N3C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O34 | N33 | doub | 1.22Å | 1.24Å | |
| N33 | O33 | sing | 1.22Å | 1.22Å | |
| N33 | C33 | sing | 1.48Å | 1.42Å | |
| C33 | C34 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | C32 | sing | 1.39Å | 1.42Å | Aromatic |
| C32 | N35 | sing | 1.40Å | 1.38Å | |
| C32 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| N35 | C36 | sing | 1.47Å | 1.48Å | |
| N35 | HN35 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.53Å | 1.54Å | |
| C36 | C41 | sing | 1.53Å | 1.55Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C41 | S42 | sing | 1.81Å | 1.77Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| S42 | C43 | sing | 1.76Å | 1.71Å | |
| C43 | C44 | sing | 1.39Å | 1.40Å | Aromatic |
| C43 | C48 | doub | 1.39Å | 1.41Å | Aromatic |
| C48 | C47 | sing | 1.38Å | 1.39Å | Aromatic |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C47 | C46 | doub | 1.38Å | 1.40Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C46 | C45 | sing | 1.38Å | 1.39Å | Aromatic |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C45 | C44 | doub | 1.38Å | 1.40Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C44 | H44 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C38 | N39 | sing | 1.47Å | 1.48Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| N39 | C40 | sing | 1.47Å | 1.49Å | |
| N39 | C39 | sing | 1.47Å | 1.48Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H403 | 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 | |
| C31 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C30 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C34 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C29 | S28 | sing | 1.76Å | 1.64Å | |
| S28 | O29 | doub | 1.42Å | 1.45Å | |
| S28 | N27 | sing | 1.66Å | 1.54Å | |
| S28 | O28 | doub | 1.42Å | 1.43Å | |
| N27 | C26 | sing | 1.35Å | 1.35Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| C26 | C23 | sing | 1.48Å | 1.49Å | |
| C26 | O26 | doub | 1.22Å | 1.23Å | |
| C23 | C24 | sing | 1.40Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C20 | N17 | sing | 1.39Å | 1.41Å | |
| N17 | C18 | sing | 1.47Å | 1.46Å | |
| N17 | C16 | sing | 1.47Å | 1.46Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C15 | N14 | sing | 1.47Å | 1.47Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | N14 | sing | 1.47Å | 1.46Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N14 | C13 | sing | 1.47Å | 1.49Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C12 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | C4 | sing | 1.48Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | CL1 | sing | 1.74Å | 1.80Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O34 | N33 | O33 | 117.1° | 120.0° |
| O34 | N33 | C33 | 124.7° | 120.0° |
| O33 | N33 | C33 | 118.2° | 120.0° |
| N33 | C33 | C34 | 115.8° | 120.0° |
| N33 | C33 | C32 | 124.5° | 120.1° |
| C34 | C33 | C32 | 119.6° | 119.9° |
| C33 | C34 | C29 | 122.8° | 120.1° |
| C33 | C34 | H34 | 118.6° | 120.0° |
| C33 | C32 | N35 | 119.4° | 120.1° |
| C33 | C32 | C31 | 118.4° | 119.8° |
