BEJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.41Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.45Å | Aromatic |
| C01 | C31 | sing | 1.51Å | 1.50Å | |
| C02 | C03 | sing | 1.38Å | 1.43Å | Aromatic |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | C04 | doub | 1.39Å | 1.45Å | Aromatic |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | C05 | sing | 1.39Å | 1.45Å | Aromatic |
| C04 | C45 | sing | 1.48Å | 1.53Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | C08 | doub | 1.38Å | 1.45Å | Aromatic |
| C07 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| C07 | C13 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | sing | 1.38Å | 1.43Å | Aromatic |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | C10 | doub | 1.39Å | 1.45Å | Aromatic |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.39Å | 1.46Å | Aromatic |
| C10 | C51 | sing | 1.48Å | 1.51Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.44Å | 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 | 1.44Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C34 | sing | 1.51Å | 1.51Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | O33 | sing | 1.43Å | 1.44Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | O32 | sing | 1.43Å | 1.43Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C18 | O30 | sing | 1.43Å | 1.48Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | O20 | doub | 1.21Å | 1.24Å | |
| C19 | N21 | sing | 1.35Å | 1.40Å | |
| N21 | C22 | sing | 1.47Å | 1.51Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.53Å | 1.59Å | |
| C22 | C26 | sing | 1.51Å | 1.40Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.56Å | |
| 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 | 1.18Å | |
| C26 | N28 | sing | 1.35Å | 1.68Å | |
| N28 | C29 | sing | 1.47Å | 1.46Å | |
| 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 | 1.43Å | |
| 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 | 1.39Å | |
| N36 | C37 | sing | 1.46Å | 1.46Å | |
| N36 | H36 | sing | 0.97Å | 1.00Å | |
| C37 | C38 | sing | 1.53Å | 1.58Å | |
| C37 | C41 | sing | 1.51Å | 1.54Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.53Å | 1.57Å | |
| C38 | C40 | sing | 1.53Å | 1.53Å | |
| 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 | 1.25Å | |
| C41 | N43 | sing | 1.35Å | 1.39Å | |
| N43 | C44 | sing | 1.47Å | 1.44Å | |
| 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 | |
| C45 | C46 | doub | 1.40Å | 1.44Å | Aromatic |
| C45 | C50 | sing | 1.39Å | 1.45Å | Aromatic |
| C46 | C47 | sing | 1.38Å | 1.44Å | Aromatic |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C47 | C48 | doub | 1.38Å | 1.44Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | N49 | sing | 1.32Å | 1.38Å | Aromatic |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| N49 | C50 | doub | 1.32Å | 1.37Å | Aromatic |
| C50 | H50 | sing | 1.08Å | 1.08Å | |
| C51 | C52 | doub | 1.40Å | 1.45Å | Aromatic |
| C51 | C56 | sing | 1.39Å | 1.44Å | Aromatic |
| C52 | C53 | sing | 1.38Å | 1.44Å | Aromatic |
| C52 | H52 | sing | 1.08Å | 1.08Å | |
| C53 | C54 | doub | 1.38Å | 1.43Å | Aromatic |
| C53 | H53 | sing | 1.08Å | 1.08Å | |
| C54 | N55 | sing | 1.32Å | 1.39Å | Aromatic |
| C54 | H54 | sing | 1.08Å | 1.08Å | |
| N55 | C56 | doub | 1.32Å | 1.37Å | Aromatic |
