Q50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O49 | C48 | doub | 1.21Å | 1.20Å | |
| C48 | N50 | sing | 1.35Å | 1.35Å | |
| C48 | C40 | sing | 1.51Å | 1.51Å | |
| N50 | H501 | sing | 0.97Å | 1.02Å | |
| N50 | H502 | sing | 0.97Å | 1.02Å | |
| C40 | C41 | sing | 1.53Å | 1.52Å | |
| C40 | N39 | sing | 1.47Å | 1.48Å | |
| C40 | H40 | sing | 1.09Å | 1.11Å | |
| C41 | C42 | sing | 1.51Å | 1.49Å | |
| C41 | H411 | sing | 1.09Å | 1.12Å | |
| C41 | H412 | sing | 1.09Å | 1.11Å | |
| C42 | C43 | doub | 1.38Å | 1.38Å | Aromatic |
| C42 | C47 | sing | 1.38Å | 1.40Å | Aromatic |
| C43 | C44 | sing | 1.38Å | 1.38Å | Aromatic |
| C43 | H43 | sing | 1.08Å | 1.10Å | |
| C44 | C45 | doub | 1.38Å | 1.38Å | Aromatic |
| C44 | H44 | sing | 1.08Å | 1.10Å | |
| C45 | C46 | sing | 1.38Å | 1.39Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.10Å | |
| C46 | C47 | doub | 1.38Å | 1.38Å | Aromatic |
| C46 | H46 | sing | 1.08Å | 1.10Å | |
| C47 | H47 | sing | 1.08Å | 1.10Å | |
| N39 | C37 | sing | 1.35Å | 1.35Å | |
| N39 | H39 | sing | 0.97Å | 1.02Å | |
| C37 | O38 | doub | 1.21Å | 1.24Å | |
| C37 | C31 | sing | 1.51Å | 1.51Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | N30 | sing | 1.46Å | 1.44Å | |
| C31 | H31 | sing | 1.09Å | 1.12Å | |
| C32 | C33 | sing | 1.53Å | 1.54Å | |
| C32 | H321 | sing | 1.09Å | 1.12Å | |
| C32 | H322 | sing | 1.09Å | 1.11Å | |
| C33 | C34 | sing | 1.51Å | 1.51Å | |
| C33 | H331 | sing | 1.09Å | 1.11Å | |
| C33 | H332 | sing | 1.09Å | 1.12Å | |
| C34 | O35 | doub | 1.21Å | 1.23Å | |
| C34 | N36 | sing | 1.35Å | 1.33Å | |
| N36 | H361 | sing | 0.97Å | 1.02Å | |
| N36 | H362 | sing | 0.97Å | 1.02Å | |
| N30 | C28 | sing | 1.35Å | 1.33Å | |
| N30 | H30 | sing | 0.97Å | 1.02Å | |
| C28 | O29 | doub | 1.21Å | 1.24Å | |
| C28 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.50Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C20 | H20 | sing | 1.09Å | 1.12Å | |
| C21 | C22 | sing | 1.51Å | 1.47Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C19 | C17 | sing | 1.51Å | 1.52Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C17 | O18 | doub | 1.21Å | 1.43Å | |
| C17 | C9 | sing | 1.51Å | 1.54Å | |
| C9 | N8 | sing | 1.46Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| N8 | C6 | sing | 1.35Å | 1.31Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| C6 | O7 | doub | 1.22Å | 1.23Å | |
| C6 | O5 | sing | 1.35Å | 1.47Å | |
| O5 | C1 | sing | 1.45Å | 1.42Å | |
| C1 | C4 | sing | 1.53Å | 1.51Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C4 | H43A | sing | 1.09Å | 1.12Å | |
| C3 | H31A | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C3 | H33 | sing | 1.09Å | 1.11Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C2 | H23A | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O49 | C48 | N50 | 123.5° | 120.0° |
| O49 | C48 | C40 | 116.2° | 120.0° |
| N50 | C48 | C40 | 120.3° | 120.0° |
| C48 | N50 | H501 | 123.5° | 120.0° |
