A1E1S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C02 | C03 | sing | 1.53Å | 1.54Å | |
| C03 | C04 | sing | 1.53Å | 1.54Å | |
| C04 | C05 | sing | 1.53Å | 1.54Å | |
| C05 | C06 | sing | 1.53Å | 1.55Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C07 | C08 | sing | 1.53Å | 1.55Å | |
| C08 | C09 | sing | 1.51Å | 1.54Å | |
| C09 | C10 | doub | 1.31Å | 1.34Å | |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| N34 | C33 | sing | 1.38Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C33 | C32 | doub | 1.41Å | 1.42Å | Aromatic |
| C33 | N35 | sing | 1.33Å | 1.33Å | Aromatic |
| N31 | C32 | sing | 1.35Å | 1.36Å | Aromatic |
| N31 | C30 | doub | 1.30Å | 1.33Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C32 | C38 | sing | 1.40Å | 1.37Å | Aromatic |
| N35 | C36 | doub | 1.32Å | 1.33Å | Aromatic |
| C30 | N29 | sing | 1.36Å | 1.33Å | Aromatic |
| C38 | N29 | sing | 1.37Å | 1.37Å | Aromatic |
| C38 | N37 | doub | 1.33Å | 1.36Å | Aromatic |
| O40 | C39 | sing | 1.43Å | 1.40Å | |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C36 | N37 | sing | 1.32Å | 1.33Å | Aromatic |
| N29 | C28 | sing | 1.47Å | 1.48Å | |
| C18 | O19 | doub | 1.21Å | 1.19Å | |
| C18 | O20 | sing | 1.34Å | 1.42Å | |
| C41 | C39 | sing | 1.55Å | 1.29Å | |
| C41 | O42 | sing | 1.43Å | 1.40Å | |
| C41 | C26 | sing | 1.54Å | 1.55Å | |
| C39 | C28 | sing | 1.54Å | 1.64Å | |
| C28 | O27 | sing | 1.44Å | 1.32Å | |
| O20 | P21 | sing | 1.61Å | 1.65Å | |
| O24 | C25 | sing | 1.43Å | 1.40Å | |
| O24 | P21 | sing | 1.61Å | 1.65Å | |
| O27 | C26 | sing | 1.44Å | 1.53Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| P21 | O23 | doub | 1.48Å | 1.51Å | |
| P21 | O22 | sing | 1.61Å | 1.51Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C41 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C01 | H20 | sing | 1.09Å | 1.10Å | |
| C01 | H21 | sing | 1.09Å | 1.10Å | |
| C01 | H22 | sing | 1.09Å | 1.10Å | |
| C02 | H23 | sing | 1.09Å | 1.10Å | |
| C02 | H24 | sing | 1.09Å | 1.10Å | |
| C03 | H25 | sing | 1.09Å | 1.10Å | |
| C03 | H26 | sing | 1.09Å | 1.10Å | |
| C04 | H27 | sing | 1.09Å | 1.10Å | |
| C04 | H28 | sing | 1.09Å | 1.10Å | |
| C05 | H29 | sing | 1.09Å | 1.10Å | |
| C05 | H30 | sing | 1.09Å | 1.10Å | |
| C06 | H31 | sing | 1.09Å | 1.10Å | |
| C06 | H32 | sing | 1.09Å | 1.10Å | |
| C07 | H33 | sing | 1.09Å | 1.10Å | |
| C07 | H34 | sing | 1.09Å | 1.10Å | |
| C08 | H35 | sing | 1.09Å | 1.10Å | |
| C08 | H36 | sing | 1.09Å | 1.10Å | |
| C09 | H37 | sing | 1.08Å | 1.08Å | |
| C10 | H39 | sing | 1.08Å | 1.08Å | |
| C30 | H41 | sing | 1.08Å | 1.08Å | |
| C36 | H42 | sing | 1.08Å | 1.08Å | |
| C39 | H43 | sing | 1.09Å | 1.10Å | |
| N34 | H44 | sing | 0.97Å | 1.00Å | |
| N34 | H45 | sing | 0.97Å | 1.00Å | |
| O22 | H46 | sing | 0.97Å | 0.95Å | |
| O40 | H47 | sing | 0.97Å | 0.95Å | |
| O42 | H48 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 110.7° | 109.4° |
