CFX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O16 | sing | 1.43Å | 1.41Å | |
| O16 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | sing | 1.50Å | 1.53Å | |
| C3 | N18 | sing | 1.46Å | 1.43Å | |
| C2 | N1 | sing | 1.49Å | 1.48Å | |
| C2 | S8 | sing | 1.82Å | 1.80Å | |
| O21 | C19 | doub | 1.21Å | 1.21Å | |
| C4 | O5 | doub | 1.21Å | 1.22Å | |
| C4 | N1 | sing | 1.33Å | 1.34Å | |
| N1 | C11 | sing | 1.41Å | 1.42Å | |
| C19 | N18 | sing | 1.35Å | 1.32Å | |
| C19 | C20 | sing | 1.51Å | 1.49Å | |
| N33 | C31 | sing | 1.35Å | 1.34Å | |
| S8 | C9 | sing | 1.82Å | 1.81Å | |
| C9 | C10 | sing | 1.49Å | 1.54Å | |
| C11 | C10 | doub | 1.32Å | 1.31Å | |
| C11 | C12 | sing | 1.47Å | 1.48Å | |
| O30 | C31 | sing | 1.35Å | 1.37Å | |
| O30 | C15 | sing | 1.45Å | 1.50Å | |
| C20 | C23 | sing | 1.51Å | 1.48Å | |
| C10 | C15 | sing | 1.51Å | 1.51Å | |
| O13 | C12 | doub | 1.22Å | 1.23Å | |
| C31 | O32 | doub | 1.22Å | 1.26Å | |
| C12 | O14 | sing | 1.35Å | 1.25Å | |
| C23 | C27 | doub | 1.33Å | 1.35Å | Aromatic |
| C23 | S24 | sing | 1.76Å | 1.72Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| S24 | C25 | sing | 1.76Å | 1.68Å | Aromatic |
| C26 | C25 | doub | 1.33Å | 1.29Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| O14 | H6 | sing | 0.97Å | 0.95Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| N18 | H10 | sing | 0.97Å | 1.00Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| N33 | H16 | sing | 0.97Å | 1.00Å | |
| N33 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O16 | C3 | 114.9° | 114.0° |
| O16 | C17 | H7 | 109.5° | 109.5° |
| O16 | C17 | H8 | 109.5° | 109.4° |
| O16 | C17 | H9 | 109.4° | 109.5° |
| O16 | C3 | C2 | 109.3° | 114.1° |
| O16 | C3 | C4 | 116.0° | 114.2° |
| O16 | C3 | N18 | 111.6° | 113.3° |
| C2 | C3 | C4 | 84.9° | 84.4° |
| C2 | C3 | N18 | 122.4° | 114.1° |
| C3 | C2 | N1 | 86.9° | 86.4° |
| C3 | C2 | S8 | 121.1° | 115.6° |
| C3 | C2 | H1 | 113.7° | 115.6° |
| C4 | C3 | N18 | 110.5° | 113.9° |
| C3 | C4 | O5 | 135.1° | 133.7° |
| C3 | C4 | N1 | 92.1° | 92.7° |
| C3 | N18 | C19 | 124.8° | 120.0° |
| C3 | N18 | H10 | 117.6° | 120.0° |
| N1 | C2 | S8 | 108.6° | 106.4° |
| C2 | N1 | C4 | 94.3° | 92.1° |
| C2 | N1 | C11 | 127.4° | 127.0° |
| N1 | C2 | H1 | 114.6° | 115.4° |
| C2 | S8 | C9 | 92.3° | 100.8° |
| S8 | C2 | H1 | 110.1° | 114.1° |
| O21 | C19 | N18 | 121.1° | 120.0° |
| O21 | C19 | C20 | 121.5° | 120.0° |
| O5 | C4 | N1 | 132.6° | 133.6° |
| C4 | N1 | C11 | 138.2° | 140.8° |
| N1 | C11 | C10 | 117.8° | 120.4° |
| N1 | C11 | C12 | 115.3° | 119.8° |
| N18 | C19 | C20 | 117.4° | 120.0° |
