SKW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C2 | sing | 1.89Å | 1.84Å | |
| C2 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | N5 | doub | 1.31Å | 1.36Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| S28 | C29 | sing | 1.81Å | 1.82Å | |
| S28 | C27 | sing | 1.76Å | 1.76Å | |
| N5 | C6 | sing | 1.33Å | 1.37Å | Aromatic |
| C6 | C11 | sing | 1.48Å | 1.50Å | |
| N35 | C27 | sing | 1.38Å | 1.31Å | |
| C29 | C32 | sing | 1.53Å | 1.55Å | |
| C27 | N26 | doub | 1.28Å | 1.29Å | |
| C11 | N13 | sing | 1.35Å | 1.36Å | |
| C11 | O12 | doub | 1.22Å | 1.23Å | |
| N13 | C15 | sing | 1.40Å | 1.42Å | |
| N26 | C25 | sing | 1.45Å | 1.48Å | |
| C16 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C32 | C25 | sing | 1.52Å | 1.56Å | |
| C15 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C25 | C18 | sing | 1.51Å | 1.57Å | |
| C25 | C38 | sing | 1.53Å | 1.56Å | |
| C18 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
| C23 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| N13 | H5 | sing | 0.97Å | 1.00Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C29 | H9 | sing | 1.09Å | 1.10Å | |
| C29 | H10 | sing | 1.09Å | 1.10Å | |
| C32 | H11 | sing | 1.09Å | 1.10Å | |
| C32 | H12 | sing | 1.09Å | 1.10Å | |
| N35 | H13 | sing | 0.97Å | 1.00Å | |
| N35 | H14 | sing | 0.97Å | 1.00Å | |
| C38 | H15 | sing | 1.09Å | 1.10Å | |
| C38 | H16 | sing | 1.09Å | 1.10Å | |
| C38 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C2 | C9 | 119.3° | 120.3° |
| BR1 | C2 | C3 | 121.2° | 120.3° |
| C9 | C2 | C3 | 119.5° | 119.3° |
| C2 | C9 | C7 | 120.7° | 118.5° |
| C2 | C9 | H4 | 119.7° | 120.8° |
| C2 | C3 | N5 | 118.7° | 120.9° |
| C2 | C3 | H3 | 120.7° | 119.5° |
| C9 | C7 | C6 | 117.9° | 119.1° |
| C9 | C7 | H1 | 121.0° | 120.5° |
| C7 | C9 | H4 | 119.6° | 120.7° |
| C3 | N5 | C6 | 123.1° | 121.6° |
| N5 | C3 | H3 | 120.6° | 119.6° |
| C7 | C6 | N5 | 120.0° | 120.6° |
| C7 | C6 | C11 | 121.9° | 119.7° |
| C6 | C7 | H1 | 121.0° | 120.5° |
| C29 | S28 | C27 | 104.4° | 99.7° |
| S28 | C29 | C32 | 111.5° | 107.7° |
| S28 | C29 | H9 | 108.9° | 109.8° |
| S28 | C29 | H10 | 109.0° | 109.8° |
| S28 | C27 | N35 | 112.3° | 118.0° |
| S28 | C27 | N26 | 128.0° | 124.0° |
| N5 | C6 | C11 | 118.1° | 119.7° |
| C6 | C11 | N13 | 115.9° | 120.0° |
| C6 | C11 | O12 | 118.2° | 120.0° |
| N35 | C27 | N26 | 119.7° | 118.0° |
| C27 | N35 | H13 | 120.0° | 120.0° |
| C27 | N35 | H14 | 120.0° | 120.0° |
