MS3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.46Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.48Å | Aromatic |
| C01 | C31 | sing | 1.51Å | 1.46Å | |
| C02 | C03 | sing | 1.38Å | 1.47Å | Aromatic |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | C04 | doub | 1.38Å | 1.45Å | Aromatic |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | C05 | sing | 1.38Å | 1.46Å | Aromatic |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | C06 | doub | 1.38Å | 1.46Å | Aromatic |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | C08 | doub | 1.38Å | 1.47Å | Aromatic |
| C07 | C12 | sing | 1.38Å | 1.45Å | Aromatic |
| C07 | C13 | sing | 1.51Å | 1.49Å | |
| C08 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | C10 | doub | 1.38Å | 1.46Å | Aromatic |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.46Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.38Å | 1.45Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | O14 | sing | 1.43Å | 1.45Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| O14 | C15 | sing | 1.43Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | C34 | sing | 1.51Å | 1.49Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | O33 | sing | 1.43Å | 1.48Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | O32 | sing | 1.43Å | 1.43Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.51Å | 1.55Å | |
| C18 | O30 | sing | 1.43Å | 1.49Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | O20 | doub | 1.21Å | 1.23Å | |
| C19 | N21 | sing | 1.35Å | 1.40Å | |
| N21 | C22 | sing | 1.46Å | 1.46Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.53Å | 1.59Å | |
| C22 | C26 | sing | 1.51Å | 1.54Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.56Å | |
| C23 | C25 | sing | 1.53Å | 1.54Å | |
| 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 | 1.23Å | |
| C26 | N28 | sing | 1.35Å | 1.39Å | |
| N28 | C29 | sing | 1.46Å | 1.64Å | |
| N28 | H28 | sing | 0.97Å | 1.00Å | |
| C29 | C51 | sing | 1.51Å | 1.54Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | 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 | 1.25Å | |
| C34 | N36 | sing | 1.35Å | 1.38Å | |
| N36 | C37 | sing | 1.47Å | 1.48Å | |
| N36 | H36 | sing | 0.97Å | 1.00Å | |
| C37 | C38 | sing | 1.53Å | 1.60Å | |
| C37 | C41 | sing | 1.51Å | 1.53Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.53Å | 1.57Å | |
| C38 | C40 | sing | 1.53Å | 1.54Å | |
| 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 | 1.21Å | |
| C41 | N43 | sing | 1.35Å | 1.37Å | |
| N43 | C44 | sing | 1.47Å | 1.47Å | |
| N43 | H43 | sing | 0.97Å | 1.00Å | |
| C44 | C45 | sing | 1.51Å | 1.52Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | doub | 1.38Å | 1.44Å | Aromatic |
| C45 | N50 | sing | 1.32Å | 1.40Å | Aromatic |
| C46 | C47 | sing | 1.39Å | 1.47Å | Aromatic |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C47 | C48 | doub | 1.39Å | 1.47Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | C49 | sing | 1.38Å | 1.46Å | Aromatic |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C49 | N50 | doub | 1.32Å | 1.40Å | Aromatic |
| C49 | H49 | sing | 1.08Å | 1.08Å | |
| C51 | C52 | doub | 1.38Å | 1.43Å | Aromatic |
| C51 | N56 | sing | 1.32Å | 1.40Å | Aromatic |
| C52 | C53 | sing | 1.39Å | 1.45Å | Aromatic |
