A1EWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C51 | C50 | sing | 1.53Å | 1.54Å | |
| C51 | C52 | sing | 1.53Å | 1.53Å | |
| O49 | C48 | doub | 1.21Å | 1.19Å | |
| C50 | C48 | sing | 1.51Å | 1.54Å | |
| C52 | O53 | sing | 1.43Å | 1.39Å | |
| C48 | S47 | sing | 1.71Å | 1.82Å | |
| C46 | S47 | sing | 1.81Å | 1.82Å | |
| C46 | C45 | sing | 1.53Å | 1.52Å | |
| O53 | C54 | sing | 1.36Å | 1.40Å | |
| C54 | C55 | doub | 1.39Å | 1.38Å | Aromatic |
| C54 | C59 | sing | 1.39Å | 1.38Å | Aromatic |
| C45 | N44 | sing | 1.47Å | 1.46Å | |
| C55 | C56 | sing | 1.38Å | 1.39Å | Aromatic |
| CL60 | C59 | sing | 1.74Å | 1.78Å | |
| N44 | C42 | sing | 1.35Å | 1.45Å | |
| C59 | C58 | doub | 1.38Å | 1.39Å | Aromatic |
| C42 | O43 | doub | 1.21Å | 1.19Å | |
| C42 | C41 | sing | 1.51Å | 1.54Å | |
| C56 | C57 | doub | 1.38Å | 1.38Å | Aromatic |
| C41 | C40 | sing | 1.53Å | 1.53Å | |
| C58 | C57 | sing | 1.38Å | 1.38Å | Aromatic |
| C57 | CL61 | sing | 1.74Å | 1.78Å | |
| C40 | N39 | sing | 1.46Å | 1.47Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| N39 | C37 | sing | 1.35Å | 1.47Å | |
| O62 | C36 | sing | 1.43Å | 1.39Å | |
| C02 | C36 | sing | 1.53Å | 1.54Å | |
| C02 | C04 | sing | 1.53Å | 1.56Å | |
| C36 | C37 | sing | 1.51Å | 1.55Å | |
| C37 | O38 | doub | 1.21Å | 1.19Å | |
| C04 | O05 | sing | 1.43Å | 1.43Å | |
| O05 | P06 | sing | 1.61Å | 1.68Å | |
| N26 | C25 | doub | 1.32Å | 1.32Å | Aromatic |
| N26 | C27 | sing | 1.33Å | 1.32Å | Aromatic |
| C25 | N24 | sing | 1.32Å | 1.33Å | Aromatic |
| O08 | P06 | doub | 1.48Å | 1.50Å | |
| P06 | O07 | sing | 1.61Å | 1.51Å | |
| P06 | O09 | sing | 1.61Å | 1.67Å | |
| N28 | C27 | sing | 1.38Å | 1.45Å | |
| O11 | P10 | doub | 1.48Å | 1.51Å | |
| C27 | C22 | doub | 1.40Å | 1.41Å | Aromatic |
| O09 | P10 | sing | 1.61Å | 1.67Å | |
| N24 | C23 | doub | 1.33Å | 1.34Å | Aromatic |
| P10 | O12 | sing | 1.61Å | 1.51Å | |
| P10 | O13 | sing | 1.61Å | 1.67Å | |
| C22 | C23 | sing | 1.41Å | 1.38Å | Aromatic |
| C22 | N21 | sing | 1.35Å | 1.34Å | Aromatic |
| C23 | N19 | sing | 1.37Å | 1.35Å | Aromatic |
| O13 | C14 | sing | 1.43Å | 1.42Å | |
| N21 | C20 | doub | 1.30Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| N19 | C20 | sing | 1.36Å | 1.32Å | Aromatic |
| N19 | C18 | sing | 1.46Å | 1.50Å | |
| C17 | C18 | sing | 1.55Å | 1.55Å | |
| C17 | O30 | sing | 1.43Å | 1.36Å | |
| C17 | C16 | sing | 1.55Å | 1.51Å | |
| O29 | C18 | sing | 1.44Å | 1.27Å | |
| O29 | C15 | sing | 1.44Å | 1.63Å | |
| C15 | C16 | sing | 1.54Å | 1.30Å | |
| C16 | O31 | sing | 1.43Å | 1.52Å | |
| O31 | P32 | sing | 1.61Å | 1.66Å | |
| O33 | P32 | doub | 1.48Å | 1.51Å | |
| P32 | O34 | sing | 1.61Å | 1.51Å | |
| P32 | O35 | sing | 1.61Å | 1.51Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C36 | H17 | sing | 1.09Å | 1.10Å | |
| C40 | H18 | sing | 1.09Å | 1.10Å | |
| C40 | H19 | sing | 1.09Å | 1.10Å | |
| C41 | H20 | sing | 1.09Å | 1.10Å | |
| C41 | H21 | sing | 1.09Å | 1.10Å | |
| C45 | H22 | sing | 1.09Å | 1.10Å | |
| C45 | H23 | sing | 1.09Å | 1.10Å | |
| C46 | H24 | sing | 1.09Å | 1.10Å | |
| C46 | H25 | sing | 1.09Å | 1.10Å | |
| C50 | H26 | sing | 1.09Å | 1.10Å | |
| C50 | H27 | sing | 1.09Å | 1.10Å | |
| C51 | H28 | sing | 1.09Å | 1.10Å | |
| C51 | H29 | sing | 1.09Å | 1.10Å | |
| C52 | H30 | sing | 1.09Å | 1.10Å | |
| C52 | H31 | sing | 1.09Å | 1.10Å | |
