YRE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C09 | sing | 1.55Å | 1.59Å | |
| C08 | C07 | sing | 1.55Å | 1.36Å | |
| C09 | C10 | sing | 1.54Å | 1.59Å | |
| C07 | N06 | sing | 1.46Å | 1.45Å | |
| C07 | C11 | sing | 1.54Å | 1.66Å | |
| C10 | C11 | sing | 1.54Å | 1.36Å | |
| N06 | C05 | sing | 1.35Å | 1.45Å | |
| C05 | O12 | doub | 1.21Å | 1.18Å | |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| C25 | C04 | sing | 1.53Å | 1.52Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| C04 | N03 | sing | 1.48Å | 1.45Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| O21 | C22 | sing | 1.43Å | 1.39Å | |
| O21 | C20 | sing | 1.36Å | 1.40Å | |
| N03 | C02 | sing | 1.37Å | 1.44Å | |
| O01 | C02 | doub | 1.21Å | 1.18Å | |
| C20 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C13 | sing | 1.51Å | 1.52Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C36 | sing | 1.53Å | 1.52Å | |
| C13 | N14 | sing | 1.48Å | 1.44Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C18 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.53Å | |
| C43 | C42 | sing | 1.53Å | 1.52Å | |
| C43 | N38 | sing | 1.47Å | 1.38Å | |
| C37 | N38 | sing | 1.47Å | 1.26Å | |
| N14 | C15 | sing | 1.36Å | 1.45Å | |
| O35 | C15 | doub | 1.21Å | 1.18Å | |
| C42 | O41 | sing | 1.43Å | 1.38Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| N38 | C39 | sing | 1.47Å | 1.37Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | N29 | sing | 1.46Å | 1.46Å | |
| C39 | C40 | sing | 1.53Å | 1.52Å | |
| O41 | C40 | sing | 1.43Å | 1.38Å | |
| C33 | N29 | sing | 1.47Å | 1.27Å | |
| C33 | C32 | sing | 1.54Å | 1.69Å | |
| N29 | C30 | sing | 1.34Å | 1.58Å | |
| C32 | C31 | sing | 1.55Å | 1.26Å | |
| C30 | C31 | sing | 1.51Å | 1.57Å | |
| C30 | O34 | doub | 1.21Å | 1.18Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | H26 | sing | 1.08Å | 1.08Å | |
| C31 | H27 | sing | 1.09Å | 1.10Å | |
| C31 | H28 | sing | 1.09Å | 1.10Å | |
| C32 | H29 | sing | 1.09Å | 1.10Å | |
| C32 | H30 | sing | 1.09Å | 1.10Å | |
| C33 | H31 | sing | 1.09Å | 1.10Å | |
| C33 | H32 | sing | 1.09Å | 1.10Å | |
| C36 | H33 | sing | 1.09Å | 1.10Å | |
| C36 | H34 | sing | 1.09Å | 1.10Å | |
| C37 | H35 | sing | 1.09Å | 1.10Å | |
| C37 | H36 | sing | 1.09Å | 1.10Å | |
| C39 | H37 | sing | 1.09Å | 1.10Å | |
| C39 | H38 | sing | 1.09Å | 1.10Å | |
| C40 | H39 | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C42 | H41 | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H44 | sing | 1.09Å | 1.10Å | |
| N03 | H45 | sing | 0.97Å | 1.00Å | |
| N06 | H46 | sing | 0.97Å | 1.00Å | |
| N14 | H47 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C08 | C07 | 105.7° | 102.8° |
| C08 | C09 | C10 | 106.2° | 104.2° |
| C09 | C08 | H11 | 110.4° | 110.8° |
| C09 | C08 | H12 | 110.4° | 110.7° |
| C08 | C09 | H13 | 110.2° | 110.5° |
| C08 | C09 | H14 | 110.3° | 110.5° |
| C08 | C07 | N06 | 109.8° | 110.5° |
| C08 | C07 | C11 | 106.6° | 104.2° |
| C08 | C07 | H10 | 111.5° | 110.6° |
| C07 | C08 | H11 | 110.4° | 110.8° |
| C07 | C08 | H12 | 110.4° | 110.7° |
| C09 | C10 | C11 | 105.8° | 106.6° |
| C09 | C10 | H1 | 110.4° | 110.0° |
| C09 | C10 | H2 | 110.4° | 110.1° |
| C10 | C09 | H13 | 110.3° | 110.5° |
