A1JSF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | N | doub | 1.32Å | 1.35Å | Aromatic |
| N | C2 | sing | 1.33Å | 1.32Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C3 | sing | 1.48Å | 1.50Å | |
| O | C5 | doub | 1.22Å | 1.22Å | |
| N2 | C5 | sing | 1.35Å | 1.34Å | |
| C6 | N2 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C6 | sing | 1.53Å | 1.52Å | |
| N3 | C9 | sing | 1.47Å | 1.47Å | |
| C12 | N3 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| F | C13 | sing | 1.40Å | 1.33Å | |
| F1 | C13 | sing | 1.40Å | 1.33Å | |
| F2 | C13 | sing | 1.40Å | 1.33Å | |
| C2 | N4 | sing | 1.38Å | 1.45Å | |
| N4 | C14 | doub | 1.31Å | 1.33Å | Aromatic |
| C14 | N5 | sing | 1.35Å | 1.33Å | Aromatic |
| C15 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.34Å | 1.35Å | Aromatic |
| N4 | C16 | sing | 1.35Å | 1.38Å | Aromatic |
| N5 | C17 | sing | 1.46Å | 1.49Å | |
| C17 | O1 | sing | 1.44Å | 1.42Å | |
| O1 | C18 | sing | 1.44Å | 1.44Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | P | sing | 1.61Å | 1.60Å | |
| O3 | P | sing | 1.61Å | 1.52Å | |
| O4 | P | doub | 1.48Å | 1.49Å | |
| P | O5 | sing | 1.61Å | 1.59Å | |
| O5 | P1 | sing | 1.61Å | 1.59Å | |
| O6 | P1 | sing | 1.61Å | 1.54Å | |
| P1 | O7 | doub | 1.48Å | 1.47Å | |
| O8 | P1 | sing | 1.61Å | 1.63Å | |
| C20 | O8 | sing | 1.43Å | 1.44Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C21 | O9 | sing | 1.44Å | 1.44Å | |
| O9 | C22 | sing | 1.44Å | 1.42Å | |
| C22 | C23 | sing | 1.55Å | 1.53Å | |
| O10 | C23 | sing | 1.43Å | 1.43Å | |
| C23 | C24 | sing | 1.55Å | 1.53Å | |
| C24 | C21 | sing | 1.54Å | 1.54Å | |
| O11 | C24 | sing | 1.43Å | 1.42Å | |
| N6 | C22 | sing | 1.46Å | 1.46Å | |
| N6 | C25 | sing | 1.36Å | 1.37Å | Aromatic |
| C25 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| N7 | C26 | sing | 1.35Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.40Å | 1.41Å | Aromatic |
| N8 | C27 | sing | 1.38Å | 1.34Å | |
| C27 | N9 | sing | 1.33Å | 1.35Å | Aromatic |
| N9 | C28 | doub | 1.32Å | 1.34Å | Aromatic |
| C28 | N10 | sing | 1.32Å | 1.34Å | Aromatic |
| N10 | C29 | doub | 1.33Å | 1.34Å | Aromatic |
| C29 | N6 | sing | 1.37Å | 1.37Å | Aromatic |
| C26 | C29 | sing | 1.40Å | 1.39Å | Aromatic |
| C30 | C18 | sing | 1.54Å | 1.54Å | |
| O12 | C30 | sing | 1.43Å | 1.43Å | |
| C31 | C30 | sing | 1.55Å | 1.55Å | |
| C17 | C31 | sing | 1.55Å | 1.55Å | |
| O13 | C31 | sing | 1.43Å | 1.42Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C25 | H35 | sing | 1.08Å | 1.08Å | |
| C31 | H41 | sing | 1.09Å | 1.10Å | |
| O6 | H26 | sing | 0.97Å | 0.95Å | |
| O11 | H34 | sing | 0.97Å | 0.95Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| O10 | H32 | sing | 0.97Å | 0.95Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.08Å | 1.08Å | |
| N8 | H37 | sing | 0.97Å | 1.00Å | |
| N8 | H36 | sing | 0.97Å | 1.00Å | |
| O3 | H25 | sing | 0.97Å | 0.95Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| O12 | H40 | sing | 0.97Å | 0.95Å | |
| O13 | H42 | sing | 0.97Å | 0.95Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| N3 | H43 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 117.0° | 120.4° |
| C | C1 | C4 | 121.9° | 120.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | N | C2 | 115.4° | 121.0° |
| N | C1 | C4 | 121.1° | 119.2° |
| N | C2 | N1 | 128.7° | 121.7° |