| C48 | N50 | H502 | 120.3° | 120.0° |
| C48 | C40 | C41 | 110.6° | 109.5° |
| C48 | C40 | N39 | 108.3° | 109.5° |
| C48 | C40 | H40 | 111.2° | 109.5° |
| H501 | N50 | H502 | 116.2° | 120.1° |
| C41 | C40 | N39 | 113.9° | 109.5° |
| C41 | C40 | H40 | 105.2° | 109.5° |
| C40 | C41 | C42 | 115.5° | 109.5° |
| C40 | C41 | H411 | 110.0° | 109.5° |
| C40 | C41 | H412 | 110.0° | 109.5° |
| N39 | C40 | H40 | 107.7° | 109.4° |
| C40 | N39 | C37 | 123.4° | 120.0° |
| C40 | N39 | H39 | 123.2° | 120.0° |
| C42 | C41 | H411 | 110.0° | 109.4° |
| C42 | C41 | H412 | 110.0° | 109.5° |
| C41 | C42 | C43 | 117.9° | 120.0° |
| C41 | C42 | C47 | 120.9° | 120.0° |
| H411 | C41 | H412 | 100.2° | 109.4° |
| C43 | C42 | C47 | 121.2° | 120.0° |
| C42 | C43 | C44 | 120.2° | 120.0° |
| C42 | C43 | H43 | 119.8° | 120.0° |
| C42 | C47 | C46 | 117.9° | 120.0° |
| C42 | C47 | H47 | 121.9° | 120.0° |
| C44 | C43 | H43 | 120.0° | 120.0° |
| C43 | C44 | C45 | 119.1° | 120.0° |
| C43 | C44 | H44 | 120.6° | 120.0° |
| C45 | C44 | H44 | 120.3° | 120.0° |
| C44 | C45 | C46 | 120.8° | 120.0° |
| C44 | C45 | H45 | 119.2° | 120.0° |
| C46 | C45 | H45 | 120.1° | 120.0° |
| C45 | C46 | C47 | 120.7° | 120.0° |
| C45 | C46 | H46 | 120.0° | 120.0° |
| C47 | C46 | H46 | 119.2° | 120.0° |
| C46 | C47 | H47 | 120.2° | 120.0° |
| C37 | N39 | H39 | 113.4° | 120.0° |
| N39 | C37 | O38 | 124.5° | 120.0° |
| N39 | C37 | C31 | 112.9° | 120.1° |
| O38 | C37 | C31 | 122.5° | 120.0° |
| C37 | C31 | C32 | 113.3° | 109.5° |
| C37 | C31 | N30 | 112.2° | 109.5° |
| C37 | C31 | H31 | 102.4° | 109.4° |
| C32 | C31 | N30 | 99.4° | 109.5° |
| C32 | C31 | H31 | 114.5° | 109.5° |
| C31 | C32 | C33 | 116.7° | 109.5° |
| C31 | C32 | H321 | 109.6° | 109.5° |
| C31 | C32 | H322 | 109.6° | 109.5° |
| N30 | C31 | H31 | 115.6° | 109.4° |
| C31 | N30 | C28 | 121.6° | 120.1° |
| C31 | N30 | H30 | 123.5° | 120.0° |
| C33 | C32 | H321 | 109.6° | 109.4° |
| C33 | C32 | H322 | 109.6° | 109.5° |
| C32 | C33 | C34 | 110.5° | 109.5° |
| C32 | C33 | H331 | 111.8° | 109.5° |
| C32 | C33 | H332 | 111.8° | 109.5° |
| H321 | C32 | H322 | 100.6° | 109.5° |
| C34 | C33 | H331 | 111.9° | 109.4° |
| C34 | C33 | H332 | 111.8° | 109.5° |
| C33 | C34 | O35 | 120.9° | 120.0° |
| C33 | C34 | N36 | 116.1° | 120.1° |
| H331 | C33 | H332 | 98.6° | 109.5° |
| O35 | C34 | N36 | 123.0° | 119.9° |
| C34 | N36 | H361 | 116.1° | 120.1° |
| C34 | N36 | H362 | 123.0° | 119.9° |
| H361 | N36 | H362 | 120.9° | 120.0° |
| C28 | N30 | H30 | 114.8° | 119.9° |
| N30 | C28 | O29 | 121.7° | 120.0° |
| N30 | C28 | C20 | 115.3° | 120.1° |
| O29 | C28 | C20 | 122.9° | 120.0° |
| C28 | C20 | C21 | 118.1° | 109.5° |
| C28 | C20 | C19 | 109.1° | 109.5° |
| C28 | C20 | H20 | 102.8° | 109.5° |
| C21 | C20 | C19 | 106.8° | 109.5° |
| C21 | C20 | H20 | 105.3° | 109.5° |
| C20 | C21 | C22 | 107.2° | 109.4° |
| C20 | C21 | H211 | 113.0° | 109.5° |
| C20 | C21 | H212 | 113.0° | 109.5° |