| C55 | H32 | sing | 1.08Å | 1.08Å | |
| C56 | H33 | sing | 1.08Å | 1.08Å | |
| C58 | H34 | sing | 1.08Å | 1.08Å | |
| N28 | H35 | sing | 0.97Å | 1.00Å | |
| N28 | H36 | sing | 0.97Å | 1.00Å | |
| N39 | H37 | sing | 0.97Å | 1.00Å | |
| N44 | H38 | sing | 0.97Å | 1.00Å | |
| O07 | H39 | sing | 0.97Å | 0.95Å | |
| O12 | H40 | sing | 0.97Å | 0.95Å | |
| O30 | H41 | sing | 0.97Å | 0.95Å | |
| O34 | H42 | sing | 0.97Å | 0.95Å | |
| O35 | H43 | sing | 0.97Å | 0.95Å | |
| O62 | H44 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C50 | C51 | C52 | 110.7° | 109.5° |
| C51 | C50 | C48 | 113.2° | 109.5° |
| C51 | C50 | H26 | 108.5° | 109.4° |
| C51 | C50 | H27 | 108.6° | 109.5° |
| C50 | C51 | H28 | 109.2° | 109.4° |
| C50 | C51 | H29 | 109.1° | 109.5° |
| C51 | C52 | O53 | 106.9° | 109.5° |
| C52 | C51 | H28 | 109.1° | 109.5° |
| C52 | C51 | H29 | 109.2° | 109.5° |
| C51 | C52 | H30 | 110.1° | 109.5° |
| C51 | C52 | H31 | 110.1° | 109.5° |
| O49 | C48 | C50 | 120.2° | 120.0° |
| O49 | C48 | S47 | 118.8° | 120.0° |
| C50 | C48 | S47 | 120.9° | 120.0° |
| C48 | C50 | H26 | 108.6° | 109.5° |
| C48 | C50 | H27 | 108.5° | 109.5° |
| C52 | O53 | C54 | 113.7° | 117.0° |
| O53 | C52 | H30 | 110.1° | 109.5° |
| O53 | C52 | H31 | 110.1° | 109.5° |
| C48 | S47 | C46 | 107.0° | 100.0° |
| S47 | C46 | C45 | 108.0° | 109.5° |
| S47 | C46 | H24 | 109.9° | 109.5° |
| S47 | C46 | H25 | 109.9° | 109.5° |
| C46 | C45 | N44 | 108.6° | 109.4° |
| C46 | C45 | H22 | 109.7° | 109.5° |
| C46 | C45 | H23 | 109.7° | 109.5° |
| C45 | C46 | H24 | 109.8° | 109.5° |
| C45 | C46 | H25 | 109.8° | 109.5° |
| O53 | C54 | C55 | 119.8° | 120.1° |
| O53 | C54 | C59 | 120.1° | 120.1° |
| C55 | C54 | C59 | 120.1° | 119.9° |
| C54 | C55 | C56 | 119.9° | 120.0° |
| C54 | C55 | H32 | 120.1° | 120.0° |
| C54 | C59 | CL60 | 120.7° | 120.0° |
| C54 | C59 | C58 | 119.8° | 119.9° |
| C45 | N44 | C42 | 118.9° | 120.0° |
| N44 | C45 | H22 | 109.7° | 109.5° |
| N44 | C45 | H23 | 109.7° | 109.4° |
| C45 | N44 | H38 | 120.5° | 120.0° |
| C55 | C56 | C57 | 119.9° | 120.1° |
| C56 | C55 | H32 | 120.0° | 120.0° |
| C55 | C56 | H33 | 120.1° | 120.0° |
| CL60 | C59 | C58 | 119.5° | 120.0° |
| N44 | C42 | O43 | 119.5° | 120.0° |
| N44 | C42 | C41 | 119.3° | 120.0° |
| C42 | N44 | H38 | 120.6° | 120.0° |
| C59 | C58 | C57 | 120.0° | 120.0° |
| C59 | C58 | H34 | 120.0° | 120.0° |
| O43 | C42 | C41 | 121.2° | 120.0° |
| C42 | C41 | C40 | 116.9° | 109.4° |
| C42 | C41 | H20 | 107.6° | 109.5° |
| C42 | C41 | H21 | 107.6° | 109.5° |
| C56 | C57 | C58 | 120.3° | 120.1° |
| C56 | C57 | CL61 | 120.3° | 120.0° |
| C57 | C56 | H33 | 120.0° | 119.9° |
| C41 | C40 | N39 | 110.1° | 109.5° |
| C41 | C40 | H18 | 109.3° | 109.4° |
| C41 | C40 | H19 | 109.3° | 109.4° |
| C40 | C41 | H20 | 107.5° | 109.5° |
| C40 | C41 | H21 | 107.6° | 109.5° |
| C58 | C57 | CL61 | 119.4° | 119.9° |
| C57 | C58 | H34 | 120.0° | 120.0° |
| C40 | N39 | C37 | 125.7° | 120.0° |
| N39 | C40 | H18 | 109.3° | 109.5° |
| N39 | C40 | H19 | 109.3° | 109.5° |
| C40 | N39 | H37 | 117.2° | 120.0° |
| C03 | C02 | C01 | 109.4° | 109.5° |
| C03 | C02 | C36 | 110.8° | 109.4° |
| C03 | C02 | C04 | 109.7° | 109.5° |
| C02 | C03 | H7 | 109.5° | 109.5° |
| C02 | C03 | H8 | 109.4° | 109.4° |
| C02 | C03 | H9 | 109.5° | 109.4° |
| C01 | C02 | C36 | 109.9° | 109.5° |