| N | C2 | N4 | 115.6° | 119.2° |
| C2 | N1 | C3 | 114.9° | 120.6° |
| N1 | C2 | N4 | 115.7° | 119.1° |
| N1 | C3 | C4 | 122.1° | 119.0° |
| N1 | C3 | C5 | 118.7° | 120.5° |
| C3 | C4 | C1 | 117.7° | 118.5° |
| C4 | C3 | C5 | 119.1° | 120.5° |
| C3 | C4 | H5 | 121.1° | 120.8° |
| C1 | C4 | H5 | 121.2° | 120.8° |
| C3 | C5 | O | 120.2° | 120.0° |
| C3 | C5 | N2 | 117.1° | 120.0° |
| O | C5 | N2 | 122.3° | 120.0° |
| C5 | N2 | C6 | 121.8° | 120.0° |
| C5 | N2 | H6 | 119.1° | 120.1° |
| N2 | C6 | C7 | 111.4° | 109.5° |
| N2 | C6 | C11 | 110.5° | 109.4° |
| N2 | C6 | H | 108.5° | 109.5° |
| C6 | N2 | H6 | 119.1° | 119.9° |
| C6 | C7 | C8 | 111.1° | 109.4° |
| C7 | C6 | C11 | 110.7° | 109.5° |
| C7 | C6 | H | 107.8° | 109.5° |
| C6 | C7 | H7 | 109.1° | 109.5° |
| C6 | C7 | H8 | 109.1° | 109.5° |
| C7 | C8 | C9 | 111.3° | 109.4° |
| C7 | C8 | H9 | 109.0° | 109.4° |
| C7 | C8 | H10 | 109.0° | 109.5° |
| C8 | C7 | H7 | 109.1° | 109.5° |
| C8 | C7 | H8 | 109.0° | 109.5° |
| C8 | C9 | C10 | 110.7° | 109.4° |
| C8 | C9 | N3 | 109.1° | 109.5° |
| C8 | C9 | H1 | 108.0° | 109.5° |
| C9 | C8 | H9 | 109.0° | 109.5° |
| C9 | C8 | H10 | 109.0° | 109.5° |
| C9 | C10 | C11 | 111.5° | 109.5° |
| C10 | C9 | N3 | 112.2° | 109.5° |
| C9 | C10 | H12 | 109.0° | 109.5° |
| C9 | C10 | H11 | 109.0° | 109.4° |
| C10 | C9 | H1 | 108.0° | 109.5° |
| C10 | C11 | C6 | 111.7° | 109.4° |
| C11 | C10 | H12 | 109.0° | 109.5° |
| C11 | C10 | H11 | 108.9° | 109.5° |
| C10 | C11 | H13 | 108.9° | 109.5° |
| C10 | C11 | H14 | 108.9° | 109.4° |
| C11 | C6 | H | 107.7° | 109.5° |
| C6 | C11 | H13 | 108.9° | 109.5° |
| C6 | C11 | H14 | 108.9° | 109.5° |
| C9 | N3 | C12 | 113.7° | 111.0° |
| N3 | C9 | H1 | 108.6° | 109.5° |
| C9 | N3 | H43 | 108.4° | 111.0° |
| N3 | C12 | C13 | 111.8° | 109.5° |
| N3 | C12 | H16 | 108.9° | 109.5° |
| N3 | C12 | H17 | 108.9° | 109.5° |
| C12 | N3 | H43 | 108.4° | 111.1° |
| C12 | C13 | F | 112.2° | 109.4° |
| C12 | C13 | F1 | 111.9° | 109.5° |
| C12 | C13 | F2 | 112.0° | 109.5° |
| C13 | C12 | H16 | 108.9° | 109.5° |
| C13 | C12 | H17 | 108.9° | 109.4° |
| F | C13 | F1 | 106.3° | 109.5° |
| F | C13 | F2 | 106.8° | 109.5° |
| F1 | C13 | F2 | 107.2° | 109.5° |
| C2 | N4 | C14 | 126.0° | 125.5° |
| C2 | N4 | C16 | 125.3° | 125.5° |
| N4 | C14 | N5 | 108.5° | 108.6° |
| C14 | N4 | C16 | 108.7° | 109.0° |
| N4 | C14 | H18 | 125.7° | 125.7° |
| C14 | N5 | C15 | 108.5° | 107.4° |
| C14 | N5 | C17 | 124.5° | 126.3° |
| N5 | C14 | H18 | 125.8° | 125.7° |
| N5 | C15 | C16 | 107.2° | 107.1° |
| C15 | N5 | C17 | 126.5° | 126.3° |
| N5 | C15 | H19 | 126.4° | 126.5° |
| C15 | C16 | N4 | 107.0° | 107.9° |
| C16 | C15 | H19 | 126.4° | 126.5° |
| C15 | C16 | H20 | 126.5° | 126.1° |
| N4 | C16 | H20 | 126.5° | 126.0° |
| N5 | C17 | O1 | 108.6° | 110.6° |
| N5 | C17 | C31 | 117.5° | 110.7° |
| N5 | C17 | H21 | 108.1° | 110.7° |
| C17 | O1 | C18 | 108.7° | 107.0° |
| O1 | C17 | C31 | 106.1° | 103.5° |
| O1 | C17 | H21 | 109.1° | 110.7° |
| O1 | C18 | C19 | 109.2° | 109.9° |
| O1 | C18 | C30 | 104.7° | 107.4° |
| O1 | C18 | H22 | 110.3° | 109.9° |
| C18 | C19 | O2 | 111.2° | 109.4° |
| C19 | C18 | C30 | 114.1° | 109.8° |
| C19 | C18 | H22 | 109.4° | 109.9° |
| C18 | C19 | H24 | 109.0° | 109.5° |
| C18 | C19 | H23 | 109.1° | 109.5° |
| C19 | O2 | P | 124.4° | 123.0° |
| O2 | C19 | H24 | 109.0° | 109.5° |
| O2 | C19 | H23 | 109.0° | 109.4° |
