A1IPF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | sing | 1.51Å | 1.64Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.67Å | |
| C17 | N07 | sing | 1.49Å | 1.34Å | |
| C17 | RU18 | sing | 1.99Å | 1.99Å | |
| C17 | N32 | sing | 1.49Å | 1.33Å | |
| C21 | C22 | sing | 1.51Å | 1.20Å | |
| C21 | RU18 | sing | 1.99Å | 1.97Å | |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C31 | sing | 1.39Å | 1.43Å | Aromatic |
| C26 | C25 | sing | 1.53Å | 1.63Å | |
| C28 | C23 | sing | 1.41Å | 1.45Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| O01 | S02 | doub | 1.42Å | 1.55Å | |
| S02 | N03 | sing | 1.66Å | 1.76Å | |
| S02 | N43 | sing | 1.66Å | 1.78Å | |
| S02 | O44 | doub | 1.42Å | 1.55Å | |
| N03 | C04 | sing | 1.47Å | 1.52Å | |
| C04 | C05 | sing | 1.50Å | 1.49Å | |
| C05 | C06 | sing | 1.49Å | 1.35Å | |
| C05 | N32 | sing | 1.47Å | 1.49Å | |
| C06 | N07 | sing | 1.48Å | 1.46Å | |
| C06 | C42 | sing | 1.50Å | 1.43Å | |
| N07 | C08 | sing | 1.40Å | 1.49Å | |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C14 | doub | 1.39Å | 1.43Å | Aromatic |
| C09 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C16 | sing | 1.51Å | 1.61Å | |
| RU18 | CL19 | sing | 2.20Å | 2.34Å | |
| RU18 | CL20 | sing | 2.20Å | 2.35Å | |
| RU18 | O24 | sing | 1.83Å | 2.30Å | |
| C23 | O24 | sing | 1.35Å | 1.31Å | |
| O24 | C25 | sing | 1.43Å | 1.60Å | |
| C25 | C27 | sing | 1.53Å | 1.63Å | |
| C29 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.43Å | Aromatic |
| N32 | C33 | sing | 1.40Å | 1.39Å | |
| C33 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
| C33 | C39 | sing | 1.39Å | 1.40Å | Aromatic |
| C34 | C35 | sing | 1.51Å | 1.63Å | |
| C34 | C36 | sing | 1.38Å | 1.37Å | Aromatic |
| C36 | C37 | doub | 1.38Å | 1.37Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C37 | C41 | sing | 1.51Å | 1.60Å | |
| C38 | C39 | doub | 1.38Å | 1.37Å | Aromatic |
| C39 | C40 | sing | 1.51Å | 1.64Å | |
| C42 | N43 | sing | 1.47Å | 1.54Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.08Å | 1.08Å | |
| C04 | H15 | sing | 1.09Å | 1.10Å | |
| C05 | H16 | sing | 1.09Å | 1.10Å | |
| C06 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| C29 | H26 | sing | 1.08Å | 1.08Å | |
| C30 | H27 | sing | 1.08Å | 1.08Å | |
| C31 | H28 | sing | 1.08Å | 1.08Å | |
| C35 | H29 | sing | 1.09Å | 1.10Å | |
| C35 | H30 | sing | 1.09Å | 1.10Å | |
| C35 | H31 | sing | 1.09Å | 1.10Å | |
| C36 | H32 | sing | 1.08Å | 1.08Å | |
| C38 | H33 | sing | 1.08Å | 1.08Å | |
| C40 | H34 | sing | 1.09Å | 1.10Å | |
| C40 | H35 | sing | 1.09Å | 1.10Å | |
| C40 | H36 | sing | 1.09Å | 1.10Å | |
| C41 | H37 | sing | 1.09Å | 1.10Å | |
| C41 | H38 | sing | 1.09Å | 1.10Å | |
| C41 | H39 | sing | 1.09Å | 1.10Å | |
| C42 | H40 | sing | 1.09Å | 1.10Å | |
| C42 | H41 | sing | 1.09Å | 1.10Å | |
| N43 | H42 | sing | 0.97Å | 1.00Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| N03 | H10 | sing | 0.97Å | 1.00Å | |
| C04 | H43 | sing | 1.09Å | 1.10Å | |
| C17 | H44 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C09 | C08 | 122.6° | 120.0° |
| C10 | C09 | C11 | 118.8° | 120.0° |
