1SX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | sing | 1.53Å | 1.55Å | |
| C2 | C5 | sing | 1.53Å | 1.56Å | |
| C2 | S1 | sing | 1.82Å | 1.84Å | |
| C27 | C36 | sing | 1.53Å | 1.56Å | |
| C27 | C22 | sing | 1.51Å | 1.56Å | |
| C27 | C32 | sing | 1.53Å | 1.56Å | |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | N8 | sing | 1.46Å | 1.46Å | |
| C25 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.48Å | 1.51Å | |
| N13 | C15 | sing | 1.35Å | 1.37Å | |
| N13 | C12 | sing | 1.39Å | 1.36Å | |
| N8 | C12 | sing | 1.39Å | 1.30Å | Aromatic |
| N8 | C9 | sing | 1.35Å | 1.28Å | Aromatic |
| S1 | C9 | sing | 1.77Å | 1.72Å | |
| C15 | O16 | doub | 1.22Å | 1.24Å | |
| C12 | N11 | doub | 1.31Å | 1.28Å | Aromatic |
| C9 | N10 | doub | 1.32Å | 1.27Å | Aromatic |
| N11 | N10 | sing | 1.40Å | 1.44Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C23 | H5 | sing | 1.08Å | 1.08Å | |
| C25 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| N13 | H12 | sing | 0.97Å | 1.00Å | |
| C32 | H13 | sing | 1.09Å | 1.10Å | |
| C32 | H14 | sing | 1.09Å | 1.10Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| C36 | H16 | sing | 1.09Å | 1.10Å | |
| C36 | H17 | sing | 1.09Å | 1.10Å | |
| C36 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C27 | C36 | 109.6° | 109.5° |
| C28 | C27 | C22 | 107.4° | 109.5° |
| C28 | C27 | C32 | 107.3° | 109.5° |
| C27 | C28 | H7 | 109.5° | 109.5° |
| C27 | C28 | H8 | 109.5° | 109.5° |
| C27 | C28 | H9 | 109.5° | 109.5° |
| C5 | C2 | S1 | 105.3° | 104.3° |
| C2 | C5 | N8 | 100.1° | 112.5° |
| C5 | C2 | H1 | 110.5° | 110.4° |
| C5 | C2 | H2 | 110.5° | 110.5° |
| C2 | C5 | H10 | 111.7° | 108.9° |
| C2 | C5 | H11 | 111.8° | 108.9° |
| C2 | S1 | C9 | 87.8° | 96.1° |
| S1 | C2 | H1 | 110.5° | 110.4° |
| S1 | C2 | H2 | 110.5° | 110.5° |
| C36 | C27 | C22 | 110.9° | 109.5° |
| C36 | C27 | C32 | 106.9° | 109.4° |
| C27 | C36 | H16 | 109.5° | 109.5° |
| C27 | C36 | H17 | 109.4° | 109.5° |
| C27 | C36 | H18 | 109.5° | 109.5° |
| C22 | C27 | C32 | 114.7° | 109.5° |
| C27 | C22 | C23 | 121.3° | 119.9° |
| C27 | C22 | C20 | 122.4° | 119.8° |
| C27 | C32 | H13 | 109.5° | 109.5° |
| C27 | C32 | H14 | 109.5° | 109.5° |
| C27 | C32 | H15 | 109.5° | 109.5° |
| C22 | C23 | C25 | 122.1° | 120.1° |
| C23 | C22 | C20 | 116.4° | 120.3° |
| C22 | C23 | H5 | 119.0° | 119.9° |
| C23 | C25 | C17 | 120.5° | 119.9° |
| C25 | C23 | H5 | 119.0° | 120.0° |