| O2 | P | O3 | 107.6° | 109.5° |
| O2 | P | O4 | 108.6° | 109.5° |
| O2 | P | O5 | 103.6° | 109.5° |
| O3 | P | O4 | 119.2° | 109.5° |
| O3 | P | O5 | 106.7° | 109.5° |
| P | O3 | H25 | 109.5° | 114.0° |
| O4 | P | O5 | 110.0° | 109.5° |
| P | O5 | P1 | 133.8° | 134.0° |
| O5 | P1 | O6 | 107.3° | 109.4° |
| O5 | P1 | O7 | 107.6° | 109.5° |
| O5 | P1 | O8 | 109.6° | 109.5° |
| O6 | P1 | O7 | 116.9° | 109.5° |
| O6 | P1 | O8 | 109.3° | 109.5° |
| P1 | O6 | H26 | 109.5° | 114.0° |
| O7 | P1 | O8 | 106.1° | 109.5° |
| P1 | O8 | C20 | 129.4° | 123.0° |
| O8 | C20 | C21 | 110.4° | 109.5° |
| O8 | C20 | H28 | 109.3° | 109.5° |
| O8 | C20 | H27 | 109.2° | 109.4° |
| C20 | C21 | O9 | 108.6° | 109.9° |
| C20 | C21 | C24 | 116.4° | 109.9° |
| C21 | C20 | H28 | 109.2° | 109.5° |
| C21 | C20 | H27 | 109.3° | 109.5° |
| C20 | C21 | H29 | 108.6° | 109.9° |
| C21 | O9 | C22 | 110.2° | 107.0° |
| O9 | C21 | C24 | 105.2° | 107.3° |
| O9 | C21 | H29 | 109.5° | 109.9° |
| O9 | C22 | C23 | 106.1° | 103.5° |
| O9 | C22 | N6 | 108.8° | 110.7° |
| O9 | C22 | H30 | 109.5° | 110.6° |
| C22 | C23 | O10 | 111.5° | 110.9° |
| C22 | C23 | C24 | 100.1° | 102.1° |
| C23 | C22 | N6 | 115.5° | 110.6° |
| C22 | C23 | H31 | 109.8° | 111.0° |
| C23 | C22 | H30 | 108.0° | 110.7° |
| O10 | C23 | C24 | 114.0° | 110.9° |
| O10 | C23 | H31 | 111.2° | 110.8° |
| C23 | O10 | H32 | 109.5° | 114.0° |
| C23 | C24 | C21 | 102.3° | 104.2° |
| C23 | C24 | O11 | 110.3° | 110.6° |
| C23 | C24 | H33 | 109.8° | 110.5° |
| C24 | C23 | H31 | 109.7° | 110.9° |
| C21 | C24 | O11 | 112.9° | 110.5° |
| C24 | C21 | H29 | 108.3° | 110.0° |
| C21 | C24 | H33 | 109.8° | 110.5° |
| O11 | C24 | H33 | 111.4° | 110.4° |
| C24 | O11 | H34 | 109.5° | 114.0° |
| C22 | N6 | C25 | 128.0° | 126.3° |
| C22 | N6 | C29 | 126.4° | 126.3° |
| N6 | C22 | H30 | 108.9° | 110.6° |
| N6 | C25 | N7 | 114.1° | 110.0° |
| C25 | N6 | C29 | 105.7° | 107.4° |
| N6 | C25 | H35 | 122.9° | 125.0° |
| C25 | N7 | C26 | 103.7° | 109.5° |
| N7 | C25 | H35 | 122.9° | 125.0° |
| N7 | C26 | C27 | 132.3° | 134.7° |
| N7 | C26 | C29 | 110.7° | 107.1° |
| C26 | C27 | N8 | 123.8° | 120.8° |
| C26 | C27 | N9 | 117.6° | 118.5° |
| C27 | C26 | C29 | 116.9° | 118.2° |
| N8 | C27 | N9 | 118.5° | 120.7° |
| C27 | N8 | H37 | 109.5° | 120.0° |
| C27 | N8 | H36 | 109.5° | 120.0° |
| C27 | N9 | C28 | 118.7° | 121.1° |
| N9 | C28 | N10 | 128.8° | 122.5° |
| N9 | C28 | H38 | 115.6° | 118.7° |
| C28 | N10 | C29 | 111.2° | 120.6° |
| N10 | C28 | H38 | 115.6° | 118.8° |
| N10 | C29 | N6 | 127.5° | 134.9° |
| N10 | C29 | C26 | 126.7° | 119.1° |
| N6 | C29 | C26 | 105.8° | 106.0° |
| C18 | C30 | O12 | 112.4° | 110.4° |
| C18 | C30 | C31 | 104.3° | 104.2° |
| C30 | C18 | H22 | 109.1° | 109.9° |
| C18 | C30 | H39 | 108.3° | 110.5° |
| O12 | C30 | C31 | 113.5° | 110.5° |
| O12 | C30 | H39 | 109.8° | 110.5° |
| C30 | O12 | H40 | 109.5° | 114.0° |
| C30 | C31 | C17 | 104.4° | 102.1° |
| C30 | C31 | O13 | 109.7° | 111.0° |
| C30 | C31 | H41 | 109.6° | 110.8° |
| C31 | C30 | H39 | 108.1° | 110.5° |
| C17 | C31 | O13 | 111.7° | 110.9° |
| C31 | C17 | H21 | 107.4° | 110.5° |
| C17 | C31 | H41 | 109.7° | 110.9° |
| O13 | C31 | H41 | 111.5° | 110.9° |
| C31 | O13 | H42 | 109.5° | 114.0° |
| H12 | C10 | H11 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.4° | 109.5° |