| C09 | C10 | H1 | 109.5° | 109.4° |
| C09 | C10 | H2 | 109.4° | 109.5° |
| C09 | C10 | H3 | 109.5° | 109.5° |
| C12 | C13 | C14 | 119.9° | 120.1° |
| C13 | C12 | C11 | 119.8° | 120.1° |
| C13 | C12 | C16 | 117.6° | 120.0° |
| C12 | C13 | H4 | 120.0° | 120.0° |
| C13 | C14 | C15 | 118.0° | 120.1° |
| C13 | C14 | C08 | 120.1° | 119.9° |
| C14 | C13 | H4 | 120.0° | 119.9° |
| C15 | C14 | C08 | 121.9° | 120.0° |
| C14 | C15 | H5 | 109.5° | 109.4° |
| C14 | C15 | H6 | 109.5° | 109.5° |
| C14 | C15 | H7 | 109.5° | 109.5° |
| N07 | C17 | RU18 | 120.0° | 109.8° |
| N07 | C17 | N32 | 100.9° | 107.8° |
| C17 | N07 | C06 | 114.1° | 103.4° |
| C17 | N07 | C08 | 124.6° | 111.0° |
| N07 | C17 | H44 | 94.5° | 109.7° |
| RU18 | C17 | N32 | 137.7° | 109.8° |
| C17 | RU18 | C21 | 114.4° | 91.8° |
| C17 | RU18 | CL19 | 88.6° | 91.4° |
| C17 | RU18 | CL20 | 95.5° | 91.4° |
| C17 | RU18 | O24 | 172.2° | 173.7° |
| RU18 | C17 | H44 | 93.0° | 109.8° |
| C17 | N32 | C05 | 112.7° | 105.5° |
| C17 | N32 | C33 | 125.3° | 111.0° |
| N32 | C17 | H44 | 94.5° | 109.8° |
| C22 | C21 | RU18 | 121.6° | 105.0° |
| C21 | C22 | C23 | 121.5° | 110.1° |
| C21 | C22 | C31 | 120.5° | 129.0° |
| C22 | C21 | H8 | 106.3° | 110.3° |
| C22 | C21 | H9 | 106.4° | 110.2° |
| C21 | RU18 | CL19 | 99.1° | 119.9° |
| C21 | RU18 | CL20 | 96.8° | 119.9° |
| C21 | RU18 | O24 | 73.1° | 81.9° |
| RU18 | C21 | H8 | 106.3° | 110.2° |
| RU18 | C21 | H9 | 106.4° | 110.2° |
| C23 | C22 | C31 | 118.0° | 120.9° |
| C22 | C23 | C28 | 120.1° | 118.1° |
| C22 | C23 | O24 | 113.0° | 116.3° |
| C22 | C31 | C30 | 121.5° | 120.4° |
| C22 | C31 | H28 | 119.3° | 119.8° |
| C26 | C25 | O24 | 111.2° | 109.5° |
| C26 | C25 | C27 | 112.2° | 109.5° |
| C25 | C26 | H11 | 109.5° | 109.5° |
| C25 | C26 | H12 | 109.5° | 109.5° |
| C25 | C26 | H13 | 109.4° | 109.5° |
| C26 | C25 | H22 | 107.6° | 109.5° |
| C23 | C28 | C29 | 121.2° | 120.9° |
| C28 | C23 | O24 | 126.9° | 125.6° |
| C23 | C28 | H14 | 119.4° | 119.5° |
| C28 | C29 | C30 | 119.4° | 120.2° |
| C29 | C28 | H14 | 119.4° | 119.6° |
| C28 | C29 | H26 | 120.3° | 119.9° |
| O01 | S02 | N03 | 105.6° | 106.1° |
| O01 | S02 | N43 | 108.0° | 106.2° |
| O01 | S02 | O44 | 117.9° | 122.9° |
| N03 | S02 | N43 | 110.3° | 109.0° |
| N03 | S02 | O44 | 107.7° | 106.1° |
| S02 | N03 | C04 | 127.8° | 119.3° |
| S02 | N03 | H10 | 104.7° | 120.4° |
| N43 | S02 | O44 | 107.2° | 106.1° |
| S02 | N43 | C42 | 124.6° | 119.3° |
| S02 | N43 | H42 | 105.6° | 120.3° |
| N03 | C04 | C05 | 115.8° | 109.6° |
| N03 | C04 | H15 | 107.9° | 109.5° |
| C04 | N03 | H10 | 104.7° | 120.3° |
| N03 | C04 | H43 | 107.9° | 109.5° |
| C04 | C05 | C06 | 114.2° | 117.2° |
| C04 | C05 | N32 | 112.1° | 115.9° |
| C05 | C04 | H15 | 107.9° | 109.5° |
| C04 | C05 | H16 | 107.9° | 106.4° |
| C05 | C04 | H43 | 107.9° | 109.4° |
| C06 | C05 | N32 | 104.7° | 105.0° |
| C05 | C06 | N07 | 103.0° | 103.5° |
| C05 | C06 | C42 | 115.1° | 117.0° |
| C06 | C05 | H16 | 109.9° | 106.0° |
| C05 | C06 | H17 | 110.5° | 106.9° |
| C05 | N32 | C33 | 112.9° | 111.0° |
| N32 | C05 | H16 | 107.9° | 105.3° |
| N07 | C06 | C42 | 109.8° | 115.3° |