| C56 | H56 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 121.1° | 120.3° |
| C02 | C01 | C31 | 119.2° | 119.9° |
| C01 | C02 | C03 | 119.9° | 120.2° |
| C01 | C02 | H2 | 120.0° | 119.9° |
| C06 | C01 | C31 | 119.7° | 119.9° |
| C01 | C06 | C05 | 118.8° | 120.1° |
| C01 | C06 | H6 | 120.6° | 120.0° |
| C01 | C31 | O30 | 112.0° | 109.4° |
| C01 | C31 | H311 | 108.1° | 109.5° |
| C01 | C31 | H312 | 108.6° | 109.4° |
| C03 | C02 | H2 | 120.1° | 119.9° |
| C02 | C03 | C04 | 120.8° | 119.8° |
| C02 | C03 | H3 | 119.6° | 120.1° |
| C04 | C03 | H3 | 119.6° | 120.1° |
| C03 | C04 | C05 | 117.9° | 119.8° |
| C03 | C04 | C45 | 121.5° | 120.1° |
| C05 | C04 | C45 | 120.6° | 120.2° |
| C04 | C05 | C06 | 121.6° | 119.9° |
| C04 | C05 | H5 | 119.2° | 120.1° |
| C04 | C45 | C46 | 124.6° | 120.5° |
| C04 | C45 | C50 | 119.9° | 120.6° |
| C06 | C05 | H5 | 119.2° | 120.0° |
| C05 | C06 | H6 | 120.6° | 119.9° |
| C08 | C07 | C12 | 120.9° | 120.3° |
| C08 | C07 | C13 | 118.4° | 119.8° |
| C07 | C08 | C09 | 120.1° | 120.1° |
| C07 | C08 | H8 | 119.9° | 120.0° |
| C12 | C07 | C13 | 120.8° | 119.9° |
| C07 | C12 | C11 | 118.7° | 120.1° |
| C07 | C12 | H12 | 120.6° | 119.9° |
| C07 | C13 | O14 | 110.5° | 109.4° |
| C07 | C13 | H131 | 108.9° | 109.5° |
| C07 | C13 | H132 | 109.1° | 109.4° |
| C09 | C08 | H8 | 120.0° | 119.9° |
| C08 | C09 | C10 | 120.1° | 119.9° |
| C08 | C09 | H9 | 120.0° | 120.1° |
| C10 | C09 | H9 | 120.0° | 120.1° |
| C09 | C10 | C11 | 119.2° | 119.8° |
| C09 | C10 | C51 | 120.0° | 120.2° |
| C11 | C10 | C51 | 120.8° | 120.1° |
| C10 | C11 | C12 | 121.1° | 119.8° |
| C10 | C11 | H11 | 119.4° | 120.1° |
| C10 | C51 | C52 | 123.4° | 120.6° |
| C10 | C51 | C56 | 120.7° | 120.5° |
| C12 | C11 | H11 | 119.5° | 120.1° |
| C11 | C12 | H12 | 120.6° | 119.9° |
| O14 | C13 | H131 | 108.9° | 109.5° |
| O14 | C13 | H132 | 109.1° | 109.4° |
| C13 | O14 | C15 | 113.4° | 106.8° |
| H131 | C13 | H132 | 110.3° | 109.5° |
| O14 | C15 | C16 | 111.0° | 109.5° |
| O14 | C15 | C34 | 112.9° | 109.5° |
| O14 | C15 | H15 | 104.9° | 109.5° |
| C16 | C15 | C34 | 105.9° | 109.4° |
| C16 | C15 | H15 | 112.1° | 109.4° |
| C15 | C16 | C17 | 112.3° | 109.5° |
| C15 | C16 | O33 | 111.7° | 109.5° |
| C15 | C16 | H16 | 106.5° | 109.4° |
| C34 | C15 | H15 | 110.2° | 109.5° |
| C15 | C34 | O35 | 118.7° | 119.9° |
| C15 | C34 | N36 | 115.6° | 120.0° |
| C17 | C16 | O33 | 111.2° | 109.5° |
| C17 | C16 | H16 | 107.0° | 109.4° |
| C16 | C17 | C18 | 111.3° | 109.5° |
| C16 | C17 | O32 | 106.3° | 109.5° |
| C16 | C17 | H17 | 114.1° | 109.5° |
| O33 | C16 | H16 | 107.7° | 109.5° |
| C16 | O33 | H33 | 109.5° | 106.8° |
| C18 | C17 | O32 | 118.3° | 109.5° |
| C18 | C17 | H17 | 100.8° | 109.5° |
| C17 | C18 | C19 | 109.8° | 109.5° |
| C17 | C18 | O30 | 112.9° | 109.5° |
| C17 | C18 | H18 | 106.9° | 109.5° |
| O32 | C17 | H17 | 106.3° | 109.5° |
| C17 | O32 | H32 | 109.5° | 106.8° |
| C19 | C18 | O30 | 109.3° | 109.5° |
| C19 | C18 | H18 | 110.5° | 109.5° |
| C18 | C19 | O20 | 120.9° | 120.0° |
| C18 | C19 | N21 | 116.7° | 120.0° |
| O30 | C18 | H18 | 107.3° | 109.4° |
| C18 | O30 | C31 | 116.5° | 106.8° |
| O20 | C19 | N21 | 122.5° | 120.0° |
| C19 | N21 | C22 | 127.2° | 120.0° |
| C19 | N21 | H21 | 116.4° | 120.0° |
