A1IW3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| N | C1 | sing | 1.47Å | 1.48Å | |
| C2 | N | sing | 1.46Å | 1.46Å | |
| C3 | N | sing | 1.35Å | 1.37Å | |
| O | C3 | doub | 1.22Å | 1.22Å | |
| N1 | C3 | sing | 1.35Å | 1.34Å | |
| C4 | N1 | sing | 1.46Å | 1.46Å | |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| C5 | O1 | sing | 1.44Å | 1.42Å | |
| O1 | C6 | sing | 1.44Å | 1.42Å | |
| C6 | C7 | sing | 1.55Å | 1.55Å | |
| C7 | C4 | sing | 1.55Å | 1.52Å | |
| F | C7 | sing | 1.40Å | 1.37Å | |
| F1 | C7 | sing | 1.40Å | 1.37Å | |
| C1 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C13 | sing | 1.47Å | 1.51Å | |
| C13 | O2 | sing | 1.44Å | 1.40Å | |
| O2 | C14 | sing | 1.44Å | 1.44Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | O3 | sing | 1.43Å | 1.44Å | |
| O3 | P | sing | 1.61Å | 1.58Å | |
| O4 | P | doub | 1.48Å | 1.48Å | |
| O5 | P | sing | 1.61Å | 1.52Å | |
| P | O6 | sing | 1.61Å | 1.59Å | |
| O6 | P1 | sing | 1.61Å | 1.58Å | |
| P1 | O7 | doub | 1.48Å | 1.47Å | |
| O8 | P1 | sing | 1.61Å | 1.55Å | |
| O9 | P1 | sing | 1.61Å | 1.53Å | |
| C16 | O9 | sing | 1.43Å | 1.44Å | |
| C17 | C16 | sing | 1.53Å | 1.50Å | |
| C17 | O10 | sing | 1.44Å | 1.44Å | |
| O10 | C18 | sing | 1.44Å | 1.41Å | |
| C18 | C19 | sing | 1.55Å | 1.54Å | |
| O11 | C19 | sing | 1.43Å | 1.42Å | |
| C19 | C20 | sing | 1.55Å | 1.53Å | |
| C20 | C17 | sing | 1.54Å | 1.52Å | |
| O12 | C20 | sing | 1.43Å | 1.42Å | |
| N3 | C18 | sing | 1.47Å | 1.46Å | |
| N3 | C21 | sing | 1.36Å | 1.37Å | Aromatic |
| C21 | N4 | doub | 1.30Å | 1.31Å | Aromatic |
| N4 | C22 | sing | 1.35Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.41Å | 1.41Å | Aromatic |
| N5 | C23 | sing | 1.38Å | 1.34Å | |
| C23 | N6 | sing | 1.33Å | 1.35Å | Aromatic |
| N6 | C24 | doub | 1.32Å | 1.34Å | Aromatic |
| C24 | N7 | sing | 1.32Å | 1.34Å | Aromatic |
| N7 | C25 | doub | 1.33Å | 1.34Å | Aromatic |
| C25 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C22 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | C14 | sing | 1.55Å | 1.52Å | |
| O13 | C26 | sing | 1.43Å | 1.42Å | |
| C27 | C26 | sing | 1.54Å | 1.54Å | |
| C13 | C27 | sing | 1.54Å | 1.54Å | |
| O14 | C27 | sing | 1.43Å | 1.42Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| O5 | H21 | sing | 0.97Å | 0.95Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.08Å | 1.08Å | |
| C24 | H34 | sing | 1.08Å | 1.08Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| N5 | H33 | sing | 0.97Å | 1.00Å | |
| N5 | H32 | sing | 0.97Å | 1.00Å | |
| O11 | H28 | sing | 0.97Å | 0.95Å | |
| O12 | H30 | sing | 0.97Å | 0.95Å | |
| O13 | H36 | sing | 0.97Å | 0.95Å | |
| O14 | H38 | sing | 0.97Å | 0.95Å | |
| O8 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 110.8° | 109.4° |
| C | C1 | C8 | 113.2° | 109.4° |
| C | C1 | H | 107.4° | 109.4° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | N | C2 | 119.8° | 120.0° |
| C1 | N | C3 | 118.2° | 120.0° |
