FWC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.36Å | Aromatic |
| C1 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C1 | N5 | sing | 1.37Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.36Å | Aromatic |
| C2 | N4 | sing | 1.35Å | 1.35Å | Aromatic |
| C3 | N1 | doub | 1.33Å | 1.37Å | Aromatic |
| C3 | N3 | sing | 1.38Å | 1.35Å | |
| C4 | N4 | doub | 1.30Å | 1.33Å | Aromatic |
| C4 | N5 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.41Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.42Å | Aromatic |
| C5 | C7 | sing | 1.55Å | 1.52Å | |
| C5 | N5 | sing | 1.46Å | 1.48Å | |
| C5 | O3 | sing | 1.44Å | 1.45Å | |
| C7 | C8 | sing | 1.55Å | 1.52Å | |
| C7 | O1 | sing | 1.43Å | 1.49Å | |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| C8 | O2 | sing | 1.43Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.56Å | |
| C9 | O3 | sing | 1.44Å | 1.47Å | |
| C10 | O4 | sing | 1.43Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | N6 | sing | 1.47Å | 1.48Å | |
| C12 | S1 | sing | 1.81Å | 1.83Å | |
| C13 | C15 | sing | 1.51Å | 1.55Å | |
| C13 | N6 | sing | 1.35Å | 1.34Å | |
| C13 | O5 | doub | 1.21Å | 1.24Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | N7 | sing | 1.46Å | 1.48Å | |
| C16 | C21 | sing | 1.51Å | 1.51Å | |
| C16 | N7 | sing | 1.35Å | 1.37Å | |
| C16 | O6 | doub | 1.21Å | 1.23Å | |
| C17 | C19 | sing | 1.53Å | 1.60Å | |
| C17 | O8 | sing | 1.43Å | 1.44Å | |
| C18 | C19 | sing | 1.53Å | 1.58Å | |
| C19 | C20 | sing | 1.53Å | 1.57Å | |
| C19 | C21 | sing | 1.53Å | 1.57Å | |
| C21 | O7 | sing | 1.43Å | 1.46Å | |
| C22 | C23 | sing | 1.47Å | 1.44Å | |
| C22 | O17 | doub | 1.22Å | 1.23Å | |
| C22 | S1 | sing | 1.76Å | 1.72Å | |
| C23 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | C28 | doub | 1.40Å | 1.43Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C28 | sing | 1.39Å | 1.43Å | Aromatic |
| C28 | N8 | sing | 1.39Å | 1.35Å | |
| C29 | N8 | sing | 1.46Å | 1.45Å | |
| O2 | P3 | sing | 1.61Å | 1.65Å | |
| O4 | P2 | sing | 1.61Å | 1.72Å | |
| O8 | P1 | sing | 1.61Å | 1.70Å | |
| O9 | P1 | sing | 1.61Å | 1.79Å | |
| O9 | P2 | sing | 1.61Å | 1.65Å | |
| O10 | P1 | doub | 1.48Å | 1.54Å | |
| O11 | P1 | sing | 1.61Å | 1.71Å | |
| O12 | P2 | doub | 1.48Å | 1.49Å | |
| O13 | P2 | sing | 1.61Å | 1.66Å | |
| O14 | P3 | doub | 1.48Å | 1.70Å | |
| O15 | P3 | sing | 1.61Å | 1.67Å | |
| O16 | P3 | sing | 1.61Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H28 | sing | 1.08Å | 1.08Å | |
| C25 | H30 | sing | 1.08Å | 1.08Å | |
| C26 | H32 | sing | 1.08Å | 1.08Å | |
| C27 | H33 | sing | 1.08Å | 1.08Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| N3 | H38 | sing | 0.97Å | 1.00Å | |
| N3 | H39 | sing | 0.97Å | 1.00Å | |
| N6 | H40 | sing | 0.97Å | 1.00Å | |
| N7 | H41 | sing | 0.97Å | 1.00Å | |
| N8 | H42 | sing | 0.97Å | 1.00Å | |
| O1 | H44 | sing | 0.97Å | 0.95Å | |
| O7 | H45 | sing | 0.97Å | 0.95Å | |
| O11 | H46 | sing | 0.97Å | 0.95Å | |