| C22 | N21 | H21 | 116.4° | 120.0° |
| N21 | C22 | C23 | 111.9° | 109.5° |
| N21 | C22 | C26 | 99.3° | 109.5° |
| N21 | C22 | H22 | 113.7° | 109.4° |
| C23 | C22 | C26 | 107.3° | 109.5° |
| C23 | C22 | H22 | 106.6° | 109.5° |
| C22 | C23 | C24 | 114.3° | 109.5° |
| C22 | C23 | C25 | 114.3° | 109.4° |
| C22 | C23 | H23 | 101.9° | 109.4° |
| C26 | C22 | H22 | 117.9° | 109.5° |
| C22 | C26 | O27 | 142.6° | 120.0° |
| C22 | C26 | N28 | 109.4° | 120.0° |
| C24 | C23 | C25 | 107.8° | 109.5° |
| C24 | C23 | H23 | 109.1° | 109.5° |
| C23 | C24 | H241 | 109.5° | 109.5° |
| C23 | C24 | H242 | 109.5° | 109.4° |
| C23 | C24 | H243 | 109.5° | 109.5° |
| C25 | C23 | H23 | 109.1° | 109.5° |
| C23 | C25 | H251 | 109.5° | 109.5° |
| C23 | C25 | H252 | 109.5° | 109.4° |
| C23 | C25 | H253 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.4° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.4° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.4° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| O27 | C26 | N28 | 107.9° | 120.0° |
| C26 | N28 | C29 | 122.3° | 120.0° |
| C26 | N28 | H28 | 118.8° | 120.0° |
| C29 | N28 | H28 | 118.8° | 120.0° |
| N28 | C29 | H291 | 109.5° | 109.5° |
| N28 | C29 | H292 | 109.4° | 109.5° |
| N28 | C29 | H293 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.5° | 109.5° |
| H292 | C29 | H293 | 109.4° | 109.5° |
| O30 | C31 | H311 | 108.1° | 109.5° |
| O30 | C31 | H312 | 108.7° | 109.5° |
| H311 | C31 | H312 | 111.4° | 109.5° |
| O35 | C34 | N36 | 125.7° | 120.1° |
| C34 | N36 | C37 | 124.7° | 119.9° |
| C34 | N36 | H36 | 117.6° | 120.1° |
| C37 | N36 | H36 | 117.6° | 120.0° |
| N36 | C37 | C38 | 111.9° | 109.5° |
| N36 | C37 | C41 | 105.8° | 109.4° |
| N36 | C37 | H37 | 109.9° | 109.5° |
| C38 | C37 | C41 | 108.1° | 109.4° |
| C38 | C37 | H37 | 107.6° | 109.5° |
| C37 | C38 | C39 | 113.8° | 109.4° |
| C37 | C38 | C40 | 112.5° | 109.5° |
| C37 | C38 | H38 | 104.3° | 109.5° |
| C41 | C37 | H37 | 113.6° | 109.5° |
| C37 | C41 | O42 | 120.7° | 120.0° |
| C37 | C41 | N43 | 114.7° | 120.0° |
| C39 | C38 | C40 | 109.9° | 109.5° |
| C39 | C38 | H38 | 107.2° | 109.4° |
| C38 | C39 | H391 | 109.5° | 109.5° |
| C38 | C39 | H392 | 109.5° | 109.5° |
| C38 | C39 | H393 | 109.5° | 109.5° |
| C40 | C38 | H38 | 108.7° | 109.5° |
| C38 | C40 | H401 | 109.5° | 109.5° |
| C38 | C40 | H402 | 109.4° | 109.5° |
| C38 | C40 | H403 | 109.5° | 109.5° |
| H391 | C39 | H392 | 109.5° | 109.4° |
| H391 | C39 | H393 | 109.4° | 109.5° |
| H392 | C39 | H393 | 109.4° | 109.5° |
| H401 | C40 | H402 | 109.5° | 109.4° |
| H401 | C40 | H403 | 109.4° | 109.5° |
| H402 | C40 | H403 | 109.5° | 109.5° |
| O42 | C41 | N43 | 124.6° | 120.0° |
| C41 | N43 | C44 | 119.0° | 120.0° |
| C41 | N43 | H43 | 120.5° | 120.0° |
| C44 | N43 | H43 | 120.5° | 120.0° |
| N43 | C44 | H441 | 109.5° | 109.5° |
| N43 | C44 | H442 | 109.4° | 109.5° |
| N43 | C44 | H443 | 109.5° | 109.5° |
| H441 | C44 | H442 | 109.5° | 109.5° |
| H441 | C44 | H443 | 109.4° | 109.4° |
| H442 | C44 | H443 | 109.5° | 109.5° |
| C46 | C45 | C50 | 115.5° | 118.9° |
| C45 | C46 | C47 | 121.0° | 118.3° |
| C45 | C46 | H46 | 119.5° | 120.9° |
| C45 | C50 | N49 | 125.2° | 120.6° |
| C45 | C50 | H50 | 117.4° | 119.7° |
| C47 | C46 | H46 | 119.5° | 120.8° |
| C46 | C47 | C48 | 117.0° | 119.3° |