| N | C1 | C8 | 109.8° | 109.5° |
| N | C1 | H | 107.9° | 109.5° |
| C2 | N | C3 | 121.9° | 120.0° |
| N | C2 | H5 | 109.5° | 109.5° |
| N | C2 | H4 | 109.4° | 109.5° |
| N | C2 | H6 | 109.5° | 109.5° |
| N | C3 | O | 121.8° | 120.0° |
| N | C3 | N1 | 116.4° | 120.0° |
| O | C3 | N1 | 121.8° | 120.0° |
| C3 | N1 | C4 | 121.7° | 120.0° |
| C3 | N1 | H7 | 119.1° | 120.0° |
| N1 | C4 | C5 | 112.6° | 110.5° |
| N1 | C4 | C7 | 112.9° | 110.5° |
| C4 | N1 | H7 | 119.2° | 120.0° |
| N1 | C4 | H8 | 110.2° | 110.5° |
| C4 | C5 | O1 | 106.6° | 104.8° |
| C5 | C4 | C7 | 102.2° | 104.1° |
| C4 | C5 | H10 | 110.2° | 110.4° |
| C4 | C5 | H9 | 110.2° | 110.5° |
| C5 | C4 | H8 | 109.3° | 110.6° |
| C5 | O1 | C6 | 107.8° | 105.3° |
| O1 | C5 | H10 | 110.2° | 110.4° |
| O1 | C5 | H9 | 110.2° | 110.4° |
| O1 | C6 | C7 | 104.4° | 104.8° |
| O1 | C6 | H12 | 110.8° | 110.3° |
| O1 | C6 | H11 | 110.7° | 110.4° |
| C6 | C7 | C4 | 106.6° | 104.1° |
| C6 | C7 | F | 112.3° | 110.5° |
| C6 | C7 | F1 | 112.2° | 110.5° |
| C7 | C6 | H12 | 110.7° | 110.4° |
| C7 | C6 | H11 | 110.7° | 110.4° |
| C4 | C7 | F | 110.9° | 110.5° |
| C4 | C7 | F1 | 110.5° | 110.6° |
| C7 | C4 | H8 | 109.3° | 110.5° |
| F | C7 | F1 | 104.4° | 110.6° |
| C1 | C8 | C9 | 122.1° | 120.8° |
| C1 | C8 | C12 | 120.0° | 120.8° |
| C8 | C1 | H | 107.5° | 109.5° |
| C8 | C9 | C10 | 120.2° | 119.2° |
| C9 | C8 | C12 | 117.8° | 118.4° |
| C8 | C9 | H13 | 119.9° | 120.4° |
| C9 | C10 | N2 | 120.8° | 120.8° |
| C10 | C9 | H13 | 119.9° | 120.4° |
| C9 | C10 | H14 | 119.6° | 119.6° |
| C10 | N2 | C11 | 120.2° | 121.7° |
| C10 | N2 | C13 | 119.7° | 119.1° |
| N2 | C10 | H14 | 119.6° | 119.7° |
| N2 | C11 | C12 | 120.8° | 120.8° |
| C11 | N2 | C13 | 120.2° | 119.2° |
| N2 | C11 | H15 | 119.6° | 119.6° |
| C11 | C12 | C8 | 120.2° | 119.2° |
| C12 | C11 | H15 | 119.6° | 119.7° |
| C11 | C12 | H16 | 119.9° | 120.4° |
| C8 | C12 | H16 | 119.9° | 120.5° |
| N2 | C13 | O2 | 109.1° | 110.3° |
| N2 | C13 | C27 | 112.3° | 110.4° |
| N2 | C13 | H17 | 108.6° | 110.3° |
| C13 | O2 | C14 | 109.8° | 105.3° |
| O2 | C13 | C27 | 108.3° | 104.8° |
| O2 | C13 | H17 | 110.2° | 110.3° |
| O2 | C14 | C15 | 110.4° | 110.4° |
| O2 | C14 | C26 | 105.0° | 104.8° |
| O2 | C14 | H18 | 109.7° | 110.5° |
| C14 | C15 | O3 | 108.9° | 109.4° |
| C15 | C14 | C26 | 114.3° | 110.4° |
| C15 | C14 | H18 | 108.7° | 110.3° |
| C14 | C15 | H19 | 109.6° | 109.4° |
| C14 | C15 | H20 | 109.6° | 109.5° |
| C15 | O3 | P | 119.1° | 123.0° |
| O3 | C15 | H19 | 109.6° | 109.5° |
| O3 | C15 | H20 | 109.6° | 109.5° |
| O3 | P | O4 | 116.2° | 109.5° |
| O3 | P | O5 | 107.3° | 109.5° |
| O3 | P | O6 | 99.9° | 109.5° |
| O4 | P | O5 | 116.7° | 109.4° |
| O4 | P | O6 | 106.9° | 109.5° |
| O5 | P | O6 | 108.2° | 109.5° |
| P | O5 | H21 | 109.5° | 114.0° |
| P | O6 | P1 | 127.1° | 134.0° |
| O6 | P1 | O7 | 111.6° | 109.5° |
| O6 | P1 | O8 | 106.0° | 109.5° |
| O6 | P1 | O9 | 101.5° | 109.5° |