| O13 | H47 | sing | 0.97Å | 0.95Å | |
| O15 | H48 | sing | 0.97Å | 0.95Å | |
| O16 | H49 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N2 | 126.7° | 119.1° |
| C2 | C1 | N5 | 102.6° | 106.0° |
| C1 | C2 | C3 | 117.4° | 118.2° |
| C1 | C2 | N4 | 111.7° | 107.1° |
| N2 | C1 | N5 | 130.5° | 134.9° |
| C1 | N2 | C6 | 114.5° | 120.6° |
| C1 | N5 | C4 | 111.9° | 107.4° |
| C1 | N5 | C5 | 122.8° | 126.3° |
| C3 | C2 | N4 | 130.6° | 134.7° |
| C2 | C3 | N1 | 120.5° | 118.4° |
| C2 | C3 | N3 | 113.1° | 120.8° |
| C2 | N4 | C4 | 106.4° | 109.4° |
| N1 | C3 | N3 | 125.6° | 120.8° |
| C3 | N1 | C6 | 121.0° | 121.2° |
| C3 | N3 | H38 | 109.5° | 120.0° |
| C3 | N3 | H39 | 109.5° | 120.0° |
| N4 | C4 | N5 | 107.2° | 110.0° |
| N4 | C4 | H1 | 126.4° | 125.0° |
| C4 | N5 | C5 | 121.7° | 126.3° |
| N5 | C4 | H1 | 126.4° | 125.0° |
| N1 | C6 | N2 | 119.3° | 122.5° |
| N1 | C6 | H3 | 120.3° | 118.8° |
| N2 | C6 | H3 | 120.4° | 118.8° |
| C7 | C5 | N5 | 124.4° | 110.6° |
| C7 | C5 | O3 | 120.5° | 103.5° |
| C5 | C7 | C8 | 89.2° | 102.1° |
| C5 | C7 | O1 | 127.8° | 110.9° |
| C7 | C5 | H2 | 102.1° | 110.7° |
| C5 | C7 | H4 | 102.5° | 110.9° |
| N5 | C5 | O3 | 101.3° | 110.6° |
| N5 | C5 | H2 | 102.5° | 110.5° |
| C5 | O3 | C9 | 102.8° | 107.0° |
| O3 | C5 | H2 | 102.7° | 110.7° |
| C8 | C7 | O1 | 127.9° | 110.9° |
| C7 | C8 | C9 | 114.0° | 104.2° |
| C7 | C8 | O2 | 115.1° | 110.5° |
| C8 | C7 | H4 | 102.5° | 110.9° |
| C7 | C8 | H5 | 101.5° | 110.5° |
| O1 | C7 | H4 | 102.8° | 110.9° |
| C7 | O1 | H44 | 109.5° | 114.0° |
| C9 | C8 | O2 | 119.0° | 110.5° |
| C8 | C9 | C10 | 123.8° | 109.9° |
| C8 | C9 | O3 | 101.9° | 107.3° |
| C9 | C8 | H5 | 101.4° | 110.5° |
| C8 | C9 | H6 | 106.8° | 109.9° |
| C8 | O2 | P3 | 122.3° | 123.0° |
| O2 | C8 | H5 | 102.0° | 110.5° |
| C10 | C9 | O3 | 109.3° | 109.9° |
| C9 | C10 | O4 | 120.3° | 109.5° |
| C10 | C9 | H6 | 106.5° | 109.9° |
| C9 | C10 | H7 | 106.7° | 109.5° |
| C9 | C10 | H8 | 106.7° | 109.5° |
| O3 | C9 | H6 | 107.6° | 110.0° |
| C10 | O4 | P2 | 142.9° | 123.0° |
| O4 | C10 | H7 | 106.7° | 109.4° |
| O4 | C10 | H8 | 106.7° | 109.5° |
| C12 | C11 | N6 | 99.9° | 109.5° |
| C11 | C12 | S1 | 103.1° | 109.5° |
| C12 | C11 | H9 | 111.8° | 109.5° |
| C12 | C11 | H10 | 111.8° | 109.5° |
| C11 | C12 | H11 | 111.0° | 109.5° |
| C11 | C12 | H12 | 111.0° | 109.4° |
| C11 | N6 | C13 | 125.7° | 120.0° |
| N6 | C11 | H9 | 111.8° | 109.5° |
| N6 | C11 | H10 | 111.8° | 109.5° |
| C11 | N6 | H40 | 117.2° | 120.0° |
| C12 | S1 | C22 | 129.8° | 100.0° |
| S1 | C12 | H11 | 111.0° | 109.5° |
| S1 | C12 | H12 | 111.0° | 109.5° |
| C15 | C13 | N6 | 115.1° | 120.0° |
| C15 | C13 | O5 | 115.9° | 120.0° |
| C13 | C15 | C14 | 115.0° | 109.5° |
| C13 | C15 | H15 | 108.1° | 109.5° |
| C13 | C15 | H16 | 108.1° | 109.5° |
| N6 | C13 | O5 | 128.8° | 120.0° |
| C13 | N6 | H40 | 117.2° | 120.0° |
| C15 | C14 | N7 | 97.2° | 109.5° |
| C15 | C14 | H13 | 112.5° | 109.5° |