| C10 | C09 | H14 | 110.3° | 110.4° |
| N06 | C07 | C11 | 111.3° | 110.5° |
| C07 | N06 | C05 | 118.5° | 120.0° |
| N06 | C07 | H10 | 110.1° | 110.4° |
| C07 | N06 | H46 | 120.7° | 120.0° |
| C07 | C11 | C10 | 106.7° | 106.6° |
| C07 | C11 | H3 | 110.1° | 110.0° |
| C07 | C11 | H4 | 110.1° | 110.0° |
| C11 | C07 | H10 | 107.5° | 110.5° |
| C11 | C10 | H1 | 110.4° | 110.0° |
| C11 | C10 | H2 | 110.4° | 110.1° |
| C10 | C11 | H3 | 110.1° | 110.1° |
| C10 | C11 | H4 | 110.2° | 110.0° |
| N06 | C05 | O12 | 119.6° | 120.0° |
| N06 | C05 | C04 | 121.3° | 120.0° |
| C05 | N06 | H46 | 120.7° | 120.0° |
| O12 | C05 | C04 | 119.2° | 120.0° |
| C05 | C04 | C25 | 108.4° | 109.7° |
| C05 | C04 | N03 | 107.7° | 109.7° |
| C05 | C04 | H9 | 110.0° | 109.7° |
| C04 | C25 | C24 | 112.6° | 109.5° |
| C25 | C04 | N03 | 109.8° | 108.5° |
| C25 | C04 | H9 | 109.9° | 109.6° |
| C04 | C25 | H22 | 108.7° | 109.5° |
| C04 | C25 | H23 | 108.7° | 109.4° |
| C25 | C24 | C23 | 112.5° | 109.5° |
| C25 | C24 | H20 | 108.7° | 109.5° |
| C25 | C24 | H21 | 108.7° | 109.5° |
| C24 | C25 | H22 | 108.7° | 109.5° |
| C24 | C25 | H23 | 108.7° | 109.5° |
| C04 | N03 | C02 | 119.5° | 114.4° |
| N03 | C04 | H9 | 111.0° | 109.6° |
| C04 | N03 | H45 | 120.2° | 122.8° |
| C24 | C23 | C22 | 111.3° | 109.5° |
| C24 | C23 | H18 | 109.0° | 109.5° |
| C24 | C23 | H19 | 109.0° | 109.4° |
| C23 | C24 | H20 | 108.7° | 109.5° |
| C23 | C24 | H21 | 108.7° | 109.5° |
| C23 | C22 | O21 | 108.3° | 109.5° |
| C23 | C22 | H16 | 109.7° | 109.5° |
| C23 | C22 | H17 | 109.8° | 109.4° |
| C22 | C23 | H18 | 109.0° | 109.5° |
| C22 | C23 | H19 | 109.0° | 109.5° |
| C22 | O21 | C20 | 114.3° | 116.9° |
| O21 | C22 | H16 | 109.8° | 109.5° |
| O21 | C22 | H17 | 109.8° | 109.5° |
| O21 | C20 | C26 | 119.7° | 120.1° |
| O21 | C20 | C19 | 120.3° | 120.0° |
| N03 | C02 | O01 | 119.8° | 120.7° |
| N03 | C02 | C13 | 119.8° | 118.5° |
| C02 | N03 | H45 | 120.2° | 122.8° |
| O01 | C02 | C13 | 120.4° | 120.7° |
| C26 | C20 | C19 | 120.0° | 119.9° |
| C20 | C26 | C27 | 120.2° | 119.9° |
| C20 | C26 | H24 | 119.9° | 120.0° |
| C20 | C19 | C18 | 119.9° | 119.9° |
| C20 | C19 | H15 | 120.0° | 120.0° |
| C26 | C27 | C28 | 119.9° | 120.1° |
| C27 | C26 | H24 | 119.9° | 120.0° |
| C26 | C27 | H25 | 120.1° | 120.0° |
| C02 | C13 | C36 | 108.4° | 109.6° |
| C02 | C13 | N14 | 110.9° | 108.7° |
| C02 | C13 | H5 | 110.0° | 109.7° |
| C19 | C18 | C28 | 120.1° | 120.0° |
| C19 | C18 | C17 | 121.2° | 120.0° |
| C18 | C19 | H15 | 120.1° | 120.0° |
| C27 | C28 | C18 | 120.0° | 120.1° |
| C28 | C27 | H25 | 120.0° | 119.9° |
| C27 | C28 | H26 | 120.0° | 120.0° |
| C36 | C13 | N14 | 106.4° | 109.6° |
| C13 | C36 | C37 | 111.6° | 109.5° |
| C36 | C13 | H5 | 110.0° | 109.6° |
| C13 | C36 | H33 | 108.9° | 109.4° |
| C13 | C36 | H34 | 108.9° | 109.4° |
| C13 | N14 | C15 | 121.7° | 116.1° |
| N14 | C13 | H5 | 111.1° | 109.6° |
| C13 | N14 | H47 | 119.2° | 122.0° |
| C36 | C37 | N38 | 112.3° | 109.5° |
| C37 | C36 | H33 | 108.9° | 109.5° |
| C37 | C36 | H34 | 108.9° | 109.5° |
| C36 | C37 | H35 | 108.8° | 109.5° |
| C36 | C37 | H36 | 108.8° | 109.4° |
| C28 | C18 | C17 | 118.7° | 120.0° |
| C18 | C28 | H26 | 120.0° | 119.9° |