| C19 | C20 | H20 | 114.9° | 109.5° |
| C20 | C19 | C17 | 106.2° | 109.5° |
| C20 | C19 | H191 | 113.4° | 109.5° |
| C20 | C19 | H192 | 113.4° | 109.5° |
| C22 | C21 | H211 | 113.0° | 109.5° |
| C22 | C21 | H212 | 113.1° | 109.5° |
| C21 | C22 | C23 | 120.4° | 120.0° |
| C21 | C22 | C27 | 117.0° | 120.0° |
| H211 | C21 | H212 | 97.4° | 109.5° |
| C23 | C22 | C27 | 122.6° | 120.0° |
| C22 | C23 | C24 | 116.7° | 120.0° |
| C22 | C23 | H23 | 121.5° | 120.0° |
| C22 | C27 | C26 | 119.9° | 120.0° |
| C22 | C27 | H27 | 119.8° | 120.0° |
| C24 | C23 | H23 | 121.8° | 120.0° |
| C23 | C24 | C25 | 120.3° | 120.0° |
| C23 | C24 | H24 | 119.8° | 120.0° |
| C25 | C24 | H24 | 119.9° | 120.0° |
| C24 | C25 | C26 | 121.4° | 120.0° |
| C24 | C25 | H25 | 120.5° | 120.0° |
| C26 | C25 | H25 | 118.1° | 120.0° |
| C25 | C26 | C27 | 119.0° | 120.0° |
| C25 | C26 | H26 | 119.9° | 120.0° |
| C27 | C26 | H26 | 121.1° | 120.0° |
| C26 | C27 | H27 | 120.3° | 120.0° |
| C17 | C19 | H191 | 113.5° | 109.5° |
| C17 | C19 | H192 | 113.4° | 109.4° |
| C19 | C17 | O18 | 107.3° | 120.0° |
| C19 | C17 | C9 | 109.8° | 120.1° |
| H191 | C19 | H192 | 97.0° | 109.4° |
| O18 | C17 | C9 | 114.8° | 120.0° |
| C17 | C9 | N8 | 110.7° | 109.5° |
| C17 | C9 | C10 | 112.8° | 109.5° |
| C17 | C9 | H9 | 105.0° | 109.5° |
| N8 | C9 | C10 | 105.0° | 109.4° |
| N8 | C9 | H9 | 112.8° | 109.4° |
| C9 | N8 | C6 | 122.9° | 120.0° |
| C9 | N8 | HN8 | 124.6° | 120.0° |
| C10 | C9 | H9 | 110.8° | 109.5° |
| C9 | C10 | C11 | 111.3° | 109.5° |
| C9 | C10 | H101 | 111.5° | 109.4° |
| C9 | C10 | H102 | 111.5° | 109.4° |
| C6 | N8 | HN8 | 112.5° | 120.0° |
| N8 | C6 | O7 | 120.5° | 120.0° |
| N8 | C6 | O5 | 115.6° | 120.0° |
| O7 | C6 | O5 | 124.0° | 120.0° |
| C6 | O5 | C1 | 128.5° | 120.0° |
| O5 | C1 | C4 | 108.6° | 109.4° |
| O5 | C1 | C3 | 109.9° | 109.5° |
| O5 | C1 | C2 | 107.1° | 109.5° |
| C4 | C1 | C3 | 112.5° | 109.4° |
| C4 | C1 | C2 | 110.0° | 109.5° |
| C1 | C4 | H41 | 112.5° | 109.5° |
| C1 | C4 | H42 | 108.6° | 109.5° |
| C1 | C4 | H43A | 112.5° | 109.5° |
| C3 | C1 | C2 | 108.5° | 109.5° |
| C1 | C3 | H31A | 112.1° | 109.5° |
| C1 | C3 | H32 | 109.9° | 109.5° |
| C1 | C3 | H33 | 112.1° | 109.4° |
| C1 | C2 | H21 | 113.1° | 109.5° |
| C1 | C2 | H22 | 107.1° | 109.5° |
| C1 | C2 | H23A | 113.1° | 109.5° |
| H41 | C4 | H42 | 112.5° | 109.5° |
| H41 | C4 | H43A | 97.9° | 109.4° |
| H42 | C4 | H43A | 112.5° | 109.5° |
| H31A | C3 | H32 | 112.0° | 109.5° |
| H31A | C3 | H33 | 98.4° | 109.5° |
| H32 | C3 | H33 | 112.0° | 109.4° |
| H21 | C2 | H22 | 113.1° | 109.4° |
| H21 | C2 | H23A | 97.4° | 109.5° |
| H22 | C2 | H23A | 113.1° | 109.5° |
| C11 | C10 | H101 | 111.5° | 109.5° |
| C11 | C10 | H102 | 111.5° | 109.5° |
| C10 | C11 | C12 | 119.2° | 120.0° |
| C10 | C11 | C16 | 121.7° | 120.0° |
| H101 | C10 | H102 | 98.9° | 109.5° |
| C12 | C11 | C16 | 119.1° | 120.0° |
| C11 | C12 | C13 | 121.7° | 120.1° |