| C46 | C47 | H47 | 121.5° | 120.4° |
| C48 | C47 | H47 | 121.5° | 120.3° |
| C47 | C48 | N49 | 124.0° | 121.1° |
| C47 | C48 | H48 | 118.0° | 119.4° |
| N49 | C48 | H48 | 118.0° | 119.5° |
| C48 | N49 | C50 | 117.3° | 121.8° |
| N49 | C50 | H50 | 117.4° | 119.7° |
| C52 | C51 | C56 | 116.0° | 119.0° |
| C51 | C52 | C53 | 121.0° | 118.3° |
| C51 | C52 | H52 | 119.5° | 120.8° |
| C51 | C56 | N55 | 124.3° | 120.6° |
| C51 | C56 | H56 | 117.9° | 119.8° |
| C53 | C52 | H52 | 119.5° | 120.9° |
| C52 | C53 | C54 | 116.8° | 119.3° |
| C52 | C53 | H53 | 121.6° | 120.3° |
| C54 | C53 | H53 | 121.6° | 120.4° |
| C53 | C54 | N55 | 123.8° | 121.1° |
| C53 | C54 | H54 | 118.1° | 119.5° |
| N55 | C54 | H54 | 118.1° | 119.5° |
| C54 | N55 | C56 | 118.2° | 121.8° |
| N55 | C56 | H56 | 117.8° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | C31 | 179.5° | 179.7° |
| C01 | C02 | C03 | H2 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.0° | 0.1° |
| C01 | C02 | C03 | H3 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 0.1° | 0.6° |
| C02 | C01 | C06 | H6 | 179.9° | 179.9° |
| C02 | C01 | C31 | O30 | 129.3° | 90.0° |
| C02 | C01 | C31 | H311 | 10.3° | 30.0° |
| C02 | C01 | C31 | H312 | 110.7° | 150.0° |
| C06 | C01 | C02 | C03 | 0.1° | 0.4° |
| C06 | C01 | C02 | H2 | 179.9° | 179.7° |
| C01 | C06 | C05 | C04 | 0.0° | 0.6° |
| C01 | C06 | C05 | H6 | 180.0° | 179.4° |
| C01 | C06 | C05 | H5 | 179.9° | 179.7° |
| C06 | C01 | C31 | O30 | 50.3° | 90.3° |
| C06 | C01 | C31 | H311 | 169.2° | 149.7° |
| C06 | C01 | C31 | H312 | 69.7° | 29.7° |
| C31 | C01 | C02 | C03 | 179.6° | 180.0° |
| C31 | C01 | C02 | H2 | 0.4° | 0.0° |
| C31 | C01 | C06 | C05 | 179.6° | 179.7° |
| C31 | C01 | C06 | H6 | 0.4° | 0.3° |
| C01 | C31 | O30 | C18 | 83.7° | 180.0° |
| C01 | C31 | O30 | H311 | 118.9° | 120.0° |
| C01 | C31 | O30 | H312 | 120.0° | 119.9° |
| C01 | C31 | H311 | H312 | 119.3° | 120.0° |
| C02 | C03 | C04 | H3 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | C45 | 179.7° | 180.0° |
| H2 | C02 | C03 | C04 | 180.0° | 180.0° |
| H2 | C02 | C03 | H3 | 0.0° | 0.0° |
| C03 | C04 | C05 | C45 | 179.8° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.3° |
| C03 | C04 | C05 | H5 | 179.9° | 180.0° |
| C03 | C04 | C45 | C46 | 143.8° | 140.3° |
| C03 | C04 | C45 | C50 | 36.5° | 40.0° |
| H3 | C03 | C04 | C05 | 179.9° | 179.9° |
| H3 | C03 | C04 | C45 | 0.3° | 0.0° |
| C04 | C05 | C06 | H5 | 180.0° | 179.8° |
| C04 | C05 | C06 | H6 | 180.0° | 180.0° |
| C05 | C04 | C45 | C46 | 36.4° | 39.7° |
| C05 | C04 | C45 | C50 | 143.3° | 140.0° |
| C45 | C04 | C05 | C06 | 179.7° | 179.7° |
| C45 | C04 | C05 | H5 | 0.3° | 0.0° |
| C04 | C45 | C46 | C50 | 179.7° | 179.7° |
| C04 | C45 | C46 | C47 | 179.8° | 180.0° |
| C04 | C45 | C46 | H46 | 0.2° | 0.1° |
| C04 | C45 | C50 | N49 | 179.8° | 179.7° |
| C04 | C45 | C50 | H50 | 0.2° | 0.4° |
| H5 | C05 | C06 | H6 | 0.0° | 0.2° |
| C08 | C07 | C12 | C13 | 179.1° | 179.7° |
| C07 | C08 | C09 | H8 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.0° | 0.0° |
| C07 | C08 | C09 | H9 | 180.0° | 180.0° |
| C08 | C07 | C12 | C11 | 0.1° | 0.6° |
| C08 | C07 | C12 | H12 | 180.0° | 179.9° |
| C08 | C07 | C13 | O14 | 59.4° | 90.0° |
| C08 | C07 | C13 | H131 | 179.0° | 30.0° |