| C18 | C17 | C16 | 119.8° | 109.5° |
| C18 | C17 | H7 | 106.8° | 109.5° |
| C18 | C17 | H8 | 106.8° | 109.5° |
| C42 | C43 | N38 | 110.2° | 109.3° |
| C43 | C42 | O41 | 113.4° | 109.3° |
| C43 | C42 | H41 | 108.5° | 109.5° |
| C43 | C42 | H42 | 108.5° | 109.5° |
| C42 | C43 | H43 | 109.3° | 109.5° |
| C42 | C43 | H44 | 109.3° | 109.5° |
| C43 | N38 | C37 | 112.0° | 111.0° |
| C43 | N38 | C39 | 111.5° | 110.7° |
| N38 | C43 | H43 | 109.3° | 109.5° |
| N38 | C43 | H44 | 109.3° | 109.5° |
| C37 | N38 | C39 | 111.2° | 111.0° |
| N38 | C37 | H35 | 108.8° | 109.5° |
| N38 | C37 | H36 | 108.8° | 109.5° |
| N14 | C15 | O35 | 120.5° | 120.6° |
| N14 | C15 | C16 | 118.3° | 118.9° |
| C15 | N14 | H47 | 119.1° | 122.0° |
| O35 | C15 | C16 | 121.2° | 120.5° |
| C42 | O41 | C40 | 115.4° | 113.8° |
| O41 | C42 | H41 | 108.5° | 109.5° |
| O41 | C42 | H42 | 108.5° | 109.5° |
| C15 | C16 | C17 | 112.8° | 109.5° |
| C15 | C16 | N29 | 109.3° | 109.5° |
| C15 | C16 | H6 | 105.5° | 109.5° |
| N38 | C39 | C40 | 111.0° | 109.3° |
| N38 | C39 | H37 | 109.1° | 109.5° |
| N38 | C39 | H38 | 109.1° | 109.5° |
| C17 | C16 | N29 | 116.7° | 109.5° |
| C17 | C16 | H6 | 105.4° | 109.4° |
| C16 | C17 | H7 | 106.8° | 109.5° |
| C16 | C17 | H8 | 106.8° | 109.4° |
| C16 | N29 | C33 | 130.8° | 124.4° |
| C16 | N29 | C30 | 124.0° | 124.3° |
| N29 | C16 | H6 | 106.3° | 109.5° |
| C39 | C40 | O41 | 113.0° | 109.3° |
| C40 | C39 | H37 | 109.1° | 109.5° |
| C40 | C39 | H38 | 109.1° | 109.5° |
| C39 | C40 | H39 | 108.6° | 109.4° |
| C39 | C40 | H40 | 108.6° | 109.6° |
| O41 | C40 | H39 | 108.6° | 109.5° |
| O41 | C40 | H40 | 108.6° | 109.6° |
| N29 | C33 | C32 | 106.9° | 105.5° |
| C33 | N29 | C30 | 105.2° | 111.3° |
| N29 | C33 | H31 | 110.1° | 110.2° |
| N29 | C33 | H32 | 110.1° | 110.3° |
| C33 | C32 | C31 | 105.4° | 101.8° |
| C33 | C32 | H29 | 110.5° | 110.9° |
| C33 | C32 | H30 | 110.5° | 111.0° |
| C32 | C33 | H31 | 110.1° | 110.6° |
| C32 | C33 | H32 | 110.1° | 109.9° |
| N29 | C30 | C31 | 105.8° | 110.1° |
| N29 | C30 | O34 | 126.6° | 124.9° |
| C32 | C31 | C30 | 103.8° | 104.2° |
| C32 | C31 | H27 | 110.9° | 110.5° |
| C32 | C31 | H28 | 110.9° | 110.6° |
| C31 | C32 | H29 | 110.5° | 111.0° |
| C31 | C32 | H30 | 110.5° | 111.0° |
| C31 | C30 | O34 | 127.6° | 125.0° |
| C30 | C31 | H27 | 110.9° | 110.5° |
| C30 | C31 | H28 | 110.9° | 110.5° |
| H1 | C10 | H2 | 109.5° | 110.0° |
| H3 | C11 | H4 | 109.5° | 110.1° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H11 | C08 | H12 | 109.5° | 110.8° |
| H13 | C09 | H14 | 109.5° | 110.6° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.5° |
| H20 | C24 | H21 | 109.5° | 109.5° |
| H22 | C25 | H23 | 109.4° | 109.4° |
| H27 | C31 | H28 | 109.5° | 110.4° |
| H29 | C32 | H30 | 109.5° | 110.9° |
| H31 | C33 | H32 | 109.5° | 110.2° |
| H33 | C36 | H34 | 109.5° | 109.5° |
| H35 | C37 | H36 | 109.4° | 109.5° |
| H37 | C39 | H38 | 109.5° | 109.5° |
| H39 | C40 | H40 | 109.5° | 109.5° |
| H41 | C42 | H42 | 109.4° | 109.5° |
| H43 | C43 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | C07 | H11 | 119.4° | 118.4° |
| C09 | C08 | C07 | H12 | 119.4° | 118.3° |
| C08 | C09 | C10 | H13 | 119.5° | 118.7° |
| C08 | C09 | C10 | H14 | 119.5° | 118.6° |