| C11 | C12 | H12 | 118.3° | 120.0° |
| C11 | C16 | C15 | 119.2° | 120.0° |
| C11 | C16 | H16 | 120.4° | 120.0° |
| C13 | C12 | H12 | 120.0° | 119.9° |
| C12 | C13 | C14 | 119.5° | 120.0° |
| C12 | C13 | H13 | 120.2° | 120.1° |
| C14 | C13 | H13 | 120.3° | 120.0° |
| C13 | C14 | C15 | 118.7° | 120.0° |
| C13 | C14 | H14 | 121.3° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | C16 | 121.8° | 120.0° |
| C14 | C15 | H15 | 118.4° | 120.0° |
| C16 | C15 | H15 | 119.8° | 120.0° |
| C15 | C16 | H16 | 120.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O49 | C48 | N50 | C40 | 177.5° | 179.9° |
| O49 | C48 | N50 | H501 | 180.0° | 0.1° |
| O49 | C48 | N50 | H502 | 2.5° | 180.0° |
| O49 | C48 | C40 | C41 | 80.3° | 90.0° |
| O49 | C48 | C40 | N39 | 45.2° | 150.0° |
| O49 | C48 | C40 | H40 | 163.3° | 30.0° |
| C48 | N50 | H501 | H502 | 177.6° | 180.0° |
| N50 | C48 | C40 | C41 | 102.1° | 90.1° |
| N50 | C48 | C40 | N39 | 132.5° | 30.0° |
| N50 | C48 | C40 | H40 | 14.4° | 149.9° |
| C40 | C48 | N50 | H501 | 2.5° | 180.0° |
| C40 | C48 | N50 | H502 | 180.0° | 0.1° |
| C48 | C40 | C41 | N39 | 122.2° | 120.0° |
| C48 | C40 | C41 | H40 | 120.1° | 120.0° |
| C48 | C40 | N39 | H40 | 120.3° | 120.0° |
| C48 | C40 | C41 | C42 | 60.3° | 180.0° |
| C48 | C40 | C41 | H411 | 174.4° | 60.0° |
| C48 | C40 | C41 | H412 | 64.9° | 59.9° |
| C48 | C40 | N39 | C37 | 140.6° | 90.0° |
| C48 | C40 | N39 | H39 | 39.4° | 90.0° |
| C41 | C40 | N39 | H40 | 116.2° | 120.0° |
| C40 | C41 | C42 | H411 | 125.3° | 120.0° |
| C40 | C41 | C42 | H412 | 125.3° | 120.1° |
| C40 | C41 | H411 | H412 | 115.8° | 120.0° |
| C40 | C41 | C42 | C43 | 90.2° | 89.9° |
| C40 | C41 | C42 | C47 | 91.2° | 90.3° |
| C41 | C40 | N39 | C37 | 96.0° | 150.0° |
| C41 | C40 | N39 | H39 | 84.0° | 30.0° |
| N39 | C40 | C41 | C42 | 61.8° | 60.0° |
| N39 | C40 | C41 | H411 | 63.4° | 60.0° |
| N39 | C40 | C41 | H412 | 172.9° | 180.0° |
| C40 | N39 | C37 | H39 | 180.0° | 180.0° |
| C40 | N39 | C37 | O38 | 10.3° | 0.0° |
| C40 | N39 | C37 | C31 | 173.3° | 180.0° |
| H40 | C40 | C41 | C42 | 179.5° | 60.0° |
| H40 | C40 | C41 | H411 | 54.2° | 180.0° |
| H40 | C40 | C41 | H412 | 55.2° | 60.1° |
| H40 | C40 | N39 | C37 | 20.3° | 30.0° |
| H40 | C40 | N39 | H39 | 159.8° | 150.0° |
| C42 | C41 | H411 | H412 | 115.8° | 120.0° |
| C41 | C42 | C43 | C47 | 178.6° | 179.8° |
| C41 | C42 | C43 | C44 | 178.4° | 180.0° |
| C41 | C42 | C43 | H43 | 1.6° | 0.1° |
| C41 | C42 | C47 | C46 | 180.0° | 179.8° |
| C41 | C42 | C47 | H47 | 0.0° | 0.2° |
| H411 | C41 | C42 | C43 | 35.1° | 30.0° |
| H411 | C41 | C42 | C47 | 143.5° | 149.7° |
| H412 | C41 | C42 | C43 | 144.5° | 150.0° |
| H412 | C41 | C42 | C47 | 34.1° | 29.8° |
| C42 | C43 | C44 | H43 | 180.0° | 179.9° |
| C42 | C43 | C44 | C45 | 3.3° | 0.0° |
| C42 | C43 | C44 | H44 | 176.8° | 180.0° |
| C43 | C42 | C47 | C46 | 1.4° | 0.5° |
| C43 | C42 | C47 | H47 | 178.6° | 180.0° |
