08W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | S21 | doub | 1.42Å | 1.45Å | |
| O28 | C15 | doub | 1.22Å | 1.22Å | |
| N19 | S21 | sing | 1.66Å | 1.67Å | |
| N19 | N16 | sing | 1.40Å | 1.45Å | |
| S21 | O23 | doub | 1.42Å | 1.45Å | |
| S21 | C24 | sing | 1.81Å | 1.81Å | |
| C15 | N16 | sing | 1.34Å | 1.37Å | |
| C15 | N13 | sing | 1.34Å | 1.35Å | |
| N16 | C17 | sing | 1.35Å | 1.35Å | |
| N13 | C10 | sing | 1.39Å | 1.42Å | |
| C17 | O18 | doub | 1.22Å | 1.22Å | |
| C17 | C9 | sing | 1.47Å | 1.50Å | |
| C10 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C2 | sing | 1.51Å | 1.53Å | |
| C6 | N29 | sing | 1.40Å | 1.36Å | |
| F4 | C2 | sing | 1.40Å | 1.36Å | |
| C2 | F1 | sing | 1.40Å | 1.34Å | |
| C2 | F3 | sing | 1.40Å | 1.37Å | |
| C34 | N29 | sing | 1.36Å | 1.33Å | Aromatic |
| C34 | C33 | doub | 1.36Å | 1.36Å | Aromatic |
| N29 | C30 | sing | 1.36Å | 1.31Å | Aromatic |
| C33 | C36 | sing | 1.47Å | 1.49Å | |
| C33 | N32 | sing | 1.36Å | 1.44Å | Aromatic |
| C30 | N32 | doub | 1.30Å | 1.27Å | Aromatic |
| N38 | C36 | sing | 1.35Å | 1.36Å | |
| N38 | C40 | sing | 1.46Å | 1.47Å | |
| C36 | O37 | doub | 1.22Å | 1.23Å | |
| N38 | H1 | sing | 0.97Å | 1.00Å | |
| C40 | H2 | sing | 1.09Å | 1.10Å | |
| C40 | H3 | sing | 1.09Å | 1.10Å | |
| C40 | H4 | sing | 1.09Å | 1.10Å | |
| C30 | H5 | sing | 1.08Å | 1.08Å | |
| C34 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N19 | H8 | sing | 0.97Å | 1.00Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| N13 | H12 | sing | 0.97Å | 1.00Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | S21 | N19 | 111.9° | 104.3° |
| O22 | S21 | O23 | 114.2° | 121.0° |
| O22 | S21 | C24 | 107.3° | 110.6° |
| O28 | C15 | N16 | 121.3° | 118.6° |
| O28 | C15 | N13 | 119.1° | 118.6° |
| S21 | N19 | N16 | 115.0° | 120.0° |
| N19 | S21 | O23 | 113.9° | 104.3° |
| N19 | S21 | C24 | 105.8° | 104.4° |
| S21 | N19 | H8 | 107.6° | 120.0° |
| N19 | N16 | C15 | 120.3° | 119.4° |
| N19 | N16 | C17 | 116.6° | 119.4° |
| N16 | N19 | H8 | 107.7° | 120.0° |
| O23 | S21 | C24 | 102.7° | 110.5° |
| S21 | C24 | H9 | 109.5° | 109.4° |
| S21 | C24 | H10 | 109.4° | 109.4° |
| S21 | C24 | H11 | 109.5° | 109.5° |
| N16 | C15 | N13 | 119.6° | 122.8° |
| C15 | N16 | C17 | 123.1° | 121.3° |
| C15 | N13 | C10 | 121.9° | 120.7° |
| C15 | N13 | H12 | 119.1° | 119.6° |
| N16 | C17 | O18 | 122.4° | 120.8° |
| N16 | C17 | C9 | 119.0° | 118.3° |
| N13 | C10 | C9 | 119.9° | 118.7° |
| N13 | C10 | C11 | 120.8° | 121.5° |
| C10 | N13 | H12 | 119.1° | 119.7° |