| C09 | C08 | C07 | N06 | 96.3° | 156.6° |
| C09 | C08 | C07 | C11 | 24.3° | 38.0° |
| C08 | C09 | C10 | C11 | 9.3° | 23.6° |
| C08 | C09 | C10 | H1 | 110.2° | 142.9° |
| C08 | C09 | C10 | H2 | 128.7° | 95.7° |
| C09 | C08 | C07 | H10 | 141.3° | 80.8° |
| C09 | C08 | H11 | H12 | 121.7° | 123.3° |
| C08 | C09 | H13 | H14 | 121.5° | 122.6° |
| C07 | C08 | C09 | C10 | 11.5° | 38.0° |
| C08 | C07 | N06 | C11 | 117.8° | 114.7° |
| C08 | C07 | N06 | H10 | 123.2° | 122.7° |
| C08 | C07 | C11 | H10 | 119.7° | 118.8° |
| C08 | C07 | C11 | C10 | 32.2° | 23.6° |
| C08 | C07 | N06 | C05 | 141.1° | 90.2° |
| C08 | C07 | C11 | H3 | 87.3° | 95.7° |
| C08 | C07 | C11 | H4 | 151.8° | 142.9° |
| C07 | C08 | H11 | H12 | 121.7° | 123.3° |
| C07 | C08 | C09 | H13 | 108.0° | 80.7° |
| C07 | C08 | C09 | H14 | 131.0° | 156.6° |
| C08 | C07 | N06 | H46 | 38.9° | 89.7° |
| C09 | C10 | C11 | C07 | 22.9° | 0.0° |
| C09 | C10 | C11 | H1 | 119.4° | 119.3° |
| C09 | C10 | C11 | H2 | 119.4° | 119.4° |
| C09 | C10 | H1 | H2 | 121.7° | 121.4° |
| C09 | C10 | C11 | H3 | 96.7° | 119.3° |
| C09 | C10 | C11 | H4 | 142.5° | 119.3° |
| C10 | C09 | C08 | H11 | 107.9° | 80.4° |
| C10 | C09 | C08 | H12 | 130.9° | 156.3° |
| C10 | C09 | H13 | H14 | 121.5° | 122.6° |
| N06 | C07 | C11 | H10 | 120.6° | 122.5° |
| N06 | C07 | C11 | C10 | 87.5° | 142.3° |
| C07 | N06 | C05 | H46 | 180.0° | 180.0° |
| C07 | N06 | C05 | O12 | 0.5° | 0.0° |
| C07 | N06 | C05 | C04 | 179.6° | 180.0° |
| N06 | C07 | C11 | H3 | 153.0° | 23.0° |
| N06 | C07 | C11 | H4 | 32.1° | 98.4° |
| N06 | C07 | C08 | H11 | 144.2° | 38.3° |
| N06 | C07 | C08 | H12 | 23.1° | 85.1° |
| C07 | C11 | C10 | H3 | 119.6° | 119.2° |
| C07 | C11 | C10 | H4 | 119.6° | 119.3° |
| C11 | C07 | N06 | C05 | 101.1° | 155.0° |
| C07 | C11 | C10 | H1 | 96.5° | 119.3° |
| C07 | C11 | C10 | H2 | 142.3° | 119.3° |
| C07 | C11 | H3 | H4 | 121.2° | 121.4° |
| C11 | C07 | C08 | H11 | 95.1° | 80.4° |
| C11 | C07 | C08 | H12 | 143.7° | 156.2° |
| C11 | C07 | N06 | H46 | 78.9° | 25.0° |
| C11 | C10 | H1 | H2 | 121.7° | 121.4° |
| C10 | C11 | H3 | H4 | 121.3° | 121.4° |
| C10 | C11 | C07 | H10 | 151.9° | 95.2° |
| C11 | C10 | C09 | H13 | 128.7° | 95.1° |
| C11 | C10 | C09 | H14 | 110.2° | 142.3° |
| N06 | C05 | O12 | C04 | 179.8° | 180.0° |
| N06 | C05 | C04 | C25 | 126.5° | 118.1° |
| N06 | C05 | C04 | N03 | 114.8° | 122.8° |
| N06 | C05 | C04 | H9 | 6.3° | 2.4° |
| C05 | N06 | C07 | H10 | 17.9° | 32.4° |
| O12 | C05 | C04 | C25 | 53.7° | 61.8° |
| O12 | C05 | C04 | N03 | 65.0° | 57.2° |
| O12 | C05 | C04 | H9 | 173.9° | 177.7° |
| O12 | C05 | N06 | H46 | 179.5° | 180.0° |
| C05 | C04 | C25 | N03 | 117.4° | 119.8° |
| C05 | C04 | C25 | H9 | 120.2° | 120.5° |
| C05 | C04 | C25 | C24 | 172.2° | 3.3° |
| C05 | C04 | N03 | H9 | 120.4° | 120.5° |
| C05 | C04 | N03 | C02 | 110.8° | 9.4° |
| C05 | C04 | C25 | H22 | 51.7° | 116.7° |
| C05 | C04 | C25 | H23 | 67.4° | 123.4° |
| C05 | C04 | N03 | H45 | 69.2° | 170.6° |
| C04 | C05 | N06 | H46 | 0.4° | 0.0° |
| C04 | C25 | C24 | H22 | 120.5° | 120.0° |
| C04 | C25 | C24 | H23 | 120.5° | 120.0° |
| C25 | C04 | N03 | H9 | 121.8° | 119.7° |
| C04 | C25 | C24 | C23 | 67.6° | 112.2° |