| H24 | C19 | H23 | 109.5° | 109.5° |
| H28 | C20 | H27 | 109.5° | 109.4° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H37 | N8 | H36 | 109.4° | 120.0° |
| H2 | C | H3 | 109.4° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.4° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C4 | 179.3° | 179.7° |
| C | C1 | N | C2 | 179.7° | 179.7° |
| C | C1 | C4 | C3 | 179.0° | 179.7° |
| C | C1 | C4 | H5 | 1.0° | 0.3° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | N | C2 | N1 | 0.5° | 0.0° |
| N | C1 | C4 | C3 | 1.8° | 0.0° |
| C1 | N | C2 | N4 | 178.0° | 180.0° |
| N | C1 | C4 | H5 | 178.2° | 180.0° |
| N | C1 | C | H2 | 0.0° | 90.0° |
| N | C1 | C | H3 | 120.0° | 150.0° |
| N | C1 | C | H4 | 120.0° | 30.0° |
| N | C2 | N1 | N4 | 178.5° | 180.0° |
| N | C2 | N1 | C3 | 0.7° | 0.0° |
| C2 | N | C1 | C4 | 1.0° | 0.0° |
| N | C2 | N4 | C14 | 178.4° | 0.1° |
| N | C2 | N4 | C16 | 2.1° | 179.9° |
| C2 | N1 | C3 | C4 | 1.4° | 0.0° |
| C2 | N1 | C3 | C5 | 177.8° | 180.0° |
| N1 | C2 | N4 | C14 | 3.0° | 180.0° |
| N1 | C2 | N4 | C16 | 176.5° | 0.1° |
| N1 | C3 | C4 | C5 | 176.4° | 180.0° |
| N1 | C3 | C4 | C1 | 2.0° | 0.0° |
| N1 | C3 | C5 | O | 175.5° | 180.0° |
| N1 | C3 | C5 | N2 | 2.6° | 0.0° |
| C3 | N1 | C2 | N4 | 177.8° | 180.0° |
| N1 | C3 | C4 | H5 | 178.0° | 180.0° |
| C3 | C4 | C1 | H5 | 180.0° | 179.9° |
| C4 | C3 | C5 | O | 8.1° | 0.0° |
| C4 | C3 | C5 | N2 | 179.1° | 180.0° |
| C1 | C4 | C3 | C5 | 178.4° | 180.0° |
| C4 | C1 | C | H2 | 179.3° | 89.7° |
| C4 | C1 | C | H3 | 60.8° | 30.3° |
| C4 | C1 | C | H4 | 59.3° | 150.3° |
| C3 | C5 | O | N2 | 172.5° | 180.0° |
| C3 | C5 | N2 | C6 | 175.9° | 180.0° |
| C5 | C3 | C4 | H5 | 1.6° | 0.0° |
| C3 | C5 | N2 | H6 | 4.1° | 0.0° |
| O | C5 | N2 | C6 | 11.4° | 0.0° |
| O | C5 | N2 | H6 | 168.6° | 180.0° |
| C5 | N2 | C6 | H6 | 180.0° | 179.9° |
| C5 | N2 | C6 | C7 | 133.0° | 155.0° |
| C5 | N2 | C6 | C11 | 103.5° | 85.0° |
| C5 | N2 | C6 | H | 14.4° | 35.0° |
| N2 | C6 | C7 | C11 | 123.4° | 119.9° |
| N2 | C6 | C7 | H | 118.9° | 120.0° |
| N2 | C6 | C7 | C8 | 179.2° | 180.0° |
| N2 | C6 | C11 | C10 | 178.8° | 180.0° |
| N2 | C6 | C11 | H | 118.4° | 120.0° |
| N2 | C6 | C11 | H13 | 60.8° | 60.0° |
| N2 | C6 | C11 | H14 | 58.5° | 60.1° |
| N2 | C6 | C7 | H7 | 60.5° | 60.1° |
| N2 | C6 | C7 | H8 | 59.0° | 60.0° |
| C6 | C7 | C8 | H7 | 120.3° | 119.9° |
| C6 | C7 | C8 | H8 | 120.3° | 120.0° |
| C6 | C7 | C8 | C9 | 56.9° | 60.1° |
| C7 | C6 | C11 | C10 | 54.9° | 60.1° |
| C7 | C6 | C11 | H | 117.7° | 120.0° |
| C6 | C7 | C8 | H9 | 63.4° | 180.0° |
| C6 | C7 | C8 | H10 | 177.1° | 60.0° |
| C7 | C6 | N2 | H6 | 47.0° | 24.9° |
| C7 | C6 | C11 | H13 | 175.2° | 60.0° |
| C7 | C6 | C11 | H14 | 65.4° | 180.0° |
| C6 | C7 | H7 | H8 | 119.2° | 120.0° |
| C7 | C8 | C9 | H9 | 120.3° | 119.9° |
| C7 | C8 | C9 | H10 | 120.3° | 120.1° |
| C7 | C8 | C9 | C10 | 56.0° | 60.1° |
| C8 | C7 | C6 | C11 | 55.8° | 60.1° |
| C7 | C8 | C9 | N3 | 180.0° | 180.0° |
| C8 | C7 | C6 | H | 61.8° | 60.0° |
| C7 | C8 | C9 | H1 | 62.1° | 60.0° |
| C7 | C8 | H9 | H10 | 119.2° | 120.0° |
| C8 | C7 | H7 | H8 | 119.2° | 120.0° |
| C8 | C9 | C10 | N3 | 122.2° | 120.0° |
| C8 | C9 | C10 | H1 | 118.1° | 120.0° |
| C8 | C9 | C10 | C11 | 54.9° | 60.1° |
| C8 | C9 | N3 | H1 | 117.6° | 120.0° |
| C8 | C9 | N3 | C12 | 82.4° | 85.0° |
| C8 | C9 | C10 | H12 | 65.4° | 60.0° |