| N35 | C32 | C31 | 122.1° | 120.1° |
| C32 | N35 | C36 | 126.1° | 120.0° |
| C32 | N35 | HN35 | 104.3° | 120.0° |
| C32 | C31 | C30 | 121.1° | 119.9° |
| C32 | C31 | H31 | 119.4° | 120.1° |
| C36 | N35 | HN35 | 104.3° | 120.0° |
| N35 | C36 | C37 | 109.2° | 109.5° |
| N35 | C36 | C41 | 113.6° | 109.5° |
| N35 | C36 | H36 | 106.7° | 109.5° |
| C37 | C36 | C41 | 109.1° | 109.5° |
| C37 | C36 | H36 | 111.4° | 109.5° |
| C36 | C37 | C38 | 109.9° | 109.5° |
| C36 | C37 | H371 | 109.3° | 109.5° |
| C36 | C37 | H372 | 109.2° | 109.4° |
| C41 | C36 | H36 | 106.8° | 109.5° |
| C36 | C41 | S42 | 111.0° | 109.5° |
| C36 | C41 | H411 | 109.0° | 109.5° |
| C36 | C41 | H412 | 108.6° | 109.4° |
| S42 | C41 | H411 | 108.9° | 109.5° |
| S42 | C41 | H412 | 108.6° | 109.5° |
| C41 | S42 | C43 | 110.5° | 103.0° |
| H411 | C41 | H412 | 110.7° | 109.5° |
| S42 | C43 | C44 | 119.5° | 120.1° |
| S42 | C43 | C48 | 120.8° | 120.1° |
| C44 | C43 | C48 | 119.7° | 119.8° |
| C43 | C44 | C45 | 120.1° | 119.9° |
| C43 | C44 | H44 | 119.9° | 120.0° |
| C43 | C48 | C47 | 119.8° | 119.9° |
| C43 | C48 | H48 | 120.1° | 120.1° |
| C47 | C48 | H48 | 120.1° | 120.0° |
| C48 | C47 | C46 | 120.4° | 120.1° |
| C48 | C47 | H47 | 119.8° | 120.0° |
| C46 | C47 | H47 | 119.8° | 120.0° |
| C47 | C46 | C45 | 119.9° | 120.1° |
| C47 | C46 | H46 | 120.1° | 119.9° |
| C45 | C46 | H46 | 120.1° | 119.9° |
| C46 | C45 | C44 | 120.2° | 120.1° |
| C46 | C45 | H45 | 119.9° | 119.9° |
| C44 | C45 | H45 | 119.9° | 120.0° |
| C45 | C44 | H44 | 120.0° | 120.0° |
| C38 | C37 | H371 | 109.3° | 109.5° |
| C38 | C37 | H372 | 109.2° | 109.5° |
| C37 | C38 | N39 | 112.0° | 109.5° |
| C37 | C38 | H381 | 108.7° | 109.5° |
| C37 | C38 | H382 | 108.1° | 109.5° |
| H371 | C37 | H372 | 109.8° | 109.5° |
| N39 | C38 | H381 | 108.6° | 109.4° |
| N39 | C38 | H382 | 108.1° | 109.5° |
| C38 | N39 | C40 | 108.7° | 111.0° |
| C38 | N39 | C39 | 112.2° | 111.0° |
| H381 | C38 | H382 | 111.4° | 109.5° |
| C40 | N39 | C39 | 110.6° | 111.0° |
| N39 | C40 | H401 | 109.5° | 109.5° |
| N39 | C40 | H402 | 109.5° | 109.5° |
| N39 | C40 | H403 | 109.4° | 109.5° |
| N39 | C39 | H391 | 109.5° | 109.5° |
| N39 | C39 | H392 | 109.5° | 109.5° |
| N39 | C39 | H393 | 109.5° | 109.5° |
| H401 | C40 | H402 | 109.5° | 109.5° |
| H401 | C40 | H403 | 109.5° | 109.4° |
| H402 | C40 | H403 | 109.5° | 109.5° |
| H391 | C39 | H392 | 109.5° | 109.4° |
| H391 | C39 | H393 | 109.4° | 109.5° |
| H392 | C39 | H393 | 109.5° | 109.4° |
| C30 | C31 | H31 | 119.5° | 120.0° |
| C31 | C30 | C29 | 121.0° | 120.0° |
| C31 | C30 | H30 | 119.5° | 120.0° |
| C29 | C30 | H30 | 119.5° | 120.0° |
| C30 | C29 | C34 | 117.1° | 120.1° |
| C30 | C29 | S28 | 124.2° | 119.9° |
| C29 | C34 | H34 | 118.6° | 119.9° |
| C34 | C29 | S28 | 118.7° | 119.9° |
| C29 | S28 | O29 | 109.5° | 106.4° |
| C29 | S28 | N27 | 104.8° | 107.2° |
| C29 | S28 | O28 | 111.4° | 106.4° |
| O29 | S28 | N27 | 110.2° | 106.4° |
| O29 | S28 | O28 | 110.3° | 123.2° |
| N27 | S28 | O28 | 110.6° | 106.4° |
| S28 | N27 | C26 | 125.1° | 119.9° |
| S28 | N27 | HN27 | 117.4° | 120.0° |
