BEE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C31 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C48 | sing | 1.48Å | 1.53Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.44Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C13 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.39Å | 1.44Å | Aromatic |
| C10 | C52 | sing | 1.48Å | 1.52Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | O14 | sing | 1.43Å | 1.46Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| O14 | C15 | sing | 1.43Å | 1.45Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C34 | sing | 1.51Å | 1.47Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.50Å | |
| C16 | O33 | sing | 1.43Å | 1.47Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C17 | O32 | sing | 1.43Å | 1.44Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | O30 | sing | 1.43Å | 1.48Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | O20 | doub | 1.21Å | 1.23Å | |
| C19 | N21 | sing | 1.35Å | 1.34Å | |
| N21 | C22 | sing | 1.47Å | 1.49Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.53Å | 1.58Å | |
| C22 | C26 | sing | 1.51Å | 1.51Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.57Å | |
| C23 | C25 | sing | 1.53Å | 1.56Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C26 | O27 | doub | 1.21Å | 1.26Å | |
| C26 | N28 | sing | 1.35Å | 1.38Å | |
| N28 | C29 | sing | 1.47Å | 1.44Å | |
| N28 | H28 | sing | 0.97Å | 1.00Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| O30 | C31 | sing | 1.43Å | 1.47Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| O32 | H32 | sing | 0.97Å | 0.95Å | |
| O33 | H33 | sing | 0.97Å | 0.95Å | |
| C34 | O35 | doub | 1.21Å | 1.23Å | |
| C34 | N36 | sing | 1.35Å | 1.35Å | |
| N36 | C37 | sing | 1.46Å | 1.44Å | |
| N36 | H36 | sing | 0.97Å | 1.00Å | |
| C37 | C38 | sing | 1.53Å | 1.58Å | |
| C37 | C41 | sing | 1.51Å | 1.51Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.53Å | 1.58Å | |
| C38 | C40 | sing | 1.53Å | 1.57Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C39 | H393 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H403 | sing | 1.09Å | 1.10Å | |
| C41 | O42 | doub | 1.21Å | 1.27Å | |
| C41 | N43 | sing | 1.35Å | 1.35Å | |
| N43 | C44 | sing | 1.46Å | 1.46Å | |
| N43 | H43 | sing | 0.97Å | 1.00Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C44 | H443 | sing | 1.09Å | 1.10Å | |
| S45 | C46 | sing | 1.79Å | 1.78Å | Aromatic |
| S45 | C49 | sing | 1.78Å | 1.78Å | Aromatic |
| C46 | C47 | doub | 1.35Å | 1.33Å | Aromatic |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C47 | C48 | sing | 1.39Å | 1.47Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | doub | 1.37Å | 1.34Å | Aromatic |
| C49 | H49 | sing | 1.08Å | 1.08Å | |
| S50 | C51 | sing | 1.79Å | 1.77Å | Aromatic |
| S50 | C54 | sing | 1.79Å | 1.78Å | Aromatic |
| C51 | C52 | doub | 1.37Å | 1.34Å | Aromatic |
| C51 | H51 | sing | 1.08Å | 1.08Å | |
| C52 | C53 | sing | 1.39Å | 1.48Å | Aromatic |
| C53 | C54 | doub | 1.35Å | 1.33Å | Aromatic |
| C53 | H53 | sing | 1.08Å | 1.08Å | |
| C54 | H54 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.9° | 120.3° |