| C01 | C02 | C04 | 108.6° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.4° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| C02 | C01 | H6 | 109.4° | 109.5° |
| N39 | C37 | C36 | 125.5° | 120.0° |
| N39 | C37 | O38 | 117.2° | 120.0° |
| C37 | N39 | H37 | 117.2° | 120.0° |
| O62 | C36 | C02 | 109.9° | 109.5° |
| O62 | C36 | C37 | 114.4° | 109.5° |
| O62 | C36 | H17 | 108.6° | 109.5° |
| C36 | O62 | H44 | 109.5° | 114.0° |
| C36 | C02 | C04 | 108.3° | 109.5° |
| C02 | C36 | C37 | 110.1° | 109.5° |
| C02 | C36 | H17 | 106.8° | 109.5° |
| C02 | C04 | O05 | 107.0° | 109.5° |
| C02 | C04 | H10 | 110.1° | 109.5° |
| C02 | C04 | H11 | 110.1° | 109.5° |
| C36 | C37 | O38 | 117.4° | 120.0° |
| C37 | C36 | H17 | 106.6° | 109.5° |
| C04 | O05 | P06 | 118.1° | 123.0° |
| O05 | C04 | H10 | 110.1° | 109.5° |
| O05 | C04 | H11 | 110.1° | 109.5° |
| O05 | P06 | O08 | 109.0° | 109.5° |
| O05 | P06 | O07 | 109.7° | 109.4° |
| O05 | P06 | O09 | 109.9° | 109.5° |
| C25 | N26 | C27 | 120.3° | 121.2° |
| N26 | C25 | N24 | 122.4° | 122.4° |
| N26 | C25 | H16 | 118.8° | 118.8° |
| N26 | C27 | N28 | 120.6° | 120.8° |
| N26 | C27 | C22 | 119.5° | 118.4° |
| C25 | N24 | C23 | 120.4° | 120.7° |
| N24 | C25 | H16 | 118.8° | 118.8° |
| O08 | P06 | O07 | 109.9° | 109.5° |
| O08 | P06 | O09 | 108.5° | 109.5° |
| O07 | P06 | O09 | 109.8° | 109.5° |
| P06 | O07 | H39 | 109.5° | 114.0° |
| P06 | O09 | P10 | 123.5° | 134.0° |
| N28 | C27 | C22 | 119.9° | 120.8° |
| C27 | N28 | H35 | 109.5° | 120.0° |
| C27 | N28 | H36 | 109.5° | 119.9° |
| O11 | P10 | O09 | 109.8° | 109.5° |
| O11 | P10 | O12 | 109.1° | 109.4° |
| O11 | P10 | O13 | 109.6° | 109.5° |
| C27 | C22 | C23 | 118.2° | 118.2° |
| C27 | C22 | N21 | 134.1° | 134.7° |
| O09 | P10 | O12 | 109.0° | 109.5° |
| O09 | P10 | O13 | 109.9° | 109.5° |
| N24 | C23 | C22 | 119.2° | 119.0° |
| N24 | C23 | N19 | 134.2° | 134.9° |
| O12 | P10 | O13 | 109.5° | 109.5° |
| P10 | O12 | H40 | 109.5° | 114.0° |
| P10 | O13 | C14 | 118.9° | 123.0° |
| C23 | C22 | N21 | 107.6° | 107.1° |
| C22 | C23 | N19 | 106.6° | 106.1° |
| C22 | N21 | C20 | 107.7° | 109.5° |
| C23 | N19 | C20 | 107.8° | 107.4° |
| C23 | N19 | C18 | 128.3° | 126.3° |
| O13 | C14 | C15 | 110.2° | 109.5° |
| O13 | C14 | H12 | 109.3° | 109.4° |
| O13 | C14 | H13 | 109.3° | 109.5° |
| N21 | C20 | N19 | 110.3° | 110.0° |
| N21 | C20 | H3 | 124.8° | 125.0° |
| C14 | C15 | O29 | 110.3° | 110.1° |
| C14 | C15 | C16 | 111.1° | 109.9° |
| C14 | C15 | H1 | 108.9° | 109.9° |
| C15 | C14 | H12 | 109.3° | 109.5° |
| C15 | C14 | H13 | 109.3° | 109.5° |
| C20 | N19 | C18 | 123.8° | 126.2° |
| N19 | C20 | H3 | 124.9° | 125.0° |
| N19 | C18 | C17 | 114.2° | 110.6° |
| N19 | C18 | O29 | 114.0° | 110.6° |
| N19 | C18 | H15 | 108.0° | 110.5° |
| C18 | C17 | O30 | 111.3° | 110.9° |
| C18 | C17 | C16 | 97.5° | 102.1° |
| C17 | C18 | O29 | 101.7° | 103.7° |
| C18 | C17 | H2 | 110.8° | 110.9° |
| C17 | C18 | H15 | 107.4° | 110.6° |
| O30 | C17 | C16 | 110.7° | 110.9° |
| O30 | C17 | H2 | 113.9° | 110.8° |
| C17 | O30 | H41 | 109.5° | 114.0° |
| C17 | C16 | C15 | 102.8° | 104.2° |
| C17 | C16 | O31 | 106.8° | 110.5° |
| C16 | C17 | H2 | 111.4° | 110.9° |
| C17 | C16 | H14 | 111.4° | 110.5° |
| C18 | O29 | C15 | 103.4° | 106.9° |
| O29 | C18 | H15 | 111.4° | 110.6° |
| O29 | C15 | C16 | 106.3° | 107.4° |