| C8 | C9 | C10 | H11 | 175.2° | 180.0° |
| C9 | C8 | H9 | H10 | 119.1° | 120.0° |
| C9 | C8 | C7 | H7 | 177.1° | 180.0° |
| C9 | C8 | C7 | H8 | 63.4° | 60.0° |
| C8 | C9 | N3 | H43 | 157.0° | 151.0° |
| C9 | C10 | C11 | H12 | 120.3° | 120.1° |
| C9 | C10 | C11 | H11 | 120.3° | 119.9° |
| C9 | C10 | C11 | C6 | 54.8° | 60.1° |
| C10 | C9 | N3 | H1 | 119.4° | 120.1° |
| C10 | C9 | N3 | C12 | 154.6° | 155.1° |
| C9 | C10 | H12 | H11 | 119.1° | 119.9° |
| C10 | C9 | C8 | H9 | 64.2° | 180.0° |
| C10 | C9 | C8 | H10 | 176.3° | 60.0° |
| C9 | C10 | C11 | H13 | 175.1° | 60.0° |
| C9 | C10 | C11 | H14 | 65.6° | 180.0° |
| C10 | C9 | N3 | H43 | 33.9° | 31.0° |
| C10 | C11 | C6 | H13 | 120.3° | 120.0° |
| C10 | C11 | C6 | H14 | 120.3° | 119.9° |
| C11 | C10 | C9 | N3 | 177.1° | 180.0° |
| C10 | C11 | C6 | H | 62.8° | 60.0° |
| C11 | C10 | H12 | H11 | 119.0° | 120.0° |
| C11 | C10 | C9 | H1 | 63.2° | 59.9° |
| C10 | C11 | H13 | H14 | 119.0° | 120.0° |
| C6 | C11 | C10 | H12 | 65.5° | 60.0° |
| C6 | C11 | C10 | H11 | 175.1° | 180.0° |
| C11 | C6 | N2 | H6 | 76.5° | 95.0° |
| C6 | C11 | H13 | H14 | 119.0° | 120.0° |
| C11 | C6 | C7 | H7 | 176.1° | 180.0° |
| C11 | C6 | C7 | H8 | 64.4° | 59.9° |
| C9 | N3 | C12 | H43 | 120.6° | 124.0° |
| C9 | N3 | C12 | C13 | 172.7° | 180.0° |
| N3 | C9 | C10 | H12 | 56.8° | 59.9° |
| N3 | C9 | C10 | H11 | 62.6° | 60.0° |
| C9 | N3 | C12 | H16 | 52.3° | 60.0° |
| C9 | N3 | C12 | H17 | 67.0° | 60.1° |
| N3 | C9 | C8 | H9 | 59.8° | 60.1° |
| N3 | C9 | C8 | H10 | 59.7° | 60.0° |
| N3 | C12 | C13 | H16 | 120.3° | 120.0° |
| N3 | C12 | C13 | H17 | 120.4° | 120.0° |
| N3 | C12 | C13 | F | 171.2° | 60.0° |
| N3 | C12 | C13 | F1 | 51.8° | 180.0° |
| N3 | C12 | C13 | F2 | 68.7° | 59.9° |
| N3 | C12 | H16 | H17 | 118.9° | 120.0° |
| C12 | N3 | C9 | H1 | 35.2° | 35.0° |
| C12 | C13 | F | F1 | 122.7° | 120.0° |
| C12 | C13 | F | F2 | 123.2° | 120.0° |
| C12 | C13 | F1 | F2 | 123.3° | 120.0° |
| C13 | C12 | H16 | H17 | 118.9° | 120.0° |
| C13 | C12 | N3 | H43 | 66.7° | 56.0° |
| F | C13 | F1 | F2 | 113.9° | 120.0° |
| F | C13 | C12 | H16 | 68.5° | 60.0° |
| F | C13 | C12 | H17 | 50.8° | 180.0° |
| F1 | C13 | C12 | H16 | 172.1° | 60.0° |
| F1 | C13 | C12 | H17 | 68.6° | 60.0° |
| F2 | C13 | C12 | H16 | 51.6° | 180.0° |
| F2 | C13 | C12 | H17 | 170.9° | 60.0° |
| C2 | N4 | C14 | C16 | 179.6° | 179.9° |
| C2 | N4 | C14 | N5 | 178.8° | 180.0° |
| C2 | N4 | C16 | C15 | 179.4° | 179.7° |
| C2 | N4 | C14 | H18 | 1.2° | 0.1° |
| C2 | N4 | C16 | H20 | 0.6° | 0.3° |
| N4 | C14 | N5 | H18 | 180.0° | 179.8° |
| N4 | C14 | N5 | C15 | 1.0° | 0.2° |
| C14 | N4 | C16 | C15 | 0.2° | 0.4° |
| N4 | C14 | N5 | C17 | 173.0° | 179.8° |
| C14 | N4 | C16 | H20 | 179.8° | 179.9° |
| C14 | N5 | C15 | C17 | 171.8° | 179.9° |
| C14 | N5 | C15 | C16 | 0.9° | 0.5° |
| N5 | C14 | N4 | C16 | 0.7° | 0.1° |
| C14 | N5 | C17 | O1 | 41.0° | 141.5° |
| C14 | N5 | C17 | C31 | 161.3° | 104.4° |
| C14 | N5 | C15 | H19 | 179.2° | 179.9° |
| C14 | N5 | C17 | H21 | 77.2° | 18.5° |
| N5 | C15 | C16 | H19 | 180.0° | 179.5° |
| N5 | C15 | C16 | N4 | 0.4° | 0.5° |
| C15 | N5 | C17 | O1 | 129.6° | 38.4° |
| C15 | N5 | C17 | C31 | 9.3° | 75.7° |
| C15 | N5 | C14 | H18 | 179.0° | 179.9° |
| N5 | C15 | C16 | H20 | 179.6° | 180.0° |
| C15 | N5 | C17 | H21 | 112.2° | 161.5° |
| C15 | C16 | N4 | H20 | 180.0° | 179.5° |