| C2 | C1 | C31 | 120.2° | 119.9° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C6 | C1 | C31 | 120.0° | 119.8° |
| C1 | C6 | C5 | 120.1° | 120.1° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C1 | C31 | O30 | 112.5° | 109.4° |
| C1 | C31 | H311 | 107.8° | 109.4° |
| C1 | C31 | H312 | 108.5° | 109.5° |
| C3 | C2 | H2 | 119.9° | 119.9° |
| C2 | C3 | C4 | 119.5° | 119.8° |
| C2 | C3 | H3 | 120.2° | 120.1° |
| C4 | C3 | H3 | 120.2° | 120.1° |
| C3 | C4 | C5 | 120.1° | 119.7° |
| C3 | C4 | C48 | 120.2° | 120.1° |
| C5 | C4 | C48 | 119.7° | 120.2° |
| C4 | C5 | C6 | 120.1° | 119.9° |
| C4 | C5 | H5 | 119.9° | 120.1° |
| C4 | C48 | C47 | 123.8° | 120.7° |
| C4 | C48 | C49 | 124.3° | 120.8° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C8 | C7 | C12 | 120.6° | 120.3° |
| C8 | C7 | C13 | 119.7° | 119.9° |
| C7 | C8 | C9 | 120.5° | 120.1° |
| C7 | C8 | H8 | 119.7° | 119.9° |
| C12 | C7 | C13 | 119.7° | 119.9° |
| C7 | C12 | C11 | 119.0° | 120.1° |
| C7 | C12 | H12 | 120.5° | 119.9° |
| C7 | C13 | O14 | 110.5° | 109.4° |
| C7 | C13 | H131 | 108.9° | 109.5° |
| C7 | C13 | H132 | 109.1° | 109.5° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | C10 | 118.9° | 119.9° |
| C8 | C9 | H9 | 120.6° | 120.0° |
| C10 | C9 | H9 | 120.6° | 120.1° |
| C9 | C10 | C11 | 120.6° | 119.7° |
| C9 | C10 | C52 | 119.5° | 120.1° |
| C11 | C10 | C52 | 119.9° | 120.1° |
| C10 | C11 | C12 | 120.4° | 119.9° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C10 | C52 | C51 | 123.9° | 120.7° |
| C10 | C52 | C53 | 124.0° | 120.8° |
| C12 | C11 | H11 | 119.8° | 120.1° |
| C11 | C12 | H12 | 120.5° | 120.0° |
| O14 | C13 | H131 | 108.9° | 109.4° |
| O14 | C13 | H132 | 109.1° | 109.5° |
| C13 | O14 | C15 | 114.1° | 106.8° |
| H131 | C13 | H132 | 110.3° | 109.5° |
| O14 | C15 | C16 | 108.4° | 109.5° |
| O14 | C15 | C34 | 114.6° | 109.5° |
| O14 | C15 | H15 | 106.2° | 109.5° |
| C16 | C15 | C34 | 108.0° | 109.5° |
| C16 | C15 | H15 | 113.1° | 109.5° |
| C15 | C16 | C17 | 112.0° | 109.5° |
| C15 | C16 | O33 | 109.5° | 109.4° |
| C15 | C16 | H16 | 108.4° | 109.5° |
| C34 | C15 | H15 | 106.7° | 109.5° |
| C15 | C34 | O35 | 118.0° | 120.0° |
| C15 | C34 | N36 | 117.4° | 120.0° |
| C17 | C16 | O33 | 111.5° | 109.5° |
| C17 | C16 | H16 | 106.2° | 109.5° |
| C16 | C17 | C18 | 111.2° | 109.5° |
| C16 | C17 | O32 | 106.0° | 109.5° |
| C16 | C17 | H17 | 112.6° | 109.5° |
| O33 | C16 | H16 | 109.0° | 109.5° |
| C16 | O33 | H33 | 109.5° | 106.8° |
| C18 | C17 | O32 | 114.9° | 109.5° |
| C18 | C17 | H17 | 103.4° | 109.5° |
| C17 | C18 | C19 | 110.7° | 109.5° |
| C17 | C18 | O30 | 110.3° | 109.5° |
| C17 | C18 | H18 | 108.0° | 109.4° |
| O32 | C17 | H17 | 108.8° | 109.4° |
| C17 | O32 | H32 | 109.5° | 106.8° |
| C19 | C18 | O30 | 109.3° | 109.5° |
| C19 | C18 | H18 | 109.1° | 109.5° |
| C18 | C19 | O20 | 118.5° | 120.0° |
| C18 | C19 | N21 | 118.2° | 120.0° |
| O30 | C18 | H18 | 109.5° | 109.5° |
| C18 | O30 | C31 | 115.0° | 106.8° |
| O20 | C19 | N21 | 123.4° | 120.0° |
| C19 | N21 | C22 | 125.0° | 120.0° |
| C19 | N21 | H21 | 117.5° | 120.1° |