| C06 | N07 | C08 | 121.3° | 111.0° |
| N07 | C06 | H17 | 108.9° | 106.8° |
| C06 | C42 | N43 | 111.7° | 109.6° |
| C42 | C06 | H17 | 109.3° | 106.7° |
| C06 | C42 | H40 | 108.9° | 109.5° |
| C06 | C42 | H41 | 108.9° | 109.5° |
| N07 | C08 | C09 | 121.8° | 120.1° |
| N07 | C08 | C14 | 117.3° | 120.0° |
| C09 | C08 | C14 | 120.9° | 119.8° |
| C08 | C09 | C11 | 118.6° | 119.9° |
| C09 | C11 | C12 | 120.7° | 120.1° |
| C09 | C11 | H18 | 119.6° | 120.0° |
| C11 | C12 | C16 | 122.6° | 120.0° |
| C12 | C11 | H18 | 119.6° | 119.9° |
| C12 | C16 | H19 | 109.5° | 109.4° |
| C12 | C16 | H20 | 109.5° | 109.5° |
| C12 | C16 | H21 | 109.5° | 109.5° |
| CL19 | RU18 | CL20 | 160.3° | 120.0° |
| CL19 | RU18 | O24 | 92.5° | 91.7° |
| CL20 | RU18 | O24 | 81.0° | 91.7° |
| RU18 | O24 | C23 | 110.2° | 112.8° |
| RU18 | O24 | C25 | 122.3° | 114.2° |
| C23 | O24 | C25 | 123.6° | 117.1° |
| O24 | C25 | C27 | 110.0° | 109.5° |
| O24 | C25 | H22 | 107.9° | 109.4° |
| C27 | C25 | H22 | 107.6° | 109.5° |
| C25 | C27 | H23 | 109.5° | 109.5° |
| C25 | C27 | H24 | 109.5° | 109.5° |
| C25 | C27 | H25 | 109.4° | 109.5° |
| C29 | C30 | C31 | 119.7° | 119.5° |
| C30 | C29 | H26 | 120.3° | 119.8° |
| C29 | C30 | H27 | 120.1° | 120.3° |
| C31 | C30 | H27 | 120.1° | 120.3° |
| C30 | C31 | H28 | 119.3° | 119.8° |
| N32 | C33 | C34 | 118.4° | 120.1° |
| N32 | C33 | C39 | 119.9° | 120.0° |
| C34 | C33 | C39 | 121.6° | 119.8° |
| C33 | C34 | C35 | 123.6° | 120.0° |
| C33 | C34 | C36 | 118.3° | 120.0° |
| C33 | C39 | C38 | 118.5° | 119.9° |
| C33 | C39 | C40 | 124.7° | 120.0° |
| C35 | C34 | C36 | 118.1° | 120.0° |
| C34 | C35 | H29 | 109.5° | 109.5° |
| C34 | C35 | H30 | 109.5° | 109.5° |
| C34 | C35 | H31 | 109.5° | 109.5° |
| C34 | C36 | C37 | 121.2° | 120.0° |
| C34 | C36 | H32 | 119.4° | 120.0° |
| C36 | C37 | C38 | 120.0° | 120.1° |
| C36 | C37 | C41 | 120.2° | 119.9° |
| C37 | C36 | H32 | 119.4° | 119.9° |
| C38 | C37 | C41 | 119.7° | 119.9° |
| C37 | C38 | C39 | 120.4° | 120.1° |
| C37 | C38 | H33 | 119.8° | 120.0° |
| C37 | C41 | H37 | 109.5° | 109.5° |
| C37 | C41 | H38 | 109.5° | 109.5° |
| C37 | C41 | H39 | 109.5° | 109.5° |
| C38 | C39 | C40 | 116.8° | 120.1° |
| C39 | C38 | H33 | 119.8° | 119.9° |
| C39 | C40 | H34 | 109.5° | 109.5° |
| C39 | C40 | H35 | 109.5° | 109.5° |
| C39 | C40 | H36 | 109.4° | 109.4° |
| N43 | C42 | H40 | 108.9° | 109.4° |
| N43 | C42 | H41 | 108.9° | 109.4° |
| C42 | N43 | H42 | 105.6° | 120.4° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.4° | 109.4° |
| H11 | C26 | H12 | 109.5° | 109.5° |
| H11 | C26 | H13 | 109.5° | 109.4° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H15 | C04 | H43 | 109.5° | 109.4° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| H19 | C16 | H21 | 109.4° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.5° |
| H23 | C27 | H24 | 109.4° | 109.5° |
| H23 | C27 | H25 | 109.4° | 109.4° |
| H24 | C27 | H25 | 109.5° | 109.5° |
| H29 | C35 | H30 | 109.5° | 109.5° |
| H29 | C35 | H31 | 109.4° | 109.4° |
| H30 | C35 | H31 | 109.5° | 109.5° |
| H34 | C40 | H35 | 109.4° | 109.5° |
| H34 | C40 | H36 | 109.5° | 109.5° |