| C26 | N27 | HN27 | 117.5° | 120.0° |
| N27 | C26 | C23 | 118.8° | 120.0° |
| N27 | C26 | O26 | 125.3° | 120.1° |
| C23 | C26 | O26 | 115.7° | 120.0° |
| C26 | C23 | C24 | 121.0° | 120.1° |
| C26 | C23 | C22 | 119.7° | 120.0° |
| C24 | C23 | C22 | 119.2° | 119.9° |
| C23 | C24 | C25 | 120.7° | 119.9° |
| C23 | C24 | H24 | 119.6° | 120.1° |
| C23 | C22 | C21 | 120.3° | 119.9° |
| C23 | C22 | H22 | 119.8° | 120.1° |
| C21 | C22 | H22 | 119.9° | 120.0° |
| C22 | C21 | C20 | 121.1° | 120.0° |
| C22 | C21 | H21 | 119.5° | 120.0° |
| C20 | C21 | H21 | 119.5° | 120.0° |
| C21 | C20 | C25 | 117.6° | 120.2° |
| C21 | C20 | N17 | 121.4° | 119.9° |
| C25 | C24 | H24 | 119.7° | 120.1° |
| C24 | C25 | C20 | 121.1° | 120.1° |
| C24 | C25 | H25 | 119.5° | 119.9° |
| C20 | C25 | H25 | 119.4° | 120.0° |
| C25 | C20 | N17 | 121.0° | 119.9° |
| C20 | N17 | C18 | 117.5° | 111.0° |
| C20 | N17 | C16 | 118.3° | 111.0° |
| C18 | N17 | C16 | 124.1° | 110.9° |
| N17 | C18 | C19 | 114.8° | 109.3° |
| N17 | C18 | H181 | 107.7° | 109.5° |
| N17 | C18 | H182 | 106.5° | 109.5° |
| N17 | C16 | C15 | 112.8° | 109.3° |
| N17 | C16 | H161 | 108.4° | 109.4° |
| N17 | C16 | H162 | 107.6° | 109.5° |
| C15 | C16 | H161 | 108.4° | 109.4° |
| C15 | C16 | H162 | 107.6° | 109.5° |
| C16 | C15 | N14 | 113.5° | 109.4° |
| C16 | C15 | H151 | 108.2° | 109.5° |
| C16 | C15 | H152 | 107.2° | 109.5° |
| H161 | C16 | H162 | 112.1° | 109.6° |
| N14 | C15 | H151 | 108.2° | 109.5° |
| N14 | C15 | H152 | 107.3° | 109.5° |
| C15 | N14 | C19 | 111.1° | 110.9° |
| C15 | N14 | C13 | 108.4° | 111.0° |
| H151 | C15 | H152 | 112.6° | 109.5° |
| C19 | C18 | H181 | 107.7° | 109.5° |
| C19 | C18 | H182 | 106.5° | 109.5° |
| C18 | C19 | N14 | 115.1° | 109.3° |
| C18 | C19 | H191 | 107.7° | 109.5° |
| C18 | C19 | H192 | 106.4° | 109.5° |
| H181 | C18 | H182 | 113.7° | 109.6° |
| N14 | C19 | H191 | 107.7° | 109.5° |
| N14 | C19 | H192 | 106.4° | 109.5° |
| C19 | N14 | C13 | 113.7° | 111.0° |
| H191 | C19 | H192 | 113.9° | 109.5° |
| N14 | C13 | C12 | 114.5° | 109.5° |
| N14 | C13 | H131 | 107.8° | 109.4° |
| N14 | C13 | H132 | 106.7° | 109.5° |
| C12 | C13 | H131 | 107.8° | 109.5° |
| C12 | C13 | H132 | 106.7° | 109.5° |
| C13 | C12 | C7 | 122.8° | 120.1° |
| C13 | C12 | C11 | 116.4° | 120.0° |
| H131 | C13 | H132 | 113.5° | 109.5° |
| C7 | C12 | C11 | 120.8° | 119.9° |
| C12 | C7 | C8 | 117.5° | 119.8° |
| C12 | C7 | C4 | 126.5° | 120.1° |
| C12 | C11 | C10 | 120.0° | 120.1° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C11 | C10 | C9 | 119.3° | 120.3° |
| C11 | C10 | H10 | 120.3° | 119.8° |
| C9 | C10 | H10 | 120.4° | 119.9° |
| C10 | C9 | C8 | 121.2° | 120.1° |
| C10 | C9 | H9 | 119.4° | 120.0° |
| C8 | C9 | H9 | 119.4° | 119.9° |
| C9 | C8 | C7 | 121.2° | 119.9° |
| C9 | C8 | H8 | 119.4° | 120.1° |
| C7 | C8 | H8 | 119.4° | 120.1° |
| C8 | C7 | C4 | 116.0° | 120.1° |
| C7 | C4 | C5 | 120.6° | 120.1° |
| C7 | C4 | C3 | 120.6° | 120.1° |
| C5 | C4 | C3 | 118.7° | 119.8° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C4 | C5 | H5 | 119.9° | 120.1° |
