67M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C18 | doub | 1.21Å | 1.26Å | |
| C23 | C21 | sing | 1.53Å | 1.54Å | |
| O19 | C18 | sing | 1.34Å | 1.21Å | |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| C21 | C17 | sing | 1.53Å | 1.54Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| N26 | N27 | doub | 1.29Å | 1.41Å | Aromatic |
| N26 | C25 | sing | 1.34Å | 1.34Å | Aromatic |
| C17 | N16 | sing | 1.46Å | 1.49Å | |
| N27 | N28 | sing | 1.29Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.51Å | |
| C24 | N16 | sing | 1.47Å | 1.51Å | |
| C25 | C29 | doub | 1.35Å | 1.40Å | Aromatic |
| N16 | S13 | sing | 1.66Å | 1.55Å | |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.38Å | Aromatic |
| N28 | C29 | sing | 1.35Å | 1.34Å | Aromatic |
| N28 | C30 | sing | 1.46Å | 1.47Å | |
| C01 | C07 | sing | 1.48Å | 1.50Å | |
| C01 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.36Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | S13 | sing | 1.76Å | 1.64Å | |
| S13 | O14 | doub | 1.42Å | 1.45Å | |
| S13 | O15 | doub | 1.42Å | 1.44Å | |
| C56 | C54 | sing | 1.51Å | 1.51Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C54 | O55 | doub | 1.21Å | 1.22Å | |
| C54 | N53 | sing | 1.35Å | 1.34Å | |
| O52 | C50 | doub | 1.21Å | 1.21Å | |
| N53 | C35 | sing | 1.47Å | 1.46Å | |
| C32 | O33 | sing | 1.43Å | 1.43Å | |
| O33 | C34 | sing | 1.43Å | 1.43Å | |
| C50 | C51 | sing | 1.51Å | 1.48Å | |
| C50 | O49 | sing | 1.34Å | 1.47Å | |
| C35 | C34 | sing | 1.53Å | 1.53Å | |
| C35 | C36 | sing | 1.53Å | 1.54Å | |
| C34 | O39 | sing | 1.43Å | 1.46Å | |
| O49 | C36 | sing | 1.45Å | 1.44Å | |
| C36 | C37 | sing | 1.53Å | 1.56Å | |
| O39 | C38 | sing | 1.43Å | 1.46Å | |
| C37 | C38 | sing | 1.53Å | 1.56Å | |
| C37 | O45 | sing | 1.45Å | 1.45Å | |
| C38 | C40 | sing | 1.53Å | 1.55Å | |
| O45 | C46 | sing | 1.34Å | 1.49Å | |
| C46 | C48 | sing | 1.51Å | 1.52Å | |
| C46 | O47 | doub | 1.21Å | 1.22Å | |
| C40 | O41 | sing | 1.45Å | 1.45Å | |
| O41 | C42 | sing | 1.34Å | 1.48Å | |
| O43 | C42 | doub | 1.21Å | 1.23Å | |
| C42 | C44 | sing | 1.51Å | 1.51Å | |
| C56 | H1 | sing | 1.09Å | 1.10Å | |
| C56 | H2 | sing | 1.09Å | 1.10Å | |
| C56 | H3 | sing | 1.09Å | 1.10Å | |
| N53 | H4 | sing | 0.97Å | 1.00Å | |
| C35 | H5 | sing | 1.09Å | 1.10Å | |
| C36 | H6 | sing | 1.09Å | 1.10Å | |
| C51 | H7 | sing | 1.09Å | 1.10Å | |
| C51 | H8 | sing | 1.09Å | 1.10Å | |
| C51 | H9 | sing | 1.09Å | 1.10Å | |
| C37 | H10 | sing | 1.09Å | 1.10Å | |
| C48 | H11 | sing | 1.09Å | 1.10Å | |
| C48 | H12 | sing | 1.09Å | 1.10Å | |
| C48 | H13 | sing | 1.09Å | 1.10Å | |
| C38 | H14 | sing | 1.09Å | 1.10Å | |
| C40 | H15 | sing | 1.09Å | 1.10Å | |
| C40 | H16 | sing | 1.09Å | 1.10Å | |
| C44 | H17 | sing | 1.09Å | 1.10Å | |
| C44 | H18 | sing | 1.09Å | 1.10Å | |
| C44 | H19 | sing | 1.09Å | 1.10Å | |
| C34 | H20 | sing | 1.09Å | 1.10Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.09Å | 1.10Å | |
| C31 | H24 | sing | 1.09Å | 1.10Å | |
| C30 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H26 | sing | 1.09Å | 1.10Å | |
| C29 | H27 | sing | 1.08Å | 1.08Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| O19 | H38 | sing | 0.97Å | 0.95Å | |
| C09 | H39 | sing | 1.08Å | 1.08Å | |
| C08 | H40 | sing | 1.08Å | 1.08Å | |