| C52 | H52 | sing | 1.08Å | 1.08Å | |
| C53 | C54 | doub | 1.39Å | 1.43Å | Aromatic |
| C53 | H53 | sing | 1.08Å | 1.08Å | |
| C54 | C55 | sing | 1.38Å | 1.44Å | Aromatic |
| C54 | H54 | sing | 1.08Å | 1.08Å | |
| C55 | N56 | doub | 1.32Å | 1.39Å | Aromatic |
| C55 | H55 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 121.5° | 119.9° |
| C02 | C01 | C31 | 120.1° | 120.0° |
| C01 | C02 | C03 | 118.3° | 120.0° |
| C01 | C02 | H2 | 120.9° | 120.0° |
| C06 | C01 | C31 | 118.4° | 120.1° |
| C01 | C06 | C05 | 119.0° | 120.1° |
| C01 | C06 | H6 | 120.5° | 120.0° |
| C01 | C31 | O30 | 104.6° | 109.5° |
| C01 | C31 | H311 | 112.2° | 109.5° |
| C01 | C31 | H312 | 111.1° | 109.5° |
| C03 | C02 | H2 | 120.9° | 120.0° |
| C02 | C03 | C04 | 120.3° | 120.0° |
| C02 | C03 | H3 | 119.8° | 120.0° |
| C04 | C03 | H3 | 119.8° | 120.0° |
| C03 | C04 | C05 | 121.4° | 120.0° |
| C03 | C04 | H4 | 119.3° | 120.0° |
| C05 | C04 | H4 | 119.3° | 120.0° |
| C04 | C05 | C06 | 119.6° | 120.0° |
| C04 | C05 | H5 | 120.2° | 120.0° |
| C06 | C05 | H5 | 120.2° | 120.0° |
| C05 | C06 | H6 | 120.5° | 120.0° |
| C08 | C07 | C12 | 121.1° | 120.1° |
| C08 | C07 | C13 | 117.9° | 120.0° |
| C07 | C08 | C09 | 119.6° | 120.0° |
| C07 | C08 | H8 | 120.2° | 120.0° |
| C12 | C07 | C13 | 121.0° | 120.0° |
| C07 | C12 | C11 | 119.7° | 120.0° |
| C07 | C12 | H12 | 120.1° | 120.1° |
| C07 | C13 | O14 | 110.0° | 109.5° |
| C07 | C13 | H131 | 109.2° | 109.5° |
| C07 | C13 | H132 | 109.3° | 109.5° |
| C09 | C08 | H8 | 120.2° | 120.0° |
| C08 | C09 | C10 | 119.4° | 120.0° |
| C08 | C09 | H9 | 120.3° | 120.0° |
| C10 | C09 | H9 | 120.3° | 120.0° |
| C09 | C10 | C11 | 121.8° | 120.0° |
| C09 | C10 | H10 | 119.1° | 120.0° |
| C11 | C10 | H10 | 119.1° | 120.0° |
| C10 | C11 | C12 | 118.4° | 120.0° |
| C10 | C11 | H11 | 120.8° | 120.0° |
| C12 | C11 | H11 | 120.8° | 120.0° |
| C11 | C12 | H12 | 120.1° | 119.9° |
| O14 | C13 | H131 | 109.2° | 109.5° |
| O14 | C13 | H132 | 109.3° | 109.5° |
| C13 | O14 | C15 | 115.0° | 106.8° |
| H131 | C13 | H132 | 109.8° | 109.4° |
| O14 | C15 | C16 | 109.9° | 109.5° |
| O14 | C15 | C34 | 112.0° | 109.5° |
| O14 | C15 | H15 | 106.1° | 109.4° |
| C16 | C15 | C34 | 105.1° | 109.5° |
| C16 | C15 | H15 | 112.9° | 109.5° |
| C15 | C16 | C17 | 113.0° | 109.5° |
| C15 | C16 | O33 | 111.1° | 109.5° |
| C15 | C16 | H16 | 106.4° | 109.5° |
| C34 | C15 | H15 | 110.9° | 109.5° |
| C15 | C34 | O35 | 119.8° | 120.0° |
| C15 | C34 | N36 | 116.7° | 120.0° |
| C17 | C16 | O33 | 111.2° | 109.5° |
| C17 | C16 | H16 | 106.3° | 109.4° |
| C16 | C17 | C18 | 111.3° | 109.5° |
| C16 | C17 | O32 | 106.6° | 109.5° |
| C16 | C17 | H17 | 111.9° | 109.5° |
| O33 | C16 | H16 | 108.5° | 109.5° |
| C16 | O33 | H33 | 109.5° | 106.8° |
| C18 | C17 | O32 | 114.0° | 109.5° |
| C18 | C17 | H17 | 104.1° | 109.5° |
| C17 | C18 | C19 | 110.7° | 109.5° |
| C17 | C18 | O30 | 113.0° | 109.5° |
| C17 | C18 | H18 | 106.4° | 109.5° |
| O32 | C17 | H17 | 109.1° | 109.5° |
| C17 | O32 | H32 | 109.5° | 106.8° |
| C19 | C18 | O30 | 110.3° | 109.5° |
| C19 | C18 | H18 | 109.3° | 109.5° |
| C18 | C19 | O20 | 122.0° | 120.0° |
| C18 | C19 | N21 | 114.5° | 120.0° |
| O30 | C18 | H18 | 106.9° | 109.5° |
| C18 | O30 | C31 | 119.2° | 106.8° |
| O20 | C19 | N21 | 123.5° | 120.0° |