| C4 | C3 | C2 | 120.8° | 119.9° |
| C4 | C3 | H3 | 119.6° | 120.1° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| C3 | C2 | C1 | 120.6° | 120.1° |
| C3 | C2 | H2 | 119.7° | 119.9° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C2 | C1 | C6 | 119.1° | 120.2° |
| C2 | C1 | CL1 | 120.8° | 119.9° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | C1 | 120.5° | 120.1° |
| C5 | C6 | H6 | 119.7° | 119.9° |
| C1 | C6 | H6 | 119.7° | 119.9° |
| C6 | C1 | CL1 | 120.1° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O34 | N33 | O33 | C33 | 178.7° | 179.7° |
| O34 | N33 | C33 | C34 | 169.1° | 38.1° |
| O34 | N33 | C33 | C32 | 9.0° | 141.6° |
| O33 | N33 | C33 | C34 | 9.5° | 142.1° |
| O33 | N33 | C33 | C32 | 172.4° | 38.2° |
| N33 | C33 | C34 | C32 | 178.2° | 179.7° |
| N33 | C33 | C32 | N35 | 4.2° | 0.0° |
| N33 | C33 | C32 | C31 | 179.8° | 179.9° |
| N33 | C33 | C34 | C29 | 178.7° | 179.7° |
| N33 | C33 | C34 | H34 | 1.3° | 0.1° |
| C34 | C33 | C32 | N35 | 177.7° | 179.7° |
| C34 | C33 | C32 | C31 | 1.7° | 0.2° |
| C33 | C34 | C29 | C30 | 1.4° | 0.6° |
| C33 | C34 | C29 | H34 | 180.0° | 179.7° |
| C33 | C34 | C29 | S28 | 178.4° | 179.7° |
| C33 | C32 | N35 | C31 | 175.9° | 179.9° |
| C33 | C32 | N35 | C36 | 166.1° | 173.9° |
| C33 | C32 | N35 | HN35 | 46.1° | 6.1° |
| C33 | C32 | C31 | C30 | 1.0° | 0.0° |
| C33 | C32 | C31 | H31 | 179.0° | 180.0° |
| C32 | C33 | C34 | C29 | 0.5° | 0.6° |
| C32 | C33 | C34 | H34 | 179.5° | 179.8° |
| C32 | N35 | C36 | HN35 | 120.0° | 180.0° |
| C32 | N35 | C36 | C37 | 169.2° | 85.0° |
| C32 | N35 | C36 | C41 | 68.7° | 155.0° |
| C32 | N35 | C36 | H36 | 48.7° | 35.0° |
| N35 | C32 | C31 | C30 | 176.9° | 179.9° |
| N35 | C32 | C31 | H31 | 3.1° | 0.1° |
| C31 | C32 | N35 | C36 | 9.7° | 6.0° |
| C31 | C32 | N35 | HN35 | 129.8° | 174.0° |
| C32 | C31 | C30 | H31 | 180.0° | 180.0° |
| C32 | C31 | C30 | C29 | 0.9° | 0.0° |
| C32 | C31 | C30 | H30 | 179.1° | 180.0° |
| N35 | C36 | C37 | C41 | 124.7° | 120.0° |
| N35 | C36 | C37 | H36 | 117.6° | 120.0° |
| N35 | C36 | C41 | H36 | 117.4° | 120.0° |
| N35 | C36 | C41 | S42 | 55.3° | 60.0° |
| N35 | C36 | C41 | H411 | 175.3° | 60.0° |
| N35 | C36 | C41 | H412 | 64.0° | 180.0° |
| N35 | C36 | C37 | C38 | 90.1° | 65.0° |
| N35 | C36 | C37 | H371 | 149.9° | 175.0° |
| N35 | C36 | C37 | H372 | 29.7° | 55.0° |
| HN35 | N35 | C36 | C37 | 70.8° | 95.0° |
| HN35 | N35 | C36 | C41 | 51.3° | 25.0° |
| HN35 | N35 | C36 | H36 | 168.7° | 145.0° |
| C37 | C36 | C41 | H36 | 120.5° | 120.0° |
| C37 | C36 | C41 | S42 | 66.8° | 180.0° |
| C37 | C36 | C41 | H411 | 53.1° | 60.0° |
| C37 | C36 | C41 | H412 | 173.8° | 60.0° |
| C36 | C37 | C38 | H371 | 120.0° | 120.0° |
| C36 | C37 | C38 | H372 | 119.8° | 120.0° |
| C36 | C37 | H371 | H372 | 119.8° | 119.9° |
| C36 | C37 | C38 | N39 | 162.0° | 180.0° |
| C36 | C37 | C38 | H381 | 42.0° | 60.0° |
| C36 | C37 | C38 | H382 | 79.0° | 60.0° |
| C36 | C41 | S42 | H411 | 120.0° | 120.0° |
| C36 | C41 | S42 | H412 | 119.3° | 120.0° |
| C36 | C41 | H411 | H412 | 119.4° | 120.0° |
| C36 | C41 | S42 | C43 | 93.2° | 180.0° |