| C29 | C32 | C25 | 112.8° | 109.0° |
| C32 | C29 | H9 | 109.0° | 109.9° |
| C32 | C29 | H10 | 108.9° | 109.8° |
| C29 | C32 | H11 | 108.6° | 109.6° |
| C29 | C32 | H12 | 108.6° | 109.6° |
| C27 | N26 | C25 | 122.0° | 128.6° |
| N13 | C11 | O12 | 125.9° | 120.0° |
| C11 | N13 | C15 | 130.1° | 120.0° |
| C11 | N13 | H5 | 115.0° | 120.0° |
| N13 | C15 | C16 | 117.1° | 120.1° |
| N13 | C15 | C23 | 124.3° | 120.1° |
| C15 | N13 | H5 | 115.0° | 120.0° |
| N26 | C25 | C32 | 114.5° | 112.6° |
| N26 | C25 | C18 | 110.8° | 108.9° |
| N26 | C25 | C38 | 102.4° | 108.8° |
| C15 | C16 | C18 | 123.1° | 119.9° |
| C16 | C15 | C23 | 118.6° | 119.9° |
| C15 | C16 | H6 | 118.4° | 120.0° |
| C16 | C18 | C25 | 120.4° | 120.0° |
| C16 | C18 | C19 | 116.5° | 120.0° |
| C18 | C16 | H6 | 118.4° | 120.1° |
| C32 | C25 | C18 | 112.6° | 108.8° |
| C32 | C25 | C38 | 104.5° | 108.8° |
| C25 | C32 | H11 | 108.6° | 109.6° |
| C25 | C32 | H12 | 108.6° | 109.4° |
| C15 | C23 | C21 | 120.2° | 119.9° |
| C15 | C23 | H8 | 119.9° | 120.0° |
| C18 | C25 | C38 | 111.4° | 108.8° |
| C25 | C18 | C19 | 123.1° | 120.0° |
| C25 | C38 | H15 | 109.5° | 109.5° |
| C25 | C38 | H16 | 109.5° | 109.4° |
| C25 | C38 | H17 | 109.4° | 109.5° |
| C18 | C19 | C21 | 121.5° | 120.2° |
| C18 | C19 | H7 | 119.2° | 119.9° |
| C23 | C21 | C19 | 120.0° | 120.1° |
| C23 | C21 | H2 | 120.0° | 119.9° |
| C21 | C23 | H8 | 119.9° | 120.1° |
| C19 | C21 | H2 | 120.0° | 120.0° |
| C21 | C19 | H7 | 119.2° | 120.0° |
| H9 | C29 | H10 | 109.5° | 109.9° |
| H11 | C32 | H12 | 109.5° | 109.7° |
| H13 | N35 | H14 | 120.0° | 120.0° |
| H15 | C38 | H16 | 109.4° | 109.4° |
| H15 | C38 | H17 | 109.5° | 109.5° |
| H16 | C38 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C2 | C9 | C3 | 179.5° | 179.8° |
| BR1 | C2 | C9 | C7 | 179.1° | 180.0° |
| BR1 | C2 | C3 | N5 | 179.0° | 180.0° |
| BR1 | C2 | C3 | H3 | 1.0° | 0.0° |
| BR1 | C2 | C9 | H4 | 0.9° | 0.3° |
| C2 | C9 | C7 | H4 | 180.0° | 179.7° |
| C9 | C2 | C3 | N5 | 0.5° | 0.3° |
| C2 | C9 | C7 | C6 | 0.1° | 0.0° |
| C2 | C9 | C7 | H1 | 179.9° | 180.0° |
| C9 | C2 | C3 | H3 | 179.5° | 179.7° |
| C3 | C2 | C9 | C7 | 0.4° | 0.3° |
| C2 | C3 | N5 | H3 | 180.0° | 180.0° |
| C2 | C3 | N5 | C6 | 0.0° | 0.0° |
| C3 | C2 | C9 | H4 | 179.6° | 180.0° |
| C9 | C7 | C6 | H1 | 180.0° | 179.9° |
| C9 | C7 | C6 | N5 | 0.6° | 0.2° |
| C9 | C7 | C6 | C11 | 179.1° | 180.0° |
| C3 | N5 | C6 | C7 | 0.5° | 0.2° |
| C3 | N5 | C6 | C11 | 179.2° | 180.0° |