| C47 | C42 | C43 | C44 | 2.9° | 0.2° |
| C47 | C42 | C43 | H43 | 177.0° | 179.7° |
| C42 | C47 | C46 | C45 | 0.2° | 0.5° |
| C42 | C47 | C46 | H47 | 180.0° | 179.5° |
| C42 | C47 | C46 | H46 | 179.8° | 179.7° |
| C43 | C44 | C45 | H44 | 180.0° | 180.0° |
| C43 | C44 | C45 | C46 | 2.1° | 0.0° |
| C43 | C44 | C45 | H45 | 177.9° | 179.9° |
| H43 | C43 | C44 | C45 | 176.7° | 179.9° |
| H43 | C43 | C44 | H44 | 3.3° | 0.1° |
| C44 | C45 | C46 | H45 | 180.0° | 179.9° |
| C44 | C45 | C46 | C47 | 0.6° | 0.2° |
| C44 | C45 | C46 | H46 | 179.4° | 179.9° |
| H44 | C44 | C45 | C46 | 177.9° | 180.0° |
| H44 | C44 | C45 | H45 | 2.1° | 0.1° |
| C45 | C46 | C47 | H46 | 180.0° | 179.9° |
| C45 | C46 | C47 | H47 | 179.8° | 180.0° |
| H45 | C45 | C46 | C47 | 179.4° | 179.9° |
| H45 | C45 | C46 | H46 | 0.6° | 0.0° |
| H46 | C46 | C47 | H47 | 0.2° | 0.1° |
| N39 | C37 | O38 | C31 | 176.1° | 180.0° |
| N39 | C37 | C31 | C32 | 102.1° | 76.9° |
| N39 | C37 | C31 | N30 | 146.3° | 163.0° |
| N39 | C37 | C31 | H31 | 21.8° | 43.1° |
| H39 | N39 | C37 | O38 | 169.7° | 180.0° |
| H39 | N39 | C37 | C31 | 6.7° | 0.0° |
| O38 | C37 | C31 | C32 | 81.4° | 103.0° |
| O38 | C37 | C31 | N30 | 30.2° | 17.0° |
| O38 | C37 | C31 | H31 | 154.7° | 137.0° |
| C37 | C31 | C32 | N30 | 119.3° | 120.1° |
| C37 | C31 | C32 | H31 | 116.9° | 119.9° |
| C37 | C31 | N30 | H31 | 116.9° | 119.9° |
| C37 | C31 | C32 | C33 | 62.9° | 180.0° |
| C37 | C31 | C32 | H321 | 62.3° | 60.0° |
| C37 | C31 | C32 | H322 | 171.8° | 60.0° |
| C37 | C31 | N30 | C28 | 155.1° | 142.4° |
| C37 | C31 | N30 | H30 | 24.8° | 37.6° |
| C32 | C31 | N30 | H31 | 123.1° | 120.0° |
| C31 | C32 | C33 | H321 | 125.3° | 120.0° |
| C31 | C32 | C33 | H322 | 125.3° | 120.0° |
| C31 | C32 | H321 | H322 | 115.4° | 120.0° |
| C31 | C32 | C33 | C34 | 81.2° | 180.0° |
| C31 | C32 | C33 | H331 | 153.5° | 60.0° |
| C31 | C32 | C33 | H332 | 44.0° | 60.0° |
| C32 | C31 | N30 | C28 | 84.8° | 97.6° |
| C32 | C31 | N30 | H30 | 95.2° | 82.4° |
| N30 | C31 | C32 | C33 | 177.8° | 60.0° |
| N30 | C31 | C32 | H321 | 56.9° | 60.0° |
| N30 | C31 | C32 | H322 | 52.5° | 180.0° |
| C31 | N30 | C28 | H30 | 180.0° | 180.0° |
| C31 | N30 | C28 | O29 | 1.3° | 5.4° |
| C31 | N30 | C28 | C20 | 177.9° | 174.6° |
| H31 | C31 | C32 | C33 | 54.0° | 60.0° |
| H31 | C31 | C32 | H321 | 179.2° | 180.0° |
| H31 | C31 | C32 | H322 | 71.3° | 60.0° |
| H31 | C31 | N30 | C28 | 38.3° | 22.4° |
| H31 | C31 | N30 | H30 | 141.7° | 157.6° |
| C33 | C32 | H321 | H322 | 115.4° | 120.0° |
| C32 | C33 | C34 | H331 | 125.3° | 120.0° |
| C32 | C33 | C34 | H332 | 125.2° | 120.0° |
| C32 | C33 | H331 | H332 | 117.7° | 120.0° |
| C32 | C33 | C34 | O35 | 42.5° | 0.0° |
| C32 | C33 | C34 | N36 | 138.2° | 180.0° |
| H321 | C32 | C33 | C34 | 44.1° | 60.0° |
| H321 | C32 | C33 | H331 | 81.2° | 180.0° |
| H321 | C32 | C33 | H332 | 169.3° | 60.0° |
| H322 | C32 | C33 | C34 | 153.5° | 60.0° |
| H322 | C32 | C33 | H331 | 28.2° | 60.0° |