| C16 | C15 | N5 | C17 | 172.7° | 179.6° |
| C16 | N4 | C14 | H18 | 179.3° | 179.7° |
| N4 | C16 | C15 | H19 | 179.6° | 180.0° |
| N5 | C17 | O1 | C31 | 127.1° | 118.6° |
| N5 | C17 | O1 | H21 | 117.5° | 123.0° |
| N5 | C17 | O1 | C18 | 95.5° | 158.6° |
| N5 | C17 | C31 | C30 | 107.2° | 155.5° |
| N5 | C17 | C31 | H21 | 121.9° | 123.0° |
| N5 | C17 | C31 | O13 | 134.3° | 86.2° |
| C17 | N5 | C14 | H18 | 7.0° | 0.0° |
| C17 | N5 | C15 | H19 | 7.3° | 0.1° |
| N5 | C17 | C31 | H41 | 10.2° | 37.4° |
| C17 | O1 | C18 | C19 | 86.9° | 145.9° |
| C17 | O1 | C18 | C30 | 35.7° | 26.5° |
| O1 | C17 | C31 | C30 | 14.4° | 36.9° |
| O1 | C17 | C31 | H21 | 116.5° | 118.5° |
| O1 | C17 | C31 | O13 | 104.2° | 155.2° |
| C17 | O1 | C18 | H22 | 152.9° | 93.0° |
| O1 | C17 | C31 | H41 | 131.8° | 81.1° |
| O1 | C18 | C19 | C30 | 116.8° | 117.9° |
| O1 | C18 | C19 | H22 | 120.8° | 121.0° |
| O1 | C18 | C19 | O2 | 48.1° | 66.7° |
| O1 | C18 | C30 | H22 | 118.0° | 119.6° |
| O1 | C18 | C30 | O12 | 98.9° | 120.7° |
| O1 | C18 | C30 | C31 | 24.6° | 2.1° |
| C18 | O1 | C17 | C31 | 31.6° | 40.0° |
| O1 | C18 | C19 | H24 | 168.4° | 173.3° |
| O1 | C18 | C19 | H23 | 72.1° | 53.2° |
| C18 | O1 | C17 | H21 | 146.9° | 78.4° |
| O1 | C18 | C30 | H39 | 139.6° | 116.7° |
| C18 | C19 | O2 | H24 | 120.2° | 120.0° |
| C18 | C19 | O2 | H23 | 120.3° | 119.9° |
| C18 | C19 | O2 | P | 100.7° | 180.0° |
| C19 | C18 | C30 | H22 | 122.6° | 121.0° |
| C19 | C18 | C30 | O12 | 141.8° | 119.9° |
| C19 | C18 | C30 | C31 | 94.8° | 121.5° |
| C18 | C19 | H24 | H23 | 119.2° | 120.1° |
| C19 | C18 | C30 | H39 | 20.3° | 2.8° |
| C19 | O2 | P | O3 | 177.1° | 65.0° |
| C19 | O2 | P | O4 | 52.6° | 55.0° |
| C19 | O2 | P | O5 | 64.3° | 175.0° |
| O2 | C19 | C18 | C30 | 164.9° | 175.3° |
| O2 | C19 | C18 | H22 | 72.7° | 54.3° |
| O2 | C19 | H24 | H23 | 119.2° | 120.0° |
| O2 | P | O3 | O4 | 124.1° | 120.0° |
| O2 | P | O3 | O5 | 110.7° | 120.0° |
| O2 | P | O4 | O5 | 112.7° | 120.0° |
| O2 | P | O5 | P1 | 107.8° | 160.0° |
| P | O2 | C19 | H24 | 19.5° | 60.0° |
| P | O2 | C19 | H23 | 139.0° | 60.1° |
| O2 | P | O3 | H25 | 124.1° | 60.0° |
| O3 | P | O4 | O5 | 123.6° | 120.0° |
| O3 | P | O5 | P1 | 5.7° | 80.0° |
| O4 | P | O5 | P1 | 136.3° | 40.0° |
| O4 | P | O3 | H25 | 0.0° | 180.0° |
| P | O5 | P1 | O6 | 53.6° | 75.0° |
| P | O5 | P1 | O7 | 179.8° | 45.0° |
| P | O5 | P1 | O8 | 64.9° | 165.0° |
| O5 | P | O3 | H25 | 125.2° | 60.0° |
| O5 | P1 | O6 | O7 | 120.9° | 120.0° |
| O5 | P1 | O6 | O8 | 118.7° | 120.0° |
| O5 | P1 | O7 | O8 | 117.2° | 120.0° |
| O5 | P1 | O8 | C20 | 75.0° | 175.0° |
| O5 | P1 | O6 | H26 | 120.9° | 60.0° |
| O6 | P1 | O7 | O8 | 122.1° | 120.0° |
| O6 | P1 | O8 | C20 | 42.2° | 65.1° |
| O7 | P1 | O8 | C20 | 169.1° | 54.9° |
| O7 | P1 | O6 | H26 | 0.0° | 180.0° |
| P1 | O8 | C20 | C21 | 126.4° | 180.0° |
| P1 | O8 | C20 | H28 | 113.5° | 59.9° |
| P1 | O8 | C20 | H27 | 6.2° | 60.0° |
| O8 | P1 | O6 | H26 | 120.4° | 60.0° |
| O8 | C20 | C21 | H28 | 120.1° | 120.1° |
| O8 | C20 | C21 | H27 | 120.1° | 120.0° |
| O8 | C20 | C21 | O9 | 166.0° | 66.4° |
| O8 | C20 | C21 | C24 | 47.6° | 175.7° |
| O8 | C20 | H28 | H27 | 119.6° | 120.0° |
| O8 | C20 | C21 | H29 | 75.0° | 54.6° |
| C20 | C21 | O9 | C24 | 125.3° | 119.4° |
| C20 | C21 | O9 | H29 | 118.5° | 121.0° |
| C20 | C21 | O9 | C22 | 119.3° | 145.9° |