| C41 | C36 | C37 | C38 | 145.2° | 175.0° |
| C41 | C36 | C37 | H371 | 25.2° | 55.0° |
| C41 | C36 | C37 | H372 | 95.0° | 65.0° |
| H36 | C36 | C41 | S42 | 172.7° | 60.0° |
| H36 | C36 | C41 | H411 | 67.3° | 180.0° |
| H36 | C36 | C41 | H412 | 53.3° | 60.0° |
| H36 | C36 | C37 | C38 | 27.5° | 55.0° |
| H36 | C36 | C37 | H371 | 92.5° | 65.0° |
| H36 | C36 | C37 | H372 | 147.3° | 175.0° |
| S42 | C41 | H411 | H412 | 119.3° | 120.0° |
| C41 | S42 | C43 | C44 | 121.8° | 180.0° |
| C41 | S42 | C43 | C48 | 57.7° | 0.2° |
| H411 | C41 | S42 | C43 | 146.8° | 60.0° |
| H412 | C41 | S42 | C43 | 26.2° | 60.0° |
| S42 | C43 | C44 | C48 | 179.5° | 179.8° |
| S42 | C43 | C48 | C47 | 179.7° | 180.0° |
| S42 | C43 | C48 | H48 | 0.4° | 0.1° |
| S42 | C43 | C44 | C45 | 179.8° | 179.7° |
| S42 | C43 | C44 | H44 | 0.2° | 0.0° |
| C44 | C43 | C48 | C47 | 0.2° | 0.2° |
| C44 | C43 | C48 | H48 | 179.9° | 179.7° |
| C43 | C44 | C45 | C46 | 0.1° | 0.6° |
| C43 | C44 | C45 | H44 | 180.0° | 179.7° |
| C43 | C44 | C45 | H45 | 179.9° | 179.7° |
| C43 | C48 | C47 | H48 | 180.0° | 179.9° |
| C43 | C48 | C47 | C46 | 0.3° | 0.0° |
| C43 | C48 | C47 | H47 | 179.7° | 180.0° |
| C48 | C43 | C44 | C45 | 0.3° | 0.5° |
| C48 | C43 | C44 | H44 | 179.7° | 179.7° |
| C48 | C47 | C46 | H47 | 180.0° | 180.0° |
| C48 | C47 | C46 | C45 | 0.7° | 0.0° |
| C48 | C47 | C46 | H46 | 179.3° | 180.0° |
| H48 | C48 | C47 | C46 | 179.7° | 180.0° |
| H48 | C48 | C47 | H47 | 0.3° | 0.0° |
| C47 | C46 | C45 | H46 | 180.0° | 180.0° |
| C47 | C46 | C45 | C44 | 0.6° | 0.3° |
| C47 | C46 | C45 | H45 | 179.4° | 180.0° |
| H47 | C47 | C46 | C45 | 179.3° | 180.0° |
| H47 | C47 | C46 | H46 | 0.7° | 0.0° |
| C46 | C45 | C44 | H45 | 180.0° | 179.7° |
| C46 | C45 | C44 | H44 | 179.9° | 179.7° |
| H46 | C46 | C45 | C44 | 179.4° | 179.7° |
| H46 | C46 | C45 | H45 | 0.6° | 0.0° |
| H45 | C45 | C44 | H44 | 0.1° | 0.0° |
| C38 | C37 | H371 | H372 | 119.8° | 120.1° |
| C37 | C38 | N39 | H381 | 120.0° | 120.0° |
| C37 | C38 | N39 | H382 | 118.9° | 120.0° |
| C37 | C38 | H381 | H382 | 119.0° | 120.1° |
| C37 | C38 | N39 | C40 | 173.9° | 66.0° |
| C37 | C38 | N39 | C39 | 63.5° | 170.0° |
| H371 | C37 | C38 | N39 | 78.0° | 60.0° |
| H371 | C37 | C38 | H381 | 162.1° | 180.0° |
| H371 | C37 | C38 | H382 | 41.0° | 60.0° |
| H372 | C37 | C38 | N39 | 42.2° | 60.0° |
| H372 | C37 | C38 | H381 | 77.8° | 59.9° |
| H372 | C37 | C38 | H382 | 161.2° | 180.0° |
| N39 | C38 | H381 | H382 | 119.0° | 119.9° |
| C38 | N39 | C40 | C39 | 123.6° | 124.0° |
| C38 | N39 | C40 | H401 | 59.5° | 60.0° |
| C38 | N39 | C40 | H402 | 179.5° | 180.0° |
| C38 | N39 | C40 | H403 | 60.5° | 60.0° |
| C38 | N39 | C39 | H391 | 156.9° | 60.0° |
| C38 | N39 | C39 | H392 | 83.0° | 180.0° |
| C38 | N39 | C39 | H393 | 37.0° | 60.0° |
| H381 | C38 | N39 | C40 | 53.9° | 54.0° |
| H381 | C38 | N39 | C39 | 176.5° | 70.0° |
| H382 | C38 | N39 | C40 | 67.2° | 173.9° |
| H382 | C38 | N39 | C39 | 55.5° | 50.0° |
| N39 | C40 | H401 | H402 | 120.0° | 120.0° |
| N39 | C40 | H401 | H403 | 120.0° | 120.0° |
| N39 | C40 | H402 | H403 | 120.0° | 120.0° |
