.4° | 0.0° |
| C5 | C4 | C17 | H17 | 138.4° | 120.0° |
| C5 | C4 | C17 | H17A | 105.4° | 120.0° |
| C4 | C17 | O19 | H17 | 120.0° | 120.0° |
| C4 | C17 | O19 | H17A | 123.7° | 120.0° |
| C4 | C17 | O19 | C18 | 120.8° | 180.0° |
| C17 | C4 | C5 | H5 | 0.1° | 0.1° |
| C4 | C17 | H17 | H17A | 124.5° | 120.0° |
| C11 | C6 | O13 | O20 | 179.4° | 180.0° |
| C6 | C11 | C8 | C7 | 170.5° | 174.7° |
| C6 | C11 | C8 | O26 | 121.9° | 120.0° |
| C6 | C11 | C8 | H11 | 118.4° | 120.0° |
| C6 | C11 | O26 | H11 | 118.8° | 119.9° |
| C6 | C11 | O26 | C28 | 54.2° | 90.0° |
| C6 | C11 | C8 | H8 | 50.5° | 54.7° |
| C6 | C11 | C8 | H8A | 67.6° | 65.3° |
| C11 | C6 | O20 | HO20 | 179.5° | 180.0° |
| O13 | C6 | C11 | C8 | 94.6° | 115.0° |
| O13 | C6 | C11 | O26 | 29.8° | 5.0° |
| O13 | C6 | C11 | H11 | 149.8° | 125.0° |
| O13 | C6 | O20 | HO20 | 0.0° | 0.0° |
| O20 | C6 | C11 | C8 | 85.9° | 64.9° |
| O20 | C6 | C11 | O26 | 149.7° | 175.0° |
| O20 | C6 | C11 | H11 | 29.7° | 55.1° |
| C8 | C7 | C10 | C14 | 178.4° | 179.8° |
| C7 | C8 | C11 | H8 | 120.0° | 120.0° |
| C7 | C8 | C11 | H8A | 122.0° | 119.9° |
| C8 | C7 | C10 | C12 | 179.6° | 179.9° |
| C8 | C7 | C10 | C27 | 1.6° | 0.0° |
| C7 | C8 | C11 | O26 | 67.6° | 65.2° |
| C8 | C7 | C14 | C22 | 179.6° | 180.0° |
| C7 | C8 | H8 | H8A | 122.1° | 120.0° |
| C7 | C8 | C11 | H11 | 52.1° | 54.7° |
| C8 | C7 | C14 | H14 | 0.4° | 0.1° |
| C10 | C7 | C8 | C11 | 98.0° | 81.0° |
| C7 | C10 | C12 | C27 | 178.9° | 179.9° |
| C7 | C10 | C12 | C18 | 0.6° | 0.0° |
| C10 | C7 | C14 | C22 | 1.2° | 0.2° |
| C10 | C7 | C8 | H8 | 142.0° | 39.0° |
| C10 | C7 | C8 | H8A | 24.0° | 159.0° |
| C7 | C10 | C12 | H12 | 179.4° | 180.0° |
| C10 | C7 | C14 | H14 | 178.8° | 179.7° |
| C7 | C10 | C27 | H27 | 148.8° | 84.3° |
| C7 | C10 | C27 | H27A | 28.8° | 155.8° |
| C7 | C10 | C27 | H27B | 91.2° | 35.7° |
| C14 | C7 | C8 | C11 | 80.4° | 98.8° |
| C14 | C7 | C10 | C12 | 1.2° | 0.3° |
| C14 | C7 | C10 | C27 | 180.0° | 179.9° |
| C7 | C14 | C22 | H14 | 180.0° | 179.9° |
| C7 | C14 | C22 | C18 | 0.7° | 0.0° |
| C14 | C7 | C8 | H8 | 39.6° | 141.1° |
| C14 | C7 | C8 | H8A | 157.6° | 21.2° |
| C7 | C14 | C22 | H22 | 179.3° | 180.0° |
| C8 | C11 | O26 | H11 | 115.8° | 120.0° |
| C8 | C11 | O26 | C28 | 179.6° | 150.0° |
| C11 | C8 | H8 | H8A | 122.1° | 120.0° |
| C9 | C15 | C23 | H15 | 180.0° | 180.0° |
| C15 | C9 | C16 | C24 | 0.6° | 0.3° |
| C9 | C15 | C23 | C21 | 0.5° | 0.0° |
| C15 | C9 | C16 | H16 | 179.4° | 179.7° |
| C9 | C15 | C23 | H23 | 179.6° | 180.0° |
| C16 | C9 | C15 | C23 | 0.7° | 0.2° |
| C9 | C16 | C24 | H16 | 180.0° | 180.0° |
| C9 | C16 | C24 | C21 | 0.3° | 0.0° |
| C16 | C9 | C15 | H15 | 179.3° | 179.7° |
| C9 | C16 | C24 | H24 | 179.7° | 180.0° |
| C10 | C12 | C18 | H12 | 180.0° | 179.9° |
| C10 | C12 | C18 | O19 | 179.6° | 179.9° |