| C19 | N21 | C22 | 127.4° | 120.0° |
| C19 | N21 | H21 | 116.3° | 119.9° |
| C22 | N21 | H21 | 116.3° | 120.1° |
| N21 | C22 | C23 | 113.1° | 109.5° |
| N21 | C22 | C26 | 105.6° | 109.5° |
| N21 | C22 | H22 | 110.7° | 109.5° |
| C23 | C22 | C26 | 112.3° | 109.4° |
| C23 | C22 | H22 | 103.8° | 109.5° |
| C22 | C23 | C24 | 114.7° | 109.5° |
| C22 | C23 | C25 | 112.3° | 109.5° |
| C22 | C23 | H23 | 102.5° | 109.5° |
| C26 | C22 | H22 | 111.6° | 109.5° |
| C22 | C26 | O27 | 120.3° | 120.0° |
| C22 | C26 | N28 | 115.4° | 120.0° |
| C24 | C23 | C25 | 105.6° | 109.5° |
| C24 | C23 | H23 | 109.7° | 109.5° |
| C23 | C24 | H241 | 109.5° | 109.5° |
| C23 | C24 | H242 | 109.5° | 109.5° |
| C23 | C24 | H243 | 109.5° | 109.5° |
| C25 | C23 | H23 | 112.2° | 109.4° |
| C23 | C25 | H251 | 109.4° | 109.4° |
| C23 | C25 | H252 | 109.5° | 109.5° |
| C23 | C25 | H253 | 109.5° | 109.4° |
| 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 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.4° | 109.5° |
| O27 | C26 | N28 | 124.4° | 120.0° |
| C26 | N28 | C29 | 117.7° | 120.0° |
| C26 | N28 | H28 | 121.2° | 120.0° |
| C29 | N28 | H28 | 121.1° | 120.0° |
| N28 | C29 | C51 | 114.2° | 109.5° |
| N28 | C29 | H291 | 106.9° | 109.5° |
| N28 | C29 | H292 | 107.9° | 109.5° |
| C51 | C29 | H291 | 106.8° | 109.5° |
| C51 | C29 | H292 | 107.9° | 109.5° |
| C29 | C51 | C52 | 120.1° | 119.6° |
| C29 | C51 | N56 | 120.3° | 119.6° |
| H291 | C29 | H292 | 113.3° | 109.5° |
| O30 | C31 | H311 | 112.2° | 109.5° |
| O30 | C31 | H312 | 111.1° | 109.5° |
| H311 | C31 | H312 | 105.7° | 109.4° |
| O35 | C34 | N36 | 123.5° | 120.0° |
| C34 | N36 | C37 | 123.8° | 120.0° |
| C34 | N36 | H36 | 118.1° | 120.0° |
| C37 | N36 | H36 | 118.1° | 120.0° |
| N36 | C37 | C38 | 113.3° | 109.5° |
| N36 | C37 | C41 | 106.8° | 109.4° |
| N36 | C37 | H37 | 109.0° | 109.4° |
| C38 | C37 | C41 | 110.3° | 109.5° |
| C38 | C37 | H37 | 105.5° | 109.5° |
| C37 | C38 | C39 | 113.9° | 109.5° |
| C37 | C38 | C40 | 112.9° | 109.5° |
| C37 | C38 | H38 | 103.5° | 109.5° |
| C41 | C37 | H37 | 112.1° | 109.5° |
| C37 | C41 | O42 | 119.0° | 120.0° |
| C37 | C41 | N43 | 115.3° | 120.0° |
| C39 | C38 | C40 | 108.5° | 109.5° |
| C39 | C38 | H38 | 108.3° | 109.4° |
| C38 | C39 | H391 | 109.5° | 109.5° |
| C38 | C39 | H392 | 109.4° | 109.5° |
| C38 | C39 | H393 | 109.5° | 109.5° |
| C40 | C38 | H38 | 109.4° | 109.4° |
| C38 | C40 | H401 | 109.5° | 109.5° |
| C38 | C40 | H402 | 109.5° | 109.5° |
| C38 | C40 | H403 | 109.5° | 109.5° |
| H391 | C39 | H392 | 109.5° | 109.5° |
| H391 | C39 | H393 | 109.5° | 109.4° |
| H392 | C39 | H393 | 109.5° | 109.4° |
| H401 | C40 | H402 | 109.5° | 109.5° |
| H401 | C40 | H403 | 109.5° | 109.5° |
| H402 | C40 | H403 | 109.5° | 109.4° |
| O42 | C41 | N43 | 125.8° | 120.0° |
| C41 | N43 | C44 | 122.4° | 120.0° |
| C41 | N43 | H43 | 118.8° | 120.0° |
| C44 | N43 | H43 | 118.8° | 120.0° |
| N43 | C44 | C45 | 111.8° | 109.5° |
| N43 | C44 | H441 | 108.2° | 109.5° |
| N43 | C44 | H442 | 108.7° | 109.5° |
| C45 | C44 | H441 | 108.2° | 109.4° |
| C45 | C44 | H442 | 108.7° | 109.5° |
| C44 | C45 | C46 | 120.1° | 119.6° |
| C44 | C45 | N50 | 118.7° | 119.6° |
| H441 | C44 | H442 | 111.3° | 109.5° |
| C46 | C45 | N50 | 121.2° | 120.8° |
| C45 | C46 | C47 | 117.8° | 119.1° |