| C15 | C14 | H14 | 112.4° | 109.5° |
| C14 | C15 | H15 | 108.0° | 109.4° |
| C14 | C15 | H16 | 108.1° | 109.5° |
| C14 | N7 | C16 | 120.0° | 120.0° |
| N7 | C14 | H13 | 112.4° | 109.5° |
| N7 | C14 | H14 | 112.5° | 109.5° |
| C14 | N7 | H41 | 120.0° | 120.0° |
| C21 | C16 | N7 | 115.0° | 120.0° |
| C21 | C16 | O6 | 99.0° | 120.0° |
| C16 | C21 | C19 | 109.7° | 109.5° |
| C16 | C21 | O7 | 100.3° | 109.4° |
| C16 | C21 | H25 | 106.6° | 109.4° |
| N7 | C16 | O6 | 131.2° | 120.0° |
| C16 | N7 | H41 | 120.0° | 120.0° |
| C19 | C17 | O8 | 121.9° | 109.5° |
| C17 | C19 | C18 | 78.8° | 109.5° |
| C17 | C19 | C20 | 85.2° | 109.5° |
| C17 | C19 | C21 | 107.2° | 109.5° |
| C19 | C17 | H17 | 106.3° | 109.5° |
| C19 | C17 | H18 | 106.3° | 109.4° |
| C17 | O8 | P1 | 151.3° | 123.0° |
| O8 | C17 | H17 | 106.3° | 109.5° |
| O8 | C17 | H18 | 106.3° | 109.5° |
| C18 | C19 | C20 | 127.7° | 109.5° |
| C18 | C19 | C21 | 132.4° | 109.5° |
| C19 | C18 | H19 | 109.5° | 109.5° |
| C19 | C18 | H20 | 109.4° | 109.5° |
| C19 | C18 | H21 | 109.5° | 109.5° |
| C20 | C19 | C21 | 99.9° | 109.5° |
| C19 | C20 | H22 | 109.5° | 109.5° |
| C19 | C20 | H23 | 109.5° | 109.5° |
| C19 | C20 | H24 | 109.5° | 109.5° |
| C19 | C21 | O7 | 125.8° | 109.5° |
| C19 | C21 | H25 | 105.9° | 109.5° |
| O7 | C21 | H25 | 107.2° | 109.5° |
| C21 | O7 | H45 | 109.5° | 114.0° |
| C23 | C22 | O17 | 138.1° | 120.0° |
| C23 | C22 | S1 | 139.6° | 120.0° |
| C22 | C23 | C25 | 137.2° | 120.3° |
| C22 | C23 | C28 | 125.0° | 120.2° |
| O17 | C22 | S1 | 82.3° | 120.0° |
| C25 | C23 | C28 | 96.9° | 119.6° |
| C23 | C25 | C24 | 139.3° | 120.0° |
| C23 | C25 | H30 | 110.3° | 120.0° |
| C23 | C28 | C26 | 126.3° | 119.7° |
| C23 | C28 | N8 | 111.8° | 120.2° |
| C25 | C24 | C27 | 100.5° | 120.3° |
| C25 | C24 | H28 | 129.8° | 119.8° |
| C24 | C25 | H30 | 110.3° | 120.0° |
| C24 | C27 | C26 | 123.7° | 120.4° |
| C27 | C24 | H28 | 129.7° | 119.8° |
| C24 | C27 | H33 | 118.2° | 119.8° |
| C27 | C26 | C28 | 115.0° | 120.1° |
| C27 | C26 | H32 | 122.5° | 120.0° |
| C26 | C27 | H33 | 118.2° | 119.8° |
| C26 | C28 | N8 | 113.8° | 120.2° |
| C28 | C26 | H32 | 122.5° | 120.0° |
| C28 | N8 | C29 | 133.7° | 120.0° |
| C28 | N8 | H42 | 103.1° | 120.0° |
| N8 | C29 | H35 | 109.5° | 109.5° |
| N8 | C29 | H36 | 109.5° | 109.5° |
| N8 | C29 | H37 | 109.5° | 109.5° |
| C29 | N8 | H42 | 103.1° | 120.0° |
| O2 | P3 | O14 | 108.2° | 109.5° |
| O2 | P3 | O15 | 85.7° | 109.5° |
| O2 | P3 | O16 | 124.3° | 109.5° |
| O4 | P2 | O9 | 93.9° | 109.5° |
| O4 | P2 | O12 | 103.8° | 109.5° |
| O4 | P2 | O13 | 120.6° | 109.5° |
| O8 | P1 | O9 | 87.4° | 109.5° |
| O8 | P1 | O10 | 103.3° | 109.5° |
| O8 | P1 | O11 | 130.7° | 109.5° |
| P1 | O9 | P2 | 137.9° | 134.0° |
| O9 | P1 | O10 | 115.1° | 109.5° |
| O9 | P1 | O11 | 74.6° | 109.5° |
| O9 | P2 | O12 | 116.6° | 109.5° |
| O9 | P2 | O13 | 115.1° | 109.5° |
| O10 | P1 | O11 | 125.9° | 109.4° |
| P1 | O11 | H46 | 109.5° | 114.0° |
| O12 | P2 | O13 | 106.6° | 109.4° |