| H35 | C40 | H36 | 109.5° | 109.5° |
| H37 | C41 | H38 | 109.5° | 109.4° |
| H37 | C41 | H39 | 109.4° | 109.4° |
| H38 | C41 | H39 | 109.5° | 109.5° |
| H40 | C42 | H41 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C09 | C08 | N07 | 1.0° | 0.0° |
| C10 | C09 | C08 | C11 | 179.6° | 180.0° |
| C10 | C09 | C08 | C14 | 179.2° | 180.0° |
| C10 | C09 | C11 | C12 | 179.7° | 180.0° |
| C09 | C10 | H1 | H2 | 120.0° | 120.0° |
| C09 | C10 | H1 | H3 | 120.0° | 120.0° |
| C09 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | C09 | C11 | H18 | 0.3° | 0.1° |
| C12 | C13 | C14 | H4 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 179.1° | 180.0° |
| C12 | C13 | C14 | C08 | 0.2° | 0.0° |
| C13 | C12 | C11 | C09 | 0.4° | 0.0° |
| C13 | C12 | C11 | C16 | 180.0° | 179.9° |
| C13 | C12 | C11 | H18 | 179.6° | 180.0° |
| C13 | C12 | C16 | H19 | 90.0° | 90.1° |
| C13 | C12 | C16 | H20 | 150.0° | 150.0° |
| C13 | C12 | C16 | H21 | 30.0° | 29.9° |
| C13 | C14 | C15 | C08 | 178.8° | 180.0° |
| C13 | C14 | C08 | N07 | 178.9° | 180.0° |
| C13 | C14 | C08 | C09 | 0.6° | 0.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | C16 | 179.8° | 179.9° |
| C13 | C14 | C15 | H5 | 89.4° | 81.7° |
| C13 | C14 | C15 | H6 | 150.5° | 158.3° |
| C13 | C14 | C15 | H7 | 30.6° | 38.3° |
| C15 | C14 | C08 | N07 | 2.3° | 0.0° |
| C15 | C14 | C08 | C09 | 179.4° | 180.0° |
| C15 | C14 | C13 | H4 | 0.9° | 0.2° |
| C14 | C15 | H5 | H6 | 120.0° | 120.0° |
| C14 | C15 | H5 | H7 | 120.0° | 120.0° |
| C14 | C15 | H6 | H7 | 120.0° | 120.0° |
| N07 | C17 | RU18 | N32 | 163.1° | 118.4° |
| N07 | C17 | RU18 | H44 | 96.9° | 120.8° |
| N07 | C17 | N32 | H44 | 95.4° | 119.5° |
| N07 | C17 | RU18 | C21 | 156.1° | 142.1° |
| C17 | N07 | C06 | C05 | 18.3° | 36.2° |
| N07 | C17 | N32 | C05 | 18.3° | 0.7° |
| C17 | N07 | C06 | C08 | 178.3° | 119.1° |
| C17 | N07 | C06 | C42 | 141.4° | 165.3° |
| C17 | N07 | C08 | C09 | 107.1° | 88.6° |
| C17 | N07 | C08 | C14 | 71.1° | 91.4° |
| N07 | C17 | RU18 | CL19 | 104.6° | 22.1° |
| N07 | C17 | RU18 | CL20 | 56.1° | 98.0° |
| N07 | C17 | RU18 | O24 | 6.6° | 142.2° |
| N07 | C17 | N32 | C33 | 162.7° | 119.6° |
| C17 | N07 | C06 | H17 | 99.0° | 76.4° |
| RU18 | C17 | N32 | H44 | 99.4° | 120.8° |
| C17 | RU18 | C21 | C22 | 170.4° | 149.1° |
| C17 | RU18 | C21 | CL19 | 92.6° | 92.7° |
| C17 | RU18 | C21 | CL20 | 99.2° | 92.7° |
| C17 | RU18 | C21 | O24 | 177.6° | 180.0° |
| RU18 | C17 | N32 | C05 | 176.6° | 118.9° |
| RU18 | C17 | N07 | C06 | 169.0° | 141.9° |
| RU18 | C17 | N07 | C08 | 9.3° | 99.0° |
| C17 | RU18 | CL19 | CL20 | 102.5° | 92.5° |
| C17 | RU18 | CL19 | O24 | 172.3° | 174.5° |
| C17 | RU18 | CL20 | O24 | 173.0° | 174.5° |
| C17 | RU18 | O24 | C23 | 157.1° | 33.3° |
| C17 | RU18 | O24 | C25 | 1.3° | 103.7° |
| RU18 | C17 | N32 | C33 | 32.1° | 120.8° |
| C17 | RU18 | C21 | H8 | 48.7° | 92.2° |
| C17 | RU18 | C21 | H9 | 67.9° | 30.5° |
| N32 | C17 | RU18 | C21 | 40.7° | 23.7° |
| C17 | N32 | C05 | C04 | 116.2° | 154.4° |
| C17 | N32 | C05 | C06 | 8.1° | 23.4° |
| C17 | N32 | C05 | C33 | 149.0° | 120.3° |