| C02 | C01 | H20 | 109.5° | 109.5° |
| C02 | C01 | H21 | 109.5° | 109.4° |
| C02 | C01 | H22 | 109.5° | 109.5° |
| C01 | C02 | H23 | 109.2° | 109.5° |
| C01 | C02 | H24 | 109.2° | 109.5° |
| C02 | C03 | C04 | 111.6° | 109.5° |
| C03 | C02 | H23 | 109.2° | 109.4° |
| C03 | C02 | H24 | 109.2° | 109.5° |
| C02 | C03 | H25 | 108.9° | 109.5° |
| C02 | C03 | H26 | 109.0° | 109.5° |
| C03 | C04 | C05 | 111.2° | 109.5° |
| C04 | C03 | H25 | 108.9° | 109.5° |
| C04 | C03 | H26 | 108.9° | 109.4° |
| C03 | C04 | H27 | 109.0° | 109.4° |
| C03 | C04 | H28 | 109.1° | 109.5° |
| C04 | C05 | C06 | 110.1° | 109.5° |
| C05 | C04 | H27 | 109.0° | 109.5° |
| C05 | C04 | H28 | 109.0° | 109.5° |
| C04 | C05 | H29 | 109.3° | 109.5° |
| C04 | C05 | H30 | 109.3° | 109.5° |
| C05 | C06 | C07 | 109.7° | 109.5° |
| C06 | C05 | H29 | 109.3° | 109.5° |
| C06 | C05 | H30 | 109.3° | 109.5° |
| C05 | C06 | H31 | 109.4° | 109.5° |
| C05 | C06 | H32 | 109.4° | 109.4° |
| C06 | C07 | C08 | 110.8° | 109.5° |
| C07 | C06 | H31 | 109.4° | 109.5° |
| C07 | C06 | H32 | 109.4° | 109.5° |
| C06 | C07 | H33 | 109.1° | 109.5° |
| C06 | C07 | H34 | 109.1° | 109.5° |
| C07 | C08 | C09 | 109.6° | 109.5° |
| C08 | C07 | H33 | 109.1° | 109.5° |
| C08 | C07 | H34 | 109.1° | 109.5° |
| C07 | C08 | H35 | 109.5° | 109.5° |
| C07 | C08 | H36 | 109.5° | 109.5° |
| C08 | C09 | C10 | 118.2° | 120.0° |
| C09 | C08 | H35 | 109.4° | 109.5° |
| C09 | C08 | H36 | 109.4° | 109.5° |
| C08 | C09 | H37 | 120.9° | 120.0° |
| C09 | C10 | C11 | 112.2° | 120.0° |
| C10 | C09 | H37 | 120.9° | 120.0° |
| C09 | C10 | H39 | 123.9° | 120.0° |
| C10 | C11 | C12 | 108.3° | 109.4° |
| C10 | C11 | H1 | 109.7° | 109.4° |
| C10 | C11 | H2 | 109.8° | 109.5° |
| C11 | C10 | H39 | 123.9° | 120.0° |
| C11 | C12 | C13 | 109.5° | 109.5° |
| C12 | C11 | H1 | 109.8° | 109.4° |
| C12 | C11 | H2 | 109.7° | 109.5° |
| C11 | C12 | H3 | 109.5° | 109.5° |
| C11 | C12 | H4 | 109.5° | 109.4° |
| C12 | C13 | C14 | 111.5° | 109.5° |
| C13 | C12 | H3 | 109.5° | 109.5° |
| C13 | C12 | H4 | 109.5° | 109.4° |
| C12 | C13 | H5 | 109.0° | 109.5° |
| C12 | C13 | H6 | 109.0° | 109.4° |
| N34 | C33 | C32 | 119.6° | 120.8° |
| N34 | C33 | N35 | 120.4° | 120.7° |
| C33 | N34 | H44 | 109.5° | 120.0° |
| C33 | N34 | H45 | 109.4° | 120.1° |
| C13 | C14 | C15 | 112.2° | 109.5° |
| C14 | C13 | H5 | 109.0° | 109.5° |
| C14 | C13 | H6 | 108.9° | 109.5° |
| C13 | C14 | H7 | 108.8° | 109.5° |
| C13 | C14 | H8 | 108.8° | 109.5° |
| C14 | C15 | C16 | 110.7° | 109.4° |
| C15 | C14 | H7 | 108.8° | 109.5° |
| C15 | C14 | H8 | 108.8° | 109.5° |
| C14 | C15 | H9 | 109.1° | 109.5° |
| C14 | C15 | H10 | 109.2° | 109.5° |
| C15 | C16 | C17 | 110.6° | 109.4° |
| C16 | C15 | H9 | 109.2° | 109.5° |
| C16 | C15 | H10 | 109.2° | 109.4° |
| C15 | C16 | H11 | 109.2° | 109.5° |
| C15 | C16 | H12 | 109.2° | 109.4° |
| C32 | C33 | N35 | 119.9° | 118.4° |
| C33 | C32 | N31 | 134.4° | 134.6° |