| C23 | C25 | H6 | 119.8° | 120.1° |
| C22 | C20 | C18 | 121.9° | 120.1° |
| C22 | C20 | H4 | 119.0° | 120.0° |
| C5 | N8 | C12 | 133.7° | 136.2° |
| C5 | N8 | C9 | 120.3° | 116.9° |
| N8 | C5 | H10 | 111.8° | 108.9° |
| N8 | C5 | H11 | 111.8° | 108.9° |
| C25 | C17 | C18 | 117.9° | 119.7° |
| C25 | C17 | C15 | 122.9° | 120.1° |
| C17 | C25 | H6 | 119.7° | 120.1° |
| C20 | C18 | C17 | 121.3° | 119.9° |
| C20 | C18 | H3 | 119.4° | 120.1° |
| C18 | C20 | H4 | 119.1° | 119.9° |
| C18 | C17 | C15 | 119.2° | 120.1° |
| C17 | C18 | H3 | 119.4° | 120.1° |
| C17 | C15 | N13 | 120.8° | 120.0° |
| C17 | C15 | O16 | 114.6° | 120.0° |
| C15 | N13 | C12 | 125.9° | 120.0° |
| N13 | C15 | O16 | 124.6° | 120.0° |
| C15 | N13 | H12 | 117.1° | 120.1° |
| N13 | C12 | N8 | 125.8° | 125.8° |
| N13 | C12 | N11 | 122.7° | 125.7° |
| C12 | N13 | H12 | 117.0° | 119.9° |
| C12 | N8 | C9 | 105.9° | 106.9° |
| N8 | C12 | N11 | 111.5° | 108.4° |
| N8 | C9 | S1 | 113.0° | 110.1° |
| N8 | C9 | N10 | 114.4° | 109.0° |
| S1 | C9 | N10 | 132.6° | 140.8° |
| C12 | N11 | N10 | 105.2° | 107.9° |
| C9 | N10 | N11 | 103.0° | 107.7° |
| H1 | C2 | H2 | 109.5° | 110.5° |
| H7 | C28 | H8 | 109.5° | 109.5° |
| H7 | C28 | H9 | 109.4° | 109.5° |
| H8 | C28 | H9 | 109.4° | 109.5° |
| H10 | C5 | H11 | 109.5° | 108.7° |
| H13 | C32 | H14 | 109.5° | 109.5° |
| H13 | C32 | H15 | 109.5° | 109.5° |
| H14 | C32 | H15 | 109.5° | 109.4° |
| H16 | C36 | H17 | 109.5° | 109.5° |
| H16 | C36 | H18 | 109.4° | 109.5° |
| H17 | C36 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C27 | C36 | C22 | 118.4° | 120.0° |
| C28 | C27 | C36 | C32 | 116.0° | 120.0° |
| C28 | C27 | C22 | C32 | 119.1° | 120.0° |
| C28 | C27 | C22 | C23 | 99.5° | 0.0° |
| C28 | C27 | C22 | C20 | 79.4° | 180.0° |
| C27 | C28 | H7 | H8 | 120.0° | 120.0° |
| C27 | C28 | H7 | H9 | 120.0° | 120.0° |
| C27 | C28 | H8 | H9 | 120.0° | 120.0° |
| C28 | C27 | C32 | H13 | 180.0° | 60.0° |
| C28 | C27 | C32 | H14 | 60.0° | 60.0° |
| C28 | C27 | C32 | H15 | 60.0° | 180.0° |
| C28 | C27 | C36 | H16 | 180.0° | 60.0° |
| C28 | C27 | C36 | H17 | 60.0° | 60.0° |
| C28 | C27 | C36 | H18 | 60.0° | 180.0° |
| C5 | C2 | S1 | H1 | 119.3° | 118.7° |
| C5 | C2 | S1 | H2 | 119.3° | 118.8° |
| C2 | C5 | N8 | H10 | 118.4° | 120.8° |
| C2 | C5 | N8 | H11 | 118.5° | 120.8° |
| C2 | C5 | N8 | C12 | 155.5° | 180.0° |
| C2 | C5 | N8 | C9 | 23.7° | 0.0° |
| C5 | C2 | S1 | C9 | 32.5° | 0.1° |