| C22 | N21 | H21 | 117.5° | 120.0° |
| N21 | C22 | C23 | 111.1° | 109.5° |
| N21 | C22 | C26 | 105.2° | 109.4° |
| N21 | C22 | H22 | 111.1° | 109.4° |
| C23 | C22 | C26 | 109.1° | 109.5° |
| C23 | C22 | H22 | 107.3° | 109.5° |
| C22 | C23 | C24 | 112.6° | 109.5° |
| C22 | C23 | C25 | 113.7° | 109.5° |
| C22 | C23 | H23 | 103.6° | 109.4° |
| C26 | C22 | H22 | 113.0° | 109.5° |
| C22 | C26 | O27 | 119.1° | 120.0° |
| C22 | C26 | N28 | 115.7° | 120.0° |
| C24 | C23 | C25 | 107.7° | 109.5° |
| C24 | C23 | H23 | 110.1° | 109.4° |
| C23 | C24 | H241 | 109.4° | 109.5° |
| C23 | C24 | H242 | 109.4° | 109.5° |
| C23 | C24 | H243 | 109.5° | 109.5° |
| C25 | C23 | H23 | 109.0° | 109.5° |
| C23 | C25 | H251 | 109.5° | 109.5° |
| C23 | C25 | H252 | 109.5° | 109.5° |
| C23 | C25 | H253 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.4° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.4° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.4° |
| H251 | C25 | H253 | 109.4° | 109.5° |
| H252 | C25 | H253 | 109.4° | 109.4° |
| O27 | C26 | N28 | 125.1° | 120.0° |
| C26 | N28 | C29 | 117.7° | 120.0° |
| C26 | N28 | H28 | 121.1° | 120.0° |
| C29 | N28 | H28 | 121.1° | 119.9° |
| N28 | C29 | H291 | 109.4° | 109.5° |
| N28 | C29 | H292 | 109.5° | 109.4° |
| N28 | C29 | H293 | 109.5° | 109.4° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.4° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.5° |
| O30 | C31 | H311 | 107.8° | 109.5° |
| O30 | C31 | H312 | 108.5° | 109.5° |
| H311 | C31 | H312 | 111.9° | 109.5° |
| O35 | C34 | N36 | 124.5° | 120.0° |
| C34 | N36 | C37 | 123.0° | 120.0° |
| C34 | N36 | H36 | 118.5° | 120.0° |
| C37 | N36 | H36 | 118.5° | 120.0° |
| N36 | C37 | C38 | 110.1° | 109.5° |
| N36 | C37 | C41 | 105.5° | 109.5° |
| N36 | C37 | H37 | 111.7° | 109.5° |
| C38 | C37 | C41 | 109.5° | 109.5° |
| C38 | C37 | H37 | 107.9° | 109.5° |
| C37 | C38 | C39 | 113.4° | 109.5° |
| C37 | C38 | C40 | 112.2° | 109.5° |
| C37 | C38 | H38 | 104.6° | 109.5° |
| C41 | C37 | H37 | 112.2° | 109.5° |
| C37 | C41 | O42 | 119.8° | 120.0° |
| C37 | C41 | N43 | 114.8° | 120.0° |
| C39 | C38 | C40 | 109.1° | 109.5° |
| C39 | C38 | H38 | 108.0° | 109.5° |
| C38 | C39 | H391 | 109.5° | 109.5° |
| C38 | C39 | H392 | 109.5° | 109.4° |
| C38 | C39 | H393 | 109.5° | 109.4° |
| C40 | C38 | H38 | 109.3° | 109.4° |
| C38 | C40 | H401 | 109.4° | 109.5° |
| C38 | C40 | H402 | 109.4° | 109.5° |
| C38 | C40 | H403 | 109.5° | 109.5° |
| H391 | C39 | H392 | 109.5° | 109.5° |
| H391 | C39 | H393 | 109.4° | 109.5° |
| H392 | C39 | H393 | 109.5° | 109.4° |
| H401 | C40 | H402 | 109.5° | 109.5° |
| H401 | C40 | H403 | 109.5° | 109.4° |
| H402 | C40 | H403 | 109.5° | 109.4° |
| O42 | C41 | N43 | 125.4° | 120.0° |
| C41 | N43 | C44 | 116.9° | 120.0° |
| C41 | N43 | H43 | 121.6° | 120.0° |
| C44 | N43 | H43 | 121.5° | 120.0° |
| N43 | C44 | H441 | 109.5° | 109.5° |
| N43 | C44 | H442 | 109.5° | 109.5° |
| N43 | C44 | H443 | 109.5° | 109.5° |
| H441 | C44 | H442 | 109.5° | 109.5° |
| H441 | C44 | H443 | 109.5° | 109.4° |
| H442 | C44 | H443 | 109.4° | 109.5° |