| O18 | C17 | C9 | 118.6° | 120.9° |
| C17 | C9 | C10 | 116.5° | 118.2° |
| C17 | C9 | C7 | 122.8° | 121.7° |
| C9 | C10 | C11 | 119.2° | 119.7° |
| C10 | C9 | C7 | 120.6° | 120.1° |
| C10 | C11 | C5 | 120.9° | 119.9° |
| C10 | C11 | H13 | 119.5° | 120.1° |
| C9 | C7 | C6 | 120.5° | 119.5° |
| C9 | C7 | H7 | 119.7° | 120.3° |
| C11 | C5 | C6 | 119.2° | 120.6° |
| C11 | C5 | C2 | 120.6° | 119.7° |
| C5 | C11 | H13 | 119.6° | 120.1° |
| C7 | C6 | C5 | 119.4° | 120.3° |
| C7 | C6 | N29 | 113.4° | 119.9° |
| C6 | C7 | H7 | 119.7° | 120.3° |
| C6 | C5 | C2 | 120.1° | 119.7° |
| C5 | C6 | N29 | 127.2° | 119.9° |
| C5 | C2 | F4 | 110.6° | 109.5° |
| C5 | C2 | F1 | 110.7° | 109.4° |
| C5 | C2 | F3 | 110.4° | 109.5° |
| C6 | N29 | C34 | 121.7° | 126.2° |
| C6 | N29 | C30 | 128.5° | 126.2° |
| F4 | C2 | F1 | 108.4° | 109.4° |
| F4 | C2 | F3 | 108.4° | 109.5° |
| F1 | C2 | F3 | 108.4° | 109.5° |
| N29 | C34 | C33 | 110.2° | 106.7° |
| C34 | N29 | C30 | 109.4° | 107.6° |
| N29 | C34 | H6 | 124.9° | 126.6° |
| C34 | C33 | C36 | 131.5° | 126.2° |
| C34 | C33 | N32 | 100.7° | 107.7° |
| C33 | C34 | H6 | 124.9° | 126.7° |
| N29 | C30 | N32 | 108.8° | 109.0° |
| N29 | C30 | H5 | 125.6° | 125.5° |
| C36 | C33 | N32 | 127.8° | 126.2° |
| C33 | C36 | N38 | 119.7° | 120.0° |
| C33 | C36 | O37 | 118.4° | 120.0° |
| C33 | N32 | C30 | 110.8° | 109.0° |
| N32 | C30 | H5 | 125.6° | 125.5° |
| C36 | N38 | C40 | 121.6° | 120.0° |
| N38 | C36 | O37 | 121.9° | 120.0° |
| C36 | N38 | H1 | 119.2° | 120.0° |
| C40 | N38 | H1 | 119.2° | 120.1° |
| N38 | C40 | H2 | 109.5° | 109.5° |
| N38 | C40 | H3 | 109.5° | 109.5° |
| N38 | C40 | H4 | 109.5° | 109.5° |
| H2 | C40 | H3 | 109.4° | 109.4° |
| H2 | C40 | H4 | 109.4° | 109.5° |
| H3 | C40 | H4 | 109.5° | 109.4° |
| H9 | C24 | H10 | 109.5° | 109.5° |
| H9 | C24 | H11 | 109.5° | 109.5° |
| H10 | C24 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | S21 | N19 | O23 | 131.4° | 127.8° |
| O22 | S21 | N19 | C24 | 116.6° | 116.1° |
| O22 | S21 | N19 | N16 | 167.9° | 176.1° |
| O22 | S21 | O23 | C24 | 115.8° | 131.6° |
| O22 | S21 | N19 | H8 | 47.9° | 3.9° |
| O22 | S21 | C24 | H9 | 180.0° | 51.6° |
| O22 | S21 | C24 | H10 | 60.0° | 68.4° |
| O22 | S21 | C24 | H11 | 60.0° | 171.6° |
| O28 | C15 | N16 | N19 | 1.2° | 0.0° |
| O28 | C15 | N16 | N13 | 179.8° | 180.0° |
| O28 | C15 | N16 | C17 | 179.7° | 180.0° |
| O28 | C15 | N13 | C10 | 179.7° | 180.0° |
| O28 | C15 | N13 | H12 | 0.3° | 0.0° |
| S21 | N19 | N16 | H8 | 120.0° | 180.0° |