| C19 | N18 | H10 | 117.6° | 120.0° |
| C19 | C20 | C23 | 113.9° | 109.5° |
| C19 | C20 | H11 | 108.4° | 109.5° |
| C19 | C20 | H12 | 108.3° | 109.5° |
| N33 | C31 | O30 | 105.4° | 120.0° |
| N33 | C31 | O32 | 124.1° | 120.0° |
| C31 | N33 | H16 | 120.0° | 120.0° |
| C31 | N33 | H17 | 120.0° | 120.0° |
| S8 | C9 | C10 | 115.9° | 112.0° |
| S8 | C9 | H2 | 107.8° | 109.0° |
| S8 | C9 | H3 | 107.9° | 108.9° |
| C9 | C10 | C11 | 124.0° | 128.0° |
| C9 | C10 | C15 | 115.6° | 116.0° |
| C10 | C9 | H2 | 107.8° | 109.0° |
| C10 | C9 | H3 | 107.8° | 109.0° |
| C10 | C11 | C12 | 126.4° | 119.8° |
| C11 | C10 | C15 | 120.3° | 116.0° |
| C11 | C12 | O13 | 117.4° | 120.0° |
| C11 | C12 | O14 | 119.5° | 120.0° |
| C31 | O30 | C15 | 120.4° | 117.0° |
| O30 | C31 | O32 | 130.5° | 120.0° |
| O30 | C15 | C10 | 108.9° | 109.5° |
| O30 | C15 | H4 | 109.6° | 109.5° |
| O30 | C15 | H5 | 109.6° | 109.5° |
| C20 | C23 | C27 | 130.8° | 125.2° |
| C20 | C23 | S24 | 121.9° | 125.2° |
| C23 | C20 | H11 | 108.4° | 109.5° |
| C23 | C20 | H12 | 108.4° | 109.5° |
| C10 | C15 | H4 | 109.6° | 109.5° |
| C10 | C15 | H5 | 109.6° | 109.5° |
| O13 | C12 | O14 | 123.1° | 120.0° |
| C12 | O14 | H6 | 109.5° | 117.0° |
| C27 | C23 | S24 | 107.3° | 109.5° |
| C23 | C27 | C26 | 113.8° | 114.9° |
| C23 | C27 | H15 | 123.1° | 122.5° |
| C23 | S24 | C25 | 94.0° | 91.0° |
| C27 | C26 | C25 | 113.8° | 114.9° |
| C27 | C26 | H14 | 123.1° | 122.5° |
| C26 | C27 | H15 | 123.1° | 122.5° |
| S24 | C25 | C26 | 111.1° | 109.6° |
| S24 | C25 | H13 | 124.5° | 125.2° |
| C26 | C25 | H13 | 124.4° | 125.2° |
| C25 | C26 | H14 | 123.1° | 122.5° |
| H2 | C9 | H3 | 109.5° | 108.9° |
| H4 | C15 | H5 | 109.5° | 109.4° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.4° |
| H16 | N33 | H17 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O16 | C3 | C2 | 161.6° | 175.1° |
| C17 | O16 | C3 | C4 | 67.8° | 90.2° |
| C17 | O16 | C3 | N18 | 59.9° | 42.3° |
| O16 | C17 | H7 | H8 | 120.0° | 120.0° |
| O16 | C17 | H7 | H9 | 120.0° | 120.0° |
| O16 | C17 | H8 | H9 | 120.0° | 120.0° |
| O16 | C3 | C2 | C4 | 115.8° | 114.0° |
| O16 | C3 | C2 | N18 | 133.1° | 132.3° |
| O16 | C3 | C4 | N18 | 128.2° | 132.2° |
| O16 | C3 | C2 | N1 | 125.0° | 128.4° |
| O16 | C3 | C2 | S8 | 125.2° | 125.1° |
| O16 | C3 | C4 | O5 | 66.5° | 49.7° |
| O16 | C3 | C4 | N1 | 119.2° | 130.1° |
| O16 | C3 | N18 | C19 | 59.3° | 167.3° |
| O16 | C3 | C2 | H1 | 9.5° | 11.9° |
| C3 | O16 | C17 | H7 | 180.0° | 60.0° |
| C3 | O16 | C17 | H8 | 60.0° | 60.0° |
| C3 | O16 | C17 | H9 | 60.0° | 180.0° |
| O16 | C3 | N18 | H10 | 120.7° | 12.8° |