| C11 | H41 | sing | 1.08Å | 1.08Å | |
| C12 | H42 | sing | 1.08Å | 1.08Å | |
| C06 | H43 | sing | 1.08Å | 1.08Å | |
| C05 | H44 | sing | 1.08Å | 1.08Å | |
| C04 | H45 | sing | 1.08Å | 1.08Å | |
| C03 | H46 | sing | 1.08Å | 1.08Å | |
| C02 | H47 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C18 | O19 | 116.8° | 120.0° |
| O20 | C18 | C17 | 124.4° | 120.0° |
| C23 | C21 | C17 | 107.5° | 109.4° |
| C23 | C21 | C22 | 109.7° | 109.4° |
| C23 | C21 | H31 | 107.9° | 109.5° |
| C21 | C23 | H32 | 109.5° | 109.5° |
| C21 | C23 | H33 | 109.5° | 109.5° |
| C21 | C23 | H34 | 109.5° | 109.5° |
| O19 | C18 | C17 | 118.7° | 120.0° |
| C18 | O19 | H38 | 109.5° | 117.0° |
| C18 | C17 | C21 | 110.8° | 109.4° |
| C18 | C17 | N16 | 109.0° | 109.5° |
| C18 | C17 | H30 | 106.1° | 109.5° |
| C17 | C21 | C22 | 115.8° | 109.5° |
| C21 | C17 | N16 | 118.0° | 109.5° |
| C21 | C17 | H30 | 105.8° | 109.5° |
| C17 | C21 | H31 | 107.8° | 109.5° |
| C22 | C21 | H31 | 107.9° | 109.5° |
| C21 | C22 | H35 | 109.5° | 109.4° |
| C21 | C22 | H36 | 109.5° | 109.5° |
| C21 | C22 | H37 | 109.5° | 109.5° |
| N27 | N26 | C25 | 109.8° | 108.9° |
| N26 | N27 | N28 | 104.8° | 110.2° |
| N26 | C25 | C24 | 124.3° | 126.7° |
| N26 | C25 | C29 | 107.5° | 106.5° |
| C17 | N16 | C24 | 123.4° | 120.0° |
| C17 | N16 | S13 | 116.2° | 120.0° |
| N16 | C17 | H30 | 106.4° | 109.5° |
| N27 | N28 | C29 | 109.9° | 108.2° |
| N27 | N28 | C30 | 115.3° | 125.8° |
| C25 | C24 | N16 | 112.4° | 109.4° |
| C24 | C25 | C29 | 128.2° | 126.7° |
| C25 | C24 | H28 | 108.7° | 109.5° |
| C25 | C24 | H29 | 108.7° | 109.5° |
| C24 | N16 | S13 | 119.9° | 120.0° |
| N16 | C24 | H28 | 108.8° | 109.5° |
| N16 | C24 | H29 | 108.8° | 109.5° |
| C25 | C29 | N28 | 108.0° | 106.2° |
| C25 | C29 | H27 | 126.0° | 126.9° |
| N16 | S13 | C10 | 104.6° | 107.3° |
| N16 | S13 | O14 | 114.9° | 106.4° |
| N16 | S13 | O15 | 106.1° | 106.4° |
| C06 | C05 | C04 | 120.9° | 120.2° |
| C05 | C06 | C01 | 120.9° | 119.8° |
| C05 | C06 | H43 | 119.6° | 120.1° |
| C06 | C05 | H44 | 119.6° | 119.9° |
| C05 | C04 | C03 | 118.5° | 120.2° |
| C04 | C05 | H44 | 119.5° | 119.9° |
| C05 | C04 | H45 | 120.8° | 119.9° |
| C06 | C01 | C07 | 123.6° | 120.1° |
| C06 | C01 | C02 | 116.7° | 119.8° |
| C01 | C06 | H43 | 119.6° | 120.1° |
| C29 | N28 | C30 | 134.8° | 125.9° |
| N28 | C29 | H27 | 126.0° | 126.9° |
| N28 | C30 | C31 | 107.8° | 109.5° |
| N28 | C30 | H25 | 109.9° | 109.5° |
| N28 | C30 | H26 | 109.9° | 109.5° |
| C07 | C01 | C02 | 119.6° | 120.1° |
| C01 | C07 | C08 | 119.1° | 120.1° |
| C01 | C07 | C12 | 122.3° | 120.2° |
| C01 | C02 | C03 | 122.7° | 119.9° |
| C01 | C02 | H47 | 118.7° | 120.1° |
| C04 | C03 | C02 | 120.3° | 120.1° |
| C03 | C04 | H45 | 120.7° | 119.8° |
| C04 | C03 | H46 | 119.9° | 120.0° |
| C08 | C07 | C12 | 118.5° | 119.7° |
| C07 | C08 | C09 | 120.7° | 119.9° |
| C07 | C08 | H40 | 119.7° | 120.0° |
| C07 | C12 | C11 | 119.9° | 119.9° |
| C07 | C12 | H42 | 120.0° | 120.0° |
| C08 | C09 | C10 | 122.1° | 120.1° |
| C08 | C09 | H39 | 118.9° | 119.9° |
| C09 | C08 | H40 | 119.6° | 120.1° |
| C12 | C11 | C10 | 121.0° | 120.1° |
| C12 | C11 | H41 | 119.5° | 119.9° |
| C11 | C12 | H42 | 120.1° | 120.1° |
| C09 | C10 | C11 | 117.7° | 120.3° |
| C09 | C10 | S13 | 118.9° | 119.8° |