| C40 | N39 | C39 | H391 | 81.5° | 176.0° |
| C40 | N39 | C39 | H392 | 38.5° | 56.1° |
| C40 | N39 | C39 | H393 | 158.5° | 63.9° |
| C39 | N39 | C40 | H401 | 64.1° | 64.0° |
| C39 | N39 | C40 | H402 | 55.9° | 56.1° |
| C39 | N39 | C40 | H403 | 175.8° | 176.1° |
| N39 | C39 | H391 | H392 | 120.0° | 120.0° |
| N39 | C39 | H391 | H393 | 120.0° | 120.1° |
| N39 | C39 | H392 | H393 | 120.0° | 120.1° |
| H401 | C40 | H402 | H403 | 120.0° | 120.0° |
| H391 | C39 | H392 | H393 | 120.0° | 119.9° |
| C31 | C30 | C29 | H30 | 180.0° | 179.9° |
| C31 | C30 | C29 | C34 | 2.1° | 0.4° |
| C31 | C30 | C29 | S28 | 179.0° | 180.0° |
| H31 | C31 | C30 | C29 | 179.1° | 180.0° |
| H31 | C31 | C30 | H30 | 0.9° | 0.0° |
| C30 | C29 | C34 | S28 | 177.0° | 179.7° |
| C30 | C29 | C34 | H34 | 178.6° | 179.7° |
| C30 | C29 | S28 | O29 | 146.9° | 23.6° |
| C30 | C29 | S28 | N27 | 94.9° | 90.0° |
| C30 | C29 | S28 | O28 | 24.7° | 156.5° |
| H30 | C30 | C29 | C34 | 177.9° | 179.7° |
| H30 | C30 | C29 | S28 | 1.0° | 0.0° |
| C34 | C29 | S28 | O29 | 36.3° | 156.8° |
| C34 | C29 | S28 | N27 | 81.9° | 89.7° |
| C34 | C29 | S28 | O28 | 158.5° | 23.9° |
| H34 | C34 | C29 | S28 | 1.6° | 0.1° |
| C29 | S28 | O29 | N27 | 114.7° | 114.1° |
| C29 | S28 | O29 | O28 | 122.9° | 122.9° |
| C29 | S28 | N27 | O28 | 120.1° | 113.5° |
| C29 | S28 | N27 | C26 | 63.0° | 65.0° |
| C29 | S28 | N27 | HN27 | 117.0° | 115.0° |
| O29 | S28 | N27 | O28 | 122.2° | 132.9° |
| O29 | S28 | N27 | C26 | 179.3° | 178.5° |
| O29 | S28 | N27 | HN27 | 0.7° | 1.4° |
| S28 | N27 | C26 | HN27 | 180.0° | 180.0° |
| S28 | N27 | C26 | C23 | 175.1° | 180.0° |
| S28 | N27 | C26 | O26 | 0.4° | 0.0° |
| O28 | S28 | N27 | C26 | 57.1° | 48.5° |
| O28 | S28 | N27 | HN27 | 122.9° | 131.5° |
| N27 | C26 | C23 | O26 | 175.9° | 179.9° |
| N27 | C26 | C23 | C24 | 5.0° | 180.0° |
| N27 | C26 | C23 | C22 | 170.3° | 0.3° |
| HN27 | N27 | C26 | C23 | 4.9° | 0.0° |
| HN27 | N27 | C26 | O26 | 179.6° | 179.9° |
| C26 | C23 | C24 | C22 | 175.4° | 179.7° |
| C26 | C23 | C22 | C21 | 177.7° | 179.9° |
| C26 | C23 | C22 | H22 | 2.3° | 0.0° |
| C26 | C23 | C24 | C25 | 177.2° | 180.0° |
| C26 | C23 | C24 | H24 | 2.8° | 0.0° |
| O26 | C26 | C23 | C24 | 179.1° | 0.0° |
| O26 | C26 | C23 | C22 | 5.5° | 179.7° |
| C24 | C23 | C22 | C21 | 2.2° | 0.4° |
| C24 | C23 | C22 | H22 | 177.7° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C20 | 1.0° | 0.1° |
| C23 | C24 | C25 | H25 | 179.0° | 180.0° |
| C23 | C22 | C21 | H22 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 1.8° | 0.0° |
| C23 | C22 | C21 | H21 | 178.3° | 180.0° |
| C22 | C23 | C24 | C25 | 1.9° | 0.3° |
| C22 | C23 | C24 | H24 | 178.1° | 179.7° |
| C22 | C21 | C20 | H21 | 180.0° | 179.9° |
| C22 | C21 | C20 | C25 | 0.8° | 0.3° |
| C22 | C21 | C20 | N17 | 179.8° | 180.0° |
| H22 | C22 | C21 | C20 | 178.2° | 179.9° |
| H22 | C22 | C21 | H21 | 1.8° | 0.1° |
| C21 | C20 | C25 | C24 | 0.5° | 0.4° |
| C21 | C20 | C25 | N17 | 179.4° | 179.7° |
| C21 | C20 | C25 | H25 | 179.5° | 179.7° |
| C21 | C20 | N17 | C18 | 176.1° | 180.0° |