| C08 | C07 | C13 | H132 | 60.6° | 150.0° |
| C12 | C07 | C08 | C09 | 0.0° | 0.3° |
| C12 | C07 | C08 | H8 | 179.9° | 179.7° |
| C07 | C12 | C11 | C10 | 0.1° | 0.5° |
| C07 | C12 | C11 | H12 | 180.0° | 179.5° |
| C07 | C12 | C11 | H11 | 179.9° | 179.7° |
| C12 | C07 | C13 | O14 | 119.7° | 90.3° |
| C12 | C07 | C13 | H131 | 0.1° | 149.7° |
| C12 | C07 | C13 | H132 | 120.3° | 29.6° |
| C13 | C07 | C08 | C09 | 179.1° | 180.0° |
| C13 | C07 | C08 | H8 | 0.8° | 0.0° |
| C13 | C07 | C12 | C11 | 179.1° | 179.8° |
| C13 | C07 | C12 | H12 | 0.9° | 0.3° |
| C07 | C13 | O14 | H131 | 119.6° | 120.0° |
| C07 | C13 | O14 | H132 | 120.0° | 119.9° |
| C07 | C13 | H131 | H132 | 119.7° | 120.0° |
| C07 | C13 | O14 | C15 | 79.1° | 180.0° |
| C08 | C09 | C10 | H9 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.0° | 0.0° |
| C08 | C09 | C10 | C51 | 180.0° | 180.0° |
| H8 | C08 | C09 | C10 | 179.9° | 180.0° |
| H8 | C08 | C09 | H9 | 0.0° | 0.0° |
| C09 | C10 | C11 | C51 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.0° | 0.2° |
| C09 | C10 | C11 | H11 | 180.0° | 180.0° |
| C09 | C10 | C51 | C52 | 33.2° | 140.2° |
| C09 | C10 | C51 | C56 | 146.7° | 40.0° |
| H9 | C09 | C10 | C11 | 180.0° | 180.0° |
| H9 | C09 | C10 | C51 | 0.0° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C10 | C51 | C52 | 146.8° | 39.8° |
| C11 | C10 | C51 | C56 | 33.3° | 140.0° |
| C51 | C10 | C11 | C12 | 180.0° | 179.8° |
| C51 | C10 | C11 | H11 | 0.0° | 0.0° |
| C10 | C51 | C52 | C56 | 179.9° | 179.8° |
| C10 | C51 | C52 | C53 | 179.8° | 180.0° |
| C10 | C51 | C52 | H52 | 0.2° | 0.1° |
| C10 | C51 | C56 | N55 | 179.9° | 179.6° |
| C10 | C51 | C56 | H56 | 0.1° | 0.3° |
| H11 | C11 | C12 | H12 | 0.0° | 0.2° |
| O14 | C13 | H131 | H132 | 119.7° | 120.0° |
| C13 | O14 | C15 | C16 | 146.1° | 150.0° |
| C13 | O14 | C15 | C34 | 95.2° | 90.0° |
| C13 | O14 | C15 | H15 | 24.8° | 30.0° |
| H131 | C13 | O14 | C15 | 40.5° | 60.0° |
| H132 | C13 | O14 | C15 | 160.9° | 60.1° |
| O14 | C15 | C16 | C34 | 122.9° | 120.0° |
| O14 | C15 | C16 | H15 | 117.0° | 120.1° |
| O14 | C15 | C34 | H15 | 117.0° | 120.1° |
| O14 | C15 | C16 | C17 | 48.6° | 60.0° |
| O14 | C15 | C16 | O33 | 174.4° | 180.0° |
| O14 | C15 | C16 | H16 | 68.3° | 60.0° |
| O14 | C15 | C34 | O35 | 47.1° | 5.0° |
| O14 | C15 | C34 | N36 | 132.3° | 175.0° |
| C16 | C15 | C34 | H15 | 121.4° | 119.9° |
| C15 | C16 | C17 | O33 | 126.1° | 120.1° |
| C15 | C16 | C17 | H16 | 116.5° | 120.0° |
| C15 | C16 | O33 | H16 | 116.6° | 120.0° |
| C15 | C16 | C17 | C18 | 154.9° | 175.0° |
| C15 | C16 | C17 | O32 | 75.1° | 55.1° |
| C15 | C16 | C17 | H17 | 41.7° | 65.0° |
| C15 | C16 | O33 | H33 | 158.0° | 60.0° |
| C16 | C15 | C34 | O35 | 74.6° | 115.1° |
| C16 | C15 | C34 | N36 | 106.1° | 65.0° |
| C34 | C15 | C16 | C17 | 171.4° | 180.0° |
| C34 | C15 | C16 | O33 | 62.8° | 60.0° |
| C34 | C15 | C16 | H16 | 54.6° | 60.1° |
| C15 | C34 | O35 | N36 | 179.3° | 180.0° |
| C15 | C34 | N36 | C37 | 179.6° | 180.0° |
| C15 | C34 | N36 | H36 | 0.4° | 0.0° |
| H15 | C15 | C16 | C17 | 68.4° | 60.1° |
| H15 | C15 | C16 | O33 | 57.4° | 60.0° |
| H15 | C15 | C16 | H16 | 174.7° | 180.0° |
| H15 | C15 | C34 | O35 | 164.0° | 125.0° |
| H15 | C15 | C34 | N36 | 15.3° | 54.9° |
| C17 | C16 | O33 | H16 | 117.0° | 120.0° |