| C10 | C09 | H39 | 119.0° | 120.0° |
| C11 | C10 | S13 | 123.4° | 119.9° |
| C10 | C11 | H41 | 119.5° | 120.0° |
| C10 | S13 | O14 | 111.3° | 106.4° |
| C10 | S13 | O15 | 104.8° | 106.4° |
| O14 | S13 | O15 | 114.2° | 123.1° |
| C56 | C54 | O55 | 119.8° | 120.1° |
| C56 | C54 | N53 | 118.1° | 119.9° |
| C54 | C56 | H1 | 109.5° | 109.5° |
| C54 | C56 | H2 | 109.5° | 109.5° |
| C54 | C56 | H3 | 109.4° | 109.4° |
| C30 | C31 | C32 | 112.6° | 109.4° |
| C30 | C31 | H23 | 108.7° | 109.5° |
| C30 | C31 | H24 | 108.7° | 109.5° |
| C31 | C30 | H25 | 109.9° | 109.5° |
| C31 | C30 | H26 | 109.9° | 109.5° |
| C02 | C03 | H46 | 119.9° | 120.0° |
| C03 | C02 | H47 | 118.7° | 120.0° |
| C31 | C32 | O33 | 110.0° | 109.5° |
| C31 | C32 | H21 | 109.3° | 109.5° |
| C31 | C32 | H22 | 109.3° | 109.5° |
| C32 | C31 | H23 | 108.7° | 109.4° |
| C32 | C31 | H24 | 108.7° | 109.4° |
| O55 | C54 | N53 | 122.1° | 120.0° |
| C54 | N53 | C35 | 124.2° | 120.0° |
| C54 | N53 | H4 | 117.9° | 120.1° |
| O52 | C50 | C51 | 118.7° | 120.0° |
| O52 | C50 | O49 | 120.9° | 120.0° |
| N53 | C35 | C34 | 110.7° | 109.5° |
| N53 | C35 | C36 | 117.5° | 109.5° |
| C35 | N53 | H4 | 117.9° | 120.0° |
| N53 | C35 | H5 | 108.3° | 109.5° |
| C32 | O33 | C34 | 112.0° | 114.0° |
| O33 | C32 | H21 | 109.4° | 109.5° |
| O33 | C32 | H22 | 109.3° | 109.4° |
| O33 | C34 | C35 | 106.8° | 109.5° |
| O33 | C34 | O39 | 115.2° | 109.5° |
| O33 | C34 | H20 | 108.0° | 109.5° |
| C51 | C50 | O49 | 120.4° | 120.0° |
| C50 | C51 | H7 | 109.5° | 109.4° |
| C50 | C51 | H8 | 109.5° | 109.5° |
| C50 | C51 | H9 | 109.4° | 109.4° |
| C50 | O49 | C36 | 114.5° | 117.0° |
| C34 | C35 | C36 | 105.1° | 109.2° |
| C35 | C34 | O39 | 111.9° | 109.4° |
| C34 | C35 | H5 | 107.5° | 109.5° |
| C35 | C34 | H20 | 106.8° | 109.5° |
| C35 | C36 | O49 | 110.9° | 109.5° |
| C35 | C36 | C37 | 104.7° | 109.0° |
| C36 | C35 | H5 | 107.3° | 109.6° |
| C35 | C36 | H6 | 107.5° | 109.6° |
| C34 | O39 | C38 | 116.1° | 114.1° |
| O39 | C34 | H20 | 107.7° | 109.5° |
| O49 | C36 | C37 | 117.4° | 109.5° |
| O49 | C36 | H6 | 108.7° | 109.6° |
| C36 | C37 | C38 | 108.9° | 109.2° |
| C36 | C37 | O45 | 114.9° | 109.6° |
| C37 | C36 | H6 | 107.3° | 109.5° |
| C36 | C37 | H10 | 106.3° | 109.5° |
| O39 | C38 | C37 | 109.8° | 109.4° |
| O39 | C38 | C40 | 110.4° | 109.5° |
| O39 | C38 | H14 | 108.4° | 109.5° |
| C38 | C37 | O45 | 112.4° | 109.5° |
| C37 | C38 | C40 | 113.6° | 109.5° |
| C38 | C37 | H10 | 106.2° | 109.5° |
| C37 | C38 | H14 | 107.2° | 109.4° |
| C37 | O45 | C46 | 120.3° | 117.0° |
| O45 | C37 | H10 | 107.5° | 109.6° |
| C38 | C40 | O41 | 110.5° | 109.5° |
| C40 | C38 | H14 | 107.3° | 109.5° |
| C38 | C40 | H15 | 109.2° | 109.5° |
| C38 | C40 | H16 | 109.2° | 109.5° |
| O45 | C46 | C48 | 126.3° | 120.0° |
| O45 | C46 | O47 | 116.0° | 120.0° |
| C48 | C46 | O47 | 117.8° | 120.0° |
| C46 | C48 | H11 | 109.5° | 109.4° |
| C46 | C48 | H12 | 109.5° | 109.5° |
| C46 | C48 | H13 | 109.5° | 109.4° |
| C40 | O41 | C42 | 128.4° | 117.0° |
| O41 | C40 | H15 | 109.2° | 109.5° |
| O41 | C40 | H16 | 109.2° | 109.5° |
| O41 | C42 | O43 | 116.5° | 120.0° |
| O41 | C42 | C44 | 121.1° | 120.0° |
| O43 | C42 | C44 | 122.3° | 120.0° |
| C42 | C44 | H17 | 109.5° | 109.5° |
| C42 | C44 | H18 | 109.5° | 109.5° |