| C21 | C20 | N17 | C16 | 1.4° | 56.2° |
| H21 | C21 | C20 | C25 | 179.2° | 179.6° |
| H21 | C21 | C20 | N17 | 0.2° | 0.0° |
| C24 | C25 | C20 | H25 | 180.0° | 179.9° |
| C24 | C25 | C20 | N17 | 179.9° | 180.0° |
| H24 | C24 | C25 | C20 | 179.0° | 180.0° |
| H24 | C24 | C25 | H25 | 1.0° | 0.0° |
| C25 | C20 | N17 | C18 | 4.5° | 0.3° |
| C25 | C20 | N17 | C16 | 178.0° | 124.2° |
| H25 | C25 | C20 | N17 | 0.1° | 0.0° |
| C20 | N17 | C18 | C16 | 177.4° | 123.9° |
| C20 | N17 | C16 | C15 | 164.6° | 176.8° |
| C20 | N17 | C16 | H161 | 75.4° | 63.3° |
| C20 | N17 | C16 | H162 | 46.0° | 56.8° |
| C20 | N17 | C18 | C19 | 169.3° | 176.8° |
| C20 | N17 | C18 | H181 | 49.2° | 56.9° |
| C20 | N17 | C18 | H182 | 73.1° | 63.3° |
| C18 | N17 | C16 | C15 | 18.1° | 59.3° |
| C18 | N17 | C16 | H161 | 101.9° | 60.6° |
| C18 | N17 | C16 | H162 | 136.7° | 179.3° |
| N17 | C18 | C19 | H181 | 120.0° | 119.9° |
| N17 | C18 | C19 | H182 | 117.6° | 119.9° |
| N17 | C18 | H181 | H182 | 117.8° | 120.1° |
| N17 | C18 | C19 | N14 | 30.7° | 58.4° |
| N17 | C18 | C19 | H191 | 89.3° | 61.6° |
| N17 | C18 | C19 | H192 | 148.2° | 178.4° |
| N17 | C16 | C15 | H161 | 120.0° | 119.9° |
| N17 | C16 | C15 | H162 | 118.6° | 120.0° |
| N17 | C16 | H161 | H162 | 118.6° | 120.1° |
| N17 | C16 | C15 | N14 | 40.2° | 58.3° |
| N17 | C16 | C15 | H151 | 160.2° | 178.3° |
| N17 | C16 | C15 | H152 | 78.1° | 61.6° |
| C16 | N17 | C18 | C19 | 13.4° | 59.3° |
| C16 | N17 | C18 | H181 | 133.4° | 179.2° |
| C16 | N17 | C18 | H182 | 104.2° | 60.6° |
| C15 | C16 | H161 | H162 | 118.6° | 120.1° |
| C16 | C15 | N14 | H151 | 120.0° | 120.0° |
| C16 | C15 | N14 | H152 | 118.2° | 119.9° |
| C16 | C15 | H151 | H152 | 118.3° | 120.0° |
| C16 | C15 | N14 | C19 | 58.9° | 59.3° |
| C16 | C15 | N14 | C13 | 175.5° | 176.8° |
| H161 | C16 | C15 | N14 | 79.8° | 61.5° |
| H161 | C16 | C15 | H151 | 40.2° | 58.5° |
| H161 | C16 | C15 | H152 | 162.0° | 178.5° |
| H162 | C16 | C15 | N14 | 158.8° | 178.3° |
| H162 | C16 | C15 | H151 | 81.2° | 61.7° |
| H162 | C16 | C15 | H152 | 40.5° | 58.4° |
| N14 | C15 | H151 | H152 | 118.4° | 120.1° |
| C15 | N14 | C19 | C18 | 53.9° | 59.4° |
| C15 | N14 | C19 | C13 | 122.6° | 123.9° |
| C15 | N14 | C19 | H191 | 66.1° | 60.6° |
| C15 | N14 | C19 | H192 | 171.3° | 179.3° |
| C15 | N14 | C13 | C12 | 141.1° | 170.0° |
| C15 | N14 | C13 | H131 | 98.9° | 50.0° |
| C15 | N14 | C13 | H132 | 23.3° | 70.0° |
| H151 | C15 | N14 | C19 | 179.0° | 179.3° |
| H151 | C15 | N14 | C13 | 55.5° | 56.8° |
| H152 | C15 | N14 | C19 | 59.3° | 60.6° |
| H152 | C15 | N14 | C13 | 66.3° | 63.3° |
| C19 | C18 | H181 | H182 | 117.8° | 120.1° |
| C18 | C19 | N14 | H191 | 120.0° | 120.0° |
| C18 | C19 | N14 | H192 | 117.5° | 120.0° |
| C18 | C19 | H191 | H192 | 117.7° | 120.0° |
| C18 | C19 | N14 | C13 | 176.4° | 176.8° |
| H181 | C18 | C19 | N14 | 150.7° | 178.3° |
| H181 | C18 | C19 | H191 | 30.7° | 58.3° |
| H181 | C18 | C19 | H192 | 91.8° | 61.7° |
| H182 | C18 | C19 | N14 | 86.9° | 61.5° |
| H182 | C18 | C19 | H191 | 153.0° | 178.5° |
| H182 | C18 | C19 | H192 | 30.6° | 58.5° |