| C7 | C6 | N5 | C11 | 179.7° | 179.8° |
| C7 | C6 | C11 | N13 | 161.9° | 180.0° |
| C7 | C6 | C11 | O12 | 18.3° | 0.0° |
| C6 | C7 | C9 | H4 | 179.9° | 179.7° |
| C29 | S28 | C27 | N35 | 176.8° | 165.0° |
| S28 | C29 | C32 | H9 | 120.3° | 119.5° |
| S28 | C29 | C32 | H10 | 120.3° | 119.5° |
| C29 | S28 | C27 | N26 | 3.3° | 15.0° |
| S28 | C29 | C32 | C25 | 53.9° | 71.2° |
| S28 | C29 | H9 | H10 | 119.1° | 120.8° |
| S28 | C29 | C32 | H11 | 66.7° | 48.8° |
| S28 | C29 | C32 | H12 | 174.3° | 169.2° |
| S28 | C27 | N35 | N26 | 179.9° | 180.0° |
| C27 | S28 | C29 | C32 | 23.6° | 47.3° |
| S28 | C27 | N26 | C25 | 0.0° | 1.5° |
| C27 | S28 | C29 | H9 | 143.9° | 72.3° |
| C27 | S28 | C29 | H10 | 96.7° | 166.9° |
| S28 | C27 | N35 | H13 | 0.0° | 180.0° |
| S28 | C27 | N35 | H14 | 180.0° | 0.0° |
| N5 | C6 | C11 | N13 | 18.3° | 0.3° |
| N5 | C6 | C11 | O12 | 161.4° | 179.8° |
| N5 | C6 | C7 | H1 | 179.4° | 179.7° |
| C6 | N5 | C3 | H3 | 180.0° | 180.0° |
| C6 | C11 | N13 | O12 | 179.7° | 180.0° |
| C6 | C11 | N13 | C15 | 179.2° | 175.4° |
| C11 | C6 | C7 | H1 | 0.8° | 0.0° |
| C6 | C11 | N13 | H5 | 0.8° | 4.7° |
| N35 | C27 | N26 | C25 | 179.9° | 178.5° |
| C27 | N35 | H13 | H14 | 180.0° | 180.0° |
| C29 | C32 | C25 | N26 | 59.8° | 56.0° |
| C29 | C32 | C25 | H11 | 120.5° | 119.9° |
| C29 | C32 | C25 | H12 | 120.5° | 119.8° |
| C29 | C32 | C25 | C18 | 68.1° | 176.8° |
| C29 | C32 | C25 | C38 | 170.9° | 64.7° |
| C32 | C29 | H9 | H10 | 119.1° | 120.9° |
| C29 | C32 | H11 | H12 | 118.4° | 120.3° |
| C27 | N26 | C25 | C32 | 30.8° | 19.8° |
| C27 | N26 | C25 | C18 | 97.9° | 140.6° |
| C27 | N26 | C25 | C38 | 143.3° | 100.9° |
| N26 | C27 | N35 | H13 | 179.9° | 0.0° |
| N26 | C27 | N35 | H14 | 0.1° | 180.0° |
| C11 | N13 | C15 | H5 | 180.0° | 179.9° |
| C11 | N13 | C15 | C16 | 170.2° | 145.2° |
| C11 | N13 | C15 | C23 | 9.5° | 35.1° |
| O12 | C11 | N13 | C15 | 1.0° | 4.6° |
| O12 | C11 | N13 | H5 | 179.0° | 175.4° |
| N13 | C15 | C16 | C23 | 179.8° | 179.8° |
| N13 | C15 | C16 | C18 | 179.6° | 179.7° |
| N13 | C15 | C23 | C21 | 179.7° | 179.7° |
| N13 | C15 | C16 | H6 | 0.4° | 0.3° |
| N13 | C15 | C23 | H8 | 0.3° | 0.0° |
| N26 | C25 | C18 | C16 | 16.6° | 28.5° |
| N26 | C25 | C32 | C18 | 127.8° | 120.8° |
| N26 | C25 | C32 | C38 | 111.2° | 120.7° |
| N26 | C25 | C18 | C38 | 113.3° | 118.5° |
| N26 | C25 | C18 | C19 | 163.9° | 151.6° |
| N26 | C25 | C32 | H11 | 60.7° | 63.9° |