| C42 | C44 | H19 | 109.5° | 109.4° |
| H1 | C56 | H2 | 109.5° | 109.5° |
| H1 | C56 | H3 | 109.4° | 109.5° |
| H2 | C56 | H3 | 109.5° | 109.5° |
| H7 | C51 | H8 | 109.5° | 109.6° |
| H7 | C51 | H9 | 109.5° | 109.4° |
| H8 | C51 | H9 | 109.5° | 109.5° |
| H11 | C48 | H12 | 109.4° | 109.5° |
| H11 | C48 | H13 | 109.5° | 109.5° |
| H12 | C48 | H13 | 109.5° | 109.5° |
| H15 | C40 | H16 | 109.5° | 109.5° |
| H17 | C44 | H18 | 109.5° | 109.5° |
| H17 | C44 | H19 | 109.4° | 109.5° |
| H18 | C44 | H19 | 109.5° | 109.5° |
| H21 | C32 | H22 | 109.5° | 109.5° |
| H23 | C31 | H24 | 109.5° | 109.5° |
| H25 | C30 | H26 | 109.5° | 109.5° |
| H28 | C24 | H29 | 109.4° | 109.5° |
| H32 | C23 | H33 | 109.4° | 109.4° |
| H32 | C23 | H34 | 109.4° | 109.4° |
| H33 | C23 | H34 | 109.5° | 109.5° |
| H35 | C22 | H36 | 109.5° | 109.5° |
| H35 | C22 | H37 | 109.5° | 109.4° |
| H36 | C22 | H37 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C18 | O19 | C17 | 179.0° | 180.0° |
| O20 | C18 | C17 | C21 | 78.8° | 72.5° |
| O20 | C18 | C17 | N16 | 52.6° | 47.5° |
| O20 | C18 | C17 | H30 | 166.9° | 167.5° |
| O20 | C18 | O19 | H38 | 0.0° | 0.0° |
| C23 | C21 | C17 | C18 | 53.2° | 58.1° |
| C23 | C21 | C17 | C22 | 123.1° | 119.9° |
| C23 | C21 | C17 | H31 | 116.1° | 120.0° |
| C23 | C21 | C22 | H31 | 117.3° | 120.0° |
| C23 | C21 | C17 | N16 | 179.8° | 61.9° |
| C23 | C21 | C17 | H30 | 61.3° | 178.1° |
| C21 | C23 | H32 | H33 | 120.0° | 120.0° |
| C21 | C23 | H32 | H34 | 120.0° | 120.0° |
| C21 | C23 | H33 | H34 | 120.0° | 120.1° |
| C23 | C21 | C22 | H35 | 180.0° | 171.3° |
| C23 | C21 | C22 | H36 | 60.0° | 51.4° |
| C23 | C21 | C22 | H37 | 60.0° | 68.7° |
| O19 | C18 | C17 | C21 | 102.3° | 107.5° |
| O19 | C18 | C17 | N16 | 126.3° | 132.5° |
| O19 | C18 | C17 | H30 | 12.1° | 12.5° |
| C18 | C17 | C21 | N16 | 126.6° | 120.1° |
| C18 | C17 | C21 | H30 | 114.5° | 120.0° |
| C18 | C17 | C21 | C22 | 176.2° | 178.0° |
| C18 | C17 | N16 | H30 | 114.0° | 120.0° |
| C18 | C17 | N16 | C24 | 66.2° | 14.4° |
| C18 | C17 | N16 | S13 | 105.6° | 165.6° |
| C18 | C17 | C21 | H31 | 62.9° | 61.9° |
| C17 | C18 | O19 | H38 | 179.0° | 180.0° |
| C17 | C21 | C22 | H31 | 120.8° | 120.1° |
| C21 | C17 | N16 | H30 | 118.5° | 120.0° |
| C21 | C17 | N16 | C24 | 61.3° | 105.6° |
| C21 | C17 | N16 | S13 | 126.9° | 74.4° |
| C17 | C21 | C23 | H32 | 180.0° | 172.0° |
| C17 | C21 | C23 | H33 | 60.0° | 52.1° |
| C17 | C21 | C23 | H34 | 60.0° | 68.0° |
| C17 | C21 | C22 | H35 | 58.1° | 68.7° |
| C17 | C21 | C22 | H36 | 61.9° | 171.3° |
| C17 | C21 | C22 | H37 | 178.1° | 51.2° |
| C22 | C21 | C17 | N16 | 57.2° | 58.0° |
| C22 | C21 | C17 | H30 | 61.7° | 62.0° |
| C22 | C21 | C23 | H32 | 53.3° | 68.0° |
| C22 | C21 | C23 | H33 | 66.7° | 172.0° |
| C22 | C21 | C23 | H34 | 173.3° | 52.0° |
| C21 | C22 | H35 | H36 | 120.0° | 120.0° |
| C21 | C22 | H35 | H37 | 120.0° | 120.0° |
| C21 | C22 | H36 | H37 | 120.0° | 120.1° |
| N27 | N26 | C25 | C24 | 177.7° | 180.0° |
| N27 | N26 | C25 | C29 | 1.6° | 0.0° |
| N26 | N27 | N28 | C29 | 0.8° | 0.0° |
| N26 | N27 | N28 | C30 | 179.5° | 179.7° |
| C25 | N26 | N27 | N28 | 1.5° | 0.0° |
| N26 | C25 | C24 | C29 | 179.2° | 180.0° |
| N26 | C25 | C24 | N16 | 92.8° | 82.0° |
| N26 | C25 | C29 | N28 | 1.1° | 0.0° |
