3CS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.42Å | 1.45Å | Aromatic |
| C1 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.37Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.51Å | 1.45Å | |
| C9 | N26 | doub | 1.31Å | 1.36Å | Aromatic |
| C10 | O27 | sing | 1.43Å | 1.33Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | O27 | sing | 1.36Å | 1.25Å | |
| C12 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | N17 | sing | 1.38Å | 1.35Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C28 | sing | 1.48Å | 1.40Å | Aromatic |
| C19 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.47Å | |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C24 | doub | 1.38Å | 1.43Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | I25 | sing | 2.10Å | 2.05Å | |
| N26 | C6 | sing | 1.34Å | 1.36Å | Aromatic |
| C30 | C33 | sing | 1.53Å | 1.55Å | |
| C30 | C29 | sing | 1.51Å | 1.45Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C31 | C33 | sing | 1.53Å | 1.53Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H343 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.36Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N17 | C36 | sing | 1.35Å | 1.35Å | Aromatic |
| N17 | C18 | sing | 1.46Å | 1.44Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.42Å | 1.40Å | |
| C28 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | O35 | doub | 1.21Å | 1.22Å | |
| C36 | C37 | sing | 1.51Å | 1.48Å | |
| C37 | C40 | sing | 1.53Å | 1.57Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C38 | C40 | sing | 1.53Å | 1.54Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C38 | H383 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | sing | 1.53Å | 1.54Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C39 | H393 | sing | 1.09Å | 1.10Å | |
| C40 | C41 | sing | 1.51Å | 1.47Å | |
| C41 | O42 | doub | 1.21Å | 1.22Å | |
| C41 | O43 | sing | 1.34Å | 1.23Å | |
| O43 | HO43 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C7 | 120.6° | 119.0° |
| C6 | C1 | C2 | 121.7° | 119.6° |
| C1 | C6 | N26 | 118.9° | 119.9° |
| C1 | C6 | C5 | 121.1° | 119.1° |
| C7 | C1 | C2 | 117.7° | 121.4° |
| C1 | C7 | C8 | 117.6° | 118.2° |
| C1 | C7 | H7 | 121.2° | 120.9° |
| C1 | C2 | C3 | 116.9° | 119.6° |
| C1 | C2 | H2 | 121.6° | 120.2° |
| C3 | C2 | H2 | 121.5° | 120.2° |
| C2 | C3 | C4 | 121.5° | 120.9° |
| C2 | C3 | H3 | 119.3° | 119.5° |
| C4 | C3 | H3 | 119.3° | 119.6° |
| C3 | C4 | C5 | 122.2° | 121.1° |
| C3 | C4 | H4 | 118.9° | 119.5° |
| C8 | C7 | H7 | 121.2° | 120.9° |
| C7 | C8 | C9 | 120.5° | 119.9° |
| C7 | C8 | H8 | 119.8° | 120.1° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | C10 | 118.6° | 119.1° |
| C8 | C9 | N26 | 121.6° | 121.7° |