| N32 | C17 | N07 | C06 | 22.5° | 22.3° |
| N32 | C17 | N07 | C08 | 159.2° | 141.4° |
| N32 | C17 | RU18 | CL19 | 58.6° | 96.3° |
| N32 | C17 | RU18 | CL20 | 140.7° | 143.6° |
| N32 | C17 | RU18 | O24 | 156.6° | 23.8° |
| C17 | N32 | C33 | C34 | 136.0° | 23.4° |
| C17 | N32 | C33 | C39 | 47.3° | 156.3° |
| C17 | N32 | C05 | H16 | 125.1° | 88.3° |
| C22 | C21 | RU18 | H8 | 121.7° | 118.7° |
| C22 | C21 | RU18 | H9 | 121.7° | 118.6° |
| C21 | C22 | C23 | C31 | 179.4° | 179.9° |
| C21 | C22 | C23 | C28 | 179.6° | 179.6° |
| C22 | C21 | RU18 | CL19 | 97.1° | 56.4° |
| C22 | C21 | RU18 | CL20 | 71.2° | 118.2° |
| C22 | C21 | RU18 | O24 | 7.2° | 30.9° |
| C21 | C22 | C23 | O24 | 0.3° | 0.8° |
| C21 | C22 | C31 | C30 | 179.6° | 179.7° |
| C21 | C22 | C31 | H28 | 0.4° | 0.3° |
| C22 | C21 | H8 | H9 | 114.5° | 122.4° |
| RU18 | C21 | C22 | C23 | 7.2° | 24.6° |
| RU18 | C21 | C22 | C31 | 173.4° | 155.6° |
| C21 | RU18 | CL19 | CL20 | 143.0° | 174.6° |
| C21 | RU18 | CL19 | O24 | 73.2° | 81.6° |
| C21 | RU18 | CL20 | O24 | 71.6° | 81.6° |
| C21 | RU18 | O24 | C23 | 6.4° | 33.1° |
| C21 | RU18 | O24 | C25 | 164.8° | 103.8° |
| RU18 | C21 | H8 | H9 | 114.5° | 122.2° |
| C21 | RU18 | C17 | H44 | 59.3° | 97.2° |
| C22 | C23 | C28 | O24 | 179.8° | 179.6° |
| C22 | C23 | C28 | C29 | 0.0° | 0.2° |
| C22 | C23 | O24 | RU18 | 5.2° | 27.0° |
| C22 | C23 | O24 | C25 | 163.2° | 108.6° |
| C23 | C22 | C31 | C30 | 0.2° | 0.2° |
| C22 | C23 | C28 | H14 | 180.0° | 179.9° |
| C23 | C22 | C31 | H28 | 179.9° | 179.8° |
| C23 | C22 | C21 | H8 | 128.8° | 94.1° |
| C23 | C22 | C21 | H9 | 114.6° | 143.2° |
| C31 | C22 | C23 | C28 | 0.2° | 0.3° |
| C31 | C22 | C23 | O24 | 179.7° | 179.4° |
| C22 | C31 | C30 | C29 | 0.0° | 0.1° |
| C22 | C31 | C30 | H28 | 180.0° | 180.0° |
| C22 | C31 | C30 | H27 | 180.0° | 179.9° |
| C31 | C22 | C21 | H8 | 51.8° | 85.8° |
| C31 | C22 | C21 | H9 | 64.8° | 37.0° |
| C26 | C25 | O24 | RU18 | 106.8° | 69.9° |
| C26 | C25 | O24 | C23 | 48.6° | 65.1° |
| C26 | C25 | O24 | C27 | 125.0° | 120.0° |
| C26 | C25 | O24 | H22 | 117.8° | 120.0° |
| C26 | C25 | C27 | H22 | 118.3° | 120.0° |
| C25 | C26 | H11 | H12 | 120.0° | 120.1° |
| C25 | C26 | H11 | H13 | 120.0° | 120.0° |
| C25 | C26 | H12 | H13 | 120.0° | 120.0° |
| C26 | C25 | C27 | H23 | 180.0° | 54.9° |
| C26 | C25 | C27 | H24 | 60.0° | 65.0° |
| C26 | C25 | C27 | H25 | 60.0° | 174.9° |
| C23 | C28 | C29 | H14 | 180.0° | 180.0° |
| C28 | C23 | O24 | RU18 | 175.0° | 152.6° |
| C28 | C23 | O24 | C25 | 16.9° | 71.8° |
| C23 | C28 | C29 | C30 | 0.1° | 0.0° |
| C23 | C28 | C29 | H26 | 179.8° | 180.0° |
| C29 | C28 | C23 | O24 | 179.8° | 179.4° |
| C28 | C29 | C30 | H26 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.1° | 0.1° |
| C28 | C29 | C30 | H27 | 179.9° | 180.0° |
| O01 | S02 | N03 | N43 | 116.5° | 114.0° |
| O01 | S02 | N03 | O44 | 126.8° | 132.2° |
| O01 | S02 | N43 | O44 | 128.0° | 132.2° |
| O01 | S02 | N03 | C04 | 131.2° | 153.9° |
| O01 | S02 | N43 | C42 | 167.9° | 73.8° |
| O01 | S02 | N43 | H42 | 70.1° | 106.0° |
| O01 | S02 | N03 | H10 | 8.8° | 26.1° |
| N03 | S02 | N43 | O44 | 117.0° | 113.9° |