| C5 | C2 | H1 | H2 | 121.9° | 122.6° |
| C2 | C5 | H10 | H11 | 124.4° | 118.5° |
| S1 | C2 | C5 | N8 | 35.0° | 0.1° |
| C2 | S1 | C9 | N8 | 20.5° | 0.0° |
| C2 | S1 | C9 | N10 | 158.8° | 180.0° |
| S1 | C2 | H1 | H2 | 121.9° | 122.5° |
| S1 | C2 | C5 | H10 | 153.4° | 120.8° |
| S1 | C2 | C5 | H11 | 83.5° | 120.8° |
| C36 | C27 | C22 | C32 | 121.2° | 120.0° |
| C36 | C27 | C22 | C23 | 20.2° | 120.1° |
| C36 | C27 | C22 | C20 | 160.9° | 60.0° |
| C36 | C27 | C28 | H7 | 180.0° | 60.0° |
| C36 | C27 | C28 | H8 | 60.0° | 180.0° |
| C36 | C27 | C28 | H9 | 60.0° | 60.0° |
| C36 | C27 | C32 | H13 | 62.5° | 60.0° |
| C36 | C27 | C32 | H14 | 177.5° | 180.0° |
| C36 | C27 | C32 | H15 | 57.5° | 60.0° |
| C27 | C36 | H16 | H17 | 120.0° | 120.0° |
| C27 | C36 | H16 | H18 | 120.0° | 120.0° |
| C27 | C36 | H17 | H18 | 120.0° | 120.0° |
| C27 | C22 | C23 | C20 | 178.9° | 179.9° |
| C27 | C22 | C23 | C25 | 179.8° | 179.7° |
| C27 | C22 | C20 | C18 | 179.6° | 180.0° |
| C27 | C22 | C20 | H4 | 0.4° | 0.0° |
| C27 | C22 | C23 | H5 | 0.2° | 0.0° |
| C22 | C27 | C28 | H7 | 59.5° | 60.0° |
| C22 | C27 | C28 | H8 | 60.5° | 60.0° |
| C22 | C27 | C28 | H9 | 179.5° | 180.0° |
| C22 | C27 | C32 | H13 | 60.8° | 180.0° |
| C22 | C27 | C32 | H14 | 59.2° | 60.0° |
| C22 | C27 | C32 | H15 | 179.2° | 60.0° |
| C22 | C27 | C36 | H16 | 61.6° | 60.0° |
| C22 | C27 | C36 | H17 | 178.4° | 180.0° |
| C22 | C27 | C36 | H18 | 58.4° | 60.0° |
| C32 | C27 | C22 | C23 | 141.4° | 120.0° |
| C32 | C27 | C22 | C20 | 39.7° | 59.9° |
| C32 | C27 | C28 | H7 | 64.2° | 180.0° |
| C32 | C27 | C28 | H8 | 175.7° | 60.0° |
| C32 | C27 | C28 | H9 | 55.8° | 60.0° |
| C27 | C32 | H13 | H14 | 120.0° | 120.0° |
| C27 | C32 | H13 | H15 | 120.0° | 120.1° |
| C27 | C32 | H14 | H15 | 120.0° | 120.0° |
| C32 | C27 | C36 | H16 | 64.1° | 180.0° |
| C32 | C27 | C36 | H17 | 56.0° | 60.0° |
| C32 | C27 | C36 | H18 | 175.9° | 60.0° |
| C22 | C23 | C25 | H5 | 180.0° | 179.7° |
| C22 | C23 | C25 | C17 | 0.8° | 0.6° |
| C23 | C22 | C20 | C18 | 0.7° | 0.1° |
| C23 | C22 | C20 | H4 | 179.3° | 180.0° |
| C22 | C23 | C25 | H6 | 179.2° | 180.0° |
| C25 | C23 | C22 | C20 | 0.9° | 0.4° |
| C23 | C25 | C17 | H6 | 180.0° | 179.4° |
| C23 | C25 | C17 | C18 | 0.3° | 0.6° |
| C23 | C25 | C17 | C15 | 180.0° | 179.8° |
| C22 | C20 | C18 | H4 | 180.0° | 180.0° |
| C22 | C20 | C18 | C17 | 0.3° | 0.0° |
| C22 | C20 | C18 | H3 | 179.7° | 180.0° |