| C33 | C32 | C38 | 118.1° | 118.2° |
| C33 | N35 | C36 | 120.0° | 121.1° |
| C32 | N31 | C30 | 107.8° | 109.4° |
| N31 | C32 | C38 | 107.5° | 107.1° |
| N31 | C30 | N29 | 110.1° | 109.9° |
| N31 | C30 | H41 | 125.0° | 125.0° |
| C16 | C17 | C18 | 112.2° | 109.4° |
| C17 | C16 | H11 | 109.2° | 109.5° |
| C17 | C16 | H12 | 109.2° | 109.5° |
| C16 | C17 | H13 | 108.8° | 109.5° |
| C16 | C17 | H14 | 108.8° | 109.5° |
| C32 | C38 | N29 | 106.7° | 106.0° |
| C32 | C38 | N37 | 119.5° | 119.0° |
| N35 | C36 | N37 | 122.2° | 122.5° |
| N35 | C36 | H42 | 118.9° | 118.7° |
| C30 | N29 | C38 | 107.9° | 107.5° |
| C30 | N29 | C28 | 125.8° | 126.3° |
| N29 | C30 | H41 | 125.0° | 125.0° |
| N29 | C38 | N37 | 133.8° | 135.0° |
| C38 | N29 | C28 | 126.2° | 126.2° |
| C38 | N37 | C36 | 120.2° | 120.7° |
| O40 | C39 | C41 | 108.0° | 110.5° |
| O40 | C39 | C28 | 108.8° | 110.6° |
| O40 | C39 | H43 | 111.7° | 110.6° |
| C39 | O40 | H47 | 109.5° | 114.0° |
| C17 | C18 | O19 | 118.8° | 120.0° |
| C17 | C18 | O20 | 119.9° | 120.0° |
| C18 | C17 | H13 | 108.8° | 109.5° |
| C18 | C17 | H14 | 108.8° | 109.5° |
| N37 | C36 | H42 | 118.9° | 118.8° |
| N29 | C28 | C39 | 114.8° | 110.4° |
| N29 | C28 | O27 | 109.3° | 110.4° |
| N29 | C28 | H19 | 108.5° | 110.3° |
| O19 | C18 | O20 | 121.3° | 120.0° |
| C18 | O20 | P21 | 118.6° | 117.0° |
| C39 | C41 | O42 | 111.6° | 110.5° |
| C39 | C41 | C26 | 102.5° | 104.1° |
| C41 | C39 | C28 | 106.1° | 104.0° |
| C39 | C41 | H15 | 113.1° | 110.5° |
| C41 | C39 | H43 | 113.7° | 110.5° |
| O42 | C41 | C26 | 109.1° | 110.5° |
| O42 | C41 | H15 | 111.1° | 110.4° |
| C41 | O42 | H48 | 109.5° | 114.0° |
| C41 | C26 | O27 | 101.3° | 104.8° |
| C41 | C26 | C25 | 107.7° | 110.4° |
| C26 | C41 | H15 | 109.0° | 110.7° |
| C41 | C26 | H18 | 112.3° | 110.3° |
| C39 | C28 | O27 | 106.7° | 104.8° |
| C39 | C28 | H19 | 106.6° | 110.4° |
| C28 | C39 | H43 | 108.4° | 110.5° |
| C28 | O27 | C26 | 103.8° | 105.3° |
| O27 | C28 | H19 | 110.8° | 110.4° |
| O20 | P21 | O24 | 105.8° | 109.5° |
| O20 | P21 | O23 | 111.3° | 109.5° |
| O20 | P21 | O22 | 110.5° | 109.4° |
| C25 | O24 | P21 | 116.7° | 123.0° |
| O24 | C25 | C26 | 104.0° | 109.5° |
| O24 | C25 | H16 | 110.8° | 109.5° |
| O24 | C25 | H17 | 110.8° | 109.5° |
| O24 | P21 | O23 | 108.9° | 109.5° |
| O24 | P21 | O22 | 111.5° | 109.5° |
| O27 | C26 | C25 | 109.5° | 110.4° |
| O27 | C26 | H18 | 112.6° | 110.5° |
| C26 | C25 | H16 | 110.8° | 109.5° |
| C26 | C25 | H17 | 110.8° | 109.5° |
| C25 | C26 | H18 | 112.6° | 110.3° |
| O23 | P21 | O22 | 108.8° | 109.5° |
| P21 | O22 | H46 | 109.5° | 114.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H7 | C14 | H8 | 109.4° | 109.4° |
| H9 | C15 | H10 | 109.4° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.5° |
| H20 | C01 | H21 | 109.5° | 109.5° |
| H20 | C01 | H22 | 109.5° | 109.5° |
| H21 | C01 | H22 | 109.5° | 109.4° |
| H23 | C02 | H24 | 109.5° | 109.5° |