| C45 | C46 | H46 | 121.1° | 120.4° |
| C45 | N50 | C49 | 121.1° | 121.7° |
| C47 | C46 | H46 | 121.1° | 120.5° |
| C46 | C47 | C48 | 121.7° | 118.5° |
| C46 | C47 | H47 | 119.2° | 120.8° |
| C48 | C47 | H47 | 119.1° | 120.8° |
| C47 | C48 | C49 | 115.4° | 119.1° |
| C47 | C48 | H48 | 122.3° | 120.5° |
| C49 | C48 | H48 | 122.3° | 120.4° |
| C48 | C49 | N50 | 122.9° | 120.8° |
| C48 | C49 | H49 | 118.5° | 119.6° |
| N50 | C49 | H49 | 118.5° | 119.6° |
| C52 | C51 | N56 | 119.6° | 120.8° |
| C51 | C52 | C53 | 119.9° | 119.2° |
| C51 | C52 | H52 | 120.1° | 120.4° |
| C51 | N56 | C55 | 121.7° | 121.7° |
| C53 | C52 | H52 | 120.1° | 120.4° |
| C52 | C53 | C54 | 119.0° | 118.4° |
| C52 | C53 | H53 | 120.5° | 120.9° |
| C54 | C53 | H53 | 120.5° | 120.7° |
| C53 | C54 | C55 | 119.3° | 119.2° |
| C53 | C54 | H54 | 120.3° | 120.4° |
| C55 | C54 | H54 | 120.3° | 120.4° |
| C54 | C55 | N56 | 120.4° | 120.8° |
| C54 | C55 | H55 | 119.8° | 119.6° |
| N56 | C55 | H55 | 119.8° | 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 | 0.1° | 0.0° |
| C01 | C02 | C03 | H3 | 179.9° | 180.0° |
| C02 | C01 | C06 | C05 | 0.1° | 0.4° |
| C02 | C01 | C06 | H6 | 179.9° | 180.0° |
| C02 | C01 | C31 | O30 | 116.1° | 90.0° |
| C02 | C01 | C31 | H311 | 5.8° | 30.0° |
| C02 | C01 | C31 | H312 | 123.9° | 150.0° |
| C06 | C01 | C02 | C03 | 0.2° | 0.3° |
| C06 | C01 | C02 | H2 | 179.9° | 179.7° |
| C01 | C06 | C05 | C04 | 0.1° | 0.4° |
| C01 | C06 | C05 | H6 | 180.0° | 179.6° |
| C01 | C06 | C05 | H5 | 179.9° | 179.7° |
| C06 | C01 | C31 | O30 | 63.5° | 90.2° |
| C06 | C01 | C31 | H311 | 174.7° | 149.7° |
| C06 | C01 | C31 | H312 | 56.5° | 29.7° |
| C31 | C01 | C02 | C03 | 179.4° | 180.0° |
| C31 | C01 | C02 | H2 | 0.6° | 0.0° |
| C31 | C01 | C06 | C05 | 179.5° | 179.8° |
| C31 | C01 | C06 | H6 | 0.5° | 0.2° |
| C01 | C31 | O30 | C18 | 99.4° | 175.4° |
| C01 | C31 | O30 | H311 | 121.9° | 120.1° |
| C01 | C31 | O30 | H312 | 120.0° | 120.0° |
| C01 | C31 | H311 | H312 | 121.3° | 120.0° |
| C02 | C03 | C04 | H3 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | H4 | 179.9° | 179.9° |
| H2 | C02 | C03 | C04 | 180.0° | 179.9° |
| H2 | C02 | C03 | H3 | 0.0° | 0.0° |
| C03 | C04 | C05 | H4 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.2° | 0.2° |
| C03 | C04 | C05 | H5 | 179.8° | 179.9° |
| H3 | C03 | C04 | C05 | 179.9° | 179.9° |
| H3 | C03 | C04 | H4 | 0.1° | 0.2° |
| C04 | C05 | C06 | H5 | 180.0° | 179.9° |
| C04 | C05 | C06 | H6 | 179.9° | 180.0° |
| H4 | C04 | C05 | C06 | 179.8° | 179.9° |
| H4 | C04 | C05 | H5 | 0.2° | 0.0° |
| H5 | C05 | C06 | H6 | 0.1° | 0.1° |
| 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 | 179.9° | 179.9° |
| C08 | C07 | C12 | C11 | 0.2° | 0.4° |
| C08 | C07 | C12 | H12 | 179.8° | 180.0° |
| C08 | C07 | C13 | O14 | 59.6° | 90.0° |
| C08 | C07 | C13 | H131 | 179.4° | 30.0° |
| C08 | C07 | C13 | H132 | 60.4° | 150.0° |
| C12 | C07 | C08 | C09 | 0.2° | 0.2° |
| C12 | C07 | C08 | H8 | 179.8° | 179.7° |
| C07 | C12 | C11 | C10 | 0.1° | 0.4° |
| C07 | C12 | C11 | H12 | 180.0° | 179.6° |
| C07 | C12 | C11 | H11 | 179.9° | 179.7° |
| C12 | C07 | C13 | O14 | 119.5° | 90.3° |
| C12 | C07 | C13 | H131 | 0.3° | 149.7° |
| C12 | C07 | C13 | H132 | 120.5° | 29.7° |
| C13 | C07 | C08 | C09 | 179.3° | 180.0° |