| C46 | S45 | C49 | 88.8° | 98.3° |
| S45 | C46 | C47 | 113.1° | 102.2° |
| S45 | C46 | H46 | 123.5° | 128.9° |
| S45 | C49 | C48 | 113.4° | 101.9° |
| S45 | C49 | H49 | 123.3° | 129.0° |
| C47 | C46 | H46 | 123.4° | 128.9° |
| C46 | C47 | C48 | 112.7° | 119.0° |
| C46 | C47 | H47 | 123.6° | 120.5° |
| C48 | C47 | H47 | 123.6° | 120.5° |
| C47 | C48 | C49 | 112.0° | 118.5° |
| C48 | C49 | H49 | 123.3° | 129.0° |
| C51 | S50 | C54 | 88.9° | 98.3° |
| S50 | C51 | C52 | 113.4° | 101.9° |
| S50 | C51 | H51 | 123.3° | 129.0° |
| S50 | C54 | C53 | 113.1° | 102.2° |
| S50 | C54 | H54 | 123.4° | 128.8° |
| C52 | C51 | H51 | 123.3° | 129.1° |
| C51 | C52 | C53 | 112.1° | 118.5° |
| C52 | C53 | C54 | 112.4° | 119.1° |
| C52 | C53 | H53 | 123.8° | 120.5° |
| C54 | C53 | H53 | 123.8° | 120.5° |
| C53 | C54 | H54 | 123.4° | 128.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C31 | 179.6° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.0° | 0.6° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C2 | C1 | C31 | O30 | 130.7° | 90.0° |
| C2 | C1 | C31 | H311 | 12.1° | 30.0° |
| C2 | C1 | C31 | H312 | 109.3° | 150.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | H2 | 179.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C6 | C1 | C31 | O30 | 48.9° | 90.3° |
| C6 | C1 | C31 | H311 | 167.5° | 149.7° |
| C6 | C1 | C31 | H312 | 71.1° | 29.7° |
| C31 | C1 | C2 | C3 | 179.7° | 180.0° |
| C31 | C1 | C2 | H2 | 0.3° | 0.0° |
| C31 | C1 | C6 | C5 | 179.6° | 179.7° |
| C31 | C1 | C6 | H6 | 0.4° | 0.3° |
| C1 | C31 | O30 | C18 | 83.8° | 180.0° |
| C1 | C31 | O30 | H311 | 118.7° | 119.9° |
| C1 | C31 | O30 | H312 | 120.0° | 120.0° |
| C1 | C31 | H311 | H312 | 119.2° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C48 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | C48 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C48 | C47 | 138.1° | 140.3° |
| C3 | C4 | C48 | C49 | 42.1° | 40.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C48 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C48 | C47 | 42.0° | 39.7° |
| C5 | C4 | C48 | C49 | 137.7° | 140.0° |
| C48 | C4 | C5 | C6 | 179.8° | 179.8° |
| C48 | C4 | C5 | H5 | 0.2° | 0.0° |
| C4 | C48 | C49 | S45 | 179.7° | 180.0° |
| C4 | C48 | C47 | C46 | 179.7° | 179.7° |
| C4 | C48 | C47 | C49 | 179.8° | 179.7° |
| C4 | C48 | C47 | H47 | 0.3° | 0.2° |
| C4 | C48 | C49 | H49 | 0.3° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.2° |
| C8 | C7 | C12 | C13 | 179.3° | 179.6° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | H9 | 179.9° | 179.9° |
| C8 | C7 | C12 | C11 | 0.2° | 0.7° |
| C8 | C7 | C12 | H12 | 179.9° | 179.9° |
| C8 | C7 | C13 | O14 | 59.5° | 90.0° |
| C8 | C7 | C13 | H131 | 179.1° | 29.9° |
| C8 | C7 | C13 | H132 | 60.5° | 150.0° |
| C12 | C7 | C8 | C9 | 0.1° | 0.4° |
| C12 | C7 | C8 | H8 | 179.9° | 179.7° |
| C7 | C12 | C11 | C10 | 0.1° | 0.6° |
| C7 | C12 | C11 | H12 | 180.0° | 179.4° |
| C7 | C12 | C11 | H11 | 179.9° | 179.7° |
| C12 | C7 | C13 | O14 | 119.7° | 90.4° |
| C12 | C7 | C13 | H131 | 0.2° | 149.7° |
| C12 | C7 | C13 | H132 | 120.3° | 29.6° |