| O7 | P1 | O8 | 116.1° | 109.5° |
| O7 | P1 | O9 | 114.5° | 109.4° |
| O8 | P1 | O9 | 105.8° | 109.4° |
| P1 | O8 | H22 | 109.5° | 114.1° |
| P1 | O9 | C16 | 118.1° | 123.0° |
| O9 | C16 | C17 | 105.7° | 109.5° |
| O9 | C16 | H24 | 110.4° | 109.4° |
| O9 | C16 | H23 | 110.4° | 109.4° |
| C16 | C17 | O10 | 109.2° | 109.9° |
| C16 | C17 | C20 | 114.1° | 109.9° |
| C17 | C16 | H24 | 110.4° | 109.5° |
| C17 | C16 | H23 | 110.4° | 109.5° |
| C16 | C17 | H25 | 109.0° | 109.9° |
| C17 | O10 | C18 | 109.8° | 107.0° |
| O10 | C17 | C20 | 105.8° | 107.3° |
| O10 | C17 | H25 | 109.8° | 109.9° |
| O10 | C18 | C19 | 107.2° | 103.5° |
| O10 | C18 | N3 | 109.0° | 110.6° |
| O10 | C18 | H26 | 109.1° | 110.8° |
| C18 | C19 | O11 | 110.6° | 110.9° |
| C18 | C19 | C20 | 102.1° | 102.1° |
| C19 | C18 | N3 | 115.3° | 110.6° |
| C19 | C18 | H26 | 107.6° | 110.6° |
| C18 | C19 | H27 | 111.0° | 110.9° |
| O11 | C19 | C20 | 108.8° | 110.9° |
| O11 | C19 | H27 | 112.7° | 110.8° |
| C19 | O11 | H28 | 109.5° | 114.0° |
| C19 | C20 | C17 | 102.0° | 104.2° |
| C19 | C20 | O12 | 111.6° | 110.5° |
| C20 | C19 | H27 | 111.1° | 110.9° |
| C19 | C20 | H29 | 111.2° | 110.5° |
| C17 | C20 | O12 | 107.4° | 110.5° |
| C20 | C17 | H25 | 108.8° | 110.0° |
| C17 | C20 | H29 | 111.3° | 110.4° |
| O12 | C20 | H29 | 112.8° | 110.5° |
| C20 | O12 | H30 | 109.5° | 114.0° |
| C18 | N3 | C21 | 128.0° | 126.2° |
| C18 | N3 | C25 | 126.5° | 126.3° |
| N3 | C18 | H26 | 108.5° | 110.5° |
| N3 | C21 | N4 | 114.2° | 109.9° |
| C21 | N3 | C25 | 105.5° | 107.5° |
| N3 | C21 | H31 | 122.9° | 125.1° |
| C21 | N4 | C22 | 103.7° | 109.4° |
| N4 | C21 | H31 | 122.9° | 125.0° |
| N4 | C22 | C23 | 132.6° | 134.7° |
| N4 | C22 | C25 | 110.6° | 107.1° |
| C22 | C23 | N5 | 124.2° | 120.8° |
| C22 | C23 | N6 | 117.6° | 118.4° |
| C23 | C22 | C25 | 116.8° | 118.2° |
| N5 | C23 | N6 | 118.2° | 120.8° |
| C23 | N5 | H33 | 109.5° | 120.1° |
| C23 | N5 | H32 | 109.5° | 120.0° |
| C23 | N6 | C24 | 118.8° | 121.2° |
| N6 | C24 | N7 | 128.7° | 122.5° |
| N6 | C24 | H34 | 115.6° | 118.8° |
| C24 | N7 | C25 | 111.3° | 120.6° |
| N7 | C24 | H34 | 115.6° | 118.7° |
| N7 | C25 | N3 | 127.3° | 134.9° |
| N7 | C25 | C22 | 126.7° | 119.1° |
| N3 | C25 | C22 | 106.0° | 106.0° |
| C14 | C26 | O13 | 110.6° | 110.5° |
| C14 | C26 | C27 | 103.5° | 104.1° |
| C26 | C14 | H18 | 108.6° | 110.3° |
| C14 | C26 | H35 | 108.5° | 110.5° |
| O13 | C26 | C27 | 115.8° | 110.7° |
| O13 | C26 | H35 | 109.9° | 110.5° |
| C26 | O13 | H36 | 109.5° | 114.0° |
| C26 | C27 | C13 | 103.6° | 104.1° |
| C26 | C27 | O14 | 111.9° | 110.5° |
| C27 | C26 | H35 | 108.3° | 110.5° |
| C26 | C27 | H37 | 110.1° | 110.6° |
| C13 | C27 | O14 | 109.1° | 110.5° |
| C27 | C13 | H17 | 108.3° | 110.5° |
| C13 | C27 | H37 | 110.1° | 110.5° |
| O14 | C27 | H37 | 111.8° | 110.5° |
| C27 | O14 | H38 | 109.5° | 114.0° |
| H10 | C5 | H9 | 109.5° | 110.3° |
| H12 | C6 | H11 | 109.4° | 110.4° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.4° | 109.4° |