| C13 | C07 | C08 | H8 | 0.7° | 0.0° |
| C13 | C07 | C12 | C11 | 179.3° | 179.8° |
| C13 | C07 | C12 | H12 | 0.7° | 0.2° |
| C07 | C13 | O14 | H131 | 119.8° | 120.0° |
| C07 | C13 | O14 | H132 | 120.0° | 120.0° |
| C07 | C13 | H131 | H132 | 119.9° | 120.0° |
| C07 | C13 | O14 | C15 | 75.1° | 175.3° |
| C08 | C09 | C10 | H9 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C08 | C09 | C10 | H10 | 179.9° | 179.9° |
| H8 | C08 | C09 | C10 | 180.0° | 179.9° |
| H8 | C08 | C09 | H9 | 0.0° | 0.1° |
| C09 | C10 | C11 | H10 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.0° | 0.2° |
| C09 | C10 | C11 | H11 | 180.0° | 179.9° |
| H9 | C09 | C10 | C11 | 179.9° | 180.0° |
| H9 | C09 | C10 | H10 | 0.1° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| H10 | C10 | C11 | C12 | 180.0° | 179.9° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| O14 | C13 | H131 | H132 | 119.8° | 120.0° |
| C13 | O14 | C15 | C16 | 140.1° | 148.4° |
| C13 | O14 | C15 | C34 | 103.5° | 91.5° |
| C13 | O14 | C15 | H15 | 17.6° | 28.5° |
| H131 | C13 | O14 | C15 | 44.7° | 55.3° |
| H132 | C13 | O14 | C15 | 164.8° | 64.7° |
| O14 | C15 | C16 | C34 | 120.7° | 120.0° |
| O14 | C15 | C16 | H15 | 118.3° | 119.9° |
| O14 | C15 | C34 | H15 | 118.4° | 119.9° |
| O14 | C15 | C16 | C17 | 53.5° | 55.4° |
| O14 | C15 | C16 | O33 | 179.3° | 175.5° |
| O14 | C15 | C16 | H16 | 62.8° | 64.5° |
| O14 | C15 | C34 | O35 | 50.6° | 5.0° |
| O14 | C15 | C34 | N36 | 129.6° | 175.0° |
| C16 | C15 | C34 | H15 | 122.3° | 120.0° |
| C15 | C16 | C17 | O33 | 125.7° | 120.0° |
| C15 | C16 | C17 | H16 | 116.4° | 120.0° |
| C15 | C16 | O33 | H16 | 116.6° | 120.0° |
| C15 | C16 | C17 | C18 | 155.7° | 177.1° |
| C15 | C16 | C17 | O32 | 79.5° | 57.1° |
| C15 | C16 | C17 | H17 | 39.7° | 62.9° |
| C15 | C16 | O33 | H33 | 129.5° | 60.0° |
| C16 | C15 | C34 | O35 | 68.8° | 115.0° |
| C16 | C15 | C34 | N36 | 111.0° | 65.0° |
| C34 | C15 | C16 | C17 | 174.3° | 175.5° |
| C34 | C15 | C16 | O33 | 60.0° | 64.5° |
| C34 | C15 | C16 | H16 | 57.9° | 55.5° |
| C15 | C34 | O35 | N36 | 179.8° | 180.0° |
| C15 | C34 | N36 | C37 | 179.4° | 180.0° |
| C15 | C34 | N36 | H36 | 0.6° | 0.0° |
| H15 | C15 | C16 | C17 | 64.8° | 64.5° |
| H15 | C15 | C16 | O33 | 61.0° | 55.6° |
| H15 | C15 | C16 | H16 | 178.9° | 175.6° |
| H15 | C15 | C34 | O35 | 168.9° | 125.0° |
| H15 | C15 | C34 | N36 | 11.3° | 55.0° |
| C17 | C16 | O33 | H16 | 116.6° | 120.0° |
| C16 | C17 | C18 | O32 | 120.6° | 120.0° |
| C16 | C17 | C18 | H17 | 120.7° | 120.0° |
| C16 | C17 | O32 | H17 | 120.9° | 120.0° |
| C16 | C17 | C18 | C19 | 93.5° | 175.4° |
| C16 | C17 | C18 | O30 | 30.8° | 55.4° |
| C16 | C17 | C18 | H18 | 147.8° | 64.6° |
| C16 | C17 | O32 | H32 | 59.7° | 60.0° |
| C17 | C16 | O33 | H33 | 103.7° | 60.0° |
| O33 | C16 | C17 | C18 | 78.6° | 57.1° |
| O33 | C16 | C17 | O32 | 46.2° | 62.9° |
| O33 | C16 | C17 | H17 | 165.4° | 177.1° |
| H16 | C16 | C17 | C18 | 39.3° | 62.9° |
| H16 | C16 | C17 | O32 | 164.2° | 177.1° |
| H16 | C16 | C17 | H17 | 76.7° | 57.1° |
| H16 | C16 | O33 | H33 | 12.9° | 180.0° |
| C18 | C17 | O32 | H17 | 115.8° | 120.0° |
| C17 | C18 | C19 | O30 | 125.9° | 120.0° |
| C17 | C18 | C19 | H18 | 116.9° | 120.0° |
| C17 | C18 | O30 | H18 | 116.7° | 120.0° |
| C17 | C18 | C19 | O20 | 68.7° | 115.0° |