| O29 | C15 | H1 | 107.7° | 109.7° |
| C15 | C16 | O31 | 109.0° | 110.5° |
| C16 | C15 | H1 | 112.5° | 109.8° |
| C15 | C16 | H14 | 115.1° | 110.6° |
| C16 | O31 | P32 | 120.4° | 122.9° |
| O31 | C16 | H14 | 111.2° | 110.5° |
| O31 | P32 | O33 | 109.6° | 109.5° |
| O31 | P32 | O34 | 109.2° | 109.5° |
| O31 | P32 | O35 | 109.3° | 109.4° |
| O33 | P32 | O34 | 109.6° | 109.5° |
| O33 | P32 | O35 | 109.7° | 109.5° |
| O34 | P32 | O35 | 109.4° | 109.5° |
| P32 | O34 | H42 | 109.5° | 114.0° |
| P32 | O35 | H43 | 109.5° | 114.0° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.4° | 109.5° |
| H7 | C03 | H8 | 109.4° | 109.5° |
| H7 | C03 | H9 | 109.5° | 109.5° |
| H8 | C03 | H9 | 109.5° | 109.5° |
| H10 | C04 | H11 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H18 | C40 | H19 | 109.5° | 109.5° |
| H20 | C41 | H21 | 109.5° | 109.5° |
| H22 | C45 | H23 | 109.5° | 109.5° |
| H24 | C46 | H25 | 109.5° | 109.5° |
| H26 | C50 | H27 | 109.5° | 109.4° |
| H28 | C51 | H29 | 109.5° | 109.4° |
| H30 | C52 | H31 | 109.5° | 109.4° |
| H35 | N28 | H36 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C50 | C51 | C52 | H28 | 120.2° | 120.0° |
| C50 | C51 | C52 | H29 | 120.2° | 120.0° |
| C51 | C50 | C48 | O49 | 133.4° | 0.0° |
| C51 | C50 | C48 | H26 | 120.5° | 120.0° |
| C51 | C50 | C48 | H27 | 120.6° | 120.0° |
| C50 | C51 | C52 | O53 | 19.0° | 180.0° |
| C51 | C50 | C48 | S47 | 46.4° | 180.0° |
| C51 | C50 | H26 | H27 | 118.3° | 119.9° |
| C50 | C51 | H28 | H29 | 119.4° | 120.0° |
| C50 | C51 | C52 | H30 | 138.6° | 59.9° |
| C50 | C51 | C52 | H31 | 100.6° | 60.0° |
| C52 | C51 | C50 | C48 | 137.2° | 180.0° |
| C51 | C52 | O53 | H30 | 119.6° | 120.1° |
| C51 | C52 | O53 | H31 | 119.6° | 120.0° |
| C51 | C52 | O53 | C54 | 146.5° | 180.0° |
| C52 | C51 | C50 | H26 | 16.7° | 60.0° |
| C52 | C51 | C50 | H27 | 102.2° | 60.0° |
| C52 | C51 | H28 | H29 | 119.5° | 120.0° |
| C51 | C52 | H30 | H31 | 121.2° | 119.9° |
| O49 | C48 | C50 | S47 | 179.9° | 180.0° |
| O49 | C48 | S47 | C46 | 6.8° | 0.0° |
| O49 | C48 | C50 | H26 | 106.0° | 120.0° |
| O49 | C48 | C50 | H27 | 12.9° | 120.0° |
| C50 | C48 | S47 | C46 | 173.1° | 180.0° |
| C48 | C50 | H26 | H27 | 118.3° | 120.1° |
| C48 | C50 | C51 | H28 | 17.1° | 60.0° |
| C48 | C50 | C51 | H29 | 102.6° | 60.0° |
| C52 | O53 | C54 | C55 | 95.9° | 0.0° |
| C52 | O53 | C54 | C59 | 83.9° | 179.7° |
| O53 | C52 | C51 | H28 | 101.2° | 60.0° |
| O53 | C52 | C51 | H29 | 139.2° | 60.0° |
| O53 | C52 | H30 | H31 | 121.2° | 120.0° |
| C48 | S47 | C46 | C45 | 114.1° | 180.0° |
| C48 | S47 | C46 | H24 | 5.7° | 60.0° |
| C48 | S47 | C46 | H25 | 126.2° | 60.0° |
| S47 | C48 | C50 | H26 | 74.1° | 60.0° |
| S47 | C48 | C50 | H27 | 167.0° | 60.0° |
| S47 | C46 | C45 | H24 | 119.8° | 120.0° |
| S47 | C46 | C45 | H25 | 119.8° | 120.0° |
| S47 | C46 | C45 | N44 | 103.9° | 180.0° |
| S47 | C46 | C45 | H22 | 16.0° | 60.0° |
| S47 | C46 | C45 | H23 | 136.3° | 60.0° |
| S47 | C46 | H24 | H25 | 120.7° | 120.0° |
| C46 | C45 | N44 | H22 | 119.8° | 120.1° |
| C46 | C45 | N44 | H23 | 119.9° | 120.0° |
| C46 | C45 | N44 | C42 | 137.3° | 180.0° |
| C46 | C45 | H22 | H23 | 120.4° | 120.0° |
| C45 | C46 | H24 | H25 | 120.7° | 120.0° |
| C46 | C45 | N44 | H38 | 42.7° | 0.1° |
| O53 | C54 | C55 | C59 | 179.9° | 179.7° |
| O53 | C54 | C55 | C56 | 180.0° | 179.7° |