| C10 | C9 | N26 | 119.8° | 119.1° |
| C9 | C10 | O27 | 115.4° | 109.5° |
| C9 | C10 | H101 | 107.5° | 109.4° |
| C9 | C10 | H102 | 106.2° | 109.4° |
| C9 | N26 | C6 | 120.7° | 121.3° |
| O27 | C10 | H101 | 107.6° | 109.5° |
| O27 | C10 | H102 | 106.2° | 109.5° |
| C10 | O27 | C11 | 121.6° | 117.0° |
| H101 | C10 | H102 | 114.2° | 109.5° |
| C12 | C11 | C13 | 123.6° | 120.1° |
| C12 | C11 | O27 | 111.2° | 119.9° |
| C11 | C12 | C16 | 116.5° | 119.6° |
| C11 | C12 | H12 | 121.8° | 120.2° |
| C13 | C11 | O27 | 125.1° | 119.9° |
| C11 | C13 | C14 | 120.4° | 120.6° |
| C11 | C13 | H13 | 119.8° | 119.7° |
| C16 | C12 | H12 | 121.7° | 120.2° |
| C12 | C16 | C15 | 120.1° | 120.2° |
| C12 | C16 | C28 | 129.7° | 134.0° |
| C14 | C13 | H13 | 119.8° | 119.7° |
| C13 | C14 | C15 | 115.8° | 120.0° |
| C13 | C14 | H14 | 122.1° | 120.0° |
| C15 | C14 | H14 | 122.1° | 120.0° |
| C14 | C15 | N17 | 130.4° | 133.0° |
| C14 | C15 | C16 | 123.6° | 119.4° |
| N17 | C15 | C16 | 106.0° | 107.6° |
| C15 | N17 | C36 | 108.9° | 110.7° |
| C15 | N17 | C18 | 128.5° | 124.6° |
| C15 | C16 | C28 | 110.3° | 105.8° |
| C16 | C28 | C29 | 129.5° | 126.9° |
| C16 | C28 | C36 | 102.7° | 106.2° |
| C23 | C19 | C20 | 120.0° | 120.0° |
| C23 | C19 | C18 | 120.0° | 119.9° |
| C19 | C23 | C22 | 119.9° | 120.0° |
| C19 | C23 | H23 | 120.1° | 120.0° |
| C20 | C19 | C18 | 120.0° | 120.1° |
| C19 | C20 | C21 | 121.1° | 120.0° |
| C19 | C20 | H20 | 119.4° | 120.0° |
| C19 | C18 | N17 | 114.7° | 109.5° |
| C19 | C18 | H181 | 107.8° | 109.4° |
| C19 | C18 | H182 | 106.6° | 109.5° |
| C21 | C20 | H20 | 119.4° | 120.0° |
| C20 | C21 | C24 | 117.7° | 120.0° |
| C20 | C21 | H21 | 121.2° | 120.0° |
| C24 | C21 | H21 | 121.1° | 120.0° |
| C21 | C24 | C22 | 123.0° | 120.0° |
| C21 | C24 | I25 | 117.6° | 120.0° |
| C24 | C22 | C23 | 118.3° | 120.0° |
| C24 | C22 | H22 | 120.9° | 120.0° |
| C22 | C24 | I25 | 119.4° | 120.0° |
| C23 | C22 | H22 | 120.8° | 119.9° |
| C22 | C23 | H23 | 120.0° | 120.1° |
| N26 | C6 | C5 | 119.9° | 121.1° |
| C33 | C30 | C29 | 121.1° | 109.5° |
| C33 | C30 | H301 | 105.8° | 109.5° |
| C33 | C30 | H302 | 103.1° | 109.4° |
| C30 | C33 | C31 | 106.2° | 109.5° |
| C30 | C33 | C32 | 112.6° | 109.5° |
| C30 | C33 | C34 | 116.1° | 109.5° |
| C29 | C30 | H301 | 105.8° | 109.5° |
| C29 | C30 | H302 | 103.0° | 109.5° |
| C30 | C29 | C28 | 125.1° | 120.0° |
| C30 | C29 | O35 | 111.1° | 120.0° |
| H301 | C30 | H302 | 119.1° | 109.5° |
| C33 | C31 | H311 | 109.5° | 109.5° |
| C33 | C31 | H312 | 109.4° | 109.5° |
| C33 | C31 | H313 | 109.5° | 109.5° |
| C31 | C33 | C32 | 106.3° | 109.5° |
| C31 | C33 | C34 | 106.0° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.4° |
| H311 | C31 | H313 | 109.5° | 109.5° |