| C16 | C17 | C18 | O32 | 123.5° | 120.0° |
| C16 | C17 | C18 | H17 | 121.3° | 120.0° |
| C16 | C17 | O32 | H17 | 121.9° | 120.0° |
| C16 | C17 | C18 | C19 | 92.8° | 180.0° |
| C16 | C17 | C18 | O30 | 29.5° | 60.0° |
| C16 | C17 | C18 | H18 | 147.2° | 60.0° |
| C16 | C17 | O32 | H32 | 93.6° | 60.0° |
| C17 | C16 | O33 | H33 | 75.6° | 60.1° |
| O33 | C16 | C17 | C18 | 79.1° | 55.0° |
| O33 | C16 | C17 | O32 | 51.0° | 65.0° |
| O33 | C16 | C17 | H17 | 167.8° | 174.9° |
| H16 | C16 | C17 | C18 | 38.4° | 65.0° |
| H16 | C16 | C17 | O32 | 168.4° | 175.0° |
| H16 | C16 | C17 | H17 | 74.8° | 55.0° |
| H16 | C16 | O33 | H33 | 41.4° | 180.0° |
| C18 | C17 | O32 | H17 | 112.2° | 120.0° |
| C17 | C18 | C19 | O30 | 124.4° | 120.0° |
| C17 | C18 | C19 | H18 | 117.7° | 120.0° |
| C17 | C18 | O30 | H18 | 117.5° | 120.0° |
| C17 | C18 | C19 | O20 | 65.4° | 115.0° |
| C17 | C18 | C19 | N21 | 115.1° | 65.0° |
| C17 | C18 | O30 | C31 | 146.9° | 150.0° |
| C18 | C17 | O32 | H32 | 32.3° | 60.0° |
| O32 | C17 | C18 | C19 | 143.7° | 60.0° |
| O32 | C17 | C18 | O30 | 94.0° | 180.0° |
| O32 | C17 | C18 | H18 | 23.8° | 60.0° |
| H17 | C17 | C18 | C19 | 28.5° | 60.0° |
| H17 | C17 | C18 | O30 | 150.8° | 60.0° |
| H17 | C17 | C18 | H18 | 91.5° | 180.0° |
| H17 | C17 | O32 | H32 | 144.5° | 180.0° |
| C19 | C18 | O30 | H18 | 119.9° | 120.0° |
| C18 | C19 | O20 | N21 | 179.5° | 180.0° |
| C18 | C19 | N21 | C22 | 179.8° | 180.0° |
| C18 | C19 | N21 | H21 | 0.2° | 0.0° |
| C19 | C18 | O30 | C31 | 90.5° | 90.0° |
| O30 | C18 | C19 | O20 | 59.0° | 5.0° |
| O30 | C18 | C19 | N21 | 120.5° | 175.0° |
| C18 | O30 | C31 | H311 | 35.2° | 60.0° |
| C18 | O30 | C31 | H312 | 156.3° | 60.1° |
| H18 | C18 | C19 | O20 | 177.0° | 125.0° |
| H18 | C18 | C19 | N21 | 2.6° | 55.0° |
| H18 | C18 | O30 | C31 | 29.5° | 30.0° |
| O20 | C19 | N21 | C22 | 0.2° | 0.0° |
| O20 | C19 | N21 | H21 | 179.8° | 180.0° |
| C19 | N21 | C22 | H21 | 180.0° | 180.0° |
| C19 | N21 | C22 | C23 | 99.8° | 84.9° |
| C19 | N21 | C22 | C26 | 147.2° | 155.0° |
| C19 | N21 | C22 | H22 | 21.0° | 35.0° |
| N21 | C22 | C23 | C26 | 107.9° | 120.0° |
| N21 | C22 | C23 | H22 | 124.9° | 119.9° |
| N21 | C22 | C26 | H22 | 123.3° | 119.9° |
| N21 | C22 | C23 | C24 | 58.1° | 59.9° |
| N21 | C22 | C23 | C25 | 177.0° | 60.1° |
| N21 | C22 | C23 | H23 | 59.5° | 180.0° |
| N21 | C22 | C26 | O27 | 47.6° | 0.0° |
| N21 | C22 | C26 | N28 | 132.5° | 180.0° |
| H21 | N21 | C22 | C23 | 80.2° | 95.1° |
| H21 | N21 | C22 | C26 | 32.8° | 25.0° |
| H21 | N21 | C22 | H22 | 159.0° | 145.0° |
| C23 | C22 | C26 | H22 | 120.2° | 120.0° |
| C22 | C23 | C24 | C25 | 128.3° | 119.9° |
| C22 | C23 | C24 | H23 | 113.3° | 120.0° |
| C22 | C23 | C25 | H23 | 113.3° | 119.9° |
| C22 | C23 | C24 | H241 | 67.0° | 180.0° |
| C22 | C23 | C24 | H242 | 173.0° | 60.0° |
| C22 | C23 | C24 | H243 | 53.0° | 59.9° |
| C22 | C23 | C25 | H251 | 37.0° | 60.0° |
| C22 | C23 | C25 | H252 | 83.0° | 180.0° |
| C22 | C23 | C25 | H253 | 157.0° | 60.0° |
| C23 | C22 | C26 | O27 | 69.0° | 120.0° |
| C23 | C22 | C26 | N28 | 111.0° | 60.0° |
| C26 | C22 | C23 | C24 | 166.0° | 180.0° |
| C26 | C22 | C23 | C25 | 69.1° | 60.0° |
| C26 | C22 | C23 | H23 | 48.5° | 59.9° |
| C22 | C26 | O27 | N28 | 179.9° | 180.0° |
| C22 | C26 | N28 | C29 | 179.9° | 180.0° |