| O53 | C54 | C59 | CL60 | 0.1° | 0.3° |
| O53 | C54 | C59 | C58 | 180.0° | 179.8° |
| C54 | O53 | C52 | H30 | 26.9° | 60.0° |
| C54 | O53 | C52 | H31 | 93.9° | 60.0° |
| O53 | C54 | C55 | H32 | 0.1° | 0.3° |
| C54 | C55 | C56 | H32 | 180.0° | 179.9° |
| C55 | C54 | C59 | CL60 | 180.0° | 180.0° |
| C55 | C54 | C59 | C58 | 0.2° | 0.1° |
| C54 | C55 | C56 | C57 | 0.1° | 0.0° |
| C54 | C55 | C56 | H33 | 179.9° | 180.0° |
| C59 | C54 | C55 | C56 | 0.2° | 0.0° |
| C54 | C59 | CL60 | C58 | 179.9° | 179.9° |
| C54 | C59 | C58 | C57 | 0.1° | 0.1° |
| C59 | C54 | C55 | H32 | 179.8° | 180.0° |
| C54 | C59 | C58 | H34 | 179.9° | 179.9° |
| C45 | N44 | C42 | H38 | 180.0° | 180.0° |
| C45 | N44 | C42 | O43 | 0.4° | 0.0° |
| C45 | N44 | C42 | C41 | 180.0° | 180.0° |
| N44 | C45 | H22 | H23 | 120.4° | 120.0° |
| N44 | C45 | C46 | H24 | 136.3° | 60.0° |
| N44 | C45 | C46 | H25 | 15.9° | 60.1° |
| C55 | C56 | C57 | H33 | 180.0° | 180.0° |
| C55 | C56 | C57 | C58 | 0.1° | 0.0° |
| C55 | C56 | C57 | CL61 | 180.0° | 179.9° |
| CL60 | C59 | C58 | C57 | 180.0° | 180.0° |
| CL60 | C59 | C58 | H34 | 0.0° | 0.1° |
| N44 | C42 | O43 | C41 | 179.5° | 180.0° |
| N44 | C42 | C41 | C40 | 60.0° | 180.0° |
| N44 | C42 | C41 | H20 | 179.0° | 60.0° |
| N44 | C42 | C41 | H21 | 61.1° | 60.0° |
| C42 | N44 | C45 | H22 | 102.8° | 60.0° |
| C42 | N44 | C45 | H23 | 17.5° | 60.0° |
| C59 | C58 | C57 | C56 | 0.1° | 0.1° |
| C59 | C58 | C57 | H34 | 180.0° | 180.0° |
| C59 | C58 | C57 | CL61 | 180.0° | 180.0° |
| O43 | C42 | C41 | C40 | 119.6° | 0.0° |
| O43 | C42 | C41 | H20 | 1.5° | 120.0° |
| O43 | C42 | C41 | H21 | 119.4° | 120.0° |
| O43 | C42 | N44 | H38 | 179.6° | 180.0° |
| C42 | C41 | C40 | H20 | 121.1° | 120.0° |
| C42 | C41 | C40 | H21 | 121.1° | 120.0° |
| C42 | C41 | C40 | N39 | 63.9° | 180.0° |
| C42 | C41 | C40 | H18 | 176.1° | 60.0° |
| C42 | C41 | C40 | H19 | 56.3° | 60.0° |
| C42 | C41 | H20 | H21 | 116.6° | 120.0° |
| C41 | C42 | N44 | H38 | 0.0° | 0.0° |
| C56 | C57 | C58 | CL61 | 180.0° | 179.9° |
| C57 | C56 | C55 | H32 | 179.9° | 179.9° |
| C56 | C57 | C58 | H34 | 179.9° | 180.0° |
| C41 | C40 | N39 | H18 | 120.1° | 120.0° |
| C41 | C40 | N39 | H19 | 120.1° | 120.0° |
| C41 | C40 | N39 | C37 | 156.8° | 180.0° |
| C41 | C40 | H18 | H19 | 119.7° | 119.9° |
| C40 | C41 | H20 | H21 | 116.6° | 120.0° |
| C41 | C40 | N39 | H37 | 23.1° | 0.0° |
| C58 | C57 | C56 | H33 | 180.0° | 180.0° |
| CL61 | C57 | C56 | H33 | 0.0° | 0.1° |
| CL61 | C57 | C58 | H34 | 0.1° | 0.1° |
| C40 | N39 | C37 | H37 | 180.0° | 180.0° |
| C40 | N39 | C37 | C36 | 0.0° | 175.0° |
| C40 | N39 | C37 | O38 | 180.0° | 4.9° |
| N39 | C40 | H18 | H19 | 119.7° | 120.0° |
| N39 | C40 | C41 | H20 | 57.2° | 60.0° |
| N39 | C40 | C41 | H21 | 175.1° | 60.0° |
| C03 | C02 | C01 | C36 | 121.9° | 120.0° |
| C03 | C02 | C01 | C04 | 119.8° | 120.0° |
| C03 | C02 | C36 | O62 | 94.0° | 174.6° |
| C03 | C02 | C36 | C04 | 120.4° | 120.0° |
| C03 | C02 | C36 | C37 | 32.9° | 65.4° |
| C03 | C02 | C04 | O05 | 179.2° | 60.0° |
| C03 | C02 | C01 | H4 | 180.0° | 174.7° |
| C03 | C02 | C01 | H5 | 60.0° | 54.7° |
| C03 | C02 | C01 | H6 | 60.0° | 65.3° |
| C02 | C03 | H7 | H8 | 120.0° | 120.0° |
| C02 | C03 | H7 | H9 | 120.0° | 120.0° |
| C02 | C03 | H8 | H9 | 120.0° | 119.9° |
| C03 | C02 | C04 | H10 | 61.3° | 60.0° |
| C03 | C02 | C04 | H11 | 59.5° | 180.0° |