| H4 | C2 | H6 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.5° |
| H3 | C | H2 | 109.5° | 109.4° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H24 | C16 | H23 | 109.5° | 109.5° |
| H33 | N5 | H32 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C8 | 125.8° | 120.0° |
| C | C1 | N | H | 117.3° | 120.0° |
| C | C1 | N | C2 | 28.9° | 54.0° |
| C | C1 | N | C3 | 153.3° | 126.0° |
| C | C1 | C8 | H | 118.5° | 120.0° |
| C | C1 | C8 | C9 | 120.4° | 110.1° |
| C | C1 | C8 | C12 | 60.9° | 70.2° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | N | C2 | C3 | 177.7° | 180.0° |
| C1 | N | C3 | O | 2.0° | 0.1° |
| C1 | N | C3 | N1 | 177.3° | 180.0° |
| N | C1 | C8 | H | 117.1° | 120.1° |
| N | C1 | C8 | C9 | 4.0° | 129.9° |
| N | C1 | C8 | C12 | 174.7° | 49.7° |
| C1 | N | C2 | H5 | 180.0° | 95.0° |
| C1 | N | C2 | H4 | 60.0° | 24.9° |
| C1 | N | C2 | H6 | 60.0° | 145.0° |
| N | C1 | C | H1 | 180.0° | 60.0° |
| N | C1 | C | H3 | 60.0° | 180.0° |
| N | C1 | C | H2 | 60.0° | 60.0° |
| C2 | N | C3 | O | 179.7° | 180.0° |
| C2 | N | C3 | N1 | 0.5° | 0.0° |
| C2 | N | C1 | C8 | 97.0° | 66.0° |
| C2 | N | C1 | H | 146.2° | 174.0° |
| N | C2 | H5 | H4 | 120.0° | 120.0° |
| N | C2 | H5 | H6 | 120.0° | 120.0° |
| N | C2 | H4 | H6 | 120.0° | 120.0° |
| N | C3 | O | N1 | 179.2° | 179.9° |
| N | C3 | N1 | C4 | 178.1° | 179.7° |
| C3 | N | C1 | C8 | 80.8° | 114.0° |
| N | C3 | N1 | H7 | 1.9° | 0.0° |
| C3 | N | C1 | H | 36.0° | 6.1° |
| C3 | N | C2 | H5 | 2.3° | 84.9° |
| C3 | N | C2 | H4 | 117.7° | 155.1° |
| C3 | N | C2 | H6 | 122.3° | 35.0° |
| O | C3 | N1 | C4 | 1.1° | 0.3° |
| O | C3 | N1 | H7 | 178.9° | 180.0° |
| C3 | N1 | C4 | H7 | 180.0° | 179.7° |
| C3 | N1 | C4 | C5 | 165.0° | 90.4° |
| C3 | N1 | C4 | C7 | 79.9° | 155.0° |
| C3 | N1 | C4 | H8 | 42.7° | 32.4° |
| N1 | C4 | C5 | C7 | 121.4° | 118.7° |
| N1 | C4 | C5 | H8 | 122.8° | 122.7° |
| N1 | C4 | C5 | O1 | 94.0° | 94.7° |
| N1 | C4 | C7 | C6 | 112.3° | 118.6° |
| N1 | C4 | C7 | H8 | 123.1° | 122.6° |
| N1 | C4 | C7 | F | 10.3° | 0.0° |
| N1 | C4 | C7 | F1 | 125.6° | 122.7° |
| N1 | C4 | C5 | H10 | 25.6° | 146.5° |
| N1 | C4 | C5 | H9 | 146.5° | 24.2° |
| C4 | C5 | O1 | H10 | 119.5° | 118.8° |
| C4 | C5 | O1 | H9 | 119.5° | 119.0° |
| C4 | C5 | O1 | C6 | 37.5° | 40.5° |
| C5 | C4 | C7 | C6 | 8.9° | 0.0° |
| C5 | C4 | C7 | H8 | 115.7° | 118.7° |
| C5 | C4 | C7 | F | 131.5° | 118.6° |
| C5 | C4 | C7 | F1 | 113.2° | 118.6° |
| C5 | C4 | N1 | H7 | 15.0° | 89.4° |
| C4 | C5 | H10 | H9 | 121.4° | 122.4° |
| C5 | O1 | C6 | C7 | 30.4° | 40.5° |
| O1 | C5 | C4 | C7 | 27.5° | 24.0° |
| O1 | C5 | H10 | H9 | 121.3° | 122.3° |
| C5 | O1 | C6 | H12 | 149.6° | 78.3° |
| C5 | O1 | C6 | H11 | 88.8° | 159.3° |
| O1 | C5 | C4 | H8 | 143.2° | 142.6° |
| O1 | C6 | C7 | H12 | 119.2° | 118.8° |
| O1 | C6 | C7 | H11 | 119.2° | 118.9° |
| O1 | C6 | C7 | C4 | 12.1° | 23.9° |
| O1 | C6 | C7 | F | 109.6° | 94.7° |