| N26 | C25 | C32 | H12 | 179.8° | 175.8° |
| N26 | C25 | C38 | H15 | 180.0° | 58.4° |
| N26 | C25 | C38 | H16 | 60.0° | 61.5° |
| N26 | C25 | C38 | H17 | 60.0° | 178.5° |
| C15 | C16 | C18 | H6 | 180.0° | 180.0° |
| C15 | C16 | C18 | C25 | 179.4° | 180.0° |
| C15 | C16 | C18 | C19 | 0.2° | 0.0° |
| C16 | C15 | C23 | C21 | 0.0° | 0.1° |
| C16 | C15 | N13 | H5 | 9.8° | 34.9° |
| C16 | C15 | C23 | H8 | 180.0° | 179.7° |
| C16 | C18 | C25 | C32 | 113.2° | 151.5° |
| C18 | C16 | C15 | C23 | 0.2° | 0.0° |
| C16 | C18 | C25 | C19 | 179.5° | 180.0° |
| C16 | C18 | C25 | C38 | 129.8° | 90.0° |
| C16 | C18 | C19 | C21 | 0.0° | 0.1° |
| C16 | C18 | C19 | H7 | 180.0° | 180.0° |
| C32 | C25 | C18 | C38 | 117.0° | 118.5° |
| C32 | C25 | C18 | C19 | 66.4° | 28.5° |
| C25 | C32 | C29 | H9 | 174.1° | 48.4° |
| C25 | C32 | C29 | H10 | 66.4° | 169.3° |
| C25 | C32 | H11 | H12 | 118.5° | 120.1° |
| C32 | C25 | C38 | H15 | 60.3° | 178.5° |
| C32 | C25 | C38 | H16 | 179.7° | 61.5° |
| C32 | C25 | C38 | H17 | 59.7° | 58.4° |
| C15 | C23 | C21 | H8 | 180.0° | 179.7° |
| C15 | C23 | C21 | C19 | 0.1° | 0.1° |
| C15 | C23 | C21 | H2 | 179.8° | 180.0° |
| C23 | C15 | N13 | H5 | 170.5° | 144.9° |
| C23 | C15 | C16 | H6 | 179.8° | 180.0° |
| C25 | C18 | C19 | C21 | 179.5° | 180.0° |
| C25 | C18 | C16 | H6 | 0.6° | 0.0° |
| C25 | C18 | C19 | H7 | 0.5° | 0.0° |
| C18 | C25 | C32 | H11 | 171.4° | 56.9° |
| C18 | C25 | C32 | H12 | 52.4° | 63.4° |
| C18 | C25 | C38 | H15 | 61.5° | 60.1° |
| C18 | C25 | C38 | H16 | 58.5° | 180.0° |
| C18 | C25 | C38 | H17 | 178.5° | 60.0° |
| C38 | C25 | C18 | C19 | 50.7° | 90.0° |
| C38 | C25 | C32 | H11 | 50.4° | 175.3° |
| C38 | C25 | C32 | H12 | 68.6° | 55.1° |
| C25 | C38 | H15 | H16 | 120.0° | 119.9° |
| C25 | C38 | H15 | H17 | 120.0° | 120.0° |
| C25 | C38 | H16 | H17 | 120.0° | 120.0° |
| C18 | C19 | C21 | C23 | 0.2° | 0.1° |
| C18 | C19 | C21 | H7 | 180.0° | 179.9° |
| C18 | C19 | C21 | H2 | 179.8° | 180.0° |
| C19 | C18 | C16 | H6 | 179.8° | 180.0° |
| C23 | C21 | C19 | H2 | 180.0° | 179.9° |
| C23 | C21 | C19 | H7 | 179.8° | 180.0° |
| C19 | C21 | C23 | H8 | 179.9° | 179.8° |
| H1 | C7 | C9 | H4 | 0.1° | 0.3° |
| H2 | C21 | C19 | H7 | 0.2° | 0.1° |
| H2 | C21 | C23 | H8 | 0.2° | 0.3° |
| H9 | C29 | C32 | H11 | 53.6° | 168.3° |
| H9 | C29 | C32 | H12 | 65.4° | 71.3° |
| H10 | C29 | C32 | H11 | 173.0° | 70.7° |
| H10 | C29 | C32 | H12 | 54.0° | 49.6° |
| H15 | C38 | H16 | H17 | 120.0° | 120.1° |