| H312 | C31 | H313 | 109.5° | 109.5° |
| C33 | C32 | H321 | 109.5° | 109.5° |
| C33 | C32 | H322 | 109.5° | 109.5° |
| C33 | C32 | H323 | 109.4° | 109.5° |
| C32 | C33 | C34 | 108.8° | 109.5° |
| H321 | C32 | H322 | 109.4° | 109.4° |
| H321 | C32 | H323 | 109.5° | 109.5° |
| H322 | C32 | H323 | 109.5° | 109.5° |
| C33 | C34 | H341 | 109.5° | 109.5° |
| C33 | C34 | H342 | 109.5° | 109.5° |
| C33 | C34 | H343 | 109.5° | 109.5° |
| H341 | C34 | H342 | 109.5° | 109.5° |
| H341 | C34 | H343 | 109.5° | 109.4° |
| H342 | C34 | H343 | 109.5° | 109.5° |
| C5 | C4 | H4 | 118.9° | 119.5° |
| C4 | C5 | C6 | 116.6° | 119.7° |
| C4 | C5 | H5 | 121.7° | 120.1° |
| C6 | C5 | H5 | 121.7° | 120.1° |
| C36 | N17 | C18 | 122.4° | 124.7° |
| N17 | C36 | C28 | 112.1° | 109.6° |
| N17 | C36 | C37 | 124.8° | 125.2° |
| N17 | C18 | H181 | 107.8° | 109.5° |
| N17 | C18 | H182 | 106.6° | 109.5° |
| H181 | C18 | H182 | 113.6° | 109.4° |
| C29 | C28 | C36 | 127.8° | 126.9° |
| C28 | C29 | O35 | 123.7° | 120.0° |
| C28 | C36 | C37 | 123.0° | 125.2° |
| C36 | C37 | C40 | 117.5° | 109.5° |
| C36 | C37 | H371 | 106.9° | 109.5° |
| C36 | C37 | H372 | 105.0° | 109.4° |
| C40 | C37 | H371 | 106.9° | 109.5° |
| C40 | C37 | H372 | 105.0° | 109.5° |
| C37 | C40 | C38 | 110.6° | 109.5° |
| C37 | C40 | C39 | 111.1° | 109.5° |
| C37 | C40 | C41 | 113.1° | 109.5° |
| H371 | C37 | H372 | 116.0° | 109.5° |
| C40 | C38 | H381 | 109.5° | 109.5° |
| C40 | C38 | H382 | 109.5° | 109.5° |
| C40 | C38 | H383 | 109.5° | 109.5° |
| C38 | C40 | C39 | 103.9° | 109.4° |
| C38 | C40 | C41 | 106.4° | 109.5° |
| H381 | C38 | H382 | 109.4° | 109.5° |
| H381 | C38 | H383 | 109.5° | 109.5° |
| H382 | C38 | H383 | 109.5° | 109.4° |
| C40 | C39 | H391 | 109.5° | 109.5° |
| C40 | C39 | H392 | 109.5° | 109.5° |
| C40 | C39 | H393 | 109.5° | 109.5° |
| C39 | C40 | C41 | 111.1° | 109.5° |
| H391 | C39 | H392 | 109.4° | 109.4° |
| H391 | C39 | H393 | 109.4° | 109.4° |
| H392 | C39 | H393 | 109.5° | 109.5° |
| C40 | C41 | O42 | 124.8° | 120.0° |
| C40 | C41 | O43 | 124.5° | 120.0° |
| O42 | C41 | O43 | 110.7° | 120.0° |
| C41 | O43 | HO43 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C7 | C2 | 179.9° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C6 | C1 | C7 | C8 | 2.9° | 0.0° |
| C6 | C1 | C7 | H7 | 177.1° | 180.0° |
| C1 | C6 | N26 | C9 | 0.6° | 0.0° |
| C1 | C6 | N26 | C5 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C1 | C2 | C3 | 179.9° | 179.7° |
| C7 | C1 | C2 | H2 | 0.1° | 0.3° |
| C1 | C7 | C8 | H7 | 180.0° | 180.0° |
| C1 | C7 | C8 | C9 | 5.3° | 0.0° |
| C1 | C7 | C8 | H8 | 174.7° | 179.9° |
| C7 | C1 | C6 | N26 | 0.0° | 0.0° |
| C7 | C1 | C6 | C5 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C7 | C8 | 177.2° | 179.7° |