| H25 | C03 | H26 | 109.5° | 109.4° |
| H27 | C04 | H28 | 109.5° | 109.5° |
| H29 | C05 | H30 | 109.5° | 109.5° |
| H31 | C06 | H32 | 109.5° | 109.4° |
| H33 | C07 | H34 | 109.4° | 109.5° |
| H35 | C08 | H36 | 109.5° | 109.5° |
| H44 | N34 | H45 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H23 | 120.2° | 120.0° |
| C01 | C02 | C03 | H24 | 120.2° | 120.0° |
| C01 | C02 | C03 | C04 | 123.2° | 180.0° |
| C02 | C01 | H20 | H21 | 120.0° | 120.0° |
| C02 | C01 | H20 | H22 | 120.0° | 120.0° |
| C02 | C01 | H21 | H22 | 120.0° | 120.0° |
| C01 | C02 | H23 | H24 | 119.5° | 120.1° |
| C01 | C02 | C03 | H25 | 2.9° | 60.0° |
| C01 | C02 | C03 | H26 | 116.5° | 60.0° |
| C02 | C03 | C04 | H25 | 120.3° | 120.0° |
| C02 | C03 | C04 | H26 | 120.4° | 120.0° |
| C02 | C03 | C04 | C05 | 134.9° | 180.0° |
| C03 | C02 | C01 | H20 | 180.0° | 60.0° |
| C03 | C02 | C01 | H21 | 60.0° | 180.0° |
| C03 | C02 | C01 | H22 | 60.0° | 60.0° |
| C03 | C02 | H23 | H24 | 119.4° | 120.0° |
| C02 | C03 | H25 | H26 | 119.0° | 120.0° |
| C02 | C03 | C04 | H27 | 14.6° | 60.0° |
| C02 | C03 | C04 | H28 | 104.8° | 60.0° |
| C03 | C04 | C05 | H27 | 120.3° | 120.0° |
| C03 | C04 | C05 | H28 | 120.3° | 120.0° |
| C03 | C04 | C05 | C06 | 64.6° | 180.0° |
| C04 | C03 | C02 | H23 | 116.6° | 60.0° |
| C04 | C03 | C02 | H24 | 3.0° | 60.0° |
| C04 | C03 | H25 | H26 | 119.0° | 119.9° |
| C03 | C04 | H27 | H28 | 119.2° | 120.0° |
| C03 | C04 | C05 | H29 | 55.5° | 60.0° |
| C03 | C04 | C05 | H30 | 175.3° | 60.0° |
| C04 | C05 | C06 | H29 | 120.1° | 120.0° |
| C04 | C05 | C06 | H30 | 120.1° | 120.0° |
| C04 | C05 | C06 | C07 | 104.2° | 180.0° |
| C05 | C04 | C03 | H25 | 104.8° | 60.0° |
| C05 | C04 | C03 | H26 | 14.6° | 60.0° |
| C05 | C04 | H27 | H28 | 119.2° | 120.0° |
| C04 | C05 | H29 | H30 | 119.7° | 120.0° |
| C04 | C05 | C06 | H31 | 15.8° | 60.0° |
| C04 | C05 | C06 | H32 | 135.7° | 60.0° |
| C05 | C06 | C07 | H31 | 120.0° | 120.0° |
| C05 | C06 | C07 | H32 | 120.1° | 120.0° |
| C05 | C06 | C07 | C08 | 79.3° | 180.0° |
| C06 | C05 | C04 | H27 | 175.2° | 60.0° |
| C06 | C05 | C04 | H28 | 55.7° | 60.0° |
| C06 | C05 | H29 | H30 | 119.7° | 120.0° |
| C05 | C06 | H31 | H32 | 119.9° | 119.9° |
| C05 | C06 | C07 | H33 | 41.0° | 60.0° |
| C05 | C06 | C07 | H34 | 160.5° | 60.0° |
| C06 | C07 | C08 | H33 | 120.2° | 120.0° |
| C06 | C07 | C08 | H34 | 120.2° | 120.0° |
| C06 | C07 | C08 | C09 | 160.6° | 180.0° |
| C07 | C06 | C05 | H29 | 135.7° | 60.0° |
| C07 | C06 | C05 | H30 | 15.9° | 60.0° |
| C07 | C06 | H31 | H32 | 119.9° | 120.0° |
| C06 | C07 | H33 | H34 | 119.4° | 120.0° |
| C06 | C07 | C08 | H35 | 79.4° | 60.0° |
| C06 | C07 | C08 | H36 | 40.6° | 60.0° |
| C07 | C08 | C09 | H35 | 120.0° | 120.0° |
| C07 | C08 | C09 | H36 | 120.0° | 120.0° |
| C07 | C08 | C09 | C10 | 102.5° | 126.3° |
| C08 | C07 | C06 | H31 | 160.7° | 60.0° |
| C08 | C07 | C06 | H32 | 40.8° | 60.0° |
| C08 | C07 | H33 | H34 | 119.4° | 120.0° |