| C13 | C7 | C8 | C9 | 179.4° | 180.0° |
| C13 | C7 | C8 | H8 | 0.6° | 0.1° |
| C13 | C7 | C12 | C11 | 179.4° | 179.7° |
| C13 | C7 | C12 | H12 | 0.6° | 0.3° |
| C7 | C13 | O14 | H131 | 119.6° | 119.9° |
| C7 | C13 | O14 | H132 | 120.0° | 120.0° |
| C7 | C13 | H131 | H132 | 119.7° | 120.1° |
| C7 | C13 | O14 | C15 | 80.7° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C8 | C9 | C10 | C52 | 179.6° | 180.0° |
| H8 | C8 | C9 | C10 | 180.0° | 180.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.1° |
| C9 | C10 | C11 | C52 | 179.6° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.3° |
| C9 | C10 | C11 | H11 | 179.9° | 179.9° |
| C9 | C10 | C52 | C51 | 144.8° | 40.0° |
| C9 | C10 | C52 | C53 | 34.8° | 140.3° |
| H9 | C9 | C10 | C11 | 180.0° | 180.0° |
| H9 | C9 | C10 | C52 | 0.3° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C52 | C51 | 34.8° | 140.0° |
| C11 | C10 | C52 | C53 | 145.5° | 39.7° |
| C52 | C10 | C11 | C12 | 179.7° | 179.8° |
| C52 | C10 | C11 | H11 | 0.3° | 0.0° |
| C10 | C52 | C51 | S50 | 179.7° | 180.0° |
| C10 | C52 | C51 | C53 | 179.7° | 179.7° |
| C10 | C52 | C51 | H51 | 0.3° | 0.0° |
| C10 | C52 | C53 | C54 | 179.7° | 179.7° |
| C10 | C52 | C53 | H53 | 0.3° | 0.2° |
| H11 | C11 | C12 | H12 | 0.1° | 0.2° |
| O14 | C13 | H131 | H132 | 119.7° | 120.0° |
| C13 | O14 | C15 | C16 | 147.0° | 150.0° |
| C13 | O14 | C15 | C34 | 92.4° | 90.0° |
| C13 | O14 | C15 | H15 | 25.1° | 29.9° |
| H131 | C13 | O14 | C15 | 38.8° | 60.1° |
| H132 | C13 | O14 | C15 | 159.3° | 60.0° |
| O14 | C15 | C16 | C34 | 124.7° | 120.0° |
| O14 | C15 | C16 | H15 | 117.5° | 120.0° |
| O14 | C15 | C34 | H15 | 117.3° | 120.0° |
| O14 | C15 | C16 | C17 | 51.2° | 60.0° |
| O14 | C15 | C16 | O33 | 175.5° | 180.0° |
| O14 | C15 | C16 | H16 | 65.7° | 60.0° |
| O14 | C15 | C34 | O35 | 51.5° | 5.0° |
| O14 | C15 | C34 | N36 | 129.1° | 175.0° |
| C16 | C15 | C34 | H15 | 121.9° | 120.0° |
| C15 | C16 | C17 | O33 | 123.1° | 120.0° |
| C15 | C16 | C17 | H16 | 118.2° | 120.0° |
| C15 | C16 | O33 | H16 | 118.4° | 120.0° |
| C15 | C16 | C17 | C18 | 158.5° | 175.0° |
| C15 | C16 | C17 | O32 | 75.9° | 55.0° |
| C15 | C16 | C17 | H17 | 43.0° | 65.0° |
| C15 | C16 | O33 | H33 | 157.9° | 60.0° |
| C16 | C15 | C34 | O35 | 69.4° | 115.0° |
| C16 | C15 | C34 | N36 | 110.0° | 65.0° |
| C34 | C15 | C16 | C17 | 175.9° | 180.0° |
| C34 | C15 | C16 | O33 | 59.8° | 60.0° |
| C34 | C15 | C16 | H16 | 59.0° | 60.0° |
| C15 | C34 | O35 | N36 | 179.4° | 180.0° |
| C15 | C34 | N36 | C37 | 179.3° | 180.0° |
| C15 | C34 | N36 | H36 | 0.7° | 0.1° |
| H15 | C15 | C16 | C17 | 66.3° | 60.0° |
| H15 | C15 | C16 | O33 | 58.0° | 60.0° |
| H15 | C15 | C16 | H16 | 176.8° | 180.0° |
| H15 | C15 | C34 | O35 | 168.7° | 125.0° |
| H15 | C15 | C34 | N36 | 11.9° | 55.0° |
| C17 | C16 | O33 | H16 | 117.0° | 120.0° |
| C16 | C17 | C18 | O32 | 120.4° | 120.0° |
| C16 | C17 | C18 | H17 | 121.1° | 120.0° |
| C16 | C17 | O32 | H17 | 121.4° | 120.0° |
| C16 | C17 | C18 | C19 | 94.3° | 180.0° |
| C16 | C17 | C18 | O30 | 26.8° | 60.0° |
| C16 | C17 | C18 | H18 | 146.4° | 60.0° |
| C16 | C17 | O32 | H32 | 93.2° | 60.1° |