| H322 | C32 | C33 | H332 | 81.2° | 180.0° |
| C34 | C33 | H331 | H332 | 117.7° | 120.0° |
| C33 | C34 | O35 | N36 | 179.3° | 180.0° |
| C33 | C34 | N36 | H361 | 180.0° | 180.0° |
| C33 | C34 | N36 | H362 | 0.7° | 0.1° |
| H331 | C33 | C34 | O35 | 82.8° | 120.0° |
| H331 | C33 | C34 | N36 | 96.5° | 60.0° |
| H332 | C33 | C34 | O35 | 167.7° | 120.0° |
| H332 | C33 | C34 | N36 | 12.9° | 60.0° |
| O35 | C34 | N36 | H361 | 0.7° | 0.0° |
| O35 | C34 | N36 | H362 | 180.0° | 179.9° |
| C34 | N36 | H361 | H362 | 179.3° | 179.9° |
| N30 | C28 | O29 | C20 | 176.3° | 180.0° |
| N30 | C28 | C20 | C21 | 81.2° | 106.4° |
| N30 | C28 | C20 | C19 | 156.6° | 133.5° |
| N30 | C28 | C20 | H20 | 34.2° | 13.6° |
| H30 | N30 | C28 | O29 | 178.7° | 174.6° |
| H30 | N30 | C28 | C20 | 2.1° | 5.4° |
| O29 | C28 | C20 | C21 | 102.3° | 73.6° |
| O29 | C28 | C20 | C19 | 19.9° | 46.4° |
| O29 | C28 | C20 | H20 | 142.3° | 166.4° |
| C28 | C20 | C21 | C19 | 123.3° | 120.0° |
| C28 | C20 | C21 | H20 | 114.0° | 120.0° |
| C28 | C20 | C19 | H20 | 114.9° | 120.0° |
| C28 | C20 | C21 | C22 | 23.7° | 62.2° |
| C28 | C20 | C21 | H211 | 148.9° | 177.8° |
| C28 | C20 | C21 | H212 | 101.6° | 57.7° |
| C28 | C20 | C19 | C17 | 83.5° | 180.0° |
| C28 | C20 | C19 | H191 | 151.2° | 60.0° |
| C28 | C20 | C19 | H192 | 41.7° | 60.0° |
| C21 | C20 | C19 | H20 | 116.4° | 120.0° |
| C20 | C21 | C22 | H211 | 125.3° | 120.0° |
| C20 | C21 | C22 | H212 | 125.3° | 120.0° |
| C20 | C21 | H211 | H212 | 118.9° | 120.0° |
| C20 | C21 | C22 | C23 | 79.9° | 85.7° |
| C20 | C21 | C22 | C27 | 98.5° | 94.7° |
| C21 | C20 | C19 | C17 | 147.7° | 60.0° |
| C21 | C20 | C19 | H191 | 22.5° | 60.0° |
| C21 | C20 | C19 | H192 | 87.0° | 180.0° |
| C19 | C20 | C21 | C22 | 99.7° | 177.7° |
| C19 | C20 | C21 | H211 | 25.6° | 57.8° |
| C19 | C20 | C21 | H212 | 135.0° | 62.3° |
| C20 | C19 | C17 | H191 | 125.3° | 120.0° |
| C20 | C19 | C17 | H192 | 125.2° | 120.1° |
| C20 | C19 | H191 | H192 | 119.4° | 120.0° |
| C20 | C19 | C17 | O18 | 78.9° | 0.0° |
| C20 | C19 | C17 | C9 | 155.7° | 180.0° |
| H20 | C20 | C21 | C22 | 137.7° | 57.7° |
| H20 | C20 | C21 | H211 | 97.1° | 62.2° |
| H20 | C20 | C21 | H212 | 12.4° | 177.7° |
| H20 | C20 | C19 | C17 | 31.4° | 60.0° |
| H20 | C20 | C19 | H191 | 93.9° | 180.0° |
| H20 | C20 | C19 | H192 | 156.6° | 60.0° |
| C22 | C21 | H211 | H212 | 119.0° | 120.0° |
| C21 | C22 | C23 | C27 | 178.3° | 179.6° |
| C21 | C22 | C23 | C24 | 179.1° | 180.0° |
| C21 | C22 | C23 | H23 | 0.8° | 0.1° |
| C21 | C22 | C27 | C26 | 179.3° | 179.8° |
| C21 | C22 | C27 | H27 | 0.7° | 0.3° |
| H211 | C21 | C22 | C23 | 45.4° | 34.3° |
| H211 | C21 | C22 | C27 | 136.2° | 145.3° |
| H212 | C21 | C22 | C23 | 154.9° | 154.3° |
| H212 | C21 | C22 | C27 | 26.8° | 25.3° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.6° | 0.0° |
| C22 | C23 | C24 | H24 | 179.4° | 179.9° |
| C23 | C22 | C27 | C26 | 1.0° | 0.6° |