| P2 | O13 | H47 | 109.5° | 114.0° |
| O14 | P3 | O15 | 123.7° | 109.5° |
| O14 | P3 | O16 | 106.5° | 109.5° |
| O15 | P3 | O16 | 108.8° | 109.4° |
| P3 | O15 | H48 | 109.5° | 114.0° |
| P3 | O16 | H49 | 109.5° | 114.0° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.4° |
| H19 | C18 | H21 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H22 | C20 | H23 | 109.5° | 109.5° |
| H22 | C20 | H24 | 109.4° | 109.5° |
| H23 | C20 | H24 | 109.5° | 109.5° |
| H35 | C29 | H36 | 109.4° | 109.4° |
| H35 | C29 | H37 | 109.5° | 109.5° |
| H36 | C29 | H37 | 109.5° | 109.5° |
| H38 | N3 | H39 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N2 | N5 | 172.3° | 179.6° |
| C1 | C2 | C3 | N4 | 174.1° | 180.0° |
| C1 | C2 | C3 | N1 | 2.5° | 0.0° |
| C1 | C2 | C3 | N3 | 167.7° | 180.0° |
| C1 | C2 | N4 | C4 | 0.8° | 0.0° |
| C2 | C1 | N5 | C4 | 4.7° | 0.4° |
| C2 | C1 | N2 | C6 | 9.6° | 0.1° |
| C2 | C1 | N5 | C5 | 154.2° | 180.0° |
| N2 | C1 | C2 | C3 | 8.5° | 0.1° |
| N2 | C1 | C2 | N4 | 176.3° | 179.9° |
| N2 | C1 | N5 | C4 | 178.4° | 180.0° |
| C1 | N2 | C6 | N1 | 5.1° | 0.0° |
| N2 | C1 | N5 | C5 | 19.5° | 0.3° |
| C1 | N2 | C6 | H3 | 174.9° | 180.0° |
| N5 | C1 | C2 | C3 | 177.5° | 179.8° |
| N5 | C1 | C2 | N4 | 2.3° | 0.2° |
| C1 | N5 | C4 | N4 | 5.5° | 0.4° |
| C1 | N5 | C4 | C5 | 159.2° | 179.7° |
| N5 | C1 | N2 | C6 | 178.1° | 179.7° |
| C1 | N5 | C5 | C7 | 77.4° | 85.0° |
| C1 | N5 | C5 | O3 | 142.8° | 160.9° |
| C1 | N5 | C4 | H1 | 174.5° | 179.9° |
| C1 | N5 | C5 | H2 | 36.9° | 37.9° |
| C2 | C3 | N1 | N3 | 168.8° | 179.9° |
| C3 | C2 | N4 | C4 | 173.5° | 180.0° |
| C2 | C3 | N1 | C6 | 1.2° | 0.0° |
| C2 | C3 | N3 | H38 | 169.6° | 0.0° |
| C2 | C3 | N3 | H39 | 49.5° | 180.0° |
| N4 | C2 | C3 | N1 | 176.6° | 180.0° |
| N4 | C2 | C3 | N3 | 6.4° | 0.1° |
| C2 | N4 | C4 | N5 | 3.7° | 0.3° |
| C2 | N4 | C4 | H1 | 176.3° | 179.9° |
| C3 | N1 | C6 | N2 | 0.2° | 0.0° |
| C3 | N1 | C6 | H3 | 179.8° | 180.0° |
| N1 | C3 | N3 | H38 | 0.0° | 180.0° |
| N1 | C3 | N3 | H39 | 120.0° | 0.1° |
| N3 | C3 | N1 | C6 | 170.0° | 179.9° |
| C3 | N3 | H38 | H39 | 120.0° | 179.9° |
| N4 | C4 | N5 | H1 | 180.0° | 179.7° |
| N4 | C4 | N5 | C5 | 153.7° | 179.9° |
| C4 | N5 | C5 | C7 | 79.5° | 94.6° |
| C4 | N5 | C5 | O3 | 60.3° | 19.5° |
| C4 | N5 | C5 | H2 | 166.2° | 142.5° |
| N1 | C6 | N2 | H3 | 180.0° | 180.0° |
| C7 | C5 | N5 | O3 | 139.8° | 114.1° |
| C7 | C5 | N5 | H2 | 114.3° | 122.9° |
| C7 | C5 | O3 | H2 | 112.5° | 118.6° |
| C5 | C7 | C8 | O1 | 139.9° | 118.1° |
| C5 | C7 | C8 | H4 | 102.7° | 118.2° |
| C5 | C7 | O1 | H4 | 117.2° | 123.7° |
| C5 | C7 | C8 | C9 | 33.1° | 20.9° |
| C5 | C7 | C8 | O2 | 109.4° | 97.8° |
| C7 | C5 | O3 | C9 | 8.3° | 40.1° |
| C5 | C7 | C8 | H5 | 141.3° | 139.6° |
| C5 | C7 | O1 | H44 | 180.0° | 61.5° |
| N5 | C5 | O3 | H2 | 105.7° | 122.9° |
| N5 | C5 | C7 | C8 | 157.8° | 155.5° |
| N5 | C5 | C7 | O1 | 62.2° | 86.3° |
| N5 | C5 | O3 | C9 | 150.1° | 158.6° |