| N19 | S21 | O23 | C24 | 113.8° | 111.7° |
| S21 | N19 | N16 | C15 | 85.3° | 90.0° |
| S21 | N19 | N16 | C17 | 93.9° | 90.0° |
| N19 | S21 | C24 | H9 | 60.3° | 60.0° |
| N19 | S21 | C24 | H10 | 59.6° | 180.0° |
| N19 | S21 | C24 | H11 | 179.6° | 60.0° |
| N16 | N19 | S21 | O23 | 36.4° | 56.1° |
| N16 | N19 | S21 | C24 | 75.5° | 60.0° |
| N19 | N16 | C15 | C17 | 179.1° | 180.0° |
| N19 | N16 | C15 | N13 | 179.0° | 180.0° |
| N19 | N16 | C17 | O18 | 1.0° | 0.0° |
| N19 | N16 | C17 | C9 | 179.1° | 180.0° |
| O23 | S21 | N19 | H8 | 83.6° | 124.0° |
| O23 | S21 | C24 | H9 | 59.3° | 171.6° |
| O23 | S21 | C24 | H10 | 179.3° | 68.4° |
| O23 | S21 | C24 | H11 | 60.7° | 51.6° |
| C24 | S21 | N19 | H8 | 164.4° | 120.0° |
| S21 | C24 | H9 | H10 | 120.0° | 119.9° |
| S21 | C24 | H9 | H11 | 120.0° | 120.0° |
| S21 | C24 | H10 | H11 | 120.0° | 120.0° |
| N16 | C15 | N13 | C10 | 0.1° | 0.0° |
| C15 | N16 | C17 | O18 | 179.8° | 180.0° |
| C15 | N16 | C17 | C9 | 0.1° | 0.0° |
| C15 | N16 | N19 | H8 | 34.7° | 90.0° |
| N16 | C15 | N13 | H12 | 179.8° | 180.0° |
| N13 | C15 | N16 | C17 | 0.1° | 0.0° |
| C15 | N13 | C10 | H12 | 180.0° | 180.0° |
| C15 | N13 | C10 | C9 | 0.1° | 0.0° |
| C15 | N13 | C10 | C11 | 180.0° | 180.0° |
| N16 | C17 | O18 | C9 | 179.9° | 180.0° |
| N16 | C17 | C9 | C10 | 0.0° | 0.0° |
| N16 | C17 | C9 | C7 | 179.7° | 180.0° |
| C17 | N16 | N19 | H8 | 146.1° | 90.0° |
| N13 | C10 | C9 | C17 | 0.0° | 0.0° |
| N13 | C10 | C9 | C11 | 179.9° | 179.9° |
| N13 | C10 | C9 | C7 | 179.7° | 180.0° |
| N13 | C10 | C11 | C5 | 179.4° | 179.8° |
| N13 | C10 | C11 | H13 | 0.6° | 0.0° |
| O18 | C17 | C9 | C10 | 179.9° | 180.0° |
| O18 | C17 | C9 | C7 | 0.2° | 0.1° |
| C17 | C9 | C10 | C7 | 179.7° | 179.9° |
| C17 | C9 | C10 | C11 | 179.9° | 180.0° |
| C17 | C9 | C7 | C6 | 179.7° | 180.0° |
| C17 | C9 | C7 | H7 | 0.3° | 0.0° |
| C9 | C10 | C11 | C5 | 0.7° | 0.1° |
| C10 | C9 | C7 | C6 | 0.6° | 0.0° |
| C10 | C9 | C7 | H7 | 179.4° | 179.9° |
| C9 | C10 | N13 | H12 | 179.9° | 179.9° |
| C9 | C10 | C11 | H13 | 179.3° | 179.9° |
| C11 | C10 | C9 | C7 | 0.4° | 0.1° |
| C10 | C11 | C5 | H13 | 180.0° | 179.8° |
| C10 | C11 | C5 | C6 | 1.2° | 0.4° |
| C10 | C11 | C5 | C2 | 178.5° | 180.0° |
| C11 | C10 | N13 | H12 | 0.0° | 0.0° |
| C9 | C7 | C6 | H7 | 180.0° | 180.0° |
| C9 | C7 | C6 | C5 | 1.1° | 0.2° |
| C9 | C7 | C6 | N29 | 179.7° | 180.0° |
| C11 | C5 | C6 | C7 | 1.4° | 0.5° |
| C11 | C5 | C6 | C2 | 177.3° | 179.6° |
| C11 | C5 | C6 | N29 | 179.8° | 179.8° |
| C11 | C5 | C2 | F4 | 7.5° | 126.7° |