| N26 | C25 | C29 | H27 | 178.9° | 179.8° |
| N26 | C25 | C24 | H28 | 146.7° | 38.0° |
| N26 | C25 | C24 | H29 | 27.6° | 158.0° |
| C17 | N16 | C24 | C25 | 97.0° | 90.2° |
| C17 | N16 | C24 | S13 | 171.5° | 179.9° |
| C17 | N16 | S13 | C10 | 81.4° | 115.6° |
| C17 | N16 | S13 | O14 | 41.0° | 2.1° |
| C17 | N16 | S13 | O15 | 168.2° | 130.8° |
| C17 | N16 | C24 | H28 | 142.6° | 149.8° |
| C17 | N16 | C24 | H29 | 23.4° | 29.8° |
| N16 | C17 | C21 | H31 | 63.7° | 178.1° |
| N27 | N28 | C29 | C25 | 0.1° | 0.0° |
| N27 | N28 | C29 | C30 | 179.6° | 179.7° |
| N27 | N28 | C30 | C31 | 116.3° | 54.7° |
| N27 | N28 | C30 | H25 | 3.4° | 174.7° |
| N27 | N28 | C30 | H26 | 124.0° | 65.3° |
| N27 | N28 | C29 | H27 | 179.9° | 179.8° |
| C25 | C24 | N16 | H28 | 120.4° | 120.0° |
| C25 | C24 | N16 | H29 | 120.4° | 120.0° |
| C25 | C24 | N16 | S13 | 91.5° | 89.9° |
| C24 | C25 | C29 | N28 | 178.2° | 180.0° |
| C24 | C25 | C29 | H27 | 1.8° | 0.2° |
| C25 | C24 | H28 | H29 | 118.6° | 120.0° |
| N16 | C24 | C25 | C29 | 86.4° | 98.0° |
| C24 | N16 | S13 | C10 | 90.7° | 64.3° |
| C24 | N16 | S13 | O14 | 146.9° | 177.9° |
| C24 | N16 | S13 | O15 | 19.7° | 49.2° |
| N16 | C24 | H28 | H29 | 118.7° | 120.0° |
| C24 | N16 | C17 | H30 | 179.8° | 134.4° |
| C25 | C29 | N28 | H27 | 180.0° | 179.8° |
| C25 | C29 | N28 | C30 | 179.5° | 179.7° |
| C29 | C25 | C24 | H28 | 34.1° | 142.0° |
| C29 | C25 | C24 | H29 | 153.2° | 22.0° |
| N16 | S13 | C10 | C09 | 76.9° | 90.0° |
| N16 | S13 | C10 | C11 | 104.2° | 90.2° |
| N16 | S13 | C10 | O14 | 124.6° | 113.6° |
| N16 | S13 | C10 | O15 | 111.4° | 113.6° |
| N16 | S13 | O14 | O15 | 122.9° | 122.9° |
| S13 | N16 | C24 | H28 | 28.9° | 30.1° |
| S13 | N16 | C24 | H29 | 148.1° | 150.2° |
| S13 | N16 | C17 | H30 | 8.4° | 45.6° |
| C06 | C05 | C04 | H44 | 180.0° | 180.0° |
| C05 | C06 | C01 | H43 | 180.0° | 179.9° |
| C05 | C06 | C01 | C07 | 179.7° | 180.0° |
| C05 | C06 | C01 | C02 | 3.8° | 0.4° |
| C06 | C05 | C04 | C03 | 1.2° | 0.1° |
| C06 | C05 | C04 | H45 | 178.8° | 180.0° |
| C04 | C05 | C06 | C01 | 3.6° | 0.1° |
| C05 | C04 | C03 | H45 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.8° | 0.3° |
| C04 | C05 | C06 | H43 | 176.3° | 180.0° |
| C05 | C04 | C03 | H46 | 179.2° | 180.0° |
| C06 | C01 | C07 | C02 | 175.8° | 179.6° |
| C06 | C01 | C07 | C08 | 34.7° | 0.3° |
| C06 | C01 | C07 | C12 | 148.0° | 179.4° |
| C06 | C01 | C02 | C03 | 1.8° | 0.6° |
| C01 | C06 | C05 | H44 | 176.4° | 180.0° |
| C06 | C01 | C02 | H47 | 178.2° | 179.6° |
| C29 | N28 | C30 | C31 | 63.3° | 125.0° |
| C29 | N28 | C30 | H25 | 177.0° | 5.0° |
| C29 | N28 | C30 | H26 | 56.4° | 115.0° |
| N28 | C30 | C31 | H25 | 119.7° | 120.0° |
| N28 | C30 | C31 | H26 | 119.7° | 120.0° |
| N28 | C30 | C31 | C32 | 131.7° | 180.0° |
| N28 | C30 | C31 | H23 | 11.3° | 60.1° |
| N28 | C30 | C31 | H24 | 107.8° | 60.0° |
| N28 | C30 | H25 | H26 | 120.7° | 120.0° |
| C30 | N28 | C29 | H27 | 0.5° | 0.0° |
| C01 | C07 | C08 | C12 | 177.3° | 179.7° |
| C01 | C07 | C08 | C09 | 176.7° | 180.0° |
| C01 | C07 | C12 | C11 | 176.8° | 179.9° |
| C07 | C01 | C02 | C03 | 177.9° | 179.7° |
| C01 | C07 | C08 | H40 | 3.3° | 0.0° |
| C01 | C07 | C12 | H42 | 3.2° | 0.1° |
| C07 | C01 | C06 | H43 | 0.2° | 0.1° |
| C07 | C01 | C02 | H47 | 2.1° | 0.0° |