| C23 | C22 | C27 | H27 | 179.1° | 179.9° |
| C27 | C22 | C23 | C24 | 0.8° | 0.3° |
| C27 | C22 | C23 | H23 | 179.1° | 179.7° |
| C22 | C27 | C26 | C25 | 0.4° | 0.5° |
| C22 | C27 | C26 | H27 | 180.0° | 179.5° |
| C22 | C27 | C26 | H26 | 179.6° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 2.1° | 0.0° |
| C23 | C24 | C25 | H25 | 177.9° | 179.9° |
| H23 | C23 | C24 | C25 | 179.4° | 179.9° |
| H23 | C23 | C24 | H24 | 0.6° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 1.9° | 0.2° |
| C24 | C25 | C26 | H26 | 178.1° | 180.0° |
| H24 | C24 | C25 | C26 | 178.0° | 180.0° |
| H24 | C24 | C25 | H25 | 2.0° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.7° |
| C25 | C26 | C27 | H27 | 179.5° | 180.0° |
| H25 | C25 | C26 | C27 | 178.1° | 179.8° |
| H25 | C25 | C26 | H26 | 1.9° | 0.1° |
| H26 | C26 | C27 | H27 | 0.4° | 0.2° |
| C17 | C19 | H191 | H192 | 119.4° | 119.9° |
| C19 | C17 | O18 | C9 | 122.3° | 180.0° |
| C19 | C17 | C9 | N8 | 65.4° | 150.0° |
| C19 | C17 | C9 | C10 | 177.3° | 90.0° |
| C19 | C17 | C9 | H9 | 56.6° | 30.0° |
| H191 | C19 | C17 | O18 | 46.3° | 120.0° |
| H191 | C19 | C17 | C9 | 79.0° | 60.0° |
| H192 | C19 | C17 | O18 | 155.8° | 120.0° |
| H192 | C19 | C17 | C9 | 30.5° | 60.0° |
| O18 | C17 | C9 | N8 | 55.5° | 30.0° |
| O18 | C17 | C9 | C10 | 61.8° | 90.0° |
| O18 | C17 | C9 | H9 | 177.5° | 150.0° |
| C17 | C9 | N8 | C10 | 122.0° | 120.0° |
| C17 | C9 | N8 | H9 | 117.3° | 120.0° |
| C17 | C9 | C10 | H9 | 117.4° | 120.0° |
| C17 | C9 | N8 | C6 | 92.3° | 150.0° |
| C17 | C9 | N8 | HN8 | 87.7° | 30.0° |
| C17 | C9 | C10 | C11 | 179.3° | NaN° |
| C17 | C9 | C10 | H101 | 55.4° | 60.0° |
| C17 | C9 | C10 | H102 | 54.1° | 60.0° |
| N8 | C9 | C10 | H9 | 122.0° | 119.9° |
| C9 | N8 | C6 | HN8 | 180.0° | 179.9° |
| C9 | N8 | C6 | O7 | 0.8° | 0.0° |
| C9 | N8 | C6 | O5 | 179.0° | 180.0° |
| N8 | C9 | C10 | C11 | 58.7° | 60.0° |
| N8 | C9 | C10 | H101 | 176.0° | 60.0° |
| N8 | C9 | C10 | H102 | 66.5° | 180.0° |
| C10 | C9 | N8 | C6 | 145.8° | 90.0° |
| C10 | C9 | N8 | HN8 | 34.2° | 90.0° |
| C9 | C10 | C11 | H101 | 125.3° | 120.0° |
| C9 | C10 | C11 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H102 | 117.4° | 119.9° |
| C9 | C10 | C11 | C12 | 108.3° | 90.0° |
| C9 | C10 | C11 | C16 | 70.4° | 90.3° |
| H9 | C9 | N8 | C6 | 25.1° | 30.0° |
| H9 | C9 | N8 | HN8 | 154.9° | 150.1° |
| H9 | C9 | C10 | C11 | 63.3° | 60.0° |
| H9 | C9 | C10 | H101 | 62.0° | 180.0° |
| H9 | C9 | C10 | H102 | 171.4° | 60.1° |
| N8 | C6 | O7 | O5 | 179.8° | 180.0° |
| N8 | C6 | O5 | C1 | 170.2° | 180.0° |
| HN8 | N8 | C6 | O7 | 179.2° | 179.9° |
| HN8 | N8 | C6 | O5 | 1.0° | 0.1° |
| O7 | C6 | O5 | C1 | 10.0° | 0.0° |
| C6 | O5 | C1 | C4 | 52.3° | 180.0° |
| C6 | O5 | C1 | C3 | 71.2° | 60.0° |
| C6 | O5 | C1 | C2 | 171.1° | 60.0° |
| O5 | C1 | C4 | C3 | 121.9° | 120.0° |
| O5 | C1 | C4 | C2 | 117.0° | 120.0° |
| O5 | C1 | C3 | C2 | 116.8° | 120.1° |