| C2 | C1 | C7 | H7 | 2.8° | 0.3° |
| C2 | C1 | C6 | N26 | 179.9° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 179.9° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 175.7° | 180.0° |
| C7 | C8 | C9 | N26 | 5.0° | 0.0° |
| H7 | C7 | C8 | C9 | 174.7° | 180.0° |
| H7 | C7 | C8 | H8 | 5.3° | 0.0° |
| C8 | C9 | C10 | N26 | 179.3° | 180.0° |
| C8 | C9 | C10 | O27 | 45.6° | 0.0° |
| C8 | C9 | C10 | H101 | 74.4° | 120.0° |
| C8 | C9 | C10 | H102 | 163.0° | 120.0° |
| C8 | C9 | N26 | C6 | 1.9° | 0.0° |
| H8 | C8 | C9 | C10 | 4.3° | 0.0° |
| H8 | C8 | C9 | N26 | 175.0° | 180.0° |
| C9 | C10 | O27 | H101 | 120.0° | 120.0° |
| C9 | C10 | O27 | H102 | 117.3° | 120.0° |
| C9 | C10 | H101 | H102 | 117.6° | 119.9° |
| C9 | C10 | O27 | C11 | 68.1° | 180.0° |
| C10 | C9 | N26 | C6 | 178.8° | 180.0° |
| N26 | C9 | C10 | O27 | 133.7° | 180.0° |
| N26 | C9 | C10 | H101 | 106.3° | 60.0° |
| N26 | C9 | C10 | H102 | 16.4° | 60.0° |
| C9 | N26 | C6 | C5 | 179.5° | 179.7° |
| O27 | C10 | H101 | H102 | 117.6° | 120.0° |
| C10 | O27 | C11 | C12 | 106.0° | 180.0° |
| C10 | O27 | C11 | C13 | 72.2° | 0.3° |
| H101 | C10 | O27 | C11 | 171.9° | 60.0° |
| H102 | C10 | O27 | C11 | 49.2° | 60.0° |
| C12 | C11 | C13 | O27 | 178.0° | 179.7° |
| C11 | C12 | C16 | H12 | 180.0° | 179.9° |
| C12 | C11 | C13 | C14 | 0.7° | 0.0° |
| C12 | C11 | C13 | H13 | 179.3° | 180.0° |
| C11 | C12 | C16 | C15 | 0.3° | 0.0° |
| C11 | C12 | C16 | C28 | 179.8° | 180.0° |
| C13 | C11 | C12 | C16 | 0.9° | 0.0° |
| C13 | C11 | C12 | H12 | 179.1° | 179.9° |
| C11 | C13 | C14 | H13 | 180.0° | 179.9° |
| C11 | C13 | C14 | C15 | 0.1° | 0.0° |
| C11 | C13 | C14 | H14 | 179.9° | 180.0° |
| O27 | C11 | C12 | C16 | 179.1° | 179.7° |
| O27 | C11 | C12 | H12 | 0.9° | 0.4° |
| O27 | C11 | C13 | C14 | 178.7° | 179.7° |
| O27 | C11 | C13 | H13 | 1.3° | 0.3° |
| C12 | C16 | C15 | C14 | 0.5° | 0.0° |
| C12 | C16 | C15 | N17 | 179.6° | 180.0° |
| C12 | C16 | C15 | C28 | 179.9° | 180.0° |
| C12 | C16 | C28 | C29 | 0.9° | 0.1° |
| C12 | C16 | C28 | C36 | 179.9° | 179.9° |
| H12 | C12 | C16 | C15 | 179.7° | 180.0° |
| H12 | C12 | C16 | C28 | 0.2° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | N17 | 179.4° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C14 | C15 | N17 | C16 | 179.9° | 180.0° |
| C14 | C15 | C16 | C28 | 179.5° | 180.0° |
| C14 | C15 | N17 | C36 | 179.1° | 180.0° |
| C14 | C15 | N17 | C18 | 3.1° | 0.1° |
| H14 | C14 | C15 | N17 | 0.6° | 0.0° |
| H14 | C14 | C15 | C16 | 179.3° | 180.0° |
| N17 | C15 | C16 | C28 | 0.5° | 0.0° |
| C15 | N17 | C18 | C19 | 122.2° | 83.7° |
| C15 | N17 | C36 | C18 | 176.4° | 180.0° |
| C15 | N17 | C18 | H181 | 117.8° | 36.3° |