| N14 | C19 | H191 | H192 | 117.7° | 120.1° |
| C19 | N14 | C13 | C12 | 17.0° | 66.2° |
| C19 | N14 | C13 | H131 | 137.0° | 173.8° |
| C19 | N14 | C13 | H132 | 100.7° | 53.8° |
| H191 | C19 | N14 | C13 | 56.4° | 63.2° |
| H192 | C19 | N14 | C13 | 66.1° | 56.8° |
| N14 | C13 | C12 | H131 | 120.0° | 120.0° |
| N14 | C13 | C12 | H132 | 117.8° | 120.0° |
| N14 | C13 | H131 | H132 | 118.0° | 120.0° |
| N14 | C13 | C12 | C7 | 86.9° | 73.1° |
| N14 | C13 | C12 | C11 | 93.1° | 106.6° |
| C12 | C13 | H131 | H132 | 117.9° | 120.1° |
| C13 | C12 | C7 | C11 | 179.9° | 179.7° |
| C13 | C12 | C11 | C10 | 178.7° | 180.0° |
| C13 | C12 | C11 | H11 | 1.3° | 0.0° |
| C13 | C12 | C7 | C8 | 179.1° | 179.7° |
| C13 | C12 | C7 | C4 | 0.5° | 0.0° |
| H131 | C13 | C12 | C7 | 33.0° | 46.8° |
| H131 | C13 | C12 | C11 | 146.9° | 133.5° |
| H132 | C13 | C12 | C7 | 155.3° | 166.9° |
| H132 | C13 | C12 | C11 | 24.6° | 13.4° |
| C7 | C12 | C11 | C10 | 1.4° | 0.3° |
| C7 | C12 | C11 | H11 | 178.6° | 179.7° |
| C12 | C7 | C8 | C9 | 0.7° | 0.5° |
| C12 | C7 | C8 | C4 | 179.7° | 179.7° |
| C12 | C7 | C8 | H8 | 179.3° | 179.7° |
| C12 | C7 | C4 | C5 | 116.1° | 55.5° |
| C12 | C7 | C4 | C3 | 67.8° | 124.1° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C11 | C12 | C7 | C8 | 1.0° | 0.6° |
| C11 | C12 | C7 | C4 | 179.4° | 179.7° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 1.7° | 0.0° |
| C11 | C10 | C9 | H9 | 178.3° | 180.0° |
| H11 | C11 | C10 | C9 | 180.0° | 180.0° |
| H11 | C11 | C10 | H10 | 0.0° | 0.1° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 2.1° | 0.2° |
| C10 | C9 | C8 | H8 | 177.9° | 180.0° |
| H10 | C10 | C9 | C8 | 178.3° | 179.9° |
| H10 | C10 | C9 | H9 | 1.7° | 0.1° |
| C9 | C8 | C7 | H8 | 180.0° | 179.8° |
| C9 | C8 | C7 | C4 | 178.9° | 179.8° |
| H9 | C9 | C8 | C7 | 177.9° | 179.7° |
| H9 | C9 | C8 | H8 | 2.1° | 0.0° |
| C8 | C7 | C4 | C5 | 63.6° | 124.2° |
| C8 | C7 | C4 | C3 | 112.5° | 56.2° |
| H8 | C8 | C7 | C4 | 1.1° | 0.0° |
| C7 | C4 | C5 | C3 | 176.2° | 179.6° |
| C7 | C4 | C3 | C2 | 178.6° | 179.9° |
| C7 | C4 | C3 | H3 | 1.4° | 0.1° |
| C7 | C4 | C5 | C6 | 178.3° | 179.9° |
| C7 | C4 | C5 | H5 | 1.7° | 0.1° |
| C5 | C4 | C3 | C2 | 2.4° | 0.3° |
| C5 | C4 | C3 | H3 | 177.6° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.2° | 0.0° |
| C4 | C5 | C6 | H6 | 178.8° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.8° | 0.0° |
| C4 | C3 | C2 | H2 | 178.2° | 180.0° |
| C3 | C4 | C5 | C6 | 2.1° | 0.3° |
| C3 | C4 | C5 | H5 | 177.8° | 179.7° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.8° | 0.3° |
| C3 | C2 | C1 | CL1 | 179.2° | 179.9° |
| H3 | C3 | C2 | C1 | 178.2° | 180.0° |
| H3 | C3 | C2 | H2 | 1.8° | 0.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.2° |
| C2 | C1 | C6 | CL1 | 180.0° | 179.8° |
| C2 | C1 | C6 | H6 | 179.5° | 179.7° |
| H2 | C2 | C1 | C6 | 179.2° | 179.8° |
| H2 | C2 | C1 | CL1 | 0.8° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | CL1 | 179.5° | 180.0° |
| H5 | C5 | C6 | C1 | 178.8° | 180.0° |
| H5 | C5 | C6 | H6 | 1.2° | 0.0° |
| H6 | C6 | C1 | CL1 | 0.5° | 0.1° |