| C25 | C04 | N03 | C02 | 131.4° | 129.2° |
| C04 | C25 | C24 | H20 | 52.8° | 127.8° |
| C04 | C25 | C24 | H21 | 171.9° | 7.8° |
| C04 | C25 | H22 | H23 | 118.6° | 119.9° |
| C25 | C04 | N03 | H45 | 48.6° | 50.8° |
| C24 | C25 | C04 | N03 | 54.8° | 116.5° |
| C25 | C24 | C23 | H20 | 120.4° | 120.0° |
| C25 | C24 | C23 | H21 | 120.4° | 120.0° |
| C25 | C24 | C23 | C22 | 164.0° | 136.3° |
| C24 | C25 | C04 | H9 | 67.6° | 123.9° |
| C25 | C24 | C23 | H18 | 75.7° | 16.3° |
| C25 | C24 | C23 | H19 | 43.7° | 103.7° |
| C25 | C24 | H20 | H21 | 118.6° | 120.0° |
| C24 | C25 | H22 | H23 | 118.6° | 120.1° |
| C04 | N03 | C02 | H45 | 180.0° | 179.9° |
| C04 | N03 | C02 | O01 | 0.1° | 0.6° |
| C04 | N03 | C02 | C13 | 179.3° | 179.4° |
| N03 | C04 | C25 | H22 | 65.7° | 123.5° |
| N03 | C04 | C25 | H23 | 175.3° | 3.6° |
| C24 | C23 | C22 | H18 | 120.3° | 120.0° |
| C24 | C23 | C22 | H19 | 120.3° | 119.9° |
| C24 | C23 | C22 | O21 | 176.9° | 173.0° |
| C24 | C23 | C22 | H16 | 63.3° | 66.9° |
| C24 | C23 | C22 | H17 | 57.0° | 53.0° |
| C24 | C23 | H18 | H19 | 119.2° | 120.0° |
| C23 | C24 | H20 | H21 | 118.6° | 120.0° |
| C23 | C24 | C25 | H22 | 171.9° | 127.8° |
| C23 | C24 | C25 | H23 | 52.8° | 7.8° |
| C23 | C22 | O21 | H16 | 119.8° | 120.0° |
| C23 | C22 | O21 | H17 | 119.8° | 119.9° |
| C23 | C22 | O21 | C20 | 125.4° | 132.9° |
| C23 | C22 | H16 | H17 | 120.6° | 119.9° |
| C22 | C23 | H18 | H19 | 119.2° | 120.0° |
| C22 | C23 | C24 | H20 | 43.6° | 103.7° |
| C22 | C23 | C24 | H21 | 75.5° | 16.3° |
| C22 | O21 | C20 | C26 | 155.4° | 115.7° |
| C22 | O21 | C20 | C19 | 24.9° | 64.2° |
| O21 | C22 | H16 | H17 | 120.6° | 120.0° |
| O21 | C22 | C23 | H18 | 56.6° | 67.0° |
| O21 | C22 | C23 | H19 | 62.8° | 53.1° |
| O21 | C20 | C26 | C19 | 179.7° | 179.9° |
| O21 | C20 | C26 | C27 | 179.8° | 179.9° |
| O21 | C20 | C19 | C18 | 179.9° | 179.9° |
| O21 | C20 | C19 | H15 | 0.1° | 0.2° |
| C20 | O21 | C22 | H16 | 5.7° | 12.9° |
| C20 | O21 | C22 | H17 | 114.7° | 107.2° |
| O21 | C20 | C26 | H24 | 0.2° | 0.1° |
| N03 | C02 | O01 | C13 | 179.4° | 180.0° |
| N03 | C02 | C13 | C36 | 99.4° | 29.5° |
| N03 | C02 | C13 | N14 | 144.1° | 149.2° |
| N03 | C02 | C13 | H5 | 20.8° | 90.9° |
| C02 | N03 | C04 | H9 | 9.7° | 111.1° |
| O01 | C02 | C13 | C36 | 80.0° | 150.5° |
| O01 | C02 | C13 | N14 | 36.4° | 30.8° |
| O01 | C02 | C13 | H5 | 159.8° | 89.1° |
| O01 | C02 | N03 | H45 | 179.9° | 179.4° |
| C20 | C26 | C27 | H24 | 180.0° | 179.9° |
| C26 | C20 | C19 | C18 | 0.4° | 0.0° |
| C20 | C26 | C27 | C28 | 0.1° | 0.1° |
| C26 | C20 | C19 | H15 | 179.7° | 179.9° |
| C20 | C26 | C27 | H25 | 179.9° | 180.0° |
| C19 | C20 | C26 | C27 | 0.0° | 0.0° |
| C20 | C19 | C18 | H15 | 180.0° | 179.9° |
| C20 | C19 | C18 | C28 | 0.5° | 0.0° |
| C20 | C19 | C18 | C17 | 179.9° | 180.0° |
| C19 | C20 | C26 | H24 | 180.0° | 179.9° |
| C26 | C27 | C28 | H25 | 180.0° | 180.0° |
| C26 | C27 | C28 | C18 | 0.0° | 0.1° |
| C26 | C27 | C28 | H26 | 180.0° | 180.0° |
| C02 | C13 | C36 | N14 | 119.3° | 119.2° |
| C02 | C13 | C36 | H5 | 120.2° | 120.5° |
| C02 | C13 | N14 | H5 | 122.7° | 119.9° |
| C02 | C13 | C36 | C37 | 114.8° | 179.1° |
| C02 | C13 | N14 | C15 | 83.3° | 74.7° |