| C11 | C5 | C2 | F1 | 127.7° | 6.7° |
| C11 | C5 | C2 | F3 | 112.4° | 113.3° |
| C7 | C6 | C5 | N29 | 178.4° | 179.7° |
| C7 | C6 | C5 | C2 | 178.7° | 180.0° |
| C7 | C6 | N29 | C34 | 97.7° | 123.3° |
| C7 | C6 | N29 | C30 | 74.4° | 56.4° |
| C6 | C5 | C2 | F4 | 175.2° | 52.9° |
| C6 | C5 | C2 | F1 | 55.1° | 172.9° |
| C6 | C5 | C2 | F3 | 64.9° | 67.1° |
| C5 | C6 | N29 | C34 | 80.8° | 56.5° |
| C5 | C6 | N29 | C30 | 107.1° | 123.9° |
| C5 | C6 | C7 | H7 | 178.9° | 179.8° |
| C6 | C5 | C11 | H13 | 178.8° | 179.8° |
| C2 | C5 | C6 | N29 | 2.9° | 0.2° |
| C5 | C2 | F4 | F1 | 121.5° | 120.0° |
| C5 | C2 | F4 | F3 | 121.1° | 120.1° |
| C5 | C2 | F1 | F3 | 121.1° | 120.0° |
| C2 | C5 | C11 | H13 | 1.5° | 0.2° |
| C6 | N29 | C34 | C30 | 173.5° | 179.7° |
| C6 | N29 | C34 | C33 | 175.7° | 179.9° |
| C6 | N29 | C30 | N32 | 174.9° | 180.0° |
| C6 | N29 | C30 | H5 | 5.1° | 0.1° |
| C6 | N29 | C34 | H6 | 4.3° | 0.2° |
| N29 | C6 | C7 | H7 | 0.3° | 0.1° |
| F4 | C2 | F1 | F3 | 117.5° | 120.0° |
| N29 | C34 | C33 | H6 | 180.0° | 179.7° |
| N29 | C34 | C33 | C36 | 179.6° | 179.9° |
| N29 | C34 | C33 | N32 | 1.5° | 0.3° |
| C34 | N29 | C30 | N32 | 2.0° | 0.3° |
| C34 | N29 | C30 | H5 | 178.0° | 179.8° |
| C33 | C34 | N29 | C30 | 2.2° | 0.4° |
| C34 | C33 | C36 | N32 | 178.7° | 179.7° |
| C34 | C33 | N32 | C30 | 0.3° | 0.2° |
| C34 | C33 | C36 | N38 | 34.6° | 179.4° |
| C34 | C33 | C36 | O37 | 143.6° | 0.3° |
| N29 | C30 | N32 | C33 | 1.0° | 0.0° |
| N29 | C30 | N32 | H5 | 180.0° | 179.9° |
| C30 | N29 | C34 | H6 | 177.8° | 179.9° |
| C36 | C33 | N32 | C30 | 179.3° | 179.9° |
| C33 | C36 | N38 | O37 | 178.1° | 179.8° |
| C33 | C36 | N38 | C40 | 179.8° | 179.8° |
| C33 | C36 | N38 | H1 | 0.2° | 0.3° |
| C36 | C33 | C34 | H6 | 0.5° | 0.2° |
| N32 | C33 | C36 | N38 | 146.7° | 0.2° |
| N32 | C33 | C36 | O37 | 35.1° | 180.0° |
| C33 | N32 | C30 | H5 | 179.0° | 180.0° |
| N32 | C33 | C34 | H6 | 178.5° | 179.9° |
| C36 | N38 | C40 | H1 | 180.0° | 180.0° |
| C36 | N38 | C40 | H2 | 180.0° | 60.0° |
| C36 | N38 | C40 | H3 | 60.0° | 180.0° |
| C36 | N38 | C40 | H4 | 60.0° | 60.0° |
| C40 | N38 | C36 | O37 | 2.1° | 0.0° |
| N38 | C40 | H2 | H3 | 120.0° | 120.0° |
| N38 | C40 | H2 | H4 | 120.0° | 120.1° |
| N38 | C40 | H3 | H4 | 120.0° | 120.0° |
| O37 | C36 | N38 | H1 | 177.9° | 180.0° |
| H1 | N38 | C40 | H2 | 0.0° | 120.0° |
| H1 | N38 | C40 | H3 | 120.0° | 0.1° |
| H1 | N38 | C40 | H4 | 119.9° | 119.9° |
| H2 | C40 | H3 | H4 | 119.9° | 120.0° |
| H9 | C24 | H10 | H11 | 120.0° | 120.1° |