| O1 | C6 | C7 | F1 | 133.1° | 142.6° |
| C6 | O1 | C5 | H10 | 157.0° | 78.3° |
| C6 | O1 | C5 | H9 | 82.0° | 159.5° |
| O1 | C6 | H12 | H11 | 122.4° | 122.4° |
| C6 | C7 | C4 | F | 122.6° | 118.6° |
| C6 | C7 | C4 | F1 | 122.1° | 118.7° |
| C6 | C7 | F | F1 | 121.8° | 122.7° |
| C7 | C6 | H12 | H11 | 122.3° | 122.3° |
| C6 | C7 | C4 | H8 | 124.6° | 118.8° |
| C4 | C7 | F | F1 | 119.0° | 122.7° |
| C7 | C4 | N1 | H7 | 100.1° | 25.3° |
| C7 | C4 | C5 | H10 | 147.0° | 94.8° |
| C7 | C4 | C5 | H9 | 92.0° | 142.9° |
| C4 | C7 | C6 | H12 | 131.3° | 94.9° |
| C4 | C7 | C6 | H11 | 107.1° | 142.8° |
| F | C7 | C6 | H12 | 9.6° | 146.6° |
| F | C7 | C6 | H11 | 131.2° | 24.2° |
| F | C7 | C4 | H8 | 112.8° | 122.6° |
| F1 | C7 | C6 | H12 | 107.7° | 23.8° |
| F1 | C7 | C6 | H11 | 13.9° | 98.5° |
| F1 | C7 | C4 | H8 | 2.5° | 0.1° |
| C1 | C8 | C9 | C12 | 178.8° | 179.6° |
| C1 | C8 | C9 | C10 | 178.5° | 179.7° |
| C1 | C8 | C12 | C11 | 179.2° | 179.7° |
| C1 | C8 | C9 | H13 | 1.5° | 0.3° |
| C8 | C1 | C | H1 | 56.1° | 60.0° |
| C8 | C1 | C | H3 | 176.1° | 60.0° |
| C8 | C1 | C | H2 | 63.9° | 180.0° |
| C1 | C8 | C12 | H16 | 0.8° | 0.4° |
| C8 | C9 | C10 | H13 | 180.0° | 180.0° |
| C8 | C9 | C10 | N2 | 0.2° | 0.0° |
| C9 | C8 | C12 | C11 | 0.4° | 0.0° |
| C9 | C8 | C1 | H | 121.2° | 9.8° |
| C8 | C9 | C10 | H14 | 179.8° | 180.0° |
| C9 | C8 | C12 | H16 | 179.7° | 180.0° |
| C9 | C10 | N2 | H14 | 180.0° | 180.0° |
| C9 | C10 | N2 | C11 | 0.5° | 0.0° |
| C10 | C9 | C8 | C12 | 0.3° | 0.0° |
| C9 | C10 | N2 | C13 | 178.8° | 180.0° |
| C10 | N2 | C11 | C13 | 178.3° | 180.0° |
| C10 | N2 | C11 | C12 | 1.2° | 0.0° |
| C10 | N2 | C13 | O2 | 177.8° | 141.5° |
| C10 | N2 | C13 | C27 | 57.7° | 103.1° |
| N2 | C10 | C9 | H13 | 179.8° | 179.9° |
| C10 | N2 | C11 | H15 | 178.8° | 179.9° |
| C10 | N2 | C13 | H17 | 62.1° | 19.3° |
| N2 | C11 | C12 | H15 | 180.0° | 179.9° |
| N2 | C11 | C12 | C8 | 1.1° | 0.0° |
| C11 | N2 | C13 | O2 | 3.8° | 38.6° |
| C11 | N2 | C13 | C27 | 123.9° | 76.8° |
| C11 | N2 | C10 | H14 | 179.5° | 180.0° |
| N2 | C11 | C12 | H16 | 178.9° | 180.0° |
| C11 | N2 | C13 | H17 | 116.2° | 160.8° |
| C11 | C12 | C8 | H16 | 180.0° | 179.9° |
| C12 | C11 | N2 | C13 | 179.5° | 180.0° |
| C12 | C8 | C9 | H13 | 179.7° | 179.9° |
| C12 | C8 | C1 | H | 57.6° | 169.8° |
| C8 | C12 | C11 | H15 | 178.9° | 179.9° |
| N2 | C13 | O2 | C27 | 122.5° | 118.9° |
| N2 | C13 | O2 | H17 | 119.1° | 122.2° |
| N2 | C13 | O2 | C14 | 107.6° | 159.3° |
| N2 | C13 | C27 | C26 | 125.7° | 142.8° |
| N2 | C13 | C27 | H17 | 120.0° | 122.3° |
| N2 | C13 | C27 | O14 | 114.9° | 98.6° |
| C13 | N2 | C10 | H14 | 1.2° | 0.0° |
| C13 | N2 | C11 | H15 | 0.5° | 0.0° |
| N2 | C13 | C27 | H37 | 8.0° | 24.1° |
| C13 | O2 | C14 | C15 | 94.6° | 159.3° |
| C13 | O2 | C14 | C26 | 29.1° | 40.4° |
| O2 | C13 | C27 | C26 | 5.2° | 24.0° |
| O2 | C13 | C27 | H17 | 119.5° | 118.9° |
| O2 | C13 | C27 | O14 | 124.5° | 142.6° |