| C17 | C18 | C19 | N21 | 111.7° | 65.0° |
| C17 | C18 | O30 | C31 | 153.2° | 150.1° |
| C18 | C17 | O32 | H32 | 63.5° | 60.0° |
| O32 | C17 | C18 | C19 | 145.9° | 64.6° |
| O32 | C17 | C18 | O30 | 89.8° | 175.4° |
| O32 | C17 | C18 | H18 | 27.2° | 55.4° |
| H17 | C17 | C18 | C19 | 27.1° | 55.4° |
| H17 | C17 | C18 | O30 | 151.5° | 64.6° |
| H17 | C17 | C18 | H18 | 91.6° | 175.4° |
| H17 | C17 | O32 | H32 | 179.4° | 180.0° |
| C19 | C18 | O30 | H18 | 118.7° | 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 | 82.2° | 89.9° |
| O30 | C18 | C19 | O20 | 57.1° | 5.0° |
| O30 | C18 | C19 | N21 | 122.4° | 175.0° |
| C18 | O30 | C31 | H311 | 22.4° | 55.4° |
| C18 | O30 | C31 | H312 | 140.6° | 64.6° |
| H18 | C18 | C19 | O20 | 174.4° | 125.0° |
| H18 | C18 | C19 | N21 | 5.2° | 55.0° |
| H18 | C18 | O30 | C31 | 36.6° | 30.1° |
| O20 | C19 | N21 | C22 | 0.3° | 0.0° |
| O20 | C19 | N21 | H21 | 179.7° | 180.0° |
| C19 | N21 | C22 | H21 | 180.0° | 180.0° |
| C19 | N21 | C22 | C23 | 100.0° | 85.0° |
| C19 | N21 | C22 | C26 | 136.8° | 155.0° |
| C19 | N21 | C22 | H22 | 15.9° | 35.0° |
| N21 | C22 | C23 | C26 | 119.4° | 120.0° |
| N21 | C22 | C23 | H22 | 120.0° | 120.0° |
| N21 | C22 | C26 | H22 | 120.3° | 120.1° |
| N21 | C22 | C23 | C24 | 179.4° | 64.6° |
| N21 | C22 | C23 | C25 | 60.0° | 55.5° |
| N21 | C22 | C23 | H23 | 60.6° | 175.4° |
| N21 | C22 | C26 | O27 | 58.4° | 20.3° |
| N21 | C22 | C26 | N28 | 121.8° | 159.6° |
| H21 | N21 | C22 | C23 | 80.0° | 95.0° |
| H21 | N21 | C22 | C26 | 43.2° | 25.0° |
| H21 | N21 | C22 | H22 | 164.1° | 145.0° |
| C23 | C22 | C26 | H22 | 116.0° | 120.0° |
| C22 | C23 | C24 | C25 | 124.3° | 120.0° |
| C22 | C23 | C24 | H23 | 114.7° | 120.0° |
| C22 | C23 | C25 | H23 | 114.9° | 120.0° |
| C22 | C23 | C24 | H241 | 72.5° | 173.1° |
| C22 | C23 | C24 | H242 | 47.5° | 53.0° |
| C22 | C23 | C24 | H243 | 167.5° | 67.0° |
| C22 | C23 | C25 | H251 | 140.5° | 60.0° |
| C22 | C23 | C25 | H252 | 99.5° | 60.0° |
| C22 | C23 | C25 | H253 | 20.5° | 180.0° |
| C23 | C22 | C26 | O27 | 65.3° | 99.7° |
| C23 | C22 | C26 | N28 | 114.5° | 80.4° |
| C26 | C22 | C23 | C24 | 60.0° | 175.5° |
| C26 | C22 | C23 | C25 | 179.4° | 64.5° |
| C26 | C22 | C23 | H23 | 58.8° | 55.5° |
| C22 | C26 | O27 | N28 | 179.8° | 179.9° |
| C22 | C26 | N28 | C29 | 179.5° | 175.3° |
| C22 | C26 | N28 | H28 | 0.5° | 4.7° |
| H22 | C22 | C23 | C24 | 60.6° | 55.5° |
| H22 | C22 | C23 | C25 | 59.9° | 175.5° |
| H22 | C22 | C23 | H23 | 179.5° | 64.5° |
| H22 | C22 | C26 | O27 | 178.7° | 140.3° |
| H22 | C22 | C26 | N28 | 1.5° | 39.6° |
| C24 | C23 | C25 | H23 | 119.4° | 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 | 14.7° | 60.0° |
| C24 | C23 | C25 | H252 | 134.8° | 180.0° |
| C24 | C23 | C25 | H253 | 105.3° | 60.0° |
| C25 | C23 | C24 | H241 | 51.8° | 66.9° |
| C25 | C23 | C24 | H242 | 171.8° | 173.0° |
| C25 | C23 | C24 | H243 | 68.2° | 53.1° |
| C23 | C25 | H251 | H252 | 120.0° | 120.0° |
| C23 | C25 | H251 | H253 | 120.0° | 119.9° |
| C23 | C25 | H252 | H253 | 120.0° | 120.0° |
| H23 | C23 | C24 | H241 | 172.8° | 53.1° |
| H23 | C23 | C24 | H242 | 67.2° | 67.0° |
| H23 | C23 | C24 | H243 | 52.8° | 173.0° |
| H23 | C23 | C25 | H251 | 104.7° | 180.0° |
| H23 | C23 | C25 | H252 | 15.4° | 60.0° |