| C17 | C16 | O33 | H33 | 77.6° | 59.9° |
| O33 | C16 | C17 | C18 | 78.4° | 55.0° |
| O33 | C16 | C17 | O32 | 47.2° | 65.0° |
| O33 | C16 | C17 | H17 | 166.1° | 175.0° |
| H16 | C16 | C17 | C18 | 40.3° | 65.0° |
| H16 | C16 | C17 | O32 | 165.8° | 175.0° |
| H16 | C16 | C17 | H17 | 75.3° | 55.0° |
| H16 | C16 | O33 | H33 | 39.4° | 180.0° |
| C18 | C17 | O32 | H17 | 115.3° | 120.0° |
| C17 | C18 | C19 | O30 | 121.7° | 120.0° |
| C17 | C18 | C19 | H18 | 118.7° | 120.0° |
| C17 | C18 | O30 | H18 | 118.7° | 120.0° |
| C17 | C18 | C19 | O20 | 65.1° | 115.0° |
| C17 | C18 | C19 | N21 | 115.0° | 65.0° |
| C17 | C18 | O30 | C31 | 149.9° | 150.0° |
| C18 | C17 | O32 | H32 | 30.1° | 60.0° |
| O32 | C17 | C18 | C19 | 145.3° | 60.0° |
| O32 | C17 | C18 | O30 | 93.6° | 180.0° |
| O32 | C17 | C18 | H18 | 25.9° | 60.0° |
| H17 | C17 | C18 | C19 | 26.8° | 60.0° |
| H17 | C17 | C18 | O30 | 147.9° | 60.1° |
| H17 | C17 | C18 | H18 | 92.5° | 180.0° |
| H17 | C17 | O32 | H32 | 145.4° | 179.9° |
| C19 | C18 | O30 | H18 | 119.4° | 120.0° |
| C18 | C19 | O20 | N21 | 179.9° | 180.0° |
| C18 | C19 | N21 | C22 | 180.0° | 180.0° |
| C18 | C19 | N21 | H21 | 0.0° | 0.0° |
| C19 | C18 | O30 | C31 | 88.1° | 90.0° |
| O30 | C18 | C19 | O20 | 56.7° | 5.0° |
| O30 | C18 | C19 | N21 | 123.3° | 175.0° |
| C18 | O30 | C31 | H311 | 34.8° | 60.1° |
| C18 | O30 | C31 | H312 | 156.2° | 60.0° |
| H18 | C18 | C19 | O20 | 176.3° | 125.0° |
| H18 | C18 | C19 | N21 | 3.7° | 55.0° |
| H18 | C18 | O30 | C31 | 31.2° | 30.0° |
| O20 | C19 | N21 | C22 | 0.1° | 0.0° |
| O20 | C19 | N21 | H21 | 179.9° | 180.0° |
| C19 | N21 | C22 | H21 | 180.0° | 180.0° |
| C19 | N21 | C22 | C23 | 100.9° | 85.0° |
| C19 | N21 | C22 | C26 | 141.1° | 155.0° |
| C19 | N21 | C22 | H22 | 18.5° | 35.0° |
| N21 | C22 | C23 | C26 | 115.6° | 120.0° |
| N21 | C22 | C23 | H22 | 121.6° | 120.0° |
| N21 | C22 | C26 | H22 | 121.4° | 120.0° |
| N21 | C22 | C23 | C24 | 179.1° | 60.0° |
| N21 | C22 | C23 | C25 | 58.1° | 60.0° |
| N21 | C22 | C23 | H23 | 60.1° | 179.9° |
| N21 | C22 | C26 | O27 | 44.9° | 0.0° |
| N21 | C22 | C26 | N28 | 135.1° | 180.0° |
| H21 | N21 | C22 | C23 | 79.1° | 95.0° |
| H21 | N21 | C22 | C26 | 38.9° | 25.0° |
| H21 | N21 | C22 | H22 | 161.5° | 145.0° |
| C23 | C22 | C26 | H22 | 119.3° | 120.1° |
| C22 | C23 | C24 | C25 | 126.2° | 120.0° |
| C22 | C23 | C24 | H23 | 115.1° | 119.9° |
| C22 | C23 | C25 | H23 | 115.0° | 120.0° |
| C22 | C23 | C24 | H241 | 36.3° | 180.0° |
| C22 | C23 | C24 | H242 | 83.7° | 60.0° |
| C22 | C23 | C24 | H243 | 156.3° | 60.0° |
| C22 | C23 | C25 | H251 | 68.2° | 60.0° |
| C22 | C23 | C25 | H252 | 171.8° | 180.0° |
| C22 | C23 | C25 | H253 | 51.8° | 60.1° |
| C23 | C22 | C26 | O27 | 74.4° | 120.0° |
| C23 | C22 | C26 | N28 | 105.6° | 60.1° |
| C26 | C22 | C23 | C24 | 63.5° | 180.0° |
| C26 | C22 | C23 | C25 | 173.7° | 60.0° |
| C26 | C22 | C23 | H23 | 55.5° | 60.1° |
| C22 | C26 | O27 | N28 | 180.0° | 179.9° |
| C22 | C26 | N28 | C29 | 179.8° | 180.0° |
| C22 | C26 | N28 | H28 | 0.2° | 0.1° |
| H22 | C22 | C23 | C24 | 59.3° | 60.0° |