| C5 | N5 | C4 | H1 | 26.3° | 0.3° |
| N5 | C5 | C7 | H4 | 55.1° | 37.3° |
| O3 | C5 | C7 | C8 | 25.1° | 37.1° |
| O3 | C5 | C7 | O1 | 165.0° | 155.2° |
| C5 | O3 | C9 | C8 | 13.5° | 26.5° |
| C5 | O3 | C9 | C10 | 119.1° | 145.9° |
| O3 | C5 | C7 | H4 | 77.6° | 81.2° |
| C5 | O3 | C9 | H6 | 125.6° | 93.0° |
| C8 | C7 | O1 | H4 | 117.3° | 123.7° |
| C7 | C8 | C9 | O2 | 141.0° | 118.7° |
| C7 | C8 | C9 | H5 | 108.2° | 118.7° |
| C7 | C8 | O2 | H5 | 109.0° | 122.6° |
| C7 | C8 | C9 | C10 | 90.2° | 121.4° |
| C7 | C8 | C9 | O3 | 33.0° | 2.0° |
| C7 | C8 | O2 | P3 | 98.2° | 121.4° |
| C8 | C7 | C5 | H2 | 87.8° | 81.6° |
| C7 | C8 | C9 | H6 | 145.8° | 117.6° |
| C8 | C7 | O1 | H44 | 54.5° | 174.1° |
| O1 | C7 | C8 | C9 | 173.1° | 139.0° |
| O1 | C7 | C8 | O2 | 30.5° | 20.3° |
| O1 | C7 | C5 | H2 | 52.2° | 36.5° |
| O1 | C7 | C8 | H5 | 78.8° | 102.3° |
| C9 | C8 | O2 | H5 | 110.4° | 122.6° |
| C8 | C9 | C10 | O3 | 119.8° | 117.8° |
| C8 | C9 | C10 | H6 | 124.1° | 121.0° |
| C8 | C9 | O3 | H6 | 112.1° | 119.5° |
| C8 | C9 | C10 | O4 | 13.5° | 175.0° |
| C9 | C8 | O2 | P3 | 121.2° | 123.8° |
| C9 | C8 | C7 | H4 | 69.5° | 97.3° |
| C8 | C9 | C10 | H7 | 108.0° | 55.1° |
| C8 | C9 | C10 | H8 | 135.0° | 65.0° |
| O2 | C8 | C9 | C10 | 128.7° | 119.9° |
| O2 | C8 | C9 | O3 | 108.0° | 120.7° |
| C8 | O2 | P3 | O14 | 93.7° | 55.0° |
| C8 | O2 | P3 | O15 | 142.1° | 65.1° |
| C8 | O2 | P3 | O16 | 32.2° | 175.0° |
| O2 | C8 | C7 | H4 | 147.9° | 144.0° |
| O2 | C8 | C9 | H6 | 4.7° | 1.1° |
| C10 | C9 | O3 | H6 | 115.3° | 121.1° |
| C9 | C10 | O4 | H7 | 121.5° | 120.0° |
| C9 | C10 | O4 | H8 | 121.5° | 120.0° |
| C9 | C10 | O4 | P2 | 101.3° | 180.0° |
| C10 | C9 | C8 | H5 | 18.0° | 2.7° |
| C9 | C10 | H7 | H8 | 115.1° | 120.0° |
| O3 | C9 | C10 | O4 | 133.4° | 67.2° |
| C9 | O3 | C5 | H2 | 104.3° | 78.5° |
| O3 | C9 | C8 | H5 | 141.2° | 116.7° |
| O3 | C9 | C10 | H7 | 11.9° | 172.9° |
| O3 | C9 | C10 | H8 | 105.1° | 52.8° |
| C10 | O4 | P2 | O9 | 61.2° | 175.0° |
| C10 | O4 | P2 | O12 | 57.4° | 54.9° |
| C10 | O4 | P2 | O13 | 176.5° | 65.0° |
| O4 | C10 | C9 | H6 | 110.6° | 54.0° |
| O4 | C10 | H7 | H8 | 115.1° | 120.0° |
| C12 | C11 | N6 | H9 | 118.4° | 120.0° |
| C12 | C11 | N6 | H10 | 118.4° | 120.0° |
| C11 | C12 | S1 | H11 | 119.0° | 120.0° |
| C11 | C12 | S1 | H12 | 119.0° | 120.0° |
| C12 | C11 | N6 | C13 | 59.9° | 180.0° |
| C11 | C12 | S1 | C22 | 125.2° | 180.0° |
| C12 | C11 | H9 | H10 | 124.5° | 120.0° |
| C11 | C12 | H11 | H12 | 122.9° | 119.9° |
| C12 | C11 | N6 | H40 | 120.0° | 0.0° |
| N6 | C11 | C12 | S1 | 154.7° | 180.0° |
| C11 | N6 | C13 | C15 | 173.7° | 180.0° |
| C11 | N6 | C13 | H40 | 180.0° | 180.0° |
| C11 | N6 | C13 | O5 | 0.6° | 0.0° |
| N6 | C11 | H9 | H10 | 124.4° | 120.0° |
| N6 | C11 | C12 | H11 | 86.3° | 60.0° |
| N6 | C11 | C12 | H12 | 35.7° | 59.9° |
| C12 | S1 | C22 | C23 | 132.8° | 180.0° |
| C12 | S1 | C22 | O17 | 49.9° | 0.0° |
| S1 | C12 | C11 | H9 | 86.9° | 60.0° |