| C10 | C12 | C18 | C22 | 0.1° | 0.2° |
| C12 | C10 | C27 | H27 | 32.3° | 95.8° |
| C12 | C10 | C27 | H27A | 152.3° | 24.1° |
| C12 | C10 | C27 | H27B | 87.7° | 144.2° |
| C27 | C10 | C12 | C18 | 179.5° | 179.9° |
| C27 | C10 | C12 | H12 | 0.5° | 0.1° |
| C10 | C27 | H27 | H27A | 120.0° | 120.0° |
| C10 | C27 | H27 | H27B | 120.0° | 120.0° |
| C10 | C27 | H27A | H27B | 120.0° | 120.1° |
| C11 | O26 | C28 | C29 | 172.2° | 180.0° |
| O26 | C11 | C8 | H8 | 172.4° | 174.7° |
| O26 | C11 | C8 | H8A | 54.4° | 54.7° |
| C11 | O26 | C28 | H28 | 67.8° | 60.0° |
| C11 | O26 | C28 | H28A | 52.2° | 60.0° |
| C12 | C18 | C22 | C14 | 0.2° | 0.2° |
| C12 | C18 | O19 | C17 | 176.2° | 180.0° |
| C12 | C18 | O19 | C22 | 179.5° | 179.7° |
| C12 | C18 | C22 | H22 | 179.8° | 179.8° |
| C14 | C22 | C18 | O19 | 179.6° | 180.0° |
| C14 | C22 | C18 | H22 | 180.0° | 180.0° |
| C15 | C23 | C21 | H23 | 180.0° | 179.9° |
| C15 | C23 | C21 | C24 | 0.1° | 0.3° |
| C15 | C23 | C21 | CL25 | 180.0° | 180.0° |
| C16 | C24 | C21 | C23 | 0.1° | 0.2° |
| C16 | C24 | C21 | H24 | 180.0° | 179.9° |
| C16 | C24 | C21 | CL25 | 179.9° | 180.0° |
| C17 | O19 | C18 | C22 | 4.3° | 0.3° |
| O19 | C17 | H17 | H17A | 124.5° | 120.0° |
| O19 | C18 | C12 | H12 | 0.4° | 0.0° |
| C18 | O19 | C17 | H17 | 0.8° | 60.0° |
| C18 | O19 | C17 | H17A | 115.5° | 60.0° |
| O19 | C18 | C22 | H22 | 0.4° | 0.1° |
| C22 | C18 | C12 | H12 | 179.9° | 179.7° |
| C18 | C22 | C14 | H14 | 179.3° | 179.9° |
| C23 | C21 | C24 | CL25 | 179.9° | 179.8° |
| C21 | C23 | C15 | H15 | 179.5° | 180.0° |
| C23 | C21 | C24 | H24 | 179.9° | 179.7° |
| C21 | C24 | C16 | H16 | 179.7° | 180.0° |
| C24 | C21 | C23 | H23 | 179.9° | 179.8° |
| CL25 | C21 | C23 | H23 | 0.0° | 0.0° |
| CL25 | C21 | C24 | H24 | 0.0° | 0.1° |
| O26 | C28 | C29 | H28 | 120.0° | 120.0° |
| O26 | C28 | C29 | H28A | 119.9° | 120.0° |
| C28 | O26 | C11 | H11 | 64.6° | 30.0° |
| O26 | C28 | H28 | H28A | 119.9° | 120.0° |
| O26 | C28 | C29 | H29 | 79.3° | 60.0° |
| O26 | C28 | C29 | H29A | 160.7° | 60.1° |
| O26 | C28 | C29 | H29B | 40.6° | 180.0° |
| C29 | C28 | H28 | H28A | 120.0° | 120.0° |
| C28 | C29 | H29 | H29A | 120.0° | 120.0° |
| C28 | C29 | H29 | H29B | 120.0° | 120.0° |
| C28 | C29 | H29A | H29B | 120.0° | 119.9° |
| H8 | C8 | C11 | H11 | 67.9° | 65.3° |
| H8A | C8 | C11 | H11 | 174.0° | 174.7° |
| H14 | C14 | C22 | H22 | 0.7° | 0.1° |
| H15 | C15 | C23 | H23 | 0.5° | 0.0° |
| H16 | C16 | C24 | H24 | 0.3° | 0.0° |
| H27 | C27 | H27A | H27B | 120.0° | 119.9° |
| H28 | C28 | C29 | H29 | 40.7° | 180.0° |
| H28 | C28 | C29 | H29A | 79.3° | 59.9° |
| H28 | C28 | C29 | H29B | 160.6° | 60.0° |
| H28A | C28 | C29 | H29 | 160.7° | 60.0° |
| H28A | C28 | C29 | H29A | 40.8° | 179.9° |
| H28A | C28 | C29 | H29B | 79.3° | 60.0° |
| H29 | C29 | H29A | H29B | 120.0° | 120.0° |