| C03 | C02 | C36 | H17 | 148.3° | 54.6° |
| C01 | C02 | C36 | O62 | 27.1° | 54.6° |
| C01 | C02 | C36 | C04 | 118.5° | 120.0° |
| C01 | C02 | C36 | C37 | 154.0° | 174.6° |
| C01 | C02 | C04 | O05 | 61.2° | 60.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C01 | C02 | C03 | H7 | 180.0° | 67.1° |
| C01 | C02 | C03 | H8 | 60.0° | 52.9° |
| C01 | C02 | C03 | H9 | 60.0° | 172.8° |
| C01 | C02 | C04 | H10 | 58.3° | 180.0° |
| C01 | C02 | C04 | H11 | 179.1° | 60.0° |
| C01 | C02 | C36 | H17 | 90.6° | 65.4° |
| N39 | C37 | C36 | O62 | 22.1° | 166.1° |
| N39 | C37 | C36 | C02 | 102.2° | 73.9° |
| N39 | C37 | C36 | O38 | 180.0° | 179.9° |
| N39 | C37 | C36 | H17 | 142.3° | 46.1° |
| C37 | N39 | C40 | H18 | 83.1° | 60.0° |
| C37 | N39 | C40 | H19 | 36.7° | 60.1° |
| O62 | C36 | C02 | C37 | 126.9° | 120.0° |
| O62 | C36 | C02 | H17 | 117.7° | 120.0° |
| O62 | C36 | C02 | C04 | 145.6° | 65.4° |
| O62 | C36 | C37 | H17 | 120.1° | 120.0° |
| O62 | C36 | C37 | O38 | 157.8° | 13.9° |
| C02 | C36 | C37 | H17 | 115.5° | 120.0° |
| C02 | C36 | C37 | O38 | 77.8° | 106.2° |
| C36 | C02 | C04 | O05 | 58.1° | 180.0° |
| C36 | C02 | C01 | H4 | 58.1° | 65.3° |
| C36 | C02 | C01 | H5 | 61.9° | 174.7° |
| C36 | C02 | C01 | H6 | 178.1° | 54.7° |
| C36 | C02 | C03 | H7 | 58.7° | 52.9° |
| C36 | C02 | C03 | H8 | 178.6° | 172.9° |
| C36 | C02 | C03 | H9 | 61.4° | 67.2° |
| C36 | C02 | C04 | H10 | 177.6° | 60.0° |
| C36 | C02 | C04 | H11 | 61.5° | 60.0° |
| C02 | C36 | O62 | H44 | 180.0° | 60.0° |
| C04 | C02 | C36 | C37 | 87.5° | 54.6° |
| C02 | C04 | O05 | H10 | 119.6° | 120.0° |
| C02 | C04 | O05 | H11 | 119.6° | 120.0° |
| C02 | C04 | O05 | P06 | 165.4° | 180.0° |
| C04 | C02 | C01 | H4 | 60.2° | 54.7° |
| C04 | C02 | C01 | H5 | 179.8° | 65.3° |
| C04 | C02 | C01 | H6 | 59.8° | 174.7° |
| C04 | C02 | C03 | H7 | 60.9° | 172.9° |
| C04 | C02 | C03 | H8 | 59.1° | 67.1° |
| C04 | C02 | C03 | H9 | 179.1° | 52.8° |
| C02 | C04 | H10 | H11 | 121.1° | 120.0° |
| C04 | C02 | C36 | H17 | 27.9° | 174.6° |
| C36 | C37 | N39 | H37 | 180.0° | 5.0° |
| C37 | C36 | O62 | H44 | 55.5° | 60.0° |
| O38 | C37 | C36 | H17 | 37.7° | 133.8° |
| O38 | C37 | N39 | H37 | 0.0° | 175.1° |
| C04 | O05 | P06 | O08 | 58.7° | 55.0° |
| C04 | O05 | P06 | O07 | 179.1° | 65.0° |
| C04 | O05 | P06 | O09 | 60.0° | 175.0° |
| O05 | C04 | H10 | H11 | 121.2° | 120.0° |
| O05 | P06 | O08 | O07 | 120.3° | 120.0° |
| O05 | P06 | O08 | O09 | 119.7° | 120.0° |
| O05 | P06 | O07 | O09 | 120.9° | 120.0° |
| O05 | P06 | O09 | P10 | 122.5° | 160.0° |
| P06 | O05 | C04 | H10 | 75.0° | 60.0° |
| P06 | O05 | C04 | H11 | 45.9° | 60.0° |
| O05 | P06 | O07 | H39 | 119.8° | 60.0° |
| N26 | C25 | N24 | H16 | 180.0° | 180.0° |
| C25 | N26 | C27 | N28 | 180.0° | 180.0° |
| C25 | N26 | C27 | C22 | 0.2° | 0.0° |
| N26 | C25 | N24 | C23 | 0.1° | 0.0° |
| C27 | N26 | C25 | N24 | 0.0° | 0.0° |
| N26 | C27 | N28 | C22 | 179.8° | 180.0° |
| N26 | C27 | C22 | C23 | 0.4° | 0.0° |
| N26 | C27 | C22 | N21 | 179.7° | 180.0° |
| C27 | N26 | C25 | H16 | 180.0° | 180.0° |
| N26 | C27 | N28 | H35 | 0.0° | 0.0° |
| N26 | C27 | N28 | H36 | 120.0° | 180.0° |
| C25 | N24 | C23 | C22 | 0.1° | 0.0° |
| C25 | N24 | C23 | N19 | 179.9° | 180.0° |
| O08 | P06 | O07 | O09 | 119.3° | 120.0° |
| O08 | P06 | O09 | P10 | 3.5° | 40.0° |
| O08 | P06 | O07 | H39 | 0.0° | 180.0° |