| S1 | C12 | C11 | H10 | 36.3° | 60.0° |
| S1 | C12 | H11 | H12 | 122.9° | 120.0° |
| C15 | C13 | N6 | O5 | 174.3° | 180.0° |
| C13 | C15 | C14 | H15 | 120.8° | 120.0° |
| C13 | C15 | C14 | H16 | 120.8° | 120.0° |
| C13 | C15 | C14 | N7 | 175.1° | 180.0° |
| C13 | C15 | C14 | H13 | 57.2° | 60.0° |
| C13 | C15 | C14 | H14 | 66.9° | 60.0° |
| C13 | C15 | H15 | H16 | 117.5° | 120.0° |
| C15 | C13 | N6 | H40 | 6.3° | 0.0° |
| N6 | C13 | C15 | C14 | 80.4° | 180.0° |
| C13 | N6 | C11 | H9 | 58.5° | 60.0° |
| C13 | N6 | C11 | H10 | 178.4° | 60.0° |
| N6 | C13 | C15 | H15 | 40.4° | 60.0° |
| N6 | C13 | C15 | H16 | 158.8° | 60.0° |
| O5 | C13 | C15 | C14 | 94.7° | 0.0° |
| O5 | C13 | C15 | H15 | 144.6° | 120.0° |
| O5 | C13 | C15 | H16 | 26.2° | 120.0° |
| O5 | C13 | N6 | H40 | 179.4° | 180.0° |
| C15 | C14 | N7 | H13 | 118.0° | 120.0° |
| C15 | C14 | N7 | H14 | 117.9° | 120.0° |
| C15 | C14 | N7 | C16 | 81.5° | 180.0° |
| C15 | C14 | H13 | H14 | 125.8° | 120.0° |
| C14 | C15 | H15 | H16 | 117.4° | 120.0° |
| C15 | C14 | N7 | H41 | 98.5° | 0.0° |
| C14 | N7 | C16 | C21 | 170.5° | 175.4° |
| C14 | N7 | C16 | H41 | 180.0° | 180.0° |
| C14 | N7 | C16 | O6 | 40.8° | 4.6° |
| N7 | C14 | H13 | H14 | 125.8° | 120.0° |
| N7 | C14 | C15 | H15 | 64.1° | 60.0° |
| N7 | C14 | C15 | H16 | 54.3° | 60.0° |
| C21 | C16 | N7 | O6 | 129.7° | 180.0° |
| C16 | C21 | C19 | C17 | 174.3° | 61.8° |
| C16 | C21 | C19 | C18 | 83.9° | 58.2° |
| C16 | C21 | C19 | C20 | 97.7° | 178.2° |
| C16 | C21 | C19 | O7 | 119.6° | 120.0° |
| C16 | C21 | C19 | H25 | 114.7° | 119.9° |
| C16 | C21 | O7 | H25 | 111.1° | 120.0° |
| C21 | C16 | N7 | H41 | 9.6° | 4.6° |
| C16 | C21 | O7 | H45 | 180.0° | 60.0° |
| N7 | C16 | C21 | C19 | 114.6° | 70.2° |
| N7 | C16 | C21 | O7 | 19.6° | 169.8° |
| C16 | N7 | C14 | H13 | 160.5° | 60.0° |
| C16 | N7 | C14 | H14 | 36.4° | 60.0° |
| N7 | C16 | C21 | H25 | 131.2° | 49.7° |
| O6 | C16 | C21 | C19 | 101.3° | 109.8° |
| O6 | C16 | C21 | O7 | 124.5° | 10.2° |
| O6 | C16 | C21 | H25 | 12.9° | 130.3° |
| O6 | C16 | N7 | H41 | 139.2° | 175.4° |
| C19 | C17 | O8 | H17 | 121.7° | 120.0° |
| C19 | C17 | O8 | H18 | 121.7° | 120.0° |
| C17 | C19 | C18 | C20 | 74.9° | 120.0° |
| C17 | C19 | C18 | C21 | 103.2° | 120.0° |
| C17 | C19 | C20 | C21 | 106.7° | 120.0° |
| C17 | C19 | C21 | O7 | 66.1° | 58.1° |
| C19 | C17 | O8 | P1 | 159.6° | 180.0° |
| C19 | C17 | H17 | H18 | 114.4° | 120.0° |
| C17 | C19 | C18 | H19 | 180.0° | 66.8° |
| C17 | C19 | C18 | H20 | 60.0° | 173.3° |
| C17 | C19 | C18 | H21 | 60.0° | 53.2° |
| C17 | C19 | C20 | H22 | 180.0° | 55.0° |
| C17 | C19 | C20 | H23 | 60.0° | 175.0° |
| C17 | C19 | C20 | H24 | 60.0° | 65.0° |
| C17 | C19 | C21 | H25 | 59.6° | 178.2° |
| O8 | C17 | C19 | C18 | 159.9° | 60.0° |
| O8 | C17 | C19 | C20 | 70.2° | 60.0° |
| O8 | C17 | C19 | C21 | 28.7° | 180.0° |
| C17 | O8 | P1 | O9 | 156.8° | 175.0° |
| C17 | O8 | P1 | O10 | 41.6° | 55.0° |
| C17 | O8 | P1 | O11 | 136.3° | 65.0° |