| C13 | O2 | C14 | H18 | 145.6° | 78.4° |
| O2 | C13 | C27 | H37 | 112.5° | 94.7° |
| O2 | C14 | C15 | C26 | 118.2° | 115.4° |
| O2 | C14 | C15 | H18 | 120.4° | 122.4° |
| O2 | C14 | C15 | O3 | 62.6° | 68.0° |
| O2 | C14 | C26 | H18 | 117.2° | 118.9° |
| O2 | C14 | C26 | O13 | 93.7° | 142.8° |
| O2 | C14 | C26 | C27 | 30.9° | 23.9° |
| C14 | O2 | C13 | C27 | 14.9° | 40.5° |
| C14 | O2 | C13 | H17 | 133.2° | 78.5° |
| O2 | C14 | C15 | H19 | 177.6° | 51.9° |
| O2 | C14 | C15 | H20 | 57.4° | 172.0° |
| O2 | C14 | C26 | H35 | 145.8° | 94.7° |
| C14 | C15 | O3 | H19 | 119.9° | 119.9° |
| C14 | C15 | O3 | H20 | 119.9° | 120.0° |
| C14 | C15 | O3 | P | 158.6° | 180.0° |
| C15 | C14 | C26 | H18 | 121.6° | 122.2° |
| C15 | C14 | C26 | O13 | 145.1° | 98.3° |
| C15 | C14 | C26 | C27 | 90.3° | 142.8° |
| C14 | C15 | H19 | H20 | 120.3° | 120.1° |
| C15 | C14 | C26 | H35 | 24.6° | 24.2° |
| C15 | O3 | P | O4 | 31.9° | 55.0° |
| C15 | O3 | P | O5 | 164.6° | 65.0° |
| C15 | O3 | P | O6 | 82.6° | 175.0° |
| O3 | C15 | C14 | C26 | 179.3° | 176.5° |
| O3 | C15 | C14 | H18 | 57.8° | 54.4° |
| O3 | C15 | H19 | H20 | 120.3° | 120.0° |
| O3 | P | O4 | O5 | 128.3° | 120.0° |
| O3 | P | O4 | O6 | 110.4° | 120.0° |
| O3 | P | O5 | O6 | 107.0° | 120.0° |
| O3 | P | O6 | P1 | 121.2° | 160.0° |
| O3 | P | O5 | H21 | 132.5° | 60.0° |
| P | O3 | C15 | H19 | 38.7° | 60.1° |
| P | O3 | C15 | H20 | 81.5° | 60.0° |
| O4 | P | O5 | O6 | 120.6° | 120.0° |
| O4 | P | O6 | P1 | 117.3° | 40.0° |
| O4 | P | O5 | H21 | 0.0° | 180.0° |
| O5 | P | O6 | P1 | 9.2° | 80.0° |
| P | O6 | P1 | O7 | 51.4° | 45.0° |
| P | O6 | P1 | O8 | 75.9° | 75.0° |
| P | O6 | P1 | O9 | 173.8° | 165.0° |
| O6 | P | O5 | H21 | 120.6° | 60.0° |
| O6 | P1 | O7 | O8 | 121.5° | 120.0° |
| O6 | P1 | O7 | O9 | 114.6° | 120.0° |
| O6 | P1 | O8 | O9 | 107.2° | 120.0° |
| O6 | P1 | O9 | C16 | 155.6° | 175.0° |
| O6 | P1 | O8 | H22 | 124.5° | 60.0° |
| O7 | P1 | O8 | O9 | 128.3° | 119.9° |
| O7 | P1 | O9 | C16 | 84.1° | 55.0° |
| O7 | P1 | O8 | H22 | 0.0° | 180.0° |
| O8 | P1 | O9 | C16 | 45.1° | 65.0° |
| P1 | O9 | C16 | C17 | 159.7° | 180.0° |
| P1 | O9 | C16 | H24 | 80.9° | 60.0° |
| P1 | O9 | C16 | H23 | 40.3° | 60.0° |
| O9 | P1 | O8 | H22 | 128.3° | 60.0° |
| O9 | C16 | C17 | H24 | 119.4° | 120.0° |
| O9 | C16 | C17 | H23 | 119.4° | 120.0° |
| O9 | C16 | C17 | O10 | 98.0° | 66.5° |
| O9 | C16 | C17 | C20 | 143.8° | 175.7° |
| O9 | C16 | H24 | H23 | 121.7° | 119.9° |
| O9 | C16 | C17 | H25 | 22.0° | 54.6° |
| C16 | C17 | O10 | C20 | 123.3° | 119.4° |
| C16 | C17 | O10 | H25 | 119.5° | 121.0° |
| C16 | C17 | O10 | C18 | 141.9° | 146.0° |
| C16 | C17 | C20 | C19 | 153.4° | 121.4° |
| C16 | C17 | C20 | H25 | 122.0° | 121.1° |
| C16 | C17 | C20 | O12 | 89.1° | 119.8° |
| C17 | C16 | H24 | H23 | 121.7° | 120.1° |
| C16 | C17 | C20 | H29 | 34.8° | 2.8° |
| C17 | O10 | C18 | C19 | 4.1° | 40.1° |
| O10 | C17 | C20 | C19 | 33.4° | 2.0° |
| O10 | C17 | C20 | H25 | 117.9° | 119.5° |