| C01 | C02 | C03 | C04 | 0.5° | 0.6° |
| C02 | C01 | C07 | C08 | 141.1° | 180.0° |
| C02 | C01 | C07 | C12 | 36.1° | 0.2° |
| C01 | C02 | C03 | H47 | 180.0° | 179.7° |
| C02 | C01 | C06 | H43 | 176.2° | 179.7° |
| C01 | C02 | C03 | H46 | 179.5° | 179.7° |
| C04 | C03 | C02 | H46 | 180.0° | 179.7° |
| C03 | C04 | C05 | H44 | 178.8° | 180.0° |
| C04 | C03 | C02 | H47 | 179.5° | 179.7° |
| C07 | C08 | C09 | H40 | 180.0° | 180.0° |
| C08 | C07 | C12 | C11 | 0.5° | 0.3° |
| C07 | C08 | C09 | C10 | 1.1° | 0.0° |
| C07 | C08 | C09 | H39 | 178.9° | 180.0° |
| C08 | C07 | C12 | H42 | 179.5° | 179.8° |
| C12 | C07 | C08 | C09 | 0.6° | 0.3° |
| C07 | C12 | C11 | H42 | 180.0° | 179.9° |
| C07 | C12 | C11 | C10 | 0.8° | 0.1° |
| C12 | C07 | C08 | H40 | 179.4° | 179.7° |
| C07 | C12 | C11 | H41 | 179.2° | 180.0° |
| C08 | C09 | C10 | H39 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 1.3° | 0.2° |
| C08 | C09 | C10 | S13 | 179.7° | 180.0° |
| C12 | C11 | C10 | C09 | 1.2° | 0.2° |
| C12 | C11 | C10 | H41 | 180.0° | 179.9° |
| C12 | C11 | C10 | S13 | 179.9° | 180.0° |
| C09 | C10 | C11 | S13 | 178.9° | 179.8° |
| C09 | C10 | S13 | O14 | 158.5° | 23.6° |
| C09 | C10 | S13 | O15 | 34.5° | 156.5° |
| C10 | C09 | C08 | H40 | 178.9° | 180.0° |
| C09 | C10 | C11 | H41 | 178.8° | 179.8° |
| C11 | C10 | S13 | O14 | 20.4° | 156.2° |
| C11 | C10 | S13 | O15 | 144.4° | 23.3° |
| C11 | C10 | C09 | H39 | 178.7° | 179.7° |
| C10 | C11 | C12 | H42 | 179.2° | 180.0° |
| C10 | S13 | O14 | O15 | 118.4° | 122.9° |
| S13 | C10 | C09 | H39 | 0.3° | 0.1° |
| S13 | C10 | C11 | H41 | 0.1° | 0.0° |
| C56 | C54 | O55 | N53 | 179.6° | 179.7° |
| C56 | C54 | N53 | C35 | 171.9° | 179.7° |
| C54 | C56 | H1 | H2 | 120.0° | 120.0° |
| C54 | C56 | H1 | H3 | 120.0° | 119.9° |
| C54 | C56 | H2 | H3 | 120.0° | 119.9° |
| C56 | C54 | N53 | H4 | 8.1° | 0.3° |
| C30 | C31 | C32 | H23 | 120.5° | 120.0° |
| C30 | C31 | C32 | H24 | 120.5° | 120.0° |
| C30 | C31 | C32 | O33 | 79.8° | 180.0° |
| C30 | C31 | C32 | H21 | 160.0° | 60.0° |
| C30 | C31 | C32 | H22 | 40.2° | 60.0° |
| C30 | C31 | H23 | H24 | 118.6° | 120.1° |
| C31 | C30 | H25 | H26 | 120.8° | 120.0° |
| C02 | C03 | C04 | H45 | 179.2° | 179.7° |
| C31 | C32 | O33 | H21 | 120.1° | 120.0° |
| C31 | C32 | O33 | H22 | 120.1° | 120.0° |
| C31 | C32 | O33 | C34 | 159.8° | 180.0° |
| C31 | C32 | H21 | H22 | 119.7° | 120.0° |
| C32 | C31 | H23 | H24 | 118.6° | 120.0° |
| C32 | C31 | C30 | H25 | 108.6° | 60.0° |
| C32 | C31 | C30 | H26 | 12.0° | 60.0° |
| O55 | C54 | N53 | C35 | 8.4° | 0.0° |
| O55 | C54 | C56 | H1 | 0.0° | 90.0° |
| O55 | C54 | C56 | H2 | 120.0° | 150.0° |
| O55 | C54 | C56 | H3 | 120.0° | 30.0° |
| O55 | C54 | N53 | H4 | 171.6° | 180.0° |
| C54 | N53 | C35 | H4 | 180.0° | 180.0° |
| C54 | N53 | C35 | C34 | 155.8° | 85.0° |
| C54 | N53 | C35 | C36 | 83.5° | 155.3° |
| N53 | C54 | C56 | H1 | 179.7° | 89.7° |
| N53 | C54 | C56 | H2 | 59.7° | 30.3° |
| N53 | C54 | C56 | H3 | 60.4° | 150.3° |
| C54 | N53 | C35 | H5 | 38.2° | 35.1° |
| O52 | C50 | C51 | O49 | 179.9° | 180.0° |
| O52 | C50 | O49 | C36 | 82.7° | 0.0° |
| O52 | C50 | C51 | H7 | 0.0° | 90.1° |
| O52 | C50 | C51 | H8 | 120.0° | 30.0° |
| O52 | C50 | C51 | H9 | 120.0° | 150.0° |
| N53 | C35 | C34 | O33 | 42.7° | 62.6° |