| C07 | C08 | H35 | H36 | 120.0° | 120.0° |
| C07 | C08 | C09 | H37 | 77.5° | 53.7° |
| C08 | C09 | C10 | H37 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.6° | 7.5° |
| C09 | C08 | C07 | H33 | 40.4° | 60.0° |
| C09 | C08 | C07 | H34 | 79.2° | 60.0° |
| C09 | C08 | H35 | H36 | 119.9° | 120.0° |
| C08 | C09 | C10 | H39 | 179.4° | 172.4° |
| C09 | C10 | C11 | H39 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 152.0° | 127.6° |
| C09 | C10 | C11 | H1 | 88.2° | 7.7° |
| C09 | C10 | C11 | H2 | 32.2° | 112.3° |
| C10 | C09 | C08 | H35 | 17.6° | 6.3° |
| C10 | C09 | C08 | H36 | 137.5° | 113.6° |
| C10 | C11 | C12 | H1 | 119.8° | 119.9° |
| C10 | C11 | C12 | H2 | 119.8° | 120.0° |
| C10 | C11 | C12 | C13 | 83.2° | 180.0° |
| C10 | C11 | H1 | H2 | 120.6° | 120.0° |
| C10 | C11 | C12 | H3 | 36.8° | 60.0° |
| C10 | C11 | C12 | H4 | 156.8° | 60.1° |
| C11 | C10 | C09 | H37 | 179.4° | 172.5° |
| C11 | C12 | C13 | H3 | 120.0° | 120.1° |
| C11 | C12 | C13 | H4 | 120.0° | 119.9° |
| C11 | C12 | C13 | C14 | 85.1° | 180.0° |
| C12 | C11 | H1 | H2 | 120.5° | 120.0° |
| C11 | C12 | H3 | H4 | 120.0° | 120.0° |
| C11 | C12 | C13 | H5 | 35.2° | 59.9° |
| C11 | C12 | C13 | H6 | 154.6° | 60.0° |
| C12 | C11 | C10 | H39 | 28.0° | 52.5° |
| C12 | C13 | C14 | H5 | 120.3° | 120.0° |
| C12 | C13 | C14 | H6 | 120.3° | 120.0° |
| C12 | C13 | C14 | C15 | 60.5° | 180.0° |
| C13 | C12 | C11 | H1 | 157.0° | 60.1° |
| C13 | C12 | C11 | H2 | 36.6° | 60.0° |
| C13 | C12 | H3 | H4 | 120.0° | 119.9° |
| C12 | C13 | H5 | H6 | 119.1° | 120.0° |
| C12 | C13 | C14 | H7 | 59.9° | 60.0° |
| C12 | C13 | C14 | H8 | 179.1° | 60.0° |
| N34 | C33 | C32 | N35 | 179.8° | 180.0° |
| N34 | C33 | C32 | N31 | 0.0° | 0.4° |
| N34 | C33 | C32 | C38 | 179.9° | 180.0° |
| N34 | C33 | N35 | C36 | 179.7° | 179.9° |
| C33 | N34 | H44 | H45 | 120.0° | 180.0° |
| C13 | C14 | C15 | H7 | 120.4° | 120.0° |
| C13 | C14 | C15 | H8 | 120.4° | 120.0° |
| C13 | C14 | C15 | C16 | 174.7° | 180.0° |
| C14 | C13 | C12 | H3 | 154.9° | 60.0° |
| C14 | C13 | C12 | H4 | 34.9° | 60.0° |
| C14 | C13 | H5 | H6 | 119.1° | 120.0° |
| C13 | C14 | H7 | H8 | 118.7° | 120.0° |
| C13 | C14 | C15 | H9 | 54.5° | 60.0° |
| C13 | C14 | C15 | H10 | 65.1° | 60.1° |
| C14 | C15 | C16 | H9 | 120.2° | 120.0° |
| C14 | C15 | C16 | H10 | 120.2° | 120.0° |
| C14 | C15 | C16 | C17 | 116.3° | 180.0° |
| C15 | C14 | C13 | H5 | 179.2° | 60.0° |
| C15 | C14 | C13 | H6 | 59.8° | 60.0° |
| C15 | C14 | H7 | H8 | 118.8° | 120.0° |
| C14 | C15 | H9 | H10 | 119.4° | 120.1° |
| C14 | C15 | C16 | H11 | 123.5° | 60.0° |
| C14 | C15 | C16 | H12 | 3.8° | 60.0° |
| C15 | C16 | C17 | H11 | 120.2° | 120.0° |
| C15 | C16 | C17 | H12 | 120.2° | 119.9° |
| C15 | C16 | C17 | C18 | 120.1° | 180.0° |
| C16 | C15 | C14 | H7 | 64.9° | 60.0° |
| C16 | C15 | C14 | H8 | 54.3° | 60.0° |
| C16 | C15 | H9 | H10 | 119.4° | 120.0° |
| C15 | C16 | H11 | H12 | 119.5° | 119.9° |