| S02 | N03 | C04 | H10 | 122.4° | 180.0° |
| S02 | N03 | C04 | C05 | 10.7° | 85.4° |
| N03 | S02 | N43 | C42 | 52.9° | 40.0° |
| S02 | N03 | C04 | H15 | 131.7° | 154.5° |
| N03 | S02 | N43 | H42 | 175.0° | 140.1° |
| S02 | N03 | C04 | H43 | 110.2° | 34.5° |
| N43 | S02 | N03 | C04 | 14.7° | 39.9° |
| S02 | N43 | C42 | C06 | 34.1° | 85.6° |
| S02 | N43 | C42 | H42 | 122.1° | 179.9° |
| S02 | N43 | C42 | H40 | 154.5° | 34.5° |
| S02 | N43 | C42 | H41 | 86.2° | 154.4° |
| N43 | S02 | N03 | H10 | 107.7° | 140.1° |
| O44 | S02 | N03 | C04 | 102.0° | 73.9° |
| O44 | S02 | N43 | C42 | 64.1° | 153.9° |
| O44 | S02 | N43 | H42 | 58.0° | 26.2° |
| O44 | S02 | N03 | H10 | 135.6° | 106.1° |
| N03 | C04 | C05 | H15 | 120.9° | 120.1° |
| N03 | C04 | C05 | H43 | 120.9° | 120.0° |
| N03 | C04 | C05 | C06 | 64.0° | 75.6° |
| N03 | C04 | C05 | N32 | 177.1° | 159.4° |
| N03 | C04 | H15 | H43 | 117.1° | 120.0° |
| N03 | C04 | C05 | H16 | 58.4° | 42.7° |
| C04 | C05 | C06 | N32 | 123.0° | 130.3° |
| C04 | C05 | C06 | H16 | 121.3° | 118.5° |
| C04 | C05 | N32 | H16 | 118.6° | 117.3° |
| C04 | C05 | C06 | N07 | 128.4° | 167.8° |
| C04 | C05 | C06 | C42 | 112.1° | 64.2° |
| C04 | C05 | N32 | C33 | 32.8° | 34.1° |
| C05 | C04 | H15 | H43 | 117.1° | 119.9° |
| C04 | C05 | C06 | H17 | 12.3° | 55.3° |
| C05 | C04 | N03 | H10 | 111.7° | 94.5° |
| C06 | C05 | N32 | H16 | 117.0° | 111.7° |
| C05 | C06 | N07 | C42 | 123.1° | 129.1° |
| C05 | C06 | N07 | H17 | 117.3° | 112.6° |
| C05 | C06 | C42 | H17 | 125.0° | 119.6° |
| C05 | C06 | N07 | C08 | 163.4° | 155.4° |
| C06 | C05 | N32 | C33 | 157.1° | 97.0° |
| C05 | C06 | C42 | N43 | 50.3° | 75.5° |
| C06 | C05 | C04 | H15 | 175.0° | 164.3° |
| C05 | C06 | C42 | H40 | 70.1° | 44.5° |
| C05 | C06 | C42 | H41 | 170.6° | 164.5° |
| C06 | C05 | C04 | H43 | 56.9° | 44.4° |
| N32 | C05 | C06 | N07 | 5.4° | 37.5° |
| N32 | C05 | C06 | C42 | 124.9° | 165.5° |
| C05 | N32 | C33 | C34 | 79.7° | 93.6° |
| C05 | N32 | C33 | C39 | 97.1° | 86.7° |
| N32 | C05 | C04 | H15 | 56.1° | 39.3° |
| N32 | C05 | C06 | H17 | 110.7° | 75.0° |
| N32 | C05 | C04 | H43 | 62.0° | 80.6° |
| C05 | N32 | C17 | H44 | 77.2° | 120.3° |
| N07 | C06 | C42 | H17 | 119.4° | 118.3° |
| C06 | N07 | C08 | C09 | 71.0° | 25.9° |
| C06 | N07 | C08 | C14 | 110.7° | 154.1° |
| N07 | C06 | C42 | N43 | 165.9° | 162.4° |
| N07 | C06 | C05 | H16 | 110.3° | 73.6° |
| N07 | C06 | C42 | H40 | 45.5° | 77.5° |
| N07 | C06 | C42 | H41 | 73.8° | 42.4° |
| C06 | N07 | C17 | H44 | 72.9° | 97.3° |
| C42 | C06 | N07 | C08 | 40.3° | 75.6° |
| C06 | C42 | N43 | H40 | 120.4° | 120.0° |
| C06 | C42 | N43 | H41 | 120.3° | 120.0° |
| C42 | C06 | C05 | H16 | 9.2° | 54.4° |
| C06 | C42 | H40 | H41 | 119.0° | 120.0° |
| C06 | C42 | N43 | H42 | 156.2° | 94.5° |
| N07 | C08 | C09 | C14 | 178.2° | 180.0° |
| N07 | C08 | C09 | C11 | 178.6° | 180.0° |
| C08 | N07 | C06 | H17 | 79.3° | 42.8° |
| C08 | N07 | C17 | H44 | 105.3° | 21.8° |
| C08 | C09 | C11 | C12 | 0.1° | 0.0° |
| C08 | C09 | C10 | H1 | 90.2° | 71.6° |
| C08 | C09 | C10 | H2 | 149.8° | 168.5° |
| C08 | C09 | C10 | H3 | 29.8° | 48.4° |