| C2 | C3 | C4 | N18 | 122.7° | 113.9° |
| C3 | C2 | N1 | S8 | 121.8° | 115.7° |
| C3 | C2 | N1 | H1 | 114.7° | 116.8° |
| C3 | C2 | S8 | H1 | 136.1° | 137.7° |
| C2 | C3 | C4 | O5 | 175.5° | 163.6° |
| C2 | C3 | C4 | N1 | 10.1° | 16.2° |
| C3 | C2 | N1 | C11 | 167.9° | 159.8° |
| C2 | C3 | N18 | C19 | 72.9° | 60.0° |
| C3 | C2 | S8 | C9 | 156.0° | 145.6° |
| C2 | C3 | N18 | H10 | 107.1° | 120.0° |
| C4 | C3 | C2 | S8 | 119.0° | 120.9° |
| C3 | C4 | O5 | N1 | 172.3° | 179.8° |
| C3 | C4 | N1 | C11 | 167.7° | 158.8° |
| C4 | C3 | N18 | C19 | 170.1° | 34.7° |
| C4 | C3 | C2 | H1 | 106.4° | 102.1° |
| C4 | C3 | N18 | H10 | 9.9° | 145.4° |
| N18 | C3 | C2 | N1 | 101.9° | 99.2° |
| N18 | C3 | C2 | S8 | 7.9° | 7.2° |
| C3 | N18 | C19 | O21 | 10.4° | 0.1° |
| N18 | C3 | C4 | O5 | 61.8° | 82.5° |
| N18 | C3 | C4 | N1 | 112.6° | 97.7° |
| C3 | N18 | C19 | H10 | 180.0° | 179.9° |
| C3 | N18 | C19 | C20 | 170.3° | 180.0° |
| N18 | C3 | C2 | H1 | 142.6° | 144.3° |
| N1 | C2 | S8 | H1 | 126.2° | 128.4° |
| C2 | N1 | C4 | O5 | 174.9° | 163.4° |
| C2 | N1 | C4 | C11 | 178.2° | 175.2° |
| N1 | C2 | S8 | C9 | 58.2° | 51.7° |
| C2 | N1 | C11 | C10 | 7.5° | 16.1° |
| C2 | N1 | C11 | C12 | 179.5° | 163.9° |
| S8 | C2 | N1 | C4 | 132.3° | 132.1° |
| S8 | C2 | N1 | C11 | 46.2° | 44.2° |
| C2 | S8 | C9 | C10 | 52.2° | 43.6° |
| C2 | S8 | C9 | H2 | 68.8° | 77.0° |
| C2 | S8 | C9 | H3 | 173.1° | 164.3° |
| O21 | C19 | N18 | C20 | 179.4° | 180.0° |
| O21 | C19 | C20 | C23 | 75.5° | 0.0° |
| O21 | C19 | N18 | H10 | 169.6° | 180.0° |
| O21 | C19 | C20 | H11 | 45.2° | 120.0° |
| O21 | C19 | C20 | H12 | 163.9° | 120.0° |
| O5 | C4 | N1 | C11 | 6.9° | 21.4° |
| C4 | N1 | C11 | C10 | 170.2° | 157.9° |
| C4 | N1 | C11 | C12 | 2.8° | 22.1° |
| C4 | N1 | C2 | H1 | 104.2° | 100.4° |
| N1 | C11 | C10 | C9 | 4.7° | 2.2° |
| N1 | C11 | C10 | C12 | 172.1° | 180.0° |
| N1 | C11 | C10 | C15 | 179.1° | 177.8° |
| N1 | C11 | C12 | O13 | 122.9° | 6.3° |
| N1 | C11 | C12 | O14 | 57.6° | 173.8° |
| C11 | N1 | C2 | H1 | 77.3° | 83.4° |
| N18 | C19 | C20 | C23 | 103.8° | 180.0° |
| N18 | C19 | C20 | H11 | 135.5° | 60.0° |
| N18 | C19 | C20 | H12 | 16.8° | 60.0° |
| C19 | C20 | C23 | H11 | 120.7° | 120.0° |
| C19 | C20 | C23 | H12 | 120.6° | 120.0° |
| C19 | C20 | C23 | C27 | 2.8° | 90.0° |
| C19 | C20 | C23 | S24 | 179.4° | 89.7° |
| C20 | C19 | N18 | H10 | 9.7° | 0.0° |
| C19 | C20 | H11 | H12 | 118.0° | 120.0° |
| N33 | C31 | O30 | O32 | 178.3° | 179.9° |
| N33 | C31 | O30 | C15 | 163.6° | 175.0° |
| C31 | N33 | H16 | H17 | 179.9° | 179.9° |
| S8 | C9 | C10 | H2 | 120.9° | 120.6° |