| H22 | C22 | C23 | C25 | 63.5° | 180.0° |
| H22 | C22 | C23 | H23 | 178.3° | 60.0° |
| H22 | C22 | C26 | O27 | 166.3° | 119.9° |
| H22 | C22 | C26 | N28 | 13.7° | 60.0° |
| C24 | C23 | C25 | H23 | 119.5° | 120.0° |
| C23 | C24 | H241 | H242 | 120.0° | 120.0° |
| C23 | C24 | H241 | H243 | 120.0° | 120.0° |
| C23 | C24 | H242 | H243 | 120.0° | 120.0° |
| C24 | C23 | C25 | H251 | 57.3° | 180.0° |
| C24 | C23 | C25 | H252 | 62.7° | 60.0° |
| C24 | C23 | C25 | H253 | 177.3° | 60.0° |
| C25 | C23 | C24 | H241 | 89.8° | 60.0° |
| C25 | C23 | C24 | H242 | 150.1° | 180.0° |
| C25 | C23 | C24 | H243 | 30.2° | 60.0° |
| C23 | C25 | H251 | H252 | 120.0° | 120.0° |
| C23 | C25 | H251 | H253 | 120.0° | 120.0° |
| C23 | C25 | H252 | H253 | 120.0° | 120.0° |
| H23 | C23 | C24 | H241 | 151.5° | 60.0° |
| H23 | C23 | C24 | H242 | 31.4° | 59.9° |
| H23 | C23 | C24 | H243 | 88.5° | 179.9° |
| H23 | C23 | C25 | H251 | 176.7° | 60.0° |
| H23 | C23 | C25 | H252 | 56.7° | 60.0° |
| H23 | C23 | C25 | H253 | 63.3° | 180.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
| O27 | C26 | N28 | C29 | 0.2° | 0.1° |
| O27 | C26 | N28 | H28 | 179.8° | 180.0° |
| C26 | N28 | C29 | H28 | 180.0° | 180.0° |
| C26 | N28 | C29 | H291 | 111.3° | 179.9° |
| C26 | N28 | C29 | H292 | 8.7° | 60.0° |
| C26 | N28 | C29 | H293 | 128.7° | 60.0° |
| N28 | C29 | H291 | H292 | 120.0° | 119.9° |
| N28 | C29 | H291 | H293 | 120.0° | 120.0° |
| N28 | C29 | H292 | H293 | 120.0° | 119.9° |
| H28 | N28 | C29 | H291 | 68.7° | 0.0° |
| H28 | N28 | C29 | H292 | 171.2° | 120.0° |
| H28 | N28 | C29 | H293 | 51.2° | 120.0° |
| H291 | C29 | H292 | H293 | 120.0° | 120.1° |
| O30 | C31 | H311 | H312 | 119.2° | 120.0° |
| O35 | C34 | N36 | C37 | 0.1° | 0.0° |
| O35 | C34 | N36 | H36 | 179.9° | 180.0° |
| C34 | N36 | C37 | H36 | 180.0° | 179.9° |
| C34 | N36 | C37 | C38 | 107.6° | 85.0° |
| C34 | N36 | C37 | C41 | 134.4° | 155.0° |
| C34 | N36 | C37 | H37 | 12.2° | 35.0° |
| N36 | C37 | C38 | C41 | 115.5° | 120.0° |
| N36 | C37 | C38 | H37 | 122.1° | 120.0° |
| N36 | C37 | C41 | H37 | 121.8° | 120.0° |
| N36 | C37 | C38 | C39 | 61.4° | 64.7° |
| N36 | C37 | C38 | C40 | 174.4° | 55.2° |
| N36 | C37 | C38 | H38 | 56.0° | 175.2° |
| N36 | C37 | C41 | O42 | 54.2° | 19.6° |
| N36 | C37 | C41 | N43 | 126.4° | 160.4° |
| H36 | N36 | C37 | C38 | 72.4° | 95.1° |
| H36 | N36 | C37 | C41 | 45.6° | 24.9° |
| H36 | N36 | C37 | H37 | 167.8° | 144.9° |
| C38 | C37 | C41 | H37 | 119.7° | 120.0° |
| C37 | C38 | C39 | C40 | 125.9° | 120.0° |
| C37 | C38 | C39 | H38 | 115.4° | 120.1° |
| C37 | C38 | C40 | H38 | 115.6° | 120.0° |
| C37 | C38 | C39 | H391 | 138.4° | 66.8° |
| C37 | C38 | C39 | H392 | 101.5° | 173.2° |
| C37 | C38 | C39 | H393 | 18.4° | 53.3° |
| C37 | C38 | C40 | H401 | 66.3° | 60.0° |
| C37 | C38 | C40 | H402 | 53.7° | 180.0° |
| C37 | C38 | C40 | H403 | 173.7° | 60.0° |
| C38 | C37 | C41 | O42 | 64.2° | 100.4° |
| C38 | C37 | C41 | N43 | 115.2° | 79.6° |
| C41 | C37 | C38 | C39 | 176.9° | 175.3° |
| C41 | C37 | C38 | C40 | 58.8° | 64.8° |
| C41 | C37 | C38 | H38 | 59.5° | 55.2° |
| C37 | C41 | O42 | N43 | 179.4° | 180.0° |