| C15 | C16 | C17 | H13 | 0.3° | 60.0° |
| C15 | C16 | C17 | H14 | 119.5° | 60.0° |
| C33 | C32 | N31 | C38 | 179.9° | 179.7° |
| C33 | C32 | N31 | C30 | 179.8° | 179.9° |
| C32 | C33 | N35 | C36 | 0.1° | 0.0° |
| C33 | C32 | C38 | N29 | 179.8° | 180.0° |
| C33 | C32 | C38 | N37 | 0.0° | 0.0° |
| C32 | C33 | N34 | H44 | 179.8° | 0.0° |
| C32 | C33 | N34 | H45 | 59.8° | 180.0° |
| N35 | C33 | C32 | N31 | 179.8° | 179.7° |
| N35 | C33 | C32 | C38 | 0.0° | 0.0° |
| C33 | N35 | C36 | N37 | 0.3° | 0.1° |
| C33 | N35 | C36 | H42 | 179.8° | 180.0° |
| N35 | C33 | N34 | H44 | 0.0° | 180.0° |
| N35 | C33 | N34 | H45 | 120.0° | 0.0° |
| C32 | N31 | C30 | N29 | 0.4° | 0.5° |
| N31 | C32 | C38 | N29 | 0.3° | 0.3° |
| N31 | C32 | C38 | N37 | 179.9° | 179.7° |
| C32 | N31 | C30 | H41 | 179.6° | 179.9° |
| C30 | N31 | C32 | C38 | 0.1° | 0.4° |
| N31 | C30 | N29 | H41 | 180.0° | 179.7° |
| N31 | C30 | N29 | C38 | 0.5° | 0.3° |
| N31 | C30 | N29 | C28 | 179.7° | 180.0° |
| C16 | C17 | C18 | H13 | 120.4° | 120.0° |
| C16 | C17 | C18 | H14 | 120.4° | 120.0° |
| C16 | C17 | C18 | O19 | 88.1° | 0.0° |
| C16 | C17 | C18 | O20 | 92.9° | 180.0° |
| C17 | C16 | C15 | H9 | 3.8° | 60.0° |
| C17 | C16 | C15 | H10 | 123.4° | 60.0° |
| C17 | C16 | H11 | H12 | 119.5° | 120.1° |
| C16 | C17 | H13 | H14 | 118.8° | 120.0° |
| C32 | C38 | N29 | C30 | 0.5° | 0.0° |
| C32 | C38 | N29 | N37 | 179.9° | 180.0° |
| C32 | C38 | N37 | C36 | 0.1° | 0.0° |
| C32 | C38 | N29 | C28 | 179.6° | 179.7° |
| N35 | C36 | N37 | C38 | 0.3° | 0.1° |
| N35 | C36 | N37 | H42 | 180.0° | 179.9° |
| C30 | N29 | C38 | C28 | 179.2° | 179.7° |
| C30 | N29 | C38 | N37 | 179.7° | 180.0° |
| C30 | N29 | C28 | C39 | 91.8° | 91.8° |
| C30 | N29 | C28 | O27 | 28.1° | 23.6° |
| C30 | N29 | C28 | H19 | 149.1° | 145.8° |
| N29 | C38 | N37 | C36 | 180.0° | 180.0° |
| C38 | N29 | C28 | C39 | 89.2° | 87.9° |
| C38 | N29 | C28 | O27 | 150.9° | 156.7° |
| C38 | N29 | C28 | H19 | 29.9° | 34.5° |
| C38 | N29 | C30 | H41 | 179.5° | 180.0° |
| N37 | C38 | N29 | C28 | 0.5° | 0.3° |
| C38 | N37 | C36 | H42 | 179.8° | 180.0° |
| O40 | C39 | C28 | N29 | 3.9° | 24.2° |
| O40 | C39 | C41 | C28 | 116.5° | 118.7° |
| O40 | C39 | C41 | H43 | 124.5° | 122.8° |
| O40 | C39 | C41 | O42 | 94.5° | 122.7° |
| O40 | C39 | C41 | C26 | 148.9° | 118.7° |
| O40 | C39 | C28 | H43 | 121.6° | 122.8° |
| O40 | C39 | C28 | O27 | 125.2° | 94.6° |
| O40 | C39 | C41 | H15 | 31.7° | 0.2° |
| O40 | C39 | C28 | H19 | 116.3° | 146.5° |
| C17 | C18 | O19 | O20 | 179.0° | 179.9° |
| C17 | C18 | O20 | P21 | 175.7° | 180.0° |
| C18 | C17 | C16 | H11 | 119.7° | 60.0° |
| C18 | C17 | C16 | H12 | 0.1° | 60.1° |
| C18 | C17 | H13 | H14 | 118.7° | 120.0° |
| N29 | C28 | C39 | C41 | 112.1° | 142.9° |
| N29 | C28 | C39 | O27 | 121.3° | 118.8° |
| N29 | C28 | C39 | H19 | 120.2° | 122.3° |
| N29 | C28 | O27 | H19 | 119.5° | 122.2° |
| N29 | C28 | O27 | C26 | 144.1° | 159.5° |