| N53 | C35 | C34 | C36 | 127.8° | 119.9° |
| N53 | C35 | C34 | H5 | 118.1° | 120.1° |
| N53 | C35 | C36 | H5 | 122.2° | 120.2° |
| N53 | C35 | C34 | O39 | 169.6° | 177.5° |
| N53 | C35 | C36 | O49 | 40.6° | 63.3° |
| N53 | C35 | C36 | C37 | 168.1° | 176.9° |
| N53 | C35 | C36 | H6 | 78.1° | 57.0° |
| N53 | C35 | C34 | H20 | 72.7° | 57.5° |
| C32 | O33 | C34 | C35 | 139.3° | 175.0° |
| C32 | O33 | C34 | O39 | 95.8° | 65.1° |
| C32 | O33 | C34 | H20 | 24.7° | 55.0° |
| O33 | C32 | H21 | H22 | 119.8° | 120.0° |
| O33 | C32 | C31 | H23 | 40.6° | 60.0° |
| O33 | C32 | C31 | H24 | 159.7° | 60.0° |
| O33 | C34 | C35 | O39 | 126.9° | 119.9° |
| O33 | C34 | C35 | H20 | 115.4° | 120.1° |
| O33 | C34 | C35 | C36 | 170.5° | 177.6° |
| O33 | C34 | O39 | H20 | 120.7° | 120.1° |
| O33 | C34 | O39 | C38 | 176.1° | 178.9° |
| O33 | C34 | C35 | H5 | 75.4° | 57.6° |
| C34 | O33 | C32 | H21 | 80.1° | 59.9° |
| C34 | O33 | C32 | H22 | 39.8° | 60.0° |
| C51 | C50 | O49 | C36 | 97.4° | 180.0° |
| C50 | C51 | H7 | H8 | 120.0° | 120.0° |
| C50 | C51 | H7 | H9 | 120.0° | 119.9° |
| C50 | C51 | H8 | H9 | 120.0° | 120.0° |
| C50 | O49 | C36 | C35 | 89.0° | 150.0° |
| C50 | O49 | C36 | C37 | 150.8° | 90.4° |
| C50 | O49 | C36 | H6 | 29.0° | 29.8° |
| O49 | C50 | C51 | H7 | 179.9° | 89.9° |
| O49 | C50 | C51 | H8 | 59.9° | 150.0° |
| O49 | C50 | C51 | H9 | 60.1° | 29.9° |
| C34 | C35 | C36 | H5 | 114.2° | 120.0° |
| C35 | C34 | O39 | H20 | 117.1° | 120.0° |
| C34 | C35 | C36 | O49 | 164.2° | 176.8° |
| C34 | C35 | C36 | C37 | 68.3° | 57.0° |
| C35 | C34 | O39 | C38 | 53.9° | 61.2° |
| C34 | C35 | N53 | H4 | 24.2° | 95.0° |
| C34 | C35 | C36 | H6 | 45.5° | 62.8° |
| C36 | C35 | C34 | O39 | 62.6° | 57.6° |
| C35 | C36 | O49 | C37 | 120.2° | 119.5° |
| C35 | C36 | O49 | H6 | 117.9° | 120.3° |
| C35 | C36 | C37 | H6 | 114.0° | 119.9° |
| C35 | C36 | C37 | C38 | 66.4° | 57.0° |
| C35 | C36 | C37 | O45 | 166.5° | 176.9° |
| C36 | C35 | N53 | H4 | 96.5° | 24.7° |
| C35 | C36 | C37 | H10 | 47.7° | 62.9° |
| C36 | C35 | C34 | H20 | 55.1° | 62.4° |
| C34 | O39 | C38 | C37 | 48.5° | 61.1° |
| C34 | O39 | C38 | C40 | 174.4° | 178.8° |
| O39 | C34 | C35 | H5 | 51.5° | 62.4° |
| C34 | O39 | C38 | H14 | 68.3° | 58.8° |
| O49 | C36 | C37 | H6 | 122.6° | 120.3° |
| O49 | C36 | C37 | C38 | 170.2° | 176.8° |
| O49 | C36 | C37 | O45 | 43.1° | 63.3° |
| O49 | C36 | C35 | H5 | 81.6° | 56.9° |
| O49 | C36 | C37 | H10 | 75.7° | 56.9° |
| C36 | C37 | C38 | O39 | 54.8° | 57.6° |
| C36 | C37 | C38 | O45 | 128.6° | 120.0° |
| C36 | C37 | C38 | H10 | 114.1° | 119.9° |
| C36 | C37 | O45 | H10 | 118.1° | 120.1° |
| C36 | C37 | C38 | C40 | 179.0° | 177.6° |
| C36 | C37 | O45 | C46 | 100.4° | 150.0° |
| C37 | C36 | C35 | H5 | 45.9° | 63.0° |
| C36 | C37 | C38 | H14 | 62.7° | 62.4° |
| O39 | C38 | C37 | C40 | 124.2° | 120.0° |
| O39 | C38 | C37 | H14 | 117.5° | 119.9° |
| O39 | C38 | C37 | O45 | 176.6° | 177.5° |
| O39 | C38 | C40 | H14 | 117.9° | 120.1° |
| O39 | C38 | C40 | O41 | 55.7° | 65.1° |
| O39 | C38 | C37 | H10 | 59.3° | 62.3° |
| O39 | C38 | C40 | H15 | 64.4° | 175.0° |
| O39 | C38 | C40 | H16 | 175.9° | 54.9° |
| C38 | O39 | C34 | H20 | 63.3° | 58.8° |
| C38 | C37 | O45 | H10 | 116.5° | 120.1° |
| C37 | C38 | C40 | H14 | 118.3° | 120.0° |