| C02 | C13 | C36 | H33 | 124.9° | 59.1° |
| C02 | C13 | C36 | H34 | 5.5° | 60.9° |
| C13 | C02 | N03 | H45 | 0.6° | 0.6° |
| C02 | C13 | N14 | H47 | 96.7° | 105.3° |
| C19 | C18 | C28 | C27 | 0.3° | 0.0° |
| C19 | C18 | C28 | C17 | 179.6° | 180.0° |
| C19 | C18 | C17 | C16 | 52.4° | 69.8° |
| C19 | C18 | C17 | H7 | 173.9° | 50.2° |
| C19 | C18 | C17 | H8 | 69.1° | 170.2° |
| C19 | C18 | C28 | H26 | 179.7° | 179.9° |
| C27 | C28 | C18 | H26 | 180.0° | 179.9° |
| C27 | C28 | C18 | C17 | 179.9° | 180.0° |
| C28 | C27 | C26 | H24 | 179.9° | 180.0° |
| C36 | C13 | N14 | H5 | 119.7° | 120.3° |
| C13 | C36 | C37 | H33 | 120.3° | 120.0° |
| C13 | C36 | C37 | H34 | 120.3° | 120.0° |
| C13 | C36 | C37 | N38 | 155.2° | 180.0° |
| C36 | C13 | N14 | C15 | 159.0° | 45.1° |
| C13 | C36 | H33 | H34 | 119.0° | 119.9° |
| C13 | C36 | C37 | H35 | 84.3° | 60.0° |
| C13 | C36 | C37 | H36 | 34.8° | 60.0° |
| C36 | C13 | N14 | H47 | 20.9° | 134.9° |
| N14 | C13 | C36 | C37 | 125.9° | 59.9° |
| C13 | N14 | C15 | H47 | 180.0° | 180.0° |
| C13 | N14 | C15 | O35 | 0.0° | 0.7° |
| C13 | N14 | C15 | C16 | 179.3° | 179.2° |
| N14 | C13 | C36 | H33 | 5.6° | 60.1° |
| N14 | C13 | C36 | H34 | 113.8° | 179.9° |
| C36 | C37 | N38 | C43 | 59.9° | 170.0° |
| C36 | C37 | N38 | H35 | 120.4° | 120.0° |
| C36 | C37 | N38 | H36 | 120.4° | 120.0° |
| C36 | C37 | N38 | C39 | 65.6° | 66.4° |
| C37 | C36 | C13 | H5 | 5.4° | 60.4° |
| C37 | C36 | H33 | H34 | 119.0° | 120.0° |
| C36 | C37 | H35 | H36 | 118.7° | 120.0° |
| C28 | C18 | C17 | C16 | 128.0° | 110.2° |
| C28 | C18 | C17 | H7 | 6.6° | 129.8° |
| C28 | C18 | C17 | H8 | 110.5° | 9.8° |
| C28 | C18 | C19 | H15 | 179.5° | 180.0° |
| C18 | C28 | C27 | H25 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 72.8° | 86.2° |
| C18 | C17 | C16 | H7 | 121.4° | 120.0° |
| C18 | C17 | C16 | H8 | 121.5° | 120.0° |
| C18 | C17 | C16 | N29 | 55.0° | 33.8° |
| C18 | C17 | C16 | H6 | 172.6° | 153.8° |
| C18 | C17 | H7 | H8 | 115.3° | 120.0° |
| C17 | C18 | C19 | H15 | 0.1° | 0.0° |
| C17 | C18 | C28 | H26 | 0.1° | 0.1° |
| C42 | C43 | N38 | H43 | 120.1° | 120.0° |
| C42 | C43 | N38 | H44 | 120.1° | 119.9° |
| C42 | C43 | N38 | C37 | 174.3° | 177.6° |
| C43 | C42 | O41 | H41 | 120.6° | 119.9° |
| C43 | C42 | O41 | H42 | 120.6° | 120.0° |
| C42 | C43 | N38 | C39 | 60.4° | 58.6° |
| C43 | C42 | O41 | C40 | 42.7° | 58.7° |
| C43 | C42 | H41 | H42 | 118.2° | 120.1° |
| C42 | C43 | H43 | H44 | 119.7° | 120.1° |
| C43 | N38 | C37 | C39 | 125.5° | 123.7° |
| N38 | C43 | C42 | O41 | 9.5° | 56.8° |
| C43 | N38 | C39 | C40 | 58.1° | 58.5° |
| C43 | N38 | C37 | H35 | 60.6° | 70.0° |
| C43 | N38 | C37 | H36 | 179.7° | 50.0° |
| C43 | N38 | C39 | H37 | 178.4° | 61.4° |
| C43 | N38 | C39 | H38 | 62.1° | 178.6° |
| N38 | C43 | C42 | H41 | 130.1° | 176.8° |
| N38 | C43 | C42 | H42 | 111.1° | 63.1° |
| N38 | C43 | H43 | H44 | 119.7° | 120.1° |
| C37 | N38 | C39 | C40 | 176.2° | 177.7° |
| N38 | C37 | C36 | H33 | 35.0° | 60.0° |
| N38 | C37 | C36 | H34 | 84.5° | 60.0° |
| N38 | C37 | H35 | H36 | 118.7° | 120.0° |
| C37 | N38 | C39 | H37 | 55.9° | 62.4° |
| C37 | N38 | C39 | H38 | 63.6° | 57.6° |
| C37 | N38 | C43 | H43 | 54.2° | 57.7° |
| C37 | N38 | C43 | H44 | 65.6° | 62.4° |