| C28 | N29 | C30 | H41 | 0.3° | 0.3° |
| N29 | C28 | C39 | H43 | 125.5° | 98.6° |
| O19 | C18 | O20 | P21 | 3.2° | 0.1° |
| O19 | C18 | C17 | H13 | 151.5° | 120.0° |
| O19 | C18 | C17 | H14 | 32.3° | 120.0° |
| C18 | O20 | P21 | O24 | 44.5° | 175.0° |
| C18 | O20 | P21 | O23 | 162.6° | 54.9° |
| C18 | O20 | P21 | O22 | 76.3° | 65.1° |
| O20 | C18 | C17 | H13 | 27.5° | 60.0° |
| O20 | C18 | C17 | H14 | 146.7° | 60.1° |
| C39 | C41 | O42 | C26 | 112.5° | 114.7° |
| C39 | C41 | O42 | H15 | 127.3° | 122.5° |
| C39 | C41 | C26 | H15 | 120.1° | 118.7° |
| C41 | C39 | C28 | H43 | 122.4° | 118.6° |
| C41 | C39 | C28 | O27 | 9.2° | 24.0° |
| C39 | C41 | C26 | O27 | 44.5° | 24.0° |
| C39 | C41 | C26 | C25 | 159.4° | 142.8° |
| C39 | C41 | C26 | H18 | 75.9° | 95.0° |
| C41 | C39 | C28 | H19 | 127.7° | 94.8° |
| C41 | C39 | O40 | H47 | 180.0° | 61.4° |
| C39 | C41 | O42 | H48 | 180.0° | 61.4° |
| O42 | C41 | C26 | H15 | 121.5° | 122.6° |
| O42 | C41 | C39 | C28 | 149.0° | 118.6° |
| O42 | C41 | C26 | O27 | 162.9° | 142.6° |
| O42 | C41 | C26 | C25 | 82.2° | 98.5° |
| O42 | C41 | C26 | H18 | 42.5° | 23.7° |
| O42 | C41 | C39 | H43 | 30.0° | 0.1° |
| C26 | C41 | C39 | C28 | 32.4° | 0.0° |
| C41 | C26 | O27 | C28 | 38.1° | 40.6° |
| C41 | C26 | C25 | O24 | 125.2° | 175.0° |
| C41 | C26 | O27 | C25 | 113.6° | 118.8° |
| C41 | C26 | O27 | H18 | 120.2° | 118.9° |
| C41 | C26 | C25 | H18 | 124.5° | 122.2° |
| C41 | C26 | C25 | H16 | 6.1° | 55.0° |
| C41 | C26 | C25 | H17 | 115.7° | 65.0° |
| C26 | C41 | C39 | H43 | 86.6° | 118.6° |
| C26 | C41 | O42 | H48 | 67.5° | 176.1° |
| C39 | C28 | O27 | H19 | 115.7° | 118.9° |
| C39 | C28 | O27 | C26 | 19.4° | 40.6° |
| C28 | C39 | C41 | H15 | 84.8° | 118.9° |
| C28 | C39 | O40 | H47 | 65.3° | 176.0° |
| C28 | O27 | C26 | C25 | 151.7° | 159.4° |
| C28 | O27 | C26 | H18 | 82.1° | 78.3° |
| O27 | C28 | C39 | H43 | 113.2° | 142.6° |
| O20 | P21 | O24 | C25 | 161.4° | 175.0° |
| O20 | P21 | O24 | O23 | 119.7° | 120.0° |
| O20 | P21 | O24 | O22 | 120.2° | 120.0° |
| O20 | P21 | O23 | O22 | 122.0° | 120.0° |
| O20 | P21 | O22 | H46 | 122.5° | 60.0° |
| O24 | C25 | C26 | O27 | 15.9° | 69.6° |
| O24 | C25 | C26 | H16 | 119.1° | 120.0° |
| O24 | C25 | C26 | H17 | 119.1° | 120.0° |
| C25 | O24 | P21 | O23 | 41.6° | 55.0° |
| C25 | O24 | P21 | O22 | 78.4° | 65.0° |
| O24 | C25 | H16 | H17 | 122.5° | 120.0° |
| O24 | C25 | C26 | H18 | 110.3° | 52.8° |
| P21 | O24 | C25 | C26 | 122.0° | 180.0° |
| O24 | P21 | O23 | O22 | 121.7° | 120.0° |
| P21 | O24 | C25 | H16 | 118.8° | 60.0° |
| P21 | O24 | C25 | H17 | 2.9° | 60.0° |
| O24 | P21 | O22 | H46 | 120.1° | 60.0° |
| O27 | C26 | C25 | H18 | 126.2° | 122.4° |
| O27 | C26 | C41 | H15 | 75.6° | 94.7° |
| O27 | C26 | C25 | H16 | 103.3° | 170.4° |
| O27 | C26 | C25 | H17 | 135.0° | 50.3° |
| C26 | O27 | C28 | H19 | 96.3° | 78.3° |
| C25 | C26 | C41 | H15 | 39.3° | 24.1° |