| S8 | C9 | C10 | H3 | 120.9° | 120.6° |
| S8 | C9 | C10 | C11 | 25.0° | 21.6° |
| S8 | C9 | C10 | C15 | 151.4° | 158.3° |
| C9 | S8 | C2 | H1 | 67.9° | 76.7° |
| S8 | C9 | H2 | H3 | 117.1° | 118.7° |
| C9 | C10 | C11 | C15 | 176.3° | 180.0° |
| C9 | C10 | C11 | C12 | 167.4° | 177.8° |
| C9 | C10 | C15 | O30 | 61.8° | 3.9° |
| C10 | C9 | H2 | H3 | 117.1° | 118.9° |
| C9 | C10 | C15 | H4 | 178.3° | 116.1° |
| C9 | C10 | C15 | H5 | 58.2° | 123.9° |
| C11 | C10 | C15 | O30 | 121.7° | 176.1° |
| C10 | C11 | C12 | O13 | 64.9° | 173.7° |
| C10 | C11 | C12 | O14 | 114.7° | 6.2° |
| C11 | C10 | C9 | H2 | 95.9° | 99.0° |
| C11 | C10 | C9 | H3 | 146.0° | 142.2° |
| C11 | C10 | C15 | H4 | 1.8° | 63.8° |
| C11 | C10 | C15 | H5 | 118.4° | 56.1° |
| C12 | C11 | C10 | C15 | 8.8° | 2.2° |
| C11 | C12 | O13 | O14 | 179.5° | 179.9° |
| C11 | C12 | O14 | H6 | 179.5° | 175.0° |
| C31 | O30 | C15 | C10 | 164.6° | 175.0° |
| C31 | O30 | C15 | H4 | 44.7° | 64.9° |
| C31 | O30 | C15 | H5 | 75.5° | 55.1° |
| O30 | C31 | N33 | H16 | 178.5° | 5.1° |
| O30 | C31 | N33 | H17 | 1.5° | 175.0° |
| O30 | C15 | C10 | H4 | 119.9° | 120.1° |
| O30 | C15 | C10 | H5 | 119.9° | 120.0° |
| C15 | O30 | C31 | O32 | 18.0° | 5.1° |
| O30 | C15 | H4 | H5 | 120.3° | 120.0° |
| C20 | C23 | C27 | S24 | 178.1° | 179.7° |
| C20 | C23 | C27 | C26 | 178.0° | 179.8° |
| C20 | C23 | S24 | C25 | 178.7° | 180.0° |
| C23 | C20 | H11 | H12 | 118.0° | 120.0° |
| C20 | C23 | C27 | H15 | 2.0° | 0.0° |
| C15 | C10 | C9 | H2 | 87.7° | 81.1° |
| C15 | C10 | C9 | H3 | 30.4° | 37.7° |
| C10 | C15 | H4 | H5 | 120.2° | 120.0° |
| O13 | C12 | O14 | H6 | 0.0° | 5.0° |
| O32 | C31 | N33 | H16 | 0.0° | 175.0° |
| O32 | C31 | N33 | H17 | 180.0° | 4.9° |
| C23 | C27 | C26 | H15 | 180.0° | 179.8° |
| C27 | C23 | S24 | C25 | 0.4° | 0.2° |
| C23 | C27 | C26 | C25 | 0.7° | 0.4° |
| C27 | C23 | C20 | H11 | 117.9° | 30.0° |
| C27 | C23 | C20 | H12 | 123.4° | 150.0° |
| C23 | C27 | C26 | H14 | 179.3° | 179.8° |
| S24 | C23 | C27 | C26 | 0.1° | 0.4° |
| C23 | S24 | C25 | C26 | 0.8° | 0.0° |
| S24 | C23 | C20 | H11 | 60.0° | 150.3° |
| S24 | C23 | C20 | H12 | 58.7° | 30.3° |
| C23 | S24 | C25 | H13 | 179.2° | 180.0° |
| S24 | C23 | C27 | H15 | 179.9° | 179.8° |
| C27 | C26 | C25 | S24 | 1.0° | 0.2° |
| C27 | C26 | C25 | H14 | 180.0° | 179.8° |
| C27 | C26 | C25 | H13 | 179.0° | 179.8° |
| S24 | C25 | C26 | H13 | 180.0° | 180.0° |
| S24 | C25 | C26 | H14 | 179.0° | 180.0° |
| C25 | C26 | C27 | H15 | 179.3° | 179.8° |
| H7 | C17 | H8 | H9 | 120.0° | 120.0° |
| H13 | C25 | C26 | H14 | 0.9° | 0.0° |
| H14 | C26 | C27 | H15 | 0.7° | 0.0° |