| O5 | C1 | C4 | H41 | 54.7° | 180.0° |
| O5 | C1 | C4 | H42 | 180.0° | 60.0° |
| O5 | C1 | C4 | H43A | 54.7° | 60.1° |
| O5 | C1 | C3 | H31A | 54.7° | 59.9° |
| O5 | C1 | C3 | H32 | 180.0° | 180.0° |
| O5 | C1 | C3 | H33 | 54.8° | 60.1° |
| O5 | C1 | C2 | H21 | 54.7° | 60.0° |
| O5 | C1 | C2 | H22 | 180.0° | 60.0° |
| O5 | C1 | C2 | H23A | 54.7° | 180.0° |
| C4 | C1 | C3 | C2 | 122.0° | 120.0° |
| C1 | C4 | H41 | H42 | 123.1° | 120.1° |
| C1 | C4 | H41 | H43A | 118.5° | 120.0° |
| C1 | C4 | H42 | H43A | 125.3° | 120.0° |
| C4 | C1 | C3 | H31A | 66.4° | 60.0° |
| C4 | C1 | C3 | H32 | 58.8° | 60.1° |
| C4 | C1 | C3 | H33 | 175.9° | 180.0° |
| C4 | C1 | C2 | H21 | 172.6° | 60.0° |
| C4 | C1 | C2 | H22 | 62.1° | 180.0° |
| C4 | C1 | C2 | H23A | 63.2° | 60.0° |
| C3 | C1 | C4 | H41 | 176.6° | 60.1° |
| C3 | C1 | C4 | H42 | 58.1° | 60.0° |
| C3 | C1 | C4 | H43A | 67.2° | 180.0° |
| C1 | C3 | H31A | H32 | 124.0° | 120.1° |
| C1 | C3 | H31A | H33 | 118.0° | 120.0° |
| C1 | C3 | H32 | H33 | 125.2° | 119.9° |
| C3 | C1 | C2 | H21 | 63.9° | 180.0° |
| C3 | C1 | C2 | H22 | 61.4° | 60.0° |
| C3 | C1 | C2 | H23A | 173.3° | 60.0° |
| C2 | C1 | C4 | H41 | 62.2° | 60.0° |
| C2 | C1 | C4 | H42 | 63.0° | 180.0° |
| C2 | C1 | C4 | H43A | 171.7° | 60.0° |
| C2 | C1 | C3 | H31A | 171.6° | 180.0° |
| C2 | C1 | C3 | H32 | 63.2° | 59.9° |
| C2 | C1 | C3 | H33 | 62.1° | 60.0° |
| C1 | C2 | H21 | H22 | 122.0° | 120.0° |
| C1 | C2 | H21 | H23A | 119.0° | 120.0° |
| C1 | C2 | H22 | H23A | 125.3° | 120.0° |
| H41 | C4 | H42 | H43A | 109.5° | 119.9° |
| H31A | C3 | H32 | H33 | 109.5° | 120.0° |
| H21 | C2 | H22 | H23A | 109.5° | 120.0° |
| C11 | C10 | H101 | H102 | 117.4° | 120.1° |
| C10 | C11 | C12 | C16 | 178.7° | 179.7° |
| C10 | C11 | C12 | C13 | 178.1° | 180.0° |
| C10 | C11 | C12 | H12 | 1.9° | 0.0° |
| C10 | C11 | C16 | C15 | 179.3° | 179.8° |
| C10 | C11 | C16 | H16 | 0.7° | 0.3° |
| H101 | C10 | C11 | C12 | 126.4° | 30.0° |
| H101 | C10 | C11 | C16 | 54.9° | 149.7° |
| H102 | C10 | C11 | C12 | 17.0° | 150.0° |
| H102 | C10 | C11 | C16 | 164.3° | 29.6° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.1° |
| C11 | C12 | C13 | H13 | 179.2° | 179.9° |
| C12 | C11 | C16 | C15 | 0.6° | 0.5° |
| C12 | C11 | C16 | H16 | 179.4° | 179.9° |
| C16 | C11 | C12 | C13 | 0.6° | 0.3° |
| C16 | C11 | C12 | H12 | 179.4° | 179.7° |
| C11 | C16 | C15 | C14 | 1.6° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.6° |
| C11 | C16 | C15 | H15 | 178.4° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| H12 | C12 | C13 | C14 | 179.1° | 180.0° |
| H12 | C12 | C13 | H13 | 0.9° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.4° | 0.2° |
| C13 | C14 | C15 | H15 | 178.6° | 180.0° |
| H13 | C13 | C14 | C15 | 179.8° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | H16 | 178.4° | 180.0° |
| H14 | C14 | C15 | C16 | 178.6° | 179.9° |
| H14 | C14 | C15 | H15 | 1.3° | 0.1° |
| H15 | C15 | C16 | H16 | 1.6° | 0.2° |