| H23 | C23 | C25 | H253 | 135.3° | 60.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
| O27 | C26 | N28 | C29 | 0.3° | 4.8° |
| O27 | C26 | N28 | H28 | 179.7° | 175.3° |
| C26 | N28 | C29 | H28 | 180.0° | 180.0° |
| C26 | N28 | C29 | C51 | 115.9° | 180.0° |
| C26 | N28 | C29 | H291 | 2.0° | 60.0° |
| C26 | N28 | C29 | H292 | 124.1° | 60.0° |
| N28 | C29 | C51 | H291 | 117.9° | 120.0° |
| N28 | C29 | C51 | H292 | 120.0° | 120.0° |
| N28 | C29 | H291 | H292 | 118.7° | 120.0° |
| N28 | C29 | C51 | C52 | 87.7° | 95.0° |
| N28 | C29 | C51 | N56 | 92.2° | 85.3° |
| H28 | N28 | C29 | C51 | 64.2° | 0.0° |
| H28 | N28 | C29 | H291 | 178.0° | 120.0° |
| H28 | N28 | C29 | H292 | 55.8° | 120.0° |
| C51 | C29 | H291 | H292 | 118.7° | 120.0° |
| C29 | C51 | C52 | N56 | 179.9° | 179.7° |
| C29 | C51 | C52 | C53 | 179.9° | 180.0° |
| C29 | C51 | C52 | H52 | 0.1° | 0.0° |
| C29 | C51 | N56 | C55 | 179.9° | 179.7° |
| H291 | C29 | C51 | C52 | 30.2° | 25.0° |
| H291 | C29 | C51 | N56 | 149.9° | 154.7° |
| H292 | C29 | C51 | C52 | 152.3° | 145.0° |
| H292 | C29 | C51 | N56 | 27.7° | 34.7° |
| O30 | C31 | H311 | H312 | 121.3° | 120.0° |
| O35 | C34 | N36 | C37 | 0.4° | 0.0° |
| O35 | C34 | N36 | H36 | 179.6° | 180.0° |
| C34 | N36 | C37 | H36 | 180.0° | 180.0° |
| C34 | N36 | C37 | C38 | 101.1° | 85.0° |
| C34 | N36 | C37 | C41 | 137.4° | 155.0° |
| C34 | N36 | C37 | H37 | 16.0° | 35.0° |
| N36 | C37 | C38 | C41 | 119.6° | 120.0° |
| N36 | C37 | C38 | H37 | 119.2° | 120.0° |
| N36 | C37 | C41 | H37 | 119.3° | 120.0° |
| N36 | C37 | C38 | C39 | 179.3° | 63.1° |
| N36 | C37 | C38 | C40 | 54.9° | 56.9° |
| N36 | C37 | C38 | H38 | 63.3° | 176.9° |
| N36 | C37 | C41 | O42 | 60.3° | 19.9° |
| N36 | C37 | C41 | N43 | 119.7° | 160.1° |
| H36 | N36 | C37 | C38 | 78.9° | 95.0° |
| H36 | N36 | C37 | C41 | 42.7° | 25.0° |
| H36 | N36 | C37 | H37 | 164.0° | 145.0° |
| C38 | C37 | C41 | H37 | 117.2° | 120.0° |
| C37 | C38 | C39 | C40 | 126.7° | 120.0° |
| C37 | C38 | C39 | H38 | 114.6° | 120.0° |
| C37 | C38 | C40 | H38 | 114.7° | 120.0° |
| C37 | C38 | C39 | H391 | 32.7° | 65.1° |
| C37 | C38 | C39 | H392 | 87.3° | 174.8° |
| C37 | C38 | C39 | H393 | 152.8° | 54.8° |
| C37 | C38 | C40 | H401 | 62.4° | 60.0° |
| C37 | C38 | C40 | H402 | 177.6° | 180.0° |
| C37 | C38 | C40 | H403 | 57.6° | 60.0° |
| C38 | C37 | C41 | O42 | 63.2° | 100.1° |
| C38 | C37 | C41 | N43 | 116.8° | 79.9° |
| C41 | C37 | C38 | C39 | 61.1° | 176.9° |
| C41 | C37 | C38 | C40 | 174.5° | 63.1° |
| C41 | C37 | C38 | H38 | 56.3° | 56.9° |
| C37 | C41 | O42 | N43 | 180.0° | 180.0° |
| C37 | C41 | N43 | C44 | 179.9° | 174.9° |
| C37 | C41 | N43 | H43 | 0.1° | 5.1° |
| H37 | C37 | C38 | C39 | 60.1° | 56.9° |
| H37 | C37 | C38 | C40 | 64.3° | 176.9° |
| H37 | C37 | C38 | H38 | 177.5° | 63.1° |
| H37 | C37 | C41 | O42 | 179.6° | 139.9° |
| H37 | C37 | C41 | N43 | 0.4° | 40.1° |
| C39 | C38 | C40 | H38 | 118.1° | 119.9° |
| C38 | C39 | H391 | H392 | 120.0° | 120.1° |
| C38 | C39 | H391 | H393 | 120.0° | 120.0° |
| C38 | C39 | H392 | H393 | 120.0° | 120.0° |
| C39 | C38 | C40 | H401 | 64.9° | 180.0° |
| C39 | C38 | C40 | H402 | 55.1° | 59.9° |
| C39 | C38 | C40 | H403 | 175.1° | 60.0° |
| C40 | C38 | C39 | H391 | 94.0° | 54.9° |
| C40 | C38 | C39 | H392 | 146.1° | 65.1° |
| C40 | C38 | C39 | H393 | 26.1° | 174.9° |