| N14 | C15 | O35 | C16 | 179.2° | 180.0° |
| N14 | C15 | C16 | C17 | 71.2° | 159.3° |
| N14 | C15 | C16 | N29 | 157.2° | 80.7° |
| C15 | N14 | C13 | H5 | 39.4° | 165.4° |
| N14 | C15 | C16 | H6 | 43.3° | 39.4° |
| O35 | C15 | C16 | C17 | 109.6° | 20.7° |
| O35 | C15 | C16 | N29 | 22.0° | 99.3° |
| O35 | C15 | C16 | H6 | 135.9° | 140.7° |
| O35 | C15 | N14 | H47 | 179.9° | 179.3° |
| C42 | O41 | C40 | C39 | 45.1° | 58.6° |
| C42 | O41 | C40 | H39 | 165.6° | 61.2° |
| C42 | O41 | C40 | H40 | 75.4° | 178.7° |
| O41 | C42 | H41 | H42 | 118.2° | 120.1° |
| O41 | C42 | C43 | H43 | 129.6° | 176.8° |
| O41 | C42 | C43 | H44 | 110.6° | 63.1° |
| C15 | C16 | C17 | N29 | 127.8° | 120.0° |
| C15 | C16 | C17 | H6 | 114.6° | 120.0° |
| C15 | C16 | N29 | H6 | 113.4° | 120.0° |
| C15 | C16 | N29 | C33 | 89.3° | 6.0° |
| C15 | C16 | N29 | C30 | 89.9° | 174.4° |
| C15 | C16 | C17 | H7 | 165.8° | 33.8° |
| C15 | C16 | C17 | H8 | 48.7° | 153.8° |
| C16 | C15 | N14 | H47 | 0.7° | 0.8° |
| N38 | C39 | C40 | H37 | 120.2° | 119.9° |
| N38 | C39 | C40 | H38 | 120.2° | 120.0° |
| N38 | C39 | C40 | O41 | 4.8° | 56.8° |
| C39 | N38 | C37 | H35 | 174.0° | 53.6° |
| C39 | N38 | C37 | H36 | 54.9° | 173.7° |
| N38 | C39 | H37 | H38 | 119.3° | 120.1° |
| N38 | C39 | C40 | H39 | 115.7° | 63.1° |
| N38 | C39 | C40 | H40 | 125.3° | 176.8° |
| C39 | N38 | C43 | H43 | 179.5° | 178.5° |
| C39 | N38 | C43 | H44 | 59.7° | 61.4° |
| C17 | C16 | N29 | H6 | 117.2° | 120.0° |
| C17 | C16 | N29 | C33 | 40.1° | 114.1° |
| C17 | C16 | N29 | C30 | 140.7° | 65.5° |
| C16 | C17 | H7 | H8 | 115.3° | 120.0° |
| C16 | N29 | C33 | C30 | 179.3° | 179.6° |
| C16 | N29 | C33 | C32 | 161.3° | 163.0° |
| C16 | N29 | C30 | C31 | 179.5° | 179.6° |
| C16 | N29 | C30 | O34 | 0.3° | 0.7° |
| N29 | C16 | C17 | H7 | 66.5° | 153.8° |
| N29 | C16 | C17 | H8 | 176.5° | 86.2° |
| C16 | N29 | C33 | H31 | 41.7° | 43.6° |
| C16 | N29 | C33 | H32 | 79.1° | 78.3° |
| C39 | C40 | O41 | H39 | 120.5° | 119.9° |
| C39 | C40 | O41 | H40 | 120.5° | 120.0° |
| C40 | C39 | H37 | H38 | 119.3° | 120.1° |
| C39 | C40 | H39 | H40 | 118.4° | 120.1° |
| O41 | C40 | C39 | H37 | 125.0° | 63.1° |
| O41 | C40 | C39 | H38 | 115.4° | 176.8° |
| O41 | C40 | H39 | H40 | 118.4° | 120.2° |
| C40 | O41 | C42 | H41 | 77.9° | 178.6° |
| C40 | O41 | C42 | H42 | 163.3° | 61.3° |
| N29 | C33 | C32 | H31 | 119.6° | 119.2° |
| N29 | C33 | C32 | H32 | 119.6° | 118.9° |
| N29 | C33 | C32 | C31 | 36.9° | 25.2° |
| C33 | N29 | C30 | C31 | 0.2° | 0.0° |
| C33 | N29 | C30 | O34 | 179.7° | 179.7° |
| C33 | N29 | C16 | H6 | 157.3° | 126.0° |
| N29 | C33 | C32 | H29 | 82.5° | 92.9° |
| N29 | C33 | C32 | H30 | 156.2° | 143.4° |
| N29 | C33 | H31 | H32 | 121.2° | 122.0° |
| C32 | C33 | N29 | C30 | 18.0° | 16.6° |
| C33 | C32 | C31 | H29 | 119.4° | 118.1° |
| C33 | C32 | C31 | H30 | 119.3° | 118.2° |
| C33 | C32 | C31 | C30 | 33.6° | 24.8° |
| C33 | C32 | C31 | H27 | 152.7° | 143.5° |
| C33 | C32 | C31 | H28 | 85.5° | 94.0° |
| C33 | C32 | H29 | H30 | 121.9° | 123.8° |
| C32 | C33 | H31 | H32 | 121.2° | 121.7° |
| N29 | C30 | C31 | C32 | 24.6° | 16.5° |
| N29 | C30 | C31 | O34 | 179.9° | 179.7° |
| C30 | N29 | C16 | H6 | 23.5° | 54.4° |