| C38 | C37 | O45 | C46 | 134.2° | 90.3° |
| C37 | C38 | C40 | O41 | 68.1° | 175.0° |
| C38 | C37 | C36 | H6 | 47.6° | 62.9° |
| C37 | C38 | C40 | H15 | 171.8° | 55.0° |
| C37 | C38 | C40 | H16 | 52.1° | 65.0° |
| O45 | C37 | C38 | C40 | 52.4° | 62.5° |
| C37 | O45 | C46 | C48 | 32.8° | 180.0° |
| C37 | O45 | C46 | O47 | 148.6° | 0.1° |
| O45 | C37 | C36 | H6 | 79.5° | 57.0° |
| O45 | C37 | C38 | H14 | 65.9° | 57.6° |
| C38 | C40 | O41 | H15 | 120.2° | 120.0° |
| C38 | C40 | O41 | H16 | 120.2° | 120.0° |
| C38 | C40 | O41 | C42 | 144.9° | 180.0° |
| C40 | C38 | C37 | H10 | 64.9° | 57.7° |
| C38 | C40 | H15 | H16 | 119.5° | 120.0° |
| O45 | C46 | C48 | O47 | 178.6° | 179.9° |
| C46 | O45 | C37 | H10 | 17.6° | 29.8° |
| O45 | C46 | C48 | H11 | 178.6° | 0.0° |
| O45 | C46 | C48 | H12 | 61.4° | 120.0° |
| O45 | C46 | C48 | H13 | 58.6° | 120.0° |
| C46 | C48 | H11 | H12 | 120.0° | 120.0° |
| C46 | C48 | H11 | H13 | 120.0° | 120.0° |
| C46 | C48 | H12 | H13 | 120.0° | 120.0° |
| O47 | C46 | C48 | H11 | 0.0° | 180.0° |
| O47 | C46 | C48 | H12 | 120.0° | 60.0° |
| O47 | C46 | C48 | H13 | 120.0° | 60.0° |
| C40 | O41 | C42 | O43 | 142.7° | 0.1° |
| C40 | O41 | C42 | C44 | 40.1° | 180.0° |
| O41 | C40 | C38 | H14 | 173.7° | 55.0° |
| O41 | C40 | H15 | H16 | 119.5° | 120.0° |
| O41 | C42 | O43 | C44 | 177.1° | 179.9° |
| C42 | O41 | C40 | H15 | 94.9° | 60.0° |
| C42 | O41 | C40 | H16 | 24.8° | 60.0° |
| O41 | C42 | C44 | H17 | 177.0° | 60.0° |
| O41 | C42 | C44 | H18 | 57.0° | 179.9° |
| O41 | C42 | C44 | H19 | 63.0° | 60.0° |
| O43 | C42 | C44 | H17 | 0.0° | 119.9° |
| O43 | C42 | C44 | H18 | 120.0° | 0.0° |
| O43 | C42 | C44 | H19 | 120.0° | 120.1° |
| C42 | C44 | H17 | H18 | 120.0° | 120.0° |
| C42 | C44 | H17 | H19 | 120.0° | 120.0° |
| C42 | C44 | H18 | H19 | 120.0° | 120.0° |
| H1 | C56 | H2 | H3 | 120.0° | 120.0° |
| H4 | N53 | C35 | H5 | 141.8° | 144.9° |
| H5 | C35 | C36 | H6 | 159.7° | 177.2° |
| H5 | C35 | C34 | H20 | 169.2° | 177.6° |
| H6 | C36 | C37 | H10 | 161.7° | 177.2° |
| H7 | C51 | H8 | H9 | 120.0° | 120.0° |
| H10 | C37 | C38 | H14 | 176.7° | 177.7° |
| H11 | C48 | H12 | H13 | 120.0° | 120.1° |
| H14 | C38 | C40 | H15 | 53.5° | 65.0° |
| H14 | C38 | C40 | H16 | 66.2° | 175.0° |
| H17 | C44 | H18 | H19 | 119.9° | 120.0° |
| H21 | C32 | C31 | H23 | 79.5° | 180.0° |
| H21 | C32 | C31 | H24 | 39.6° | 60.0° |
| H22 | C32 | C31 | H23 | 160.7° | 60.0° |
| H22 | C32 | C31 | H24 | 80.2° | 180.0° |
| H23 | C31 | C30 | H25 | 131.0° | 180.0° |
| H23 | C31 | C30 | H26 | 108.5° | 60.0° |
| H24 | C31 | C30 | H25 | 11.9° | 60.0° |
| H24 | C31 | C30 | H26 | 132.5° | 180.0° |
| H30 | C17 | C21 | H31 | 177.4° | 58.1° |
| H31 | C21 | C23 | H32 | 63.9° | 52.0° |
| H31 | C21 | C23 | H33 | 176.1° | 67.9° |
| H31 | C21 | C23 | H34 | 56.0° | 172.0° |
| H31 | C21 | C22 | H35 | 62.8° | 51.4° |
| H31 | C21 | C22 | H36 | 177.2° | 68.6° |
| H31 | C21 | C22 | H37 | 57.3° | 171.3° |
| H32 | C23 | H33 | H34 | 120.0° | 119.9° |
| H35 | C22 | H36 | H37 | 120.0° | 120.0° |
| H39 | C09 | C08 | H40 | 1.1° | 0.0° |
| H41 | C11 | C12 | H42 | 0.8° | 0.1° |
| H43 | C06 | C05 | H44 | 3.7° | 0.1° |
| H44 | C05 | C04 | H45 | 1.2° | 0.1° |
| H45 | C04 | C03 | H46 | 0.8° | 0.1° |
| H46 | C03 | C02 | H47 | 0.6° | 0.0° |