| O07 | P06 | O09 | P10 | 116.7° | 80.0° |
| P06 | O09 | P10 | O11 | 40.0° | 40.0° |
| P06 | O09 | P10 | O12 | 159.4° | 80.0° |
| P06 | O09 | P10 | O13 | 80.6° | 160.0° |
| O09 | P06 | O07 | H39 | 119.3° | 60.0° |
| N28 | C27 | C22 | C23 | 179.8° | 180.0° |
| N28 | C27 | C22 | N21 | 0.4° | 0.0° |
| C27 | N28 | H35 | H36 | 120.0° | 180.0° |
| O11 | P10 | O09 | O12 | 119.4° | 120.0° |
| O11 | P10 | O09 | O13 | 120.6° | 120.0° |
| O11 | P10 | O12 | O13 | 119.9° | 120.0° |
| O11 | P10 | O13 | C14 | 72.1° | 55.0° |
| O11 | P10 | O12 | H40 | 0.0° | 180.0° |
| C27 | C22 | C23 | N24 | 0.3° | 0.0° |
| C27 | C22 | C23 | N21 | 179.5° | 180.0° |
| C27 | C22 | C23 | N19 | 179.7° | 180.0° |
| C27 | C22 | N21 | C20 | 179.6° | 179.9° |
| C22 | C27 | N28 | H35 | 179.8° | 180.0° |
| C22 | C27 | N28 | H36 | 59.8° | 0.0° |
| O09 | P10 | O12 | O13 | 120.3° | 120.0° |
| O09 | P10 | O13 | C14 | 48.6° | 175.0° |
| O09 | P10 | O12 | H40 | 119.8° | 60.0° |
| N24 | C23 | C22 | N19 | 180.0° | 180.0° |
| N24 | C23 | C22 | N21 | 179.9° | 180.0° |
| N24 | C23 | N19 | C20 | 180.0° | 180.0° |
| N24 | C23 | N19 | C18 | 0.5° | 0.0° |
| C23 | N24 | C25 | H16 | 180.0° | 180.0° |
| O12 | P10 | O13 | C14 | 168.4° | 65.0° |
| P10 | O13 | C14 | C15 | 151.0° | 180.0° |
| P10 | O13 | C14 | H12 | 88.9° | 60.1° |
| P10 | O13 | C14 | H13 | 30.9° | 60.0° |
| O13 | P10 | O12 | H40 | 119.9° | 60.0° |
| C23 | C22 | N21 | C20 | 0.2° | 0.0° |
| C22 | C23 | N19 | C20 | 0.0° | 0.0° |
| C22 | C23 | N19 | C18 | 179.5° | 180.0° |
| N21 | C22 | C23 | N19 | 0.1° | 0.0° |
| C22 | N21 | C20 | N19 | 0.2° | 0.0° |
| C22 | N21 | C20 | H3 | 179.8° | 180.0° |
| C23 | N19 | C20 | N21 | 0.1° | 0.0° |
| C23 | N19 | C20 | C18 | 179.5° | 179.9° |
| C23 | N19 | C18 | C17 | 39.0° | 87.2° |
| C23 | N19 | C18 | O29 | 77.3° | 158.6° |
| C23 | N19 | C20 | H3 | 179.8° | 180.0° |
| C23 | N19 | C18 | H15 | 158.4° | 35.7° |
| O13 | C14 | C15 | H12 | 120.1° | 119.9° |
| O13 | C14 | C15 | H13 | 120.1° | 120.0° |
| O13 | C14 | C15 | O29 | 138.2° | 66.9° |
| O13 | C14 | C15 | C16 | 20.6° | 175.0° |
| O13 | C14 | C15 | H1 | 103.8° | 54.0° |
| O13 | C14 | H12 | H13 | 119.7° | 120.0° |
| N21 | C20 | N19 | H3 | 180.0° | 179.9° |
| N21 | C20 | N19 | C18 | 179.7° | 180.0° |
| C14 | C15 | C16 | C17 | 95.0° | 121.6° |
| C14 | C15 | O29 | C18 | 129.3° | 145.8° |
| C14 | C15 | O29 | C16 | 120.5° | 119.6° |
| C14 | C15 | O29 | H1 | 118.7° | 121.1° |
| C14 | C15 | C16 | H1 | 122.3° | 121.0° |
| C14 | C15 | C16 | O31 | 151.9° | 119.7° |
| C15 | C14 | H12 | H13 | 119.7° | 120.0° |
| C14 | C15 | C16 | H14 | 26.2° | 2.9° |
| C20 | N19 | C18 | C17 | 140.4° | 92.8° |
| C20 | N19 | C18 | O29 | 103.3° | 21.5° |
| C20 | N19 | C18 | H15 | 21.0° | 144.3° |
| N19 | C18 | C17 | O29 | 123.2° | 118.6° |
| N19 | C18 | C17 | H15 | 119.7° | 122.8° |
| N19 | C18 | C17 | O30 | 68.5° | 86.2° |
| N19 | C18 | C17 | C16 | 175.7° | 155.6° |
| N19 | C18 | O29 | H15 | 122.5° | 122.8° |
| N19 | C18 | O29 | C15 | 160.4° | 158.4° |
| N19 | C18 | C17 | H2 | 59.3° | 37.3° |
| C18 | N19 | C20 | H3 | 0.3° | 0.1° |
| C18 | C17 | O30 | C16 | 107.3° | 112.7° |
| C18 | C17 | O30 | H2 | 126.2° | 123.7° |
| C18 | C17 | C16 | H2 | 115.9° | 118.3° |
| C17 | C18 | O29 | H15 | 114.1° | 118.6° |
| C17 | C18 | O29 | C15 | 37.0° | 39.8° |
| C18 | C17 | C16 | C15 | 45.7° | 20.9° |