| C20 | C22 | C23 | H5 | 179.1° | 180.0° |
| C5 | N8 | C12 | N13 | 2.4° | 0.0° |
| C5 | N8 | C12 | C9 | 179.3° | 180.0° |
| C5 | N8 | C9 | S1 | 0.8° | 0.0° |
| C5 | N8 | C12 | N11 | 179.0° | 180.0° |
| C5 | N8 | C9 | N10 | 178.7° | 180.0° |
| N8 | C5 | C2 | H1 | 154.3° | 118.7° |
| N8 | C5 | C2 | H2 | 84.4° | 118.7° |
| N8 | C5 | H10 | H11 | 124.4° | 118.5° |
| C25 | C17 | C18 | C20 | 0.1° | 0.3° |
| C25 | C17 | C18 | C15 | 179.7° | 179.7° |
| C25 | C17 | C15 | N13 | 148.6° | 0.3° |
| C25 | C17 | C15 | O16 | 32.5° | 179.7° |
| C25 | C17 | C18 | H3 | 179.9° | 179.7° |
| C17 | C25 | C23 | H5 | 179.2° | 179.7° |
| C20 | C18 | C17 | H3 | 180.0° | 180.0° |
| C20 | C18 | C17 | C15 | 179.8° | 180.0° |
| C18 | C17 | C15 | N13 | 31.8° | 180.0° |
| C18 | C17 | C15 | O16 | 147.2° | 0.0° |
| C17 | C18 | C20 | H4 | 179.7° | 180.0° |
| C18 | C17 | C25 | H6 | 179.7° | 180.0° |
| C17 | C15 | N13 | O16 | 178.9° | 180.0° |
| C17 | C15 | N13 | C12 | 179.4° | 180.0° |
| C15 | C17 | C18 | H3 | 0.2° | 0.0° |
| C15 | C17 | C25 | H6 | 0.0° | 0.3° |
| C17 | C15 | N13 | H12 | 0.6° | 0.0° |
| C15 | N13 | C12 | H12 | 180.0° | 179.9° |
| C15 | N13 | C12 | N8 | 36.3° | 180.0° |
| C15 | N13 | C12 | N11 | 142.2° | 0.1° |
| N13 | C12 | N8 | N11 | 178.6° | 180.0° |
| N13 | C12 | N8 | C9 | 178.3° | 180.0° |
| C12 | N13 | C15 | O16 | 0.5° | 0.0° |
| N13 | C12 | N11 | N10 | 178.8° | 180.0° |
| C12 | N8 | C9 | S1 | 179.8° | 180.0° |
| C12 | N8 | C9 | N10 | 0.7° | 0.0° |
| N8 | C12 | N11 | N10 | 0.1° | 0.0° |
| C12 | N8 | C5 | H10 | 37.1° | 59.2° |
| C12 | N8 | C5 | H11 | 86.0° | 59.2° |
| N8 | C12 | N13 | H12 | 143.7° | 0.1° |
| N8 | C9 | S1 | N10 | 179.3° | 179.9° |
| C9 | N8 | C12 | N11 | 0.3° | 0.0° |
| N8 | C9 | N10 | N11 | 0.8° | 0.0° |
| C9 | N8 | C5 | H10 | 142.1° | 120.8° |
| C9 | N8 | C5 | H11 | 94.8° | 120.8° |
| S1 | C9 | N10 | N11 | 179.9° | 180.0° |
| C9 | S1 | C2 | H1 | 151.8° | 118.7° |
| C9 | S1 | C2 | H2 | 86.8° | 118.7° |
| O16 | C15 | N13 | H12 | 179.4° | 179.9° |
| C12 | N11 | N10 | C9 | 0.5° | 0.0° |
| N11 | C12 | N13 | H12 | 37.8° | 180.0° |
| H1 | C2 | C5 | H10 | 87.2° | 2.1° |
| H1 | C2 | C5 | H11 | 35.9° | 120.5° |
| H2 | C2 | C5 | H10 | 34.1° | 120.5° |
| H2 | C2 | C5 | H11 | 157.2° | 2.1° |
| H3 | C18 | C20 | H4 | 0.3° | 0.0° |
| H5 | C23 | C25 | H6 | 0.8° | 0.3° |
| H7 | C28 | H8 | H9 | 120.0° | 120.0° |
| H13 | C32 | H14 | H15 | 120.0° | 120.0° |
| H16 | C36 | H17 | H18 | 120.0° | 120.0° |