| C15 | N17 | C18 | H182 | 4.5° | 156.3° |
| C15 | N17 | C36 | C28 | 0.8° | 0.0° |
| C15 | N17 | C36 | C37 | 178.9° | 180.0° |
| C16 | C15 | N17 | C36 | 0.8° | 0.0° |
| C16 | C15 | N17 | C18 | 176.8° | 179.9° |
| C15 | C16 | C28 | C29 | 179.0° | 179.9° |
| C15 | C16 | C28 | C36 | 0.0° | 0.1° |
| C16 | C28 | C29 | C30 | 51.5° | 0.1° |
| C16 | C28 | C36 | N17 | 0.5° | 0.1° |
| C16 | C28 | C29 | C36 | 178.8° | 179.8° |
| C16 | C28 | C29 | O35 | 131.9° | 180.0° |
| C16 | C28 | C36 | C37 | 178.6° | 180.0° |
| C23 | C19 | C20 | C18 | 177.6° | 179.8° |
| C23 | C19 | C20 | C21 | 0.6° | 0.0° |
| C23 | C19 | C20 | H20 | 179.4° | 179.9° |
| C19 | C23 | C22 | C24 | 0.2° | 0.0° |
| C19 | C23 | C22 | H23 | 180.0° | 179.9° |
| C19 | C23 | C22 | H22 | 179.8° | 180.0° |
| C23 | C19 | C18 | N17 | 120.2° | 86.1° |
| C23 | C19 | C18 | H181 | 0.2° | 153.9° |
| C23 | C19 | C18 | H182 | 122.2° | 33.9° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C24 | 0.2° | 0.0° |
| C19 | C20 | C21 | H21 | 179.8° | 179.9° |
| C20 | C19 | C23 | C22 | 0.6° | 0.0° |
| C20 | C19 | C18 | N17 | 57.5° | 94.1° |
| C20 | C19 | C18 | H181 | 177.5° | 25.9° |
| C20 | C19 | C18 | H182 | 60.2° | 145.9° |
| C20 | C19 | C23 | H23 | 179.4° | 180.0° |
| C18 | C19 | C20 | C21 | 178.3° | 179.7° |
| C18 | C19 | C20 | H20 | 1.7° | 0.3° |
| C18 | C19 | C23 | C22 | 178.2° | 179.7° |
| C19 | C18 | N17 | C36 | 53.4° | 96.3° |
| C19 | C18 | N17 | H181 | 120.0° | 120.0° |
| C19 | C18 | N17 | H182 | 117.7° | 120.1° |
| C19 | C18 | H181 | H182 | 117.9° | 120.0° |
| C18 | C19 | C23 | H23 | 1.7° | 0.2° |
| C20 | C21 | C24 | H21 | 180.0° | 179.9° |
| C20 | C21 | C24 | C22 | 0.2° | 0.0° |
| C20 | C21 | C24 | I25 | 179.9° | 180.0° |
| H20 | C20 | C21 | C24 | 179.8° | 180.0° |
| H20 | C20 | C21 | H21 | 0.2° | 0.1° |
| C21 | C24 | C22 | I25 | 179.7° | 180.0° |
| C21 | C24 | C22 | C23 | 0.3° | 0.0° |
| C21 | C24 | C22 | H22 | 179.8° | 180.0° |
| H21 | C21 | C24 | C22 | 179.8° | 180.0° |
| H21 | C21 | C24 | I25 | 0.1° | 0.0° |
| C24 | C22 | C23 | H22 | 180.0° | 180.0° |
| C24 | C22 | C23 | H23 | 179.8° | 179.9° |
| C23 | C22 | C24 | I25 | 179.9° | 180.0° |
| H22 | C22 | C24 | I25 | 0.1° | 0.0° |
| H22 | C22 | C23 | H23 | 0.2° | 0.0° |
| N26 | C6 | C5 | C4 | 179.9° | 179.7° |
| N26 | C6 | C5 | H5 | 0.1° | 0.2° |
| C33 | C30 | C29 | H301 | 120.0° | 120.0° |
| C33 | C30 | C29 | H302 | 114.2° | 120.0° |
| C33 | C30 | H301 | H302 | 115.2° | 120.0° |
| C30 | C33 | C31 | C32 | 120.2° | 120.0° |
| C30 | C33 | C31 | C34 | 124.1° | 120.0° |
| C30 | C33 | C31 | H311 | 57.6° | 60.0° |
| C30 | C33 | C31 | H312 | 177.6° | 180.0° |
| C30 | C33 | C31 | H313 | 62.4° | 60.0° |
| C30 | C33 | C32 | C34 | 130.3° | 120.0° |