| O8 | C17 | H17 | H18 | 114.4° | 120.0° |
| C18 | C19 | C20 | C21 | 178.6° | 120.0° |
| C18 | C19 | C21 | O7 | 156.6° | 178.1° |
| C18 | C19 | C17 | H17 | 38.2° | 60.0° |
| C18 | C19 | C17 | H18 | 78.4° | 180.0° |
| C19 | C18 | H19 | H20 | 120.0° | 120.0° |
| C19 | C18 | H19 | H21 | 120.0° | 120.0° |
| C19 | C18 | H20 | H21 | 120.0° | 120.1° |
| C18 | C19 | C20 | H22 | 108.1° | 175.0° |
| C18 | C19 | C20 | H23 | 131.9° | 65.0° |
| C18 | C19 | C20 | H24 | 11.9° | 55.0° |
| C18 | C19 | C21 | H25 | 30.8° | 61.8° |
| C20 | C19 | C21 | O7 | 21.9° | 61.9° |
| C20 | C19 | C17 | H17 | 168.1° | 180.0° |
| C20 | C19 | C17 | H18 | 51.5° | 60.0° |
| C20 | C19 | C18 | H19 | 105.1° | 53.2° |
| C20 | C19 | C18 | H20 | 14.9° | 66.7° |
| C20 | C19 | C18 | H21 | 134.9° | 173.2° |
| C19 | C20 | H22 | H23 | 120.0° | 120.0° |
| C19 | C20 | H22 | H24 | 120.0° | 120.0° |
| C19 | C20 | H23 | H24 | 120.0° | 120.0° |
| C20 | C19 | C21 | H25 | 147.7° | 58.2° |
| C19 | C21 | O7 | H25 | 125.2° | 120.1° |
| C21 | C19 | C17 | H17 | 93.0° | 60.0° |
| C21 | C19 | C17 | H18 | 150.4° | 60.0° |
| C21 | C19 | C18 | H19 | 76.8° | 173.2° |
| C21 | C19 | C18 | H20 | 163.2° | 53.3° |
| C21 | C19 | C18 | H21 | 43.2° | 66.8° |
| C21 | C19 | C20 | H22 | 73.3° | 65.0° |
| C21 | C19 | C20 | H23 | 46.7° | 55.0° |
| C21 | C19 | C20 | H24 | 166.7° | 175.0° |
| C19 | C21 | O7 | H45 | 56.4° | 60.0° |
| C23 | C22 | O17 | S1 | 177.4° | 180.0° |
| C22 | C23 | C25 | C28 | 168.3° | 179.8° |
| C22 | C23 | C25 | C24 | 151.8° | 180.0° |
| C22 | C23 | C28 | C26 | 160.5° | 180.0° |
| C22 | C23 | C28 | N8 | 14.1° | 0.0° |
| C22 | C23 | C25 | H30 | 28.2° | 0.0° |
| O17 | C22 | C23 | C25 | 18.8° | 174.7° |
| O17 | C22 | C23 | C28 | 147.0° | 5.1° |
| S1 | C22 | C23 | C25 | 165.1° | 5.4° |
| S1 | C22 | C23 | C28 | 29.1° | 174.9° |
| C22 | S1 | C12 | H11 | 115.8° | 60.0° |
| C22 | S1 | C12 | H12 | 6.2° | 60.0° |
| C23 | C25 | C24 | H30 | 180.0° | 179.9° |
| C23 | C25 | C24 | C27 | 53.2° | 0.1° |
| C25 | C23 | C28 | C26 | 9.9° | 0.2° |
| C25 | C23 | C28 | N8 | 156.2° | 179.8° |
| C23 | C25 | C24 | H28 | 126.7° | 180.0° |
| C28 | C23 | C25 | C24 | 39.9° | 0.2° |
| C23 | C28 | C26 | C27 | 30.5° | 0.0° |
| C23 | C28 | C26 | N8 | 145.8° | 180.0° |
| C23 | C28 | N8 | C29 | 168.1° | 172.9° |
| C28 | C23 | C25 | H30 | 140.1° | 179.8° |
| C23 | C28 | C26 | H32 | 149.5° | 179.8° |
| C23 | C28 | N8 | H42 | 68.8° | 7.0° |
| C25 | C24 | C27 | H28 | 180.0° | 180.0° |
| C25 | C24 | C27 | C26 | 15.9° | 0.3° |
| C25 | C24 | C27 | H33 | 164.1° | 180.0° |
| C24 | C27 | C26 | H33 | 180.0° | 179.8° |
| C24 | C27 | C26 | C28 | 13.6° | 0.3° |
| C27 | C24 | C25 | H30 | 126.8° | 180.0° |
| C24 | C27 | C26 | H32 | 166.4° | 180.0° |
| C27 | C26 | C28 | H32 | 180.0° | 179.7° |
| C27 | C26 | C28 | N8 | 176.3° | 180.0° |
| C26 | C27 | C24 | H28 | 164.0° | 179.7° |
| C26 | C28 | N8 | C29 | 41.1° | 7.1° |
| C28 | C26 | C27 | H33 | 166.5° | 180.0° |
| C26 | C28 | N8 | H42 | 82.0° | 173.0° |