| C08 | C09 | C11 | H18 | 179.9° | 180.0° |
| C14 | C08 | C09 | C11 | 0.4° | 0.0° |
| C08 | C14 | C13 | H4 | 179.8° | 179.8° |
| C08 | C14 | C15 | H5 | 89.4° | 98.3° |
| C08 | C14 | C15 | H6 | 30.7° | 21.7° |
| C08 | C14 | C15 | H7 | 150.6° | 141.7° |
| C09 | C11 | C12 | H18 | 180.0° | 179.9° |
| C09 | C11 | C12 | C16 | 179.6° | 179.9° |
| C11 | C09 | C10 | H1 | 90.2° | 108.5° |
| C11 | C09 | C10 | H2 | 29.8° | 11.5° |
| C11 | C09 | C10 | H3 | 149.8° | 131.5° |
| C11 | C12 | C13 | H4 | 179.8° | 179.7° |
| C11 | C12 | C16 | H19 | 90.0° | 90.0° |
| C11 | C12 | C16 | H20 | 30.0° | 30.0° |
| C11 | C12 | C16 | H21 | 150.0° | 150.0° |
| C16 | C12 | C13 | H4 | 0.2° | 0.3° |
| C16 | C12 | C11 | H18 | 0.4° | 0.0° |
| C12 | C16 | H19 | H20 | 120.0° | 120.0° |
| C12 | C16 | H19 | H21 | 120.0° | 120.0° |
| C12 | C16 | H20 | H21 | 120.0° | 120.1° |
| CL19 | RU18 | CL20 | O24 | 71.7° | 93.0° |
| CL19 | RU18 | O24 | C23 | 105.1° | 86.9° |
| CL19 | RU18 | O24 | C25 | 96.5° | 136.2° |
| CL19 | RU18 | C21 | H8 | 141.3° | 175.1° |
| CL19 | RU18 | C21 | H9 | 24.7° | 62.3° |
| CL19 | RU18 | C17 | H44 | 158.6° | 142.8° |
| CL20 | RU18 | O24 | C23 | 93.5° | 153.0° |
| CL20 | RU18 | O24 | C25 | 64.8° | 16.1° |
| CL20 | RU18 | C21 | H8 | 50.5° | 0.5° |
| CL20 | RU18 | C21 | H9 | 167.1° | 123.2° |
| CL20 | RU18 | C17 | H44 | 40.7° | 22.7° |
| RU18 | O24 | C23 | C25 | 158.1° | 135.6° |
| RU18 | O24 | C25 | C27 | 128.2° | 170.0° |
| RU18 | O24 | C25 | H22 | 11.0° | 50.0° |
| O24 | RU18 | C21 | H8 | 128.9° | 87.8° |
| O24 | RU18 | C21 | H9 | 114.5° | 149.6° |
| O24 | RU18 | C17 | H44 | 103.4° | 97.0° |
| C23 | O24 | C25 | C27 | 76.3° | 54.9° |
| O24 | C23 | C28 | H14 | 0.2° | 0.6° |
| C23 | O24 | C25 | H22 | 166.5° | 174.9° |
| O24 | C25 | C27 | H22 | 117.4° | 120.0° |
| O24 | C25 | C26 | H11 | 180.0° | 60.0° |
| O24 | C25 | C26 | H12 | 60.0° | 180.0° |
| O24 | C25 | C26 | H13 | 60.0° | 60.0° |
| O24 | C25 | C27 | H23 | 55.6° | 65.1° |
| O24 | C25 | C27 | H24 | 64.4° | 174.9° |
| O24 | C25 | C27 | H25 | 175.6° | 54.9° |
| C27 | C25 | C26 | H11 | 56.2° | 180.0° |
| C27 | C25 | C26 | H12 | 63.7° | 60.0° |
| C27 | C25 | C26 | H13 | 176.3° | 60.0° |
| C25 | C27 | H23 | H24 | 120.1° | 120.0° |
| C25 | C27 | H23 | H25 | 120.0° | 120.0° |
| C25 | C27 | H24 | H25 | 120.0° | 120.1° |
| C29 | C30 | C31 | H27 | 180.0° | 179.9° |
| C30 | C29 | C28 | H14 | 179.9° | 179.9° |
| C29 | C30 | C31 | H28 | 180.0° | 180.0° |
| C31 | C30 | C29 | H26 | 179.9° | 179.9° |
| N32 | C33 | C34 | C39 | 176.7° | 179.7° |
| N32 | C33 | C34 | C35 | 2.9° | 0.0° |
| N32 | C33 | C34 | C36 | 178.0° | 180.0° |
| N32 | C33 | C39 | C38 | 178.3° | 179.8° |
| N32 | C33 | C39 | C40 | 1.7° | 0.1° |
| C33 | N32 | C05 | H16 | 85.9° | 151.3° |
| C33 | N32 | C17 | H44 | 67.3° | 0.1° |
| C33 | C34 | C35 | C36 | 179.2° | 180.0° |
| C33 | C34 | C36 | C37 | 0.3° | 0.0° |
| C34 | C33 | C39 | C38 | 1.7° | 0.5° |
| C34 | C33 | C39 | C40 | 178.4° | 179.7° |
| C33 | C34 | C35 | H29 | 90.4° | 119.3° |
| C33 | C34 | C35 | H30 | 149.5° | 120.6° |
| C33 | C34 | C35 | H31 | 29.5° | 0.6° |
| C33 | C34 | C36 | H32 | 179.7° | 180.0° |