| C38 | C40 | H401 | H402 | 120.0° | 120.0° |
| C38 | C40 | H401 | H403 | 120.1° | 120.0° |
| C38 | C40 | H402 | H403 | 120.0° | 120.0° |
| H38 | C38 | C39 | H391 | 147.3° | 174.9° |
| H38 | C38 | C39 | H392 | 27.3° | 54.8° |
| H38 | C38 | C39 | H393 | 92.7° | 65.2° |
| H38 | C38 | C40 | H401 | 177.1° | 60.1° |
| H38 | C38 | C40 | H402 | 62.9° | 60.0° |
| H38 | C38 | C40 | H403 | 57.1° | 179.9° |
| H391 | C39 | H392 | H393 | 120.0° | 119.9° |
| H401 | C40 | H402 | H403 | 120.0° | 120.0° |
| O42 | C41 | N43 | C44 | 0.2° | 5.0° |
| O42 | C41 | N43 | H43 | 179.8° | 175.0° |
| C41 | N43 | C44 | H43 | 180.0° | 180.0° |
| C41 | N43 | C44 | C45 | 162.2° | 180.0° |
| C41 | N43 | C44 | H441 | 43.1° | 60.0° |
| C41 | N43 | C44 | H442 | 77.8° | 60.0° |
| N43 | C44 | C45 | H441 | 119.0° | 120.0° |
| N43 | C44 | C45 | H442 | 120.0° | 120.0° |
| N43 | C44 | H441 | H442 | 119.3° | 120.0° |
| N43 | C44 | C45 | C46 | 135.3° | 95.0° |
| N43 | C44 | C45 | N50 | 44.7° | 85.2° |
| H43 | N43 | C44 | C45 | 17.8° | 0.0° |
| H43 | N43 | C44 | H441 | 136.8° | 120.0° |
| H43 | N43 | C44 | H442 | 102.2° | 120.0° |
| C45 | C44 | H441 | H442 | 119.4° | 120.0° |
| C44 | C45 | C46 | N50 | 180.0° | 179.7° |
| C44 | C45 | C46 | C47 | 179.9° | 180.0° |
| C44 | C45 | C46 | H46 | 0.1° | 0.1° |
| C44 | C45 | N50 | C49 | 179.9° | 179.8° |
| H441 | C44 | C45 | C46 | 16.3° | 25.0° |
| H441 | C44 | C45 | N50 | 163.7° | 154.8° |
| H442 | C44 | C45 | C46 | 104.7° | 145.0° |
| H442 | C44 | C45 | N50 | 75.3° | 34.8° |
| C45 | C46 | C47 | H46 | 180.0° | 179.9° |
| C45 | C46 | C47 | C48 | 0.0° | 0.0° |
| C45 | C46 | C47 | H47 | 180.0° | 179.9° |
| C46 | C45 | N50 | C49 | 0.1° | 0.5° |
| N50 | C45 | C46 | C47 | 0.1° | 0.3° |
| N50 | C45 | C46 | H46 | 179.9° | 179.8° |
| C45 | N50 | C49 | C48 | 0.0° | 0.4° |
| C45 | N50 | C49 | H49 | 180.0° | 179.8° |
| C46 | C47 | C48 | H47 | 180.0° | 180.0° |
| C46 | C47 | C48 | C49 | 0.0° | 0.0° |
| C46 | C47 | C48 | H48 | 180.0° | 180.0° |
| H46 | C46 | C47 | C48 | 179.9° | 180.0° |
| H46 | C46 | C47 | H47 | 0.1° | 0.0° |
| C47 | C48 | C49 | H48 | 180.0° | 179.9° |
| C47 | C48 | C49 | N50 | 0.1° | 0.2° |
| C47 | C48 | C49 | H49 | 180.0° | 180.0° |
| H47 | C47 | C48 | C49 | 180.0° | 180.0° |
| H47 | C47 | C48 | H48 | 0.0° | 0.1° |
| C48 | C49 | N50 | H49 | 180.0° | 179.8° |
| H48 | C48 | C49 | N50 | 179.9° | 179.7° |
| H48 | C48 | C49 | H49 | 0.0° | 0.0° |
| C51 | C52 | C53 | H52 | 180.0° | 180.0° |
| C51 | C52 | C53 | C54 | 0.0° | 0.0° |
| C51 | C52 | C53 | H53 | 180.0° | 180.0° |
| C52 | C51 | N56 | C55 | 0.1° | 0.5° |
| N56 | C51 | C52 | C53 | 0.0° | 0.3° |
| N56 | C51 | C52 | H52 | 180.0° | 179.7° |
| C51 | N56 | C55 | C54 | 0.0° | 0.5° |
| C51 | N56 | C55 | H55 | 179.9° | 179.7° |
| C52 | C53 | C54 | H53 | 180.0° | 180.0° |
| C52 | C53 | C54 | C55 | 0.0° | 0.0° |
| C52 | C53 | C54 | H54 | 180.0° | 180.0° |
| H52 | C52 | C53 | C54 | 180.0° | 180.0° |
| H52 | C52 | C53 | H53 | 0.0° | 0.0° |
| C53 | C54 | C55 | H54 | 180.0° | 180.0° |
| C53 | C54 | C55 | N56 | 0.0° | 0.2° |
| C53 | C54 | C55 | H55 | 180.0° | 180.0° |
| H53 | C53 | C54 | C55 | 180.0° | 180.0° |
| H53 | C53 | C54 | H54 | 0.0° | 0.0° |
| C54 | C55 | N56 | H55 | 180.0° | 179.8° |
| H54 | C54 | C55 | N56 | 180.0° | 179.7° |
| H54 | C54 | C55 | H55 | 0.0° | 0.0° |