| C28 | N8 | C29 | H42 | 123.0° | 179.9° |
| N8 | C28 | C26 | H32 | 3.6° | 0.2° |
| C28 | N8 | C29 | H35 | 180.0° | 60.0° |
| C28 | N8 | C29 | H36 | 60.0° | 180.0° |
| C28 | N8 | C29 | H37 | 60.0° | 60.1° |
| N8 | C29 | H35 | H36 | 120.0° | 120.0° |
| N8 | C29 | H35 | H37 | 120.0° | 120.0° |
| N8 | C29 | H36 | H37 | 120.0° | 120.0° |
| O2 | P3 | O14 | O15 | 97.2° | 120.1° |
| O2 | P3 | O14 | O16 | 135.7° | 120.0° |
| O2 | P3 | O15 | O16 | 124.9° | 120.0° |
| P3 | O2 | C8 | H5 | 10.8° | 1.2° |
| O2 | P3 | O15 | H48 | 109.1° | 60.0° |
| O2 | P3 | O16 | H49 | 126.6° | 180.0° |
| O4 | P2 | O9 | P1 | 63.6° | 160.0° |
| O4 | P2 | O9 | O12 | 107.5° | 120.1° |
| O4 | P2 | O9 | O13 | 126.5° | 120.0° |
| O4 | P2 | O12 | O13 | 128.2° | 120.0° |
| P2 | O4 | C10 | H7 | 20.3° | 60.1° |
| P2 | O4 | C10 | H8 | 137.2° | 60.0° |
| O4 | P2 | O13 | H47 | 117.7° | 60.0° |
| O8 | P1 | O9 | O10 | 103.5° | 120.0° |
| O8 | P1 | O9 | O11 | 133.7° | 120.0° |
| O8 | P1 | O9 | P2 | 138.8° | 160.0° |
| O8 | P1 | O10 | O11 | 178.0° | 120.0° |
| P1 | O8 | C17 | H17 | 37.9° | 60.0° |
| P1 | O8 | C17 | H18 | 78.7° | 60.0° |
| O8 | P1 | O11 | H46 | 177.4° | 60.0° |
| O9 | P1 | O10 | O11 | 88.6° | 120.0° |
| P1 | O9 | P2 | O12 | 171.1° | 40.0° |
| P1 | O9 | P2 | O13 | 62.9° | 80.0° |
| O9 | P1 | O11 | H46 | 110.1° | 60.0° |
| P2 | O9 | P1 | O10 | 35.4° | 40.0° |
| P2 | O9 | P1 | O11 | 87.5° | 80.0° |
| O9 | P2 | O12 | O13 | 130.2° | 120.0° |
| O9 | P2 | O13 | H47 | 131.0° | 60.0° |
| O10 | P1 | O11 | H46 | 0.0° | 180.0° |
| O12 | P2 | O13 | H47 | 0.0° | 180.0° |
| O14 | P3 | O15 | O16 | 126.1° | 120.0° |
| O14 | P3 | O15 | H48 | 0.0° | 180.0° |
| O14 | P3 | O16 | H49 | 0.0° | 60.0° |
| O15 | P3 | O16 | H49 | 135.5° | 60.0° |
| O16 | P3 | O15 | H48 | 126.1° | 60.0° |
| H2 | C5 | C7 | H4 | 169.6° | 160.2° |
| H4 | C7 | C8 | H5 | 38.6° | 21.4° |
| H4 | C7 | O1 | H44 | 62.8° | 62.2° |
| H5 | C8 | C9 | H6 | 106.0° | 123.7° |
| H6 | C9 | C10 | H7 | 127.9° | 66.0° |
| H6 | C9 | C10 | H8 | 10.9° | 174.0° |
| H9 | C11 | C12 | H11 | 32.1° | 60.0° |
| H9 | C11 | C12 | H12 | 154.1° | 180.0° |
| H9 | C11 | N6 | H40 | 121.5° | 120.0° |
| H10 | C11 | C12 | H11 | 155.3° | 180.0° |
| H10 | C11 | C12 | H12 | 82.7° | 60.0° |
| H10 | C11 | N6 | H40 | 1.6° | 120.0° |
| H13 | C14 | C15 | H15 | 178.0° | 180.0° |
| H13 | C14 | C15 | H16 | 63.6° | 60.0° |
| H13 | C14 | N7 | H41 | 19.5° | 120.0° |
| H14 | C14 | C15 | H15 | 53.9° | 60.0° |
| H14 | C14 | C15 | H16 | 172.2° | 180.0° |
| H14 | C14 | N7 | H41 | 143.6° | 120.0° |
| H19 | C18 | H20 | H21 | 120.0° | 120.0° |
| H22 | C20 | H23 | H24 | 119.9° | 120.0° |
| H25 | C21 | O7 | H45 | 68.9° | 179.9° |
| H28 | C24 | C25 | H30 | 53.2° | 0.0° |
| H28 | C24 | C27 | H33 | 16.0° | 0.0° |
| H32 | C26 | C27 | H33 | 13.6° | 0.2° |
| H35 | C29 | H36 | H37 | 120.0° | 120.0° |
| H35 | C29 | N8 | H42 | 57.0° | 119.9° |
| H36 | C29 | N8 | H42 | 177.0° | 0.0° |
| H37 | C29 | N8 | H42 | 63.0° | 120.0° |