| O10 | C17 | C20 | O12 | 150.8° | 120.7° |
| C17 | O10 | C18 | N3 | 121.4° | 158.5° |
| O10 | C17 | C16 | H24 | 21.4° | 173.6° |
| O10 | C17 | C16 | H23 | 142.6° | 53.5° |
| C17 | O10 | C18 | H26 | 120.3° | 78.5° |
| O10 | C17 | C20 | H29 | 85.3° | 116.7° |
| O10 | C18 | C19 | N3 | 121.6° | 118.5° |
| O10 | C18 | C19 | H26 | 117.2° | 118.7° |
| O10 | C18 | C19 | O11 | 91.0° | 155.2° |
| O10 | C18 | C19 | C20 | 24.7° | 37.1° |
| C18 | O10 | C17 | C20 | 18.7° | 26.5° |
| O10 | C18 | N3 | H26 | 118.7° | 123.1° |
| O10 | C18 | N3 | C21 | 68.9° | 19.1° |
| O10 | C18 | N3 | C25 | 111.5° | 161.2° |
| C18 | O10 | C17 | H25 | 98.6° | 93.0° |
| O10 | C18 | C19 | H27 | 143.2° | 81.2° |
| C18 | C19 | O11 | C20 | 111.4° | 112.7° |
| C18 | C19 | O11 | H27 | 124.9° | 123.7° |
| C18 | C19 | C20 | H27 | 118.4° | 118.2° |
| C18 | C19 | C20 | C17 | 34.5° | 20.9° |
| C18 | C19 | C20 | O12 | 148.9° | 97.8° |
| C19 | C18 | N3 | H26 | 120.7° | 122.9° |
| C19 | C18 | N3 | C21 | 51.7° | 94.9° |
| C19 | C18 | N3 | C25 | 127.9° | 84.7° |
| C18 | C19 | C20 | H29 | 84.3° | 139.5° |
| C18 | C19 | O11 | H28 | 180.0° | 180.0° |
| O11 | C19 | C20 | H27 | 124.7° | 123.6° |
| O11 | C19 | C20 | C17 | 82.5° | 139.1° |
| O11 | C19 | C20 | O12 | 31.9° | 20.4° |
| O11 | C19 | C18 | N3 | 147.4° | 86.3° |
| O11 | C19 | C18 | H26 | 26.3° | 36.6° |
| O11 | C19 | C20 | H29 | 158.8° | 102.3° |
| C19 | C20 | C17 | O12 | 117.4° | 118.7° |
| C19 | C20 | C17 | H29 | 118.6° | 118.7° |
| C19 | C20 | O12 | H29 | 126.0° | 122.7° |
| C20 | C19 | C18 | N3 | 96.9° | 155.5° |
| C19 | C20 | C17 | H25 | 84.6° | 117.5° |
| C20 | C19 | C18 | H26 | 141.9° | 81.6° |
| C20 | C19 | O11 | H28 | 68.6° | 67.3° |
| C19 | C20 | O12 | H30 | 180.0° | 61.4° |
| C17 | C20 | O12 | H29 | 123.0° | 122.6° |
| C20 | C17 | C16 | H24 | 96.8° | 55.7° |
| C20 | C17 | C16 | H23 | 24.4° | 64.3° |
| C17 | C20 | C19 | H27 | 152.8° | 97.3° |
| C17 | C20 | O12 | H30 | 69.0° | 176.2° |
| O12 | C20 | C17 | H25 | 32.9° | 1.2° |
| O12 | C20 | C19 | H27 | 92.8° | 144.0° |
| C18 | N3 | C21 | C25 | 179.7° | 179.7° |
| C18 | N3 | C21 | N4 | 179.1° | 180.0° |
| C18 | N3 | C25 | N7 | 0.3° | 0.3° |
| C18 | N3 | C25 | C22 | 179.3° | 180.0° |
| N3 | C18 | C19 | H27 | 21.6° | 37.3° |
| C18 | N3 | C21 | H31 | 0.9° | 0.0° |
| N3 | C21 | N4 | H31 | 180.0° | 180.0° |
| N3 | C21 | N4 | C22 | 0.5° | 0.2° |
| C21 | N3 | C25 | N7 | 180.0° | 180.0° |
| C21 | N3 | C25 | C22 | 0.4° | 0.3° |
| C21 | N3 | C18 | H26 | 172.4° | 142.2° |
| C21 | N4 | C22 | C23 | 179.8° | 179.9° |
| N4 | C21 | N3 | C25 | 0.6° | 0.3° |
| C21 | N4 | C22 | C25 | 0.2° | 0.0° |
| N4 | C22 | C23 | C25 | 179.5° | 179.9° |
| N4 | C22 | C23 | N5 | 0.8° | 0.1° |
| N4 | C22 | C23 | N6 | 179.6° | 179.9° |
| N4 | C22 | C25 | N7 | 179.7° | 180.0° |
| N4 | C22 | C25 | N3 | 0.1° | 0.2° |
| C22 | N4 | C21 | H31 | 179.5° | 179.8° |
| C22 | C23 | N5 | N6 | 179.6° | 180.0° |
| C22 | C23 | N6 | C24 | 0.1° | 0.1° |