| C30 | C33 | C32 | H321 | 100.9° | 60.0° |
| C30 | C33 | C32 | H322 | 139.1° | 180.0° |
| C30 | C33 | C32 | H323 | 19.1° | 60.0° |
| C30 | C33 | C34 | H341 | 66.4° | 60.0° |
| C30 | C33 | C34 | H342 | 53.6° | 180.0° |
| C30 | C33 | C34 | H343 | 173.6° | 60.0° |
| C33 | C30 | C29 | C28 | 86.5° | 180.0° |
| C33 | C30 | C29 | O35 | 90.4° | 0.0° |
| C29 | C30 | H301 | H302 | 115.2° | 120.0° |
| C29 | C30 | C33 | C31 | 153.1° | 60.0° |
| C29 | C30 | C33 | C32 | 90.9° | 180.0° |
| C29 | C30 | C33 | C34 | 35.6° | 60.0° |
| C30 | C29 | C28 | O35 | 176.6° | 180.0° |
| C30 | C29 | C28 | C36 | 127.3° | 179.9° |
| H301 | C30 | C33 | C31 | 33.1° | 180.0° |
| H301 | C30 | C33 | C32 | 149.1° | 60.0° |
| H301 | C30 | C33 | C34 | 84.4° | 60.0° |
| H301 | C30 | C29 | C28 | 33.5° | 60.0° |
| H301 | C30 | C29 | O35 | 149.5° | 120.0° |
| H302 | C30 | C33 | C31 | 92.7° | 60.0° |
| H302 | C30 | C33 | C32 | 23.3° | 60.0° |
| H302 | C30 | C33 | C34 | 149.8° | 180.0° |
| H302 | C30 | C29 | C28 | 159.3° | 60.0° |
| H302 | C30 | C29 | O35 | 23.8° | 120.0° |
| C33 | C31 | H311 | H312 | 120.0° | 120.0° |
| C33 | C31 | H311 | H313 | 120.0° | 120.0° |
| C33 | C31 | H312 | H313 | 120.0° | 120.1° |
| C31 | C33 | C32 | C34 | 113.8° | 120.0° |
| C31 | C33 | C32 | H321 | 15.0° | 180.0° |
| C31 | C33 | C32 | H322 | 105.0° | 60.0° |
| C31 | C33 | C32 | H323 | 135.0° | 60.0° |
| C31 | C33 | C34 | H341 | 51.2° | 60.0° |
| C31 | C33 | C34 | H342 | 171.2° | 60.0° |
| C31 | C33 | C34 | H343 | 68.8° | 180.0° |
| H311 | C31 | H312 | H313 | 120.0° | 120.0° |
| H311 | C31 | C33 | C32 | 177.8° | 60.0° |
| H311 | C31 | C33 | C34 | 66.5° | 180.0° |
| H312 | C31 | C33 | C32 | 62.3° | 60.0° |
| H312 | C31 | C33 | C34 | 53.5° | 60.0° |
| H313 | C31 | C33 | C32 | 57.8° | 180.0° |
| H313 | C31 | C33 | C34 | 173.5° | 60.0° |
| C33 | C32 | H321 | H322 | 120.0° | 120.0° |
| C33 | C32 | H321 | H323 | 120.0° | 120.0° |
| C33 | C32 | H322 | H323 | 120.0° | 120.0° |
| C32 | C33 | C34 | H341 | 165.2° | 180.0° |
| C32 | C33 | C34 | H342 | 74.8° | 60.0° |
| C32 | C33 | C34 | H343 | 45.2° | 60.0° |
| H321 | C32 | H322 | H323 | 120.0° | 120.0° |
| H321 | C32 | C33 | C34 | 128.8° | 60.0° |
| H322 | C32 | C33 | C34 | 8.8° | 60.0° |
| H323 | C32 | C33 | C34 | 111.2° | 180.0° |
| C33 | C34 | H341 | H342 | 120.0° | 120.0° |
| C33 | C34 | H341 | H343 | 120.0° | 120.0° |
| C33 | C34 | H342 | H343 | 120.0° | 120.0° |
| H341 | C34 | H342 | H343 | 120.0° | 119.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| C36 | N17 | C18 | H181 | 66.6° | 143.7° |
| C36 | N17 | C18 | H182 | 171.1° | 23.8° |
| N17 | C36 | C28 | C29 | 179.5° | 179.9° |
| N17 | C36 | C28 | C37 | 178.1° | 180.0° |
| N17 | C36 | C37 | C40 | 85.0° | 88.6° |