| C18 | C17 | C16 | O31 | 69.0° | 97.8° |
| C18 | C17 | C16 | H14 | 169.4° | 139.7° |
| C18 | C17 | O30 | H41 | 180.0° | 61.4° |
| O30 | C17 | C16 | H2 | 127.8° | 123.5° |
| O30 | C17 | C18 | O29 | 168.2° | 155.1° |
| O30 | C17 | C16 | C15 | 161.9° | 139.1° |
| O30 | C17 | C16 | O31 | 47.3° | 20.4° |
| O30 | C17 | C16 | H14 | 74.4° | 102.1° |
| O30 | C17 | C18 | H15 | 51.2° | 36.6° |
| C16 | C17 | C18 | O29 | 52.5° | 37.0° |
| C17 | C16 | C15 | O29 | 25.0° | 1.8° |
| C17 | C16 | C15 | O31 | 113.1° | 118.7° |
| C17 | C16 | C15 | H14 | 121.2° | 118.7° |
| C17 | C16 | O31 | H14 | 121.7° | 122.5° |
| C17 | C16 | O31 | P32 | 140.7° | 121.5° |
| C17 | C16 | C15 | H1 | 142.6° | 117.4° |
| C16 | C17 | C18 | H15 | 64.6° | 81.6° |
| C16 | C17 | O30 | H41 | 72.7° | 174.1° |
| C18 | O29 | C15 | C16 | 8.8° | 26.2° |
| C18 | O29 | C15 | H1 | 112.0° | 93.1° |
| O29 | C18 | C17 | H2 | 63.9° | 81.3° |
| O29 | C15 | C16 | H1 | 117.7° | 119.3° |
| O29 | C15 | C16 | O31 | 88.1° | 120.5° |
| O29 | C15 | C14 | H12 | 101.7° | 173.1° |
| O29 | C15 | C14 | H13 | 18.1° | 53.0° |
| O29 | C15 | C16 | H14 | 146.2° | 116.8° |
| C15 | O29 | C18 | H15 | 77.2° | 78.8° |
| C15 | C16 | O31 | H14 | 127.9° | 122.7° |
| C15 | C16 | O31 | P32 | 108.9° | 123.8° |
| C15 | C16 | C17 | H2 | 70.3° | 97.4° |
| C16 | C15 | C14 | H12 | 140.7° | 55.0° |
| C16 | C15 | C14 | H13 | 99.5° | 65.1° |
| C16 | O31 | P32 | O33 | 11.0° | 55.1° |
| C16 | O31 | P32 | O34 | 109.1° | 65.0° |
| C16 | O31 | P32 | O35 | 131.2° | 175.0° |
| O31 | C16 | C15 | H1 | 29.6° | 1.2° |
| O31 | C16 | C17 | H2 | 175.1° | 144.0° |
| O31 | P32 | O33 | O34 | 119.8° | 120.1° |
| O31 | P32 | O33 | O35 | 120.0° | 119.9° |
| O31 | P32 | O34 | O35 | 119.6° | 120.0° |
| P32 | O31 | C16 | H14 | 19.0° | 1.0° |
| O31 | P32 | O34 | H42 | 120.1° | 60.0° |
| O31 | P32 | O35 | H43 | 120.2° | 179.9° |
| O33 | P32 | O34 | O35 | 120.4° | 120.0° |
| O33 | P32 | O34 | H42 | 0.0° | 180.0° |
| O33 | P32 | O35 | H43 | 0.0° | 60.0° |
| O34 | P32 | O35 | H43 | 120.3° | 60.0° |
| O35 | P32 | O34 | H42 | 120.4° | 60.0° |
| H1 | C15 | C14 | H12 | 16.3° | 65.9° |
| H1 | C15 | C14 | H13 | 136.1° | 174.0° |
| H1 | C15 | C16 | H14 | 96.1° | 123.9° |
| H2 | C17 | C16 | H14 | 53.5° | 21.4° |
| H2 | C17 | C18 | H15 | 179.0° | 160.1° |
| H2 | C17 | O30 | H41 | 53.8° | 62.2° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H7 | C03 | H8 | H9 | 120.0° | 120.1° |
| H17 | C36 | O62 | H44 | 63.5° | 180.0° |
| H18 | C40 | C41 | H20 | 62.8° | 180.0° |
| H18 | C40 | C41 | H21 | 55.0° | 60.0° |
| H18 | C40 | N39 | H37 | 96.9° | 120.0° |
| H19 | C40 | C41 | H20 | 177.3° | 60.0° |
| H19 | C40 | C41 | H21 | 64.8° | 180.0° |
| H19 | C40 | N39 | H37 | 143.2° | 120.0° |
| H22 | C45 | C46 | H24 | 103.8° | 180.0° |
| H22 | C45 | C46 | H25 | 135.8° | 60.0° |
| H22 | C45 | N44 | H38 | 77.2° | 120.0° |
| H23 | C45 | C46 | H24 | 16.5° | 60.0° |
| H23 | C45 | C46 | H25 | 104.0° | NaN° |
| H23 | C45 | N44 | H38 | 162.5° | 120.0° |
| H26 | C50 | C51 | H28 | 103.5° | NaN° |
| H26 | C50 | C51 | H29 | 136.8° | 60.0° |
| H27 | C50 | C51 | H28 | 137.6° | 60.1° |
| H27 | C50 | C51 | H29 | 17.9° | 180.0° |
| H28 | C51 | C52 | H30 | 18.4° | 180.0° |
| H28 | C51 | C52 | H31 | 139.2° | 60.0° |
| H29 | C51 | C52 | H30 | 101.2° | 60.1° |
| H29 | C51 | C52 | H31 | 19.6° | 180.0° |
| H32 | C55 | C56 | H33 | 0.1° | 0.1° |