| C39 | C33 | C34 | C35 | 179.6° | 179.7° |
| C39 | C33 | C34 | C36 | 1.2° | 0.3° |
| C33 | C39 | C38 | C37 | 1.1° | 0.6° |
| C33 | C39 | C38 | C40 | 179.9° | 179.7° |
| C33 | C39 | C38 | H33 | 178.8° | 179.7° |
| C33 | C39 | C40 | H34 | 90.0° | 107.0° |
| C33 | C39 | C40 | H35 | 150.0° | 133.0° |
| C33 | C39 | C40 | H36 | 30.0° | 12.9° |
| C35 | C34 | C36 | C37 | 179.5° | 180.0° |
| C34 | C35 | H29 | H30 | 120.0° | 120.1° |
| C34 | C35 | H29 | H31 | 120.0° | 119.9° |
| C34 | C35 | H30 | H31 | 120.0° | 120.0° |
| C35 | C34 | C36 | H32 | 0.5° | 0.0° |
| C34 | C36 | C37 | H32 | 180.0° | 179.9° |
| C34 | C36 | C37 | C38 | 0.2° | 0.1° |
| C34 | C36 | C37 | C41 | 179.5° | 180.0° |
| C36 | C34 | C35 | H29 | 90.4° | 60.7° |
| C36 | C34 | C35 | H30 | 29.7° | 59.4° |
| C36 | C34 | C35 | H31 | 149.6° | 179.4° |
| C36 | C37 | C38 | C41 | 179.7° | 180.0° |
| C36 | C37 | C38 | C39 | 0.2° | 0.3° |
| C36 | C37 | C38 | H33 | 179.8° | 179.9° |
| C36 | C37 | C41 | H37 | 90.1° | 90.0° |
| C36 | C37 | C41 | H38 | 149.9° | 150.0° |
| C36 | C37 | C41 | H39 | 29.8° | 30.0° |
| C37 | C38 | C39 | H33 | 180.0° | 179.8° |
| C37 | C38 | C39 | C40 | 178.9° | 179.7° |
| C38 | C37 | C36 | H32 | 179.8° | 180.0° |
| C38 | C37 | C41 | H37 | 90.2° | 90.0° |
| C38 | C37 | C41 | H38 | 29.8° | 30.0° |
| C38 | C37 | C41 | H39 | 149.9° | 150.0° |
| C41 | C37 | C38 | C39 | 179.9° | 179.7° |
| C41 | C37 | C36 | H32 | 0.5° | 0.0° |
| C41 | C37 | C38 | H33 | 0.1° | 0.1° |
| C37 | C41 | H37 | H38 | 120.0° | 120.1° |
| C37 | C41 | H37 | H39 | 120.0° | 120.0° |
| C37 | C41 | H38 | H39 | 120.0° | 120.0° |
| C38 | C39 | C40 | H34 | 89.9° | 72.7° |
| C38 | C39 | C40 | H35 | 30.0° | 47.3° |
| C38 | C39 | C40 | H36 | 150.0° | 167.3° |
| C40 | C39 | C38 | H33 | 1.1° | 0.1° |
| C39 | C40 | H34 | H35 | 120.0° | 120.0° |
| C39 | C40 | H34 | H36 | 120.0° | 120.0° |
| C39 | C40 | H35 | H36 | 120.0° | 120.0° |
| N43 | C42 | C06 | H17 | 74.7° | 44.1° |
| N43 | C42 | H40 | H41 | 119.0° | 119.9° |
| H1 | C10 | H2 | H3 | 120.0° | 120.1° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H11 | C26 | H12 | H13 | 120.0° | 119.9° |
| H11 | C26 | C25 | H22 | 62.0° | 60.0° |
| H12 | C26 | C25 | H22 | 178.0° | 60.1° |
| H13 | C26 | C25 | H22 | 58.0° | 179.9° |
| H14 | C28 | C29 | H26 | 0.2° | 0.0° |
| H15 | C04 | C05 | H16 | 62.6° | 77.4° |
| H15 | C04 | N03 | H10 | 9.3° | 25.6° |
| H16 | C05 | C06 | H17 | 133.6° | 173.8° |
| H16 | C05 | C04 | H43 | 179.3° | 162.7° |
| H17 | C06 | C42 | H40 | 164.9° | 164.1° |
| H17 | C06 | C42 | H41 | 45.6° | 75.9° |
| H19 | C16 | H20 | H21 | 119.9° | 120.0° |
| H22 | C25 | C27 | H23 | 61.7° | 175.0° |
| H22 | C25 | C27 | H24 | 178.3° | 55.0° |
| H22 | C25 | C27 | H25 | 58.3° | 65.1° |
| H23 | C27 | H24 | H25 | 119.9° | 119.9° |
| H26 | C29 | C30 | H27 | 0.2° | 0.0° |
| H27 | C30 | C31 | H28 | 0.0° | 0.1° |
| H29 | C35 | H30 | H31 | 120.0° | 119.9° |
| H34 | C40 | H35 | H36 | 120.0° | 120.0° |
| H37 | C41 | H38 | H39 | 120.0° | 119.9° |
| H40 | C42 | N43 | H42 | 83.5° | 145.4° |
| H41 | C42 | N43 | H42 | 35.8° | 25.5° |
| H10 | N03 | C04 | H43 | 127.4° | 145.5° |