| C22 | C26 | N28 | H28 | 0.1° | 0.1° |
| H22 | C22 | C23 | C24 | 66.8° | 60.0° |
| H22 | C22 | C23 | C25 | 58.1° | 180.0° |
| H22 | C22 | C23 | H23 | 175.6° | 60.1° |
| H22 | C22 | C26 | O27 | 170.9° | 120.0° |
| H22 | C22 | C26 | N28 | 9.2° | 60.1° |
| C24 | C23 | C25 | H23 | 118.4° | 120.1° |
| C23 | C24 | H241 | H242 | 120.0° | 120.0° |
| C23 | C24 | H241 | H243 | 120.0° | 120.1° |
| C23 | C24 | H242 | H243 | 120.0° | 120.0° |
| C24 | C23 | C25 | H251 | 91.2° | 180.0° |
| C24 | C23 | C25 | H252 | 148.7° | 60.0° |
| C24 | C23 | C25 | H253 | 28.7° | 60.0° |
| C25 | C23 | C24 | H241 | 61.3° | 60.1° |
| C25 | C23 | C24 | H242 | 58.7° | 179.9° |
| C25 | C23 | C24 | H243 | 178.7° | 60.0° |
| C23 | C25 | H251 | H252 | 120.0° | 119.9° |
| C23 | C25 | H251 | H253 | 120.0° | 120.0° |
| C23 | C25 | H252 | H253 | 120.0° | 120.0° |
| H23 | C23 | C24 | H241 | 179.7° | 60.0° |
| H23 | C23 | C24 | H242 | 59.7° | 60.0° |
| H23 | C23 | C24 | H243 | 60.3° | 179.9° |
| H23 | C23 | C25 | H251 | 150.3° | 59.9° |
| H23 | C23 | C25 | H252 | 30.3° | 60.1° |
| H23 | C23 | C25 | H253 | 89.7° | 180.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
| H251 | C25 | H252 | H253 | 119.9° | 120.0° |
| O27 | C26 | N28 | C29 | 0.0° | 0.0° |
| O27 | C26 | N28 | H28 | 180.0° | 180.0° |
| C26 | N28 | C29 | H28 | 180.0° | 179.9° |
| C26 | N28 | C29 | H291 | 113.9° | 180.0° |
| C26 | N28 | C29 | H292 | 6.1° | 60.0° |
| C26 | N28 | C29 | H293 | 126.1° | 60.0° |
| N28 | C29 | H291 | H292 | 120.0° | 120.0° |
| N28 | C29 | H291 | H293 | 120.0° | 120.0° |
| N28 | C29 | H292 | H293 | 120.0° | 120.0° |
| H28 | N28 | C29 | H291 | 66.1° | 0.0° |
| H28 | N28 | C29 | H292 | 173.9° | 120.0° |
| H28 | N28 | C29 | H293 | 53.9° | 120.0° |
| H291 | C29 | H292 | H293 | 120.0° | 120.0° |
| O30 | C31 | H311 | H312 | 119.3° | 120.1° |
| O35 | C34 | N36 | C37 | 0.2° | 0.0° |
| O35 | C34 | N36 | H36 | 179.7° | 179.9° |
| C34 | N36 | C37 | H36 | 180.0° | 180.0° |
| C34 | N36 | C37 | C38 | 110.0° | 85.0° |
| C34 | N36 | C37 | C41 | 132.5° | 155.0° |
| C34 | N36 | C37 | H37 | 9.5° | 35.0° |
| N36 | C37 | C38 | C41 | 116.1° | 120.0° |
| N36 | C37 | C38 | H37 | 120.8° | 120.1° |
| N36 | C37 | C41 | H37 | 120.6° | 120.0° |
| N36 | C37 | C38 | C39 | 177.3° | 65.1° |
| N36 | C37 | C38 | C40 | 56.9° | 54.9° |
| N36 | C37 | C38 | H38 | 60.7° | 175.0° |
| N36 | C37 | C41 | O42 | 52.9° | 22.5° |
| N36 | C37 | C41 | N43 | 127.2° | 157.5° |
| H36 | N36 | C37 | C38 | 70.0° | 95.0° |
| H36 | N36 | C37 | C41 | 47.5° | 25.0° |
| H36 | N36 | C37 | H37 | 170.5° | 145.0° |
| C38 | C37 | C41 | H37 | 119.3° | 120.0° |
| C37 | C38 | C39 | C40 | 127.2° | 120.0° |
| C37 | C38 | C39 | H38 | 114.8° | 120.0° |
| C37 | C38 | C40 | H38 | 115.0° | 120.1° |
| C37 | C38 | C39 | H391 | 65.7° | 60.0° |
| C37 | C38 | C39 | H392 | 54.3° | 180.0° |
| C37 | C38 | C39 | H393 | 174.3° | 60.0° |
| C37 | C38 | C40 | H401 | 142.0° | 55.8° |
| C37 | C38 | C40 | H402 | 98.0° | 64.2° |
| C37 | C38 | C40 | H403 | 22.1° | 175.8° |
| C38 | C37 | C41 | O42 | 67.1° | 97.5° |
| C38 | C37 | C41 | N43 | 112.7° | 82.5° |
| C41 | C37 | C38 | C39 | 61.1° | 175.0° |
| C41 | C37 | C38 | C40 | 173.0° | 65.1° |
| C41 | C37 | C38 | H38 | 55.4° | 55.0° |
| C37 | C41 | O42 | N43 | 179.8° | 179.9° |
| C37 | C41 | N43 | C44 | 179.7° | 174.9° |