| C26 | C25 | H16 | H17 | 122.5° | 120.0° |
| O23 | P21 | O22 | H46 | 0.0° | 180.0° |
| H1 | C11 | C12 | H3 | 83.0° | 60.0° |
| H1 | C11 | C12 | H4 | 37.0° | 180.0° |
| H1 | C11 | C10 | H39 | 91.8° | 172.4° |
| H2 | C11 | C12 | H3 | 156.6° | 180.0° |
| H2 | C11 | C12 | H4 | 83.4° | 60.0° |
| H2 | C11 | C10 | H39 | 147.8° | 67.6° |
| H3 | C12 | C13 | H5 | 84.8° | 180.0° |
| H3 | C12 | C13 | H6 | 34.6° | 60.1° |
| H4 | C12 | C13 | H5 | 155.2° | 60.0° |
| H4 | C12 | C13 | H6 | 85.4° | 180.0° |
| H5 | C13 | C14 | H7 | 60.4° | 180.0° |
| H5 | C13 | C14 | H8 | 58.8° | 60.0° |
| H6 | C13 | C14 | H7 | 179.8° | 60.0° |
| H6 | C13 | C14 | H8 | 60.6° | 180.0° |
| H7 | C14 | C15 | H9 | 174.9° | 180.0° |
| H7 | C14 | C15 | H10 | 55.3° | 59.9° |
| H8 | C14 | C15 | H9 | 65.9° | 60.0° |
| H8 | C14 | C15 | H10 | 174.5° | 179.9° |
| H9 | C15 | C16 | H11 | 116.4° | 179.9° |
| H9 | C15 | C16 | H12 | 124.0° | 59.9° |
| H10 | C15 | C16 | H11 | 3.3° | 60.0° |
| H10 | C15 | C16 | H12 | 116.4° | 180.0° |
| H11 | C16 | C17 | H13 | 119.9° | 180.0° |
| H11 | C16 | C17 | H14 | 0.7° | 59.9° |
| H12 | C16 | C17 | H13 | 120.4° | 59.9° |
| H12 | C16 | C17 | H14 | 120.3° | 180.0° |
| H15 | C41 | C26 | H18 | 164.0° | 146.3° |
| H15 | C41 | C39 | H43 | 156.2° | 122.6° |
| H15 | C41 | O42 | H48 | 52.7° | 61.1° |
| H16 | C25 | C26 | H18 | 130.6° | 67.2° |
| H17 | C25 | C26 | H18 | 8.8° | 172.8° |
| H19 | C28 | C39 | H43 | 5.3° | 23.7° |
| H20 | C01 | H21 | H22 | 120.0° | 120.0° |
| H20 | C01 | C02 | H23 | 59.8° | 180.0° |
| H20 | C01 | C02 | H24 | 59.8° | 60.0° |
| H21 | C01 | C02 | H23 | 60.2° | 60.0° |
| H21 | C01 | C02 | H24 | 179.8° | 60.0° |
| H22 | C01 | C02 | H23 | 179.8° | 60.0° |
| H22 | C01 | C02 | H24 | 60.2° | NaN° |
| H23 | C02 | C03 | H25 | 123.1° | 180.0° |
| H23 | C02 | C03 | H26 | 3.7° | 60.0° |
| H24 | C02 | C03 | H25 | 117.3° | 60.0° |
| H24 | C02 | C03 | H26 | 123.3° | 180.0° |
| H25 | C03 | C04 | H27 | 134.9° | 180.0° |
| H25 | C03 | C04 | H28 | 15.5° | 60.0° |
| H26 | C03 | C04 | H27 | 105.7° | 60.1° |
| H26 | C03 | C04 | H28 | 134.8° | 180.0° |
| H27 | C04 | C05 | H29 | 64.7° | 180.0° |
| H27 | C04 | C05 | H30 | 55.1° | 60.0° |
| H28 | C04 | C05 | H29 | 175.8° | 60.0° |
| H28 | C04 | C05 | H30 | 64.4° | 180.0° |
| H29 | C05 | C06 | H31 | 104.2° | NaN° |
| H29 | C05 | C06 | H32 | 15.7° | 60.1° |
| H30 | C05 | C06 | H31 | 136.0° | 60.0° |
| H30 | C05 | C06 | H32 | 104.1° | 180.0° |
| H31 | C06 | C07 | H33 | 79.1° | 180.0° |
| H31 | C06 | C07 | H34 | 40.5° | 60.0° |
| H32 | C06 | C07 | H33 | 161.0° | 60.0° |
| H32 | C06 | C07 | H34 | 79.4° | 180.0° |
| H33 | C07 | C08 | H35 | 160.4° | 180.0° |
| H33 | C07 | C08 | H36 | 79.6° | 60.0° |
| H34 | C07 | C08 | H35 | 40.8° | 60.0° |
| H34 | C07 | C08 | H36 | 160.8° | 180.0° |
| H35 | C08 | C09 | H37 | 162.4° | 173.7° |
| H36 | C08 | C09 | H37 | 42.5° | 66.3° |
| H37 | C09 | C10 | H39 | 0.6° | 7.6° |
| H43 | C39 | O40 | H47 | 54.3° | 61.3° |