| N29 | C30 | C31 | H27 | 143.7° | 135.2° |
| N29 | C30 | C31 | H28 | 94.5° | 102.3° |
| C30 | N29 | C33 | H31 | 137.6° | 136.0° |
| C30 | N29 | C33 | H32 | 101.6° | 102.0° |
| C32 | C31 | C30 | H27 | 119.1° | 118.7° |
| C32 | C31 | C30 | H28 | 119.1° | 118.9° |
| C32 | C31 | C30 | O34 | 155.3° | 163.8° |
| C32 | C31 | H27 | H28 | 122.6° | 122.7° |
| C31 | C32 | H29 | H30 | 121.9° | 123.8° |
| C31 | C32 | C33 | H31 | 156.5° | 144.4° |
| C31 | C32 | C33 | H32 | 82.7° | 93.7° |
| C30 | C31 | H27 | H28 | 122.6° | 122.5° |
| C30 | C31 | C32 | H29 | 85.8° | 93.3° |
| C30 | C31 | C32 | H30 | 152.9° | 143.0° |
| O34 | C30 | C31 | H27 | 36.2° | 45.2° |
| O34 | C30 | C31 | H28 | 85.6° | 77.3° |
| H1 | C10 | C11 | H3 | 143.9° | 121.5° |
| H1 | C10 | C11 | H4 | 23.0° | 0.0° |
| H1 | C10 | C09 | H13 | 9.3° | 24.2° |
| H1 | C10 | C09 | H14 | 130.3° | 98.5° |
| H2 | C10 | C11 | H3 | 22.7° | 0.1° |
| H2 | C10 | C11 | H4 | 98.1° | 121.4° |
| H2 | C10 | C09 | H13 | 111.9° | 145.6° |
| H2 | C10 | C09 | H14 | 9.2° | 22.9° |
| H3 | C11 | C07 | H10 | 32.3° | 145.5° |
| H4 | C11 | C07 | H10 | 88.5° | 24.1° |
| H5 | C13 | C36 | H33 | 114.9° | 179.5° |
| H5 | C13 | C36 | H34 | 125.7° | 59.6° |
| H5 | C13 | N14 | H47 | 140.6° | 14.6° |
| H6 | C16 | C17 | H7 | 51.2° | 86.2° |
| H6 | C16 | C17 | H8 | 65.9° | 33.8° |
| H9 | C04 | C25 | H22 | 171.9° | 3.8° |
| H9 | C04 | C25 | H23 | 52.9° | 116.1° |
| H9 | C04 | N03 | H45 | 170.4° | 68.9° |
| H10 | C07 | C08 | H11 | 21.9° | 160.9° |
| H10 | C07 | C08 | H12 | 99.3° | 37.5° |
| H10 | C07 | N06 | H46 | 162.1° | 147.6° |
| H11 | C08 | C09 | H13 | 132.6° | 160.9° |
| H11 | C08 | C09 | H14 | 11.5° | 38.2° |
| H12 | C08 | C09 | H13 | 11.4° | 37.6° |
| H12 | C08 | C09 | H14 | 109.6° | 85.1° |
| H16 | C22 | C23 | H18 | 176.4° | 53.1° |
| H16 | C22 | C23 | H19 | 57.0° | 173.1° |
| H17 | C22 | C23 | H18 | 63.2° | 173.1° |
| H17 | C22 | C23 | H19 | 177.3° | 66.9° |
| H18 | C23 | C24 | H20 | 163.9° | 136.3° |
| H18 | C23 | C24 | H21 | 44.7° | 103.7° |
| H19 | C23 | C24 | H20 | 76.7° | 16.3° |
| H19 | C23 | C24 | H21 | 164.2° | 136.3° |
| H20 | C24 | C25 | H22 | 67.7° | 7.8° |
| H20 | C24 | C25 | H23 | 173.3° | 112.2° |
| H21 | C24 | C25 | H22 | 51.5° | 112.2° |
| H21 | C24 | C25 | H23 | 67.6° | 127.8° |
| H24 | C26 | C27 | H25 | 0.1° | 0.1° |
| H25 | C27 | C28 | H26 | 0.0° | 0.1° |
| H27 | C31 | C32 | H29 | 33.3° | 25.4° |
| H27 | C31 | C32 | H30 | 88.0° | 98.4° |
| H28 | C31 | C32 | H29 | 155.1° | 147.9° |
| H28 | C31 | C32 | H30 | 33.8° | 24.2° |
| H29 | C32 | C33 | H31 | 37.1° | 26.3° |
| H29 | C32 | C33 | H32 | 158.0° | 148.2° |
| H30 | C32 | C33 | H31 | 84.2° | 97.5° |
| H30 | C32 | C33 | H32 | 36.7° | 24.5° |
| H33 | C36 | C37 | H35 | 155.4° | 180.0° |
| H33 | C36 | C37 | H36 | 85.5° | 60.0° |
| H34 | C36 | C37 | H35 | 36.0° | 60.0° |
| H34 | C36 | C37 | H36 | 155.1° | 180.0° |
| H37 | C39 | C40 | H39 | 4.5° | 177.0° |
| H37 | C39 | C40 | H40 | 114.4° | 56.9° |
| H38 | C39 | C40 | H39 | 124.1° | 56.9° |
| H38 | C39 | C40 | H40 | 5.1° | 63.1° |
| H41 | C42 | C43 | H43 | 109.8° | 63.3° |
| H41 | C42 | C43 | H44 | 10.0° | 56.9° |
| H42 | C42 | C43 | H43 | 9.0° | 56.8° |
| H42 | C42 | C43 | H44 | 128.8° | 177.0° |