| C37 | C41 | N43 | H43 | 0.3° | 5.1° |
| H37 | C37 | C38 | C39 | 61.9° | 55.0° |
| H37 | C37 | C38 | C40 | 64.0° | 175.0° |
| H37 | C37 | C38 | H38 | 178.4° | 65.0° |
| H37 | C37 | C41 | O42 | 173.5° | 142.6° |
| H37 | C37 | C41 | N43 | 6.6° | 37.5° |
| C39 | C38 | C40 | H38 | 117.1° | 120.0° |
| C38 | C39 | H391 | H392 | 120.0° | 120.0° |
| C38 | C39 | H391 | H393 | 120.0° | 120.1° |
| C38 | C39 | H392 | H393 | 120.1° | 120.0° |
| C39 | C38 | C40 | H401 | 14.1° | 64.2° |
| C39 | C38 | C40 | H402 | 134.1° | 175.9° |
| C39 | C38 | C40 | H403 | 105.9° | 55.8° |
| C40 | C38 | C39 | H391 | 61.5° | 60.0° |
| C40 | C38 | C39 | H392 | 178.4° | 60.0° |
| C40 | C38 | C39 | H393 | 58.5° | 180.0° |
| 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 | 179.5° | 180.0° |
| H38 | C38 | C39 | H392 | 60.5° | 60.1° |
| H38 | C38 | C39 | H393 | 59.5° | 60.0° |
| H38 | C38 | C40 | H401 | 103.0° | 175.8° |
| H38 | C38 | C40 | H402 | 17.0° | 55.9° |
| H38 | C38 | C40 | H403 | 137.0° | 64.1° |
| H391 | C39 | H392 | H393 | 119.9° | 120.0° |
| H401 | C40 | H402 | H403 | 120.0° | 120.0° |
| O42 | C41 | N43 | C44 | 0.1° | 5.2° |
| O42 | C41 | N43 | H43 | 179.9° | 174.8° |
| C41 | N43 | C44 | H43 | 180.0° | 180.0° |
| C41 | N43 | C44 | H441 | 168.1° | 179.9° |
| C41 | N43 | C44 | H442 | 71.9° | 60.1° |
| C41 | N43 | C44 | H443 | 48.1° | 60.0° |
| 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 | 12.0° | 0.0° |
| H43 | N43 | C44 | H442 | 108.1° | 120.0° |
| H43 | N43 | C44 | H443 | 131.9° | 120.0° |
| H441 | C44 | H442 | H443 | 120.0° | 120.0° |
| C45 | C46 | C47 | H46 | 180.0° | 179.9° |
| C45 | C46 | C47 | C48 | 0.0° | 0.0° |
| C45 | C46 | C47 | H47 | 180.0° | 180.0° |
| C46 | C45 | C50 | N49 | 0.0° | 0.6° |
| C46 | C45 | C50 | H50 | 179.9° | 179.9° |
| C50 | C45 | C46 | C47 | 0.1° | 0.3° |
| C50 | C45 | C46 | H46 | 180.0° | 179.8° |
| C45 | C50 | N49 | C48 | 0.0° | 0.6° |
| C45 | C50 | N49 | H50 | 180.0° | 179.3° |
| C46 | C47 | C48 | H47 | 180.0° | 180.0° |
| C46 | C47 | C48 | N49 | 0.0° | 0.0° |
| C46 | C47 | C48 | H48 | 180.0° | 180.0° |
| H46 | C46 | C47 | C48 | 180.0° | 179.9° |
| H46 | C46 | C47 | H47 | 0.0° | 0.0° |
| C47 | C48 | N49 | H48 | 180.0° | 180.0° |
| C47 | C48 | N49 | C50 | 0.0° | 0.3° |
| H47 | C47 | C48 | N49 | 180.0° | 180.0° |
| H47 | C47 | C48 | H48 | 0.0° | 0.1° |
| C48 | N49 | C50 | H50 | 180.0° | 180.0° |
| H48 | C48 | N49 | C50 | 180.0° | 179.7° |
| C51 | C52 | C53 | H52 | 180.0° | 179.9° |
| C51 | C52 | C53 | C54 | 0.0° | 0.1° |
| C51 | C52 | C53 | H53 | 179.9° | 180.0° |
| C52 | C51 | C56 | N55 | 0.0° | 0.6° |
| C52 | C51 | C56 | H56 | 180.0° | 179.9° |
| C56 | C51 | C52 | C53 | 0.1° | 0.2° |
| C56 | C51 | C52 | H52 | 179.9° | 179.7° |
| C51 | C56 | N55 | C54 | 0.1° | 0.7° |
| C51 | C56 | N55 | H56 | 180.0° | 179.3° |
| C52 | C53 | C54 | H53 | 180.0° | 179.9° |
| C52 | C53 | C54 | N55 | 0.0° | 0.0° |
| C52 | C53 | C54 | H54 | 180.0° | 179.9° |
| H52 | C52 | C53 | C54 | 180.0° | 180.0° |
| H52 | C52 | C53 | H53 | 0.1° | 0.1° |
| C53 | C54 | N55 | H54 | 180.0° | 179.9° |
| C53 | C54 | N55 | C56 | 0.1° | 0.4° |
| H53 | C53 | C54 | N55 | 180.0° | 179.9° |
| H53 | C53 | C54 | H54 | 0.0° | 0.0° |
| C54 | N55 | C56 | H56 | 179.9° | 180.0° |
| H54 | C54 | N55 | C56 | 179.9° | 179.7° |