| N17 | C36 | C37 | H371 | 155.1° | 31.4° |
| N17 | C36 | C37 | H372 | 31.3° | 151.4° |
| N17 | C18 | H181 | H182 | 117.9° | 120.0° |
| C18 | N17 | C36 | C28 | 177.2° | 179.9° |
| C18 | N17 | C36 | C37 | 4.8° | 0.1° |
| C29 | C28 | C36 | C37 | 2.4° | 0.1° |
| C36 | C28 | C29 | O35 | 49.3° | 0.1° |
| C28 | C36 | C37 | C40 | 92.9° | 91.4° |
| C28 | C36 | C37 | H371 | 27.1° | 148.6° |
| C28 | C36 | C37 | H372 | 150.9° | 28.6° |
| C36 | C37 | C40 | H371 | 120.0° | 120.0° |
| C36 | C37 | C40 | H372 | 116.2° | 120.0° |
| C36 | C37 | H371 | H372 | 116.7° | 120.0° |
| C36 | C37 | C40 | C38 | 48.8° | 64.7° |
| C36 | C37 | C40 | C39 | 163.7° | 55.2° |
| C36 | C37 | C40 | C41 | 70.5° | 175.2° |
| C40 | C37 | H371 | H372 | 116.7° | 120.0° |
| C37 | C40 | C38 | C39 | 119.3° | 120.0° |
| C37 | C40 | C38 | C41 | 123.2° | 120.0° |
| C37 | C40 | C38 | H381 | 129.2° | 57.3° |
| C37 | C40 | C38 | H382 | 110.8° | 177.4° |
| C37 | C40 | C38 | H383 | 9.2° | 62.7° |
| C37 | C40 | C39 | C41 | 126.9° | 120.0° |
| C37 | C40 | C39 | H391 | 34.8° | 65.3° |
| C37 | C40 | C39 | H392 | 154.8° | 174.7° |
| C37 | C40 | C39 | H393 | 85.2° | 54.7° |
| C37 | C40 | C41 | O42 | 75.2° | 0.0° |
| C37 | C40 | C41 | O43 | 105.3° | 180.0° |
| H371 | C37 | C40 | C38 | 71.2° | 175.2° |
| H371 | C37 | C40 | C39 | 43.7° | 64.8° |
| H371 | C37 | C40 | C41 | 169.5° | 55.2° |
| H372 | C37 | C40 | C38 | 165.1° | 55.2° |
| H372 | C37 | C40 | C39 | 80.0° | 175.2° |
| H372 | C37 | C40 | C41 | 45.8° | 64.8° |
| C40 | C38 | H381 | H382 | 120.0° | 120.0° |
| C40 | C38 | H381 | H383 | 120.0° | 120.0° |
| C40 | C38 | H382 | H383 | 120.0° | 119.9° |
| C38 | C40 | C39 | C41 | 114.1° | 120.0° |
| C38 | C40 | C39 | H391 | 153.8° | 174.7° |
| C38 | C40 | C39 | H392 | 86.2° | 54.8° |
| C38 | C40 | C39 | H393 | 33.8° | 65.3° |
| C38 | C40 | C41 | O42 | 163.1° | 120.0° |
| C38 | C40 | C41 | O43 | 16.4° | 60.0° |
| H381 | C38 | H382 | H383 | 120.0° | 120.1° |
| H381 | C38 | C40 | C39 | 9.9° | 62.6° |
| H381 | C38 | C40 | C41 | 107.6° | 177.3° |
| H382 | C38 | C40 | C39 | 129.9° | 57.4° |
| H382 | C38 | C40 | C41 | 12.4° | 62.6° |
| H383 | C38 | C40 | C39 | 110.1° | 177.3° |
| H383 | C38 | C40 | C41 | 132.4° | 57.3° |
| C40 | C39 | H391 | H392 | 120.0° | 120.0° |
| C40 | C39 | H391 | H393 | 120.0° | 120.0° |
| C40 | C39 | H392 | H393 | 120.0° | 120.1° |
| C39 | C40 | C41 | O42 | 50.6° | 120.0° |
| C39 | C40 | C41 | O43 | 129.0° | 60.1° |
| H391 | C39 | H392 | H393 | 120.0° | 119.9° |
| H391 | C39 | C40 | C41 | 92.0° | 54.7° |
| H392 | C39 | C40 | C41 | 27.9° | 65.3° |
| H393 | C39 | C40 | C41 | 148.0° | 174.7° |
| C40 | C41 | O42 | O43 | 179.6° | 179.9° |
| C40 | C41 | O43 | HO43 | 179.6° | 180.0° |
| O42 | C41 | O43 | HO43 | 0.0° | 0.1° |