| C20 | C21 | C24 | C23 | 91.7° | 121.5° |
| C20 | C21 | C24 | H29 | 122.7° | 121.0° |
| C20 | C21 | C24 | O11 | 149.8° | 119.7° |
| C21 | C20 | H28 | H27 | 119.6° | 120.0° |
| C20 | C21 | C24 | H33 | 24.9° | 2.8° |
| C21 | O9 | C22 | C23 | 19.5° | 40.1° |
| O9 | C21 | C24 | C23 | 28.6° | 2.0° |
| O9 | C21 | C24 | H29 | 117.0° | 119.5° |
| O9 | C21 | C24 | O11 | 89.9° | 120.8° |
| C21 | O9 | C22 | N6 | 144.3° | 158.6° |
| O9 | C21 | C20 | H28 | 73.9° | 173.5° |
| O9 | C21 | C20 | H27 | 45.8° | 53.6° |
| O9 | C21 | C24 | H33 | 145.1° | 116.7° |
| C21 | O9 | C22 | H30 | 96.8° | 78.5° |
| O9 | C22 | C23 | N6 | 120.6° | 118.6° |
| O9 | C22 | C23 | H30 | 117.3° | 118.5° |
| O9 | C22 | C23 | O10 | 157.3° | 155.2° |
| O9 | C22 | C23 | C24 | 36.4° | 37.0° |
| C22 | O9 | C21 | C24 | 5.9° | 26.5° |
| O9 | C22 | N6 | H30 | 119.2° | 122.9° |
| O9 | C22 | N6 | C25 | 99.3° | 19.1° |
| O9 | C22 | N6 | C29 | 80.0° | 160.9° |
| C22 | O9 | C21 | H29 | 122.1° | 93.1° |
| O9 | C22 | C23 | H31 | 79.0° | 81.2° |
| C22 | C23 | O10 | C24 | 112.4° | 112.7° |
| C22 | C23 | O10 | H31 | 122.9° | 123.7° |
| C22 | C23 | C24 | H31 | 115.4° | 118.3° |
| C22 | C23 | C24 | C21 | 38.6° | 20.9° |
| C22 | C23 | C24 | O11 | 81.8° | 97.8° |
| C23 | C22 | N6 | H30 | 121.7° | 123.0° |
| C23 | C22 | N6 | C25 | 19.8° | 95.0° |
| C23 | C22 | N6 | C29 | 160.9° | 85.0° |
| C22 | C23 | C24 | H33 | 155.1° | 139.6° |
| C22 | C23 | O10 | H32 | 180.0° | 174.1° |
| O10 | C23 | C24 | H31 | 125.5° | 123.5° |
| O10 | C23 | C24 | C21 | 157.7° | 139.1° |
| O10 | C23 | C24 | O11 | 37.3° | 20.4° |
| O10 | C23 | C22 | N6 | 82.1° | 86.2° |
| O10 | C23 | C24 | H33 | 85.8° | 102.2° |
| O10 | C23 | C22 | H30 | 40.0° | 36.7° |
| C23 | C24 | C21 | O11 | 118.5° | 118.8° |
| C23 | C24 | C21 | H33 | 116.6° | 118.7° |
| C23 | C24 | O11 | H33 | 122.2° | 122.6° |
| C24 | C23 | C22 | N6 | 156.9° | 155.6° |
| C23 | C24 | C21 | H29 | 145.6° | 117.5° |
| C23 | C24 | O11 | H34 | 180.0° | 65.1° |
| C24 | C23 | O10 | H32 | 67.6° | 61.4° |
| C24 | C23 | C22 | H30 | 81.0° | 81.5° |
| C21 | C24 | O11 | H33 | 124.1° | 122.5° |
| C24 | C21 | C20 | H28 | 167.7° | 55.7° |
| C24 | C21 | C20 | H27 | 72.6° | 64.3° |
| C21 | C24 | O11 | H34 | 66.2° | 180.0° |
| C21 | C24 | C23 | H31 | 76.8° | 97.4° |
| O11 | C24 | C21 | H29 | 27.1° | 1.3° |
| O11 | C24 | C23 | H31 | 162.8° | 143.9° |
| C22 | N6 | C25 | C29 | 179.4° | 180.0° |
| C22 | N6 | C25 | N7 | 179.6° | 180.0° |
| C22 | N6 | C29 | N10 | 0.2° | 0.0° |
| C22 | N6 | C29 | C26 | 178.8° | 180.0° |
| C22 | N6 | C25 | H35 | 0.3° | 0.1° |
| N6 | C22 | C23 | H31 | 41.6° | 37.4° |
| N6 | C25 | N7 | H35 | 180.0° | 180.0° |
| N6 | C25 | N7 | C26 | 0.9° | 0.0° |
| C25 | N6 | C29 | N10 | 179.3° | 180.0° |
| C25 | N6 | C29 | C26 | 0.6° | 0.0° |
| C25 | N6 | C22 | H30 | 141.4° | 142.1° |
| C25 | N7 | C26 | C27 | 177.7° | 180.0° |
| N7 | C25 | N6 | C29 | 0.2° | 0.0° |
| C25 | N7 | C26 | C29 | 1.3° | 0.0° |
| N7 | C26 | C27 | C29 | 176.2° | 180.0° |
| N7 | C26 | C27 | N8 | 3.2° | 0.0° |
| N7 | C26 | C27 | N9 | 179.9° | 180.0° |
| N7 | C26 | C29 | N10 | 179.9° | 180.0° |
| N7 | C26 | C29 | N6 | 1.2° | 0.0° |
| C26 | N7 | C25 | H35 | 179.0° | 179.9° |
| C26 | C27 | N8 | N9 | 176.7° | 179.9° |
| C26 | C27 | N9 | C28 | 3.8° | 0.0° |
| C27 | C26 | C29 | N10 | 3.1° | 0.0° |
| C27 | C26 | C29 | N6 | 178.2° | 180.0° |
| C26 | C27 | N8 | H37 | 176.7° | 180.0° |