| C23 | C22 | C25 | N7 | 0.1° | 0.0° |
| C23 | C22 | C25 | N3 | 179.5° | 179.8° |
| C22 | C23 | N5 | H33 | 179.6° | 0.0° |
| C22 | C23 | N5 | H32 | 59.6° | 180.0° |
| N5 | C23 | N6 | C24 | 179.5° | 179.9° |
| N5 | C23 | C22 | C25 | 179.7° | 180.0° |
| C23 | N5 | H33 | H32 | 120.0° | 180.0° |
| C23 | N6 | C24 | N7 | 0.5° | 0.1° |
| N6 | C23 | C22 | C25 | 0.1° | 0.0° |
| C23 | N6 | C24 | H34 | 179.5° | 179.9° |
| N6 | C23 | N5 | H33 | 0.0° | 180.0° |
| N6 | C23 | N5 | H32 | 120.0° | 0.0° |
| N6 | C24 | N7 | H34 | 180.0° | 179.9° |
| N6 | C24 | N7 | C25 | 0.5° | 0.1° |
| C24 | N7 | C25 | N3 | 179.7° | 179.7° |
| C24 | N7 | C25 | C22 | 0.1° | 0.0° |
| N7 | C25 | N3 | C22 | 179.6° | 179.8° |
| C25 | N7 | C24 | H34 | 179.5° | 180.0° |
| C25 | N3 | C18 | H26 | 7.2° | 38.2° |
| C25 | N3 | C21 | H31 | 179.4° | 179.7° |
| C14 | C26 | O13 | C27 | 117.3° | 114.7° |
| C14 | C26 | O13 | H35 | 119.7° | 122.6° |
| C14 | C26 | C27 | H35 | 115.0° | 118.6° |
| C14 | C26 | C27 | C13 | 21.7° | 0.1° |
| C14 | C26 | C27 | O14 | 139.1° | 118.7° |
| C26 | C14 | C15 | H19 | 59.4° | 63.5° |
| C26 | C14 | C15 | H20 | 60.8° | 56.5° |
| C14 | C26 | C27 | H37 | 96.0° | 118.6° |
| C14 | C26 | O13 | H36 | 180.0° | 180.0° |
| O13 | C26 | C27 | H35 | 123.8° | 122.7° |
| O13 | C26 | C27 | C13 | 99.5° | 118.7° |
| O13 | C26 | C27 | O14 | 17.9° | 0.0° |
| O13 | C26 | C14 | H18 | 23.5° | 23.8° |
| O13 | C26 | C27 | H37 | 142.8° | 122.7° |
| C26 | C27 | C13 | O14 | 119.3° | 118.6° |
| C26 | C27 | C13 | H37 | 117.7° | 118.7° |
| C26 | C27 | O14 | H37 | 124.0° | 122.7° |
| C26 | C27 | C13 | H17 | 114.3° | 94.9° |
| C27 | C26 | C14 | H18 | 148.1° | 95.0° |
| C27 | C26 | O13 | H36 | 62.7° | 65.3° |
| C26 | C27 | O14 | H38 | 180.0° | 65.3° |
| C13 | C27 | O14 | H37 | 122.0° | 122.7° |
| C13 | C27 | C26 | H35 | 136.7° | 118.6° |
| C13 | C27 | O14 | H38 | 65.9° | 180.0° |
| O14 | C27 | C13 | H17 | 5.0° | 23.8° |
| O14 | C27 | C26 | H35 | 105.9° | 122.7° |
| H7 | N1 | C4 | H8 | 137.4° | 147.9° |
| H13 | C9 | C10 | H14 | 0.2° | 0.0° |
| H | C1 | C | H1 | 62.4° | 180.0° |
| H | C1 | C | H3 | 57.6° | 60.0° |
| H | C1 | C | H2 | 177.6° | 60.0° |
| H10 | C5 | C4 | H8 | 97.3° | 23.8° |
| H9 | C5 | C4 | H8 | 23.7° | 98.5° |
| H5 | C2 | H4 | H6 | 120.0° | 120.0° |
| H1 | C | H3 | H2 | 120.0° | 120.0° |
| H15 | C11 | C12 | H16 | 1.1° | 0.0° |
| H17 | C13 | C27 | H37 | 128.0° | 146.4° |
| H18 | C14 | C15 | H19 | 62.1° | 174.3° |
| H18 | C14 | C15 | H20 | 177.7° | 65.7° |
| H18 | C14 | C26 | H35 | 97.0° | 146.4° |
| H24 | C16 | C17 | H25 | 141.4° | 65.4° |
| H23 | C16 | C17 | H25 | 97.4° | 174.5° |
| H25 | C17 | C20 | H29 | 156.8° | 123.8° |
| H26 | C18 | C19 | H27 | 99.6° | 160.2° |
| H27 | C19 | C20 | H29 | 34.1° | 21.3° |
| H27 | C19 | O11 | H28 | 55.1° | 56.4° |
| H29 | C20 | O12 | H30 | 54.0° | 61.3° |
| H35 | C26 | C27 | H37 | 19.0° | 0.0° |
| H35 | C26 | O13 | H36 | 60.3° | 57.4° |
| H37 | C27 | O14 | H38 | 56.0° | 57.4° |