| C37 | C41 | N43 | C44 | 179.5° | 177.0° |
| C37 | C41 | N43 | H43 | 0.6° | 3.1° |
| H37 | C37 | C38 | C39 | 60.6° | 55.3° |
| H37 | C37 | C38 | C40 | 63.6° | 175.2° |
| H37 | C37 | C38 | H38 | 178.1° | 64.8° |
| H37 | C37 | C41 | O42 | 176.0° | 139.6° |
| H37 | C37 | C41 | N43 | 4.5° | 40.3° |
| C39 | C38 | C40 | H38 | 117.9° | 120.0° |
| C38 | C39 | H391 | H392 | 120.0° | 120.0° |
| C38 | C39 | H391 | H393 | 120.0° | 120.0° |
| C38 | C39 | H392 | H393 | 120.0° | 119.9° |
| C39 | C38 | C40 | H401 | 60.3° | 180.0° |
| C39 | C38 | C40 | H402 | 179.7° | 60.0° |
| C39 | C38 | C40 | H403 | 59.7° | 60.0° |
| C40 | C38 | C39 | H391 | 12.6° | 53.2° |
| C40 | C38 | C39 | H392 | 132.6° | 66.8° |
| C40 | C38 | C39 | H393 | 107.4° | 173.2° |
| C38 | C40 | H401 | H402 | 120.0° | 120.0° |
| C38 | C40 | H401 | H403 | 120.0° | 120.0° |
| C38 | C40 | H402 | H403 | 120.0° | 120.0° |
| H38 | C38 | C39 | H391 | 106.1° | 173.1° |
| H38 | C38 | C39 | H392 | 13.9° | 53.1° |
| H38 | C38 | C39 | H393 | 133.9° | 66.8° |
| H38 | C38 | C40 | H401 | 178.1° | 60.0° |
| H38 | C38 | C40 | H402 | 61.8° | 60.0° |
| H38 | C38 | C40 | H403 | 58.2° | 180.0° |
| H391 | C39 | H392 | H393 | 120.0° | 120.1° |
| H401 | C40 | H402 | H403 | 120.0° | 120.0° |
| O42 | C41 | N43 | C44 | 0.0° | 3.1° |
| O42 | C41 | N43 | H43 | 180.0° | 176.9° |
| C41 | N43 | C44 | H43 | 180.0° | 180.0° |
| C41 | N43 | C44 | H441 | 167.6° | 60.0° |
| C41 | N43 | C44 | H442 | 72.3° | 60.0° |
| C41 | N43 | C44 | H443 | 47.6° | 180.0° |
| N43 | C44 | H441 | H442 | 120.0° | 120.0° |
| N43 | C44 | H441 | H443 | 120.0° | 120.0° |
| N43 | C44 | H442 | H443 | 120.0° | 120.0° |
| H43 | N43 | C44 | H441 | 12.4° | 120.0° |
| H43 | N43 | C44 | H442 | 107.6° | 120.0° |
| H43 | N43 | C44 | H443 | 132.4° | 0.0° |
| H441 | C44 | H442 | H443 | 120.0° | 120.0° |
| S45 | C46 | C47 | H46 | 180.0° | 179.7° |
| S45 | C46 | C47 | C48 | 0.0° | 0.5° |
| S45 | C46 | C47 | H47 | 180.0° | 180.0° |
| C46 | S45 | C49 | C48 | 0.0° | 0.0° |
| C46 | S45 | C49 | H49 | 180.0° | 179.9° |
| C49 | S45 | C46 | C47 | 0.0° | 0.3° |
| C49 | S45 | C46 | H46 | 180.0° | 179.9° |
| S45 | C49 | C48 | C47 | 0.0° | 0.3° |
| S45 | C49 | C48 | H49 | 180.0° | 179.9° |
| C46 | C47 | C48 | H47 | 180.0° | 179.5° |
| C46 | C47 | C48 | C49 | 0.0° | 0.6° |
| H46 | C46 | C47 | C48 | 180.0° | 179.8° |
| H46 | C46 | C47 | H47 | 0.0° | 0.3° |
| C47 | C48 | C49 | H49 | 179.9° | 179.8° |
| H47 | C47 | C48 | C49 | 180.0° | 179.9° |
| S50 | C51 | C52 | H51 | 180.0° | 179.9° |
| S50 | C51 | C52 | C53 | 0.0° | 0.3° |
| C51 | S50 | C54 | C53 | 0.0° | 0.3° |
| C51 | S50 | C54 | H54 | 180.0° | 180.0° |
| C54 | S50 | C51 | C52 | 0.0° | 0.0° |
| C54 | S50 | C51 | H51 | 180.0° | 179.9° |
| S50 | C54 | C53 | C52 | 0.0° | 0.5° |
| S50 | C54 | C53 | H54 | 180.0° | 179.8° |
| S50 | C54 | C53 | H53 | 180.0° | 179.9° |
| C51 | C52 | C53 | C54 | 0.0° | 0.6° |
| C51 | C52 | C53 | H53 | 180.0° | 180.0° |
| H51 | C51 | C52 | C53 | 180.0° | 179.8° |
| C52 | C53 | C54 | H53 | 180.0° | 179.5° |
| C52 | C53 | C54 | H54 | 180.0° | 179.8° |
| H53 | C53 | C54 | H54 | 0.0° | 0.3° |