| C26 | C27 | N8 | H36 | 56.7° | 0.1° |
| N8 | C27 | N9 | C28 | 179.3° | 179.9° |
| N8 | C27 | C26 | C29 | 179.4° | 180.0° |
| C27 | N8 | H37 | H36 | 120.0° | 179.9° |
| C27 | N9 | C28 | N10 | 2.9° | 0.0° |
| N9 | C27 | C26 | C29 | 3.9° | 0.0° |
| C27 | N9 | C28 | H38 | 177.1° | 180.0° |
| N9 | C27 | N8 | H37 | 0.0° | 0.0° |
| N9 | C27 | N8 | H36 | 120.0° | 180.0° |
| N9 | C28 | N10 | H38 | 180.0° | 179.9° |
| N9 | C28 | N10 | C29 | 1.7° | 0.0° |
| C28 | N10 | C29 | N6 | 179.8° | 180.0° |
| C28 | N10 | C29 | C26 | 1.8° | 0.0° |
| N10 | C29 | N6 | C26 | 178.7° | 180.0° |
| C29 | N10 | C28 | H38 | 178.3° | 180.0° |
| C29 | N6 | C25 | H35 | 179.8° | 179.9° |
| C29 | N6 | C22 | H30 | 39.3° | 37.9° |
| C18 | C30 | O12 | C31 | 118.1° | 114.7° |
| C18 | C30 | O12 | H39 | 120.7° | 122.6° |
| C18 | C30 | C31 | H39 | 115.2° | 118.8° |
| C18 | C30 | C31 | C17 | 6.4° | 20.8° |
| C18 | C30 | C31 | O13 | 126.2° | 139.0° |
| C30 | C18 | C19 | H24 | 74.8° | 55.4° |
| C30 | C18 | C19 | H23 | 44.6° | 64.7° |
| C18 | C30 | C31 | H41 | 111.1° | 97.3° |
| C18 | C30 | O12 | H40 | 180.0° | 176.2° |
| O12 | C30 | C31 | H39 | 122.1° | 122.6° |
| O12 | C30 | C31 | C17 | 116.3° | 97.8° |
| O12 | C30 | C31 | O13 | 3.5° | 20.4° |
| O12 | C30 | C18 | H22 | 19.2° | 1.1° |
| O12 | C30 | C31 | H41 | 126.2° | 144.1° |
| C30 | C31 | C17 | O13 | 118.5° | 118.3° |
| C30 | C31 | C17 | H41 | 117.4° | 118.1° |
| C30 | C31 | O13 | H41 | 121.6° | 123.6° |
| C31 | C30 | C18 | H22 | 142.6° | 117.5° |
| C30 | C31 | C17 | H21 | 130.9° | 81.6° |
| C31 | C30 | O12 | H40 | 61.9° | 61.4° |
| C30 | C31 | O13 | H42 | 180.0° | 67.3° |
| C17 | C31 | O13 | H41 | 123.1° | 123.6° |
| C17 | C31 | C30 | H39 | 121.5° | 139.5° |
| C17 | C31 | O13 | H42 | 64.7° | 180.0° |
| O13 | C31 | C17 | H21 | 12.4° | 36.8° |
| O13 | C31 | C30 | H39 | 118.6° | 102.2° |
| H | C6 | N2 | H6 | 165.6° | 145.0° |
| H | C6 | C11 | H13 | 57.5° | 180.0° |
| H | C6 | C11 | H14 | 176.8° | 59.9° |
| H | C6 | C7 | H7 | 58.4° | 60.0° |
| H | C6 | C7 | H8 | 177.9° | 180.0° |
| H12 | C10 | C9 | H1 | 176.5° | 180.0° |
| H12 | C10 | C11 | H13 | 54.8° | 180.0° |
| H12 | C10 | C11 | H14 | 174.1° | 59.9° |
| H11 | C10 | C9 | H1 | 57.1° | 60.1° |
| H11 | C10 | C11 | H13 | 64.6° | 60.0° |
| H11 | C10 | C11 | H14 | 54.7° | 60.0° |
| H16 | C12 | N3 | H43 | 172.9° | 176.1° |
| H17 | C12 | N3 | H43 | 53.6° | 63.9° |
| H22 | C18 | C19 | H24 | 47.6° | 65.7° |
| H22 | C18 | C19 | H23 | 167.1° | 174.2° |
| H22 | C18 | C30 | H39 | 102.3° | 123.8° |
| H28 | C20 | C21 | H29 | 45.2° | 65.5° |
| H27 | C20 | C21 | H29 | 164.9° | 174.6° |
| H29 | C21 | C24 | H33 | 97.8° | 123.8° |
| H19 | C15 | C16 | H20 | 0.4° | 0.5° |
| H21 | C17 | C31 | H41 | 111.7° | 160.4° |
| H1 | C9 | C8 | H9 | 177.7° | 59.9° |
| H1 | C9 | C8 | H10 | 58.2° | 180.0° |
| H1 | C9 | N3 | H43 | 85.4° | 89.0° |
| H9 | C8 | C7 | H7 | 56.8° | 60.1° |
| H9 | C8 | C7 | H8 | 176.3° | 60.0° |
| H10 | C8 | C7 | H7 | 62.6° | 59.9° |
| H10 | C8 | C7 | H8 | 56.9° | 180.0° |
| H33 | C24 | O11 | H34 | 57.8° | 57.5° |
| H33 | C24 | C23 | H31 | 39.7° | 21.4° |
| H41 | C31 | C30 | H39 | 4.1° | 21.4° |
| H41 | C31 | O13 | H42 | 58.3° | 56.4° |
| H31 | C23 | O10 | H32 | 57.1° | 62.2° |
| H31 | C23 | C22 | H30 | 163.7° | 160.3° |
| H39 | C30 | O12 | H40 | 59.3° | 61.2° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
