3LI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.44Å | |
| N02 | C03 | sing | 1.35Å | 1.36Å | |
| C03 | O04 | doub | 1.22Å | 1.22Å | |
| C03 | C05 | sing | 1.47Å | 1.46Å | |
| C05 | C06 | doub | 1.40Å | 1.37Å | Aromatic |
| C05 | C11 | sing | 1.40Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.37Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.49Å | |
| C09 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | N12 | sing | 1.39Å | 1.40Å | |
| N12 | C13 | sing | 1.38Å | 1.40Å | |
| C13 | N14 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | N18 | sing | 1.33Å | 1.33Å | Aromatic |
| N14 | C15 | sing | 1.33Å | 1.34Å | Aromatic |
| C15 | N16 | doub | 1.33Å | 1.33Å | Aromatic |
| C15 | N32 | sing | 1.38Å | 1.41Å | |
| N16 | C17 | sing | 1.33Å | 1.34Å | Aromatic |
| C17 | N18 | doub | 1.33Å | 1.33Å | Aromatic |
| C17 | N19 | sing | 1.38Å | 1.40Å | |
| N19 | C20 | sing | 1.47Å | 1.44Å | |
| N19 | C24 | sing | 1.47Å | 1.45Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C21 | N22 | sing | 1.47Å | 1.45Å | |
| N22 | C23 | sing | 1.47Å | 1.45Å | |
| N22 | C25 | sing | 1.40Å | 1.40Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C30 | sing | 1.39Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.37Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.37Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.37Å | Aromatic |
| C30 | CL31 | sing | 1.74Å | 1.72Å | |
| N32 | C33 | sing | 1.48Å | 1.45Å | |
| N32 | C36 | sing | 1.46Å | 1.46Å | |
| C33 | S34 | sing | 1.84Å | 1.81Å | |
| S34 | C35 | sing | 1.84Å | 1.81Å | |
| C35 | C36 | sing | 1.55Å | 1.52Å | |
| C36 | C37 | sing | 1.51Å | 1.50Å | |
| C37 | O38 | doub | 1.21Å | 1.22Å | |
| C37 | N39 | sing | 1.35Å | 1.37Å | |
| N39 | C40 | sing | 1.46Å | 1.44Å | |
| C40 | C41 | sing | 1.51Å | 1.50Å | |
| C41 | O42 | doub | 1.21Å | 1.22Å | |
| C41 | N43 | sing | 1.35Å | 1.37Å | |
| N43 | O44 | sing | 1.42Å | 1.42Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| N39 | HN39 | sing | 0.97Å | 1.00Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| N43 | HN43 | sing | 0.97Å | 1.00Å | |
| O44 | HO44 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 119.7° | 120.0° |
| N02 | C01 | H01 | 109.5° | 109.4° |
| N02 | C01 | H01A | 109.5° | 109.5° |
| N02 | C01 | H01B | 109.5° | 109.4° |
| C01 | N02 | HN02 | 120.2° | 120.0° |
| N02 | C03 | O04 | 126.5° | 120.0° |
| N02 | C03 | C05 | 113.6° | 119.9° |
| C03 | N02 | HN02 | 120.2° | 120.0° |
| O04 | C03 | C05 | 119.9° | 120.1° |
| C03 | C05 | C06 | 118.2° | 120.2° |
| C03 | C05 | C11 | 119.2° | 120.2° |
| C06 | C05 | C11 | 122.6° | 119.6° |
| C05 | C06 | C07 | 118.4° | 119.9° |
| C05 | C06 | H06 | 120.8° | 120.0° |
| C05 | C11 | C09 | 118.3° | 119.6° |
| C05 | C11 | N12 | 120.7° | 120.2° |
| C06 | C07 | C08 | 120.0° | 120.4° |
| C07 | C06 | H06 | 120.8° | 120.0° |
| C06 | C07 | H07 | 120.0° | 119.8° |
| C07 | C08 | C09 | 120.8° | 120.4° |
| C08 | C07 | H07 | 120.0° | 119.8° |
| C07 | C08 | H08 | 119.6° | 119.8° |
| C08 | C09 | C10 | 119.6° | 120.0° |
| C08 | C09 | C11 | 120.0° | 120.1° |
| C09 | C08 | H08 | 119.6° | 119.8° |
| C10 | C09 | C11 | 120.4° | 119.9° |
| C09 | C10 | H10 | 109.5° | 109.4° |
| C09 | C10 | H10A | 109.5° | 109.5° |
| C09 | C10 | H10B | 109.5° | 109.5° |
| C09 | C11 | N12 | 121.0° | 120.2° |
| C11 | N12 | C13 | 122.2° | 120.0° |
| C11 | N12 | HN12 | 118.9° | 120.0° |
| N12 | C13 | N14 | 117.5° | 120.0° |
| N12 | C13 | N18 | 117.7° | 120.0° |
| C13 | N12 | HN12 | 118.9° | 120.0° |
| N14 | C13 | N18 | 124.8° | 120.0° |
| C13 | N14 | C15 | 116.2° | 120.0° |
| C13 | N18 | C17 | 115.5° | 119.9° |
| N14 | C15 | N16 | 122.4° | 120.0° |
| N14 | C15 | N32 | 118.9° | 120.0° |
| N16 | C15 | N32 | 118.7° | 120.0° |
| C15 | N16 | C17 | 117.6° | 120.0° |
| C15 | N32 | C33 | 110.3° | 111.0° |
| C15 | N32 | C36 | 110.5° | 111.0° |
| N16 | C17 | N18 | 123.4° | 120.0° |
| N16 | C17 | N19 | 119.0° | 120.1° |
| N18 | C17 | N19 | 117.6° | 119.9° |
| C17 | N19 | C20 | 114.5° | 111.0° |
| C17 | N19 | C24 | 114.7° | 111.0° |
| C20 | N19 | C24 | 116.1° | 110.9° |
| N19 | C20 | C21 | 106.8° | 109.4° |
| N19 | C20 | H20 | 110.4° | 109.5° |
| N19 | C20 | H20A | 110.4° | 109.4° |
| N19 | C24 | C23 | 106.8° | 109.4° |
| N19 | C24 | H24 | 110.4° | 109.5° |
| N19 | C24 | H24A | 110.4° | 109.5° |
| C20 | C21 | N22 | 109.1° | 109.4° |
| C21 | C20 | H20 | 110.4° | 109.5° |
| C21 | C20 | H20A | 110.4° | 109.5° |
| C20 | C21 | H21 | 109.6° | 109.5° |
| C20 | C21 | H21A | 109.6° | 109.5° |
| C21 | N22 | C23 | 114.3° | 110.9° |
| C21 | N22 | C25 | 108.8° | 111.0° |
| N22 | C21 | H21 | 109.6° | 109.5° |
| N22 | C21 | H21A | 109.6° | 109.5° |
| C23 | N22 | C25 | 110.9° | 111.0° |
| N22 | C23 | C24 | 108.3° | 109.4° |
| N22 | C23 | H23 | 109.9° | 109.4° |
| N22 | C23 | H23A | 109.8° | 109.5° |
| N22 | C25 | C26 | 120.7° | 120.1° |
| N22 | C25 | C30 | 120.8° | 120.1° |
| C24 | C23 | H23 | 109.9° | 109.5° |
| C24 | C23 | H23A | 109.9° | 109.5° |
| C23 | C24 | H24 | 110.4° | 109.5° |
| C23 | C24 | H24A | 110.4° | 109.4° |
| C26 | C25 | C30 | 118.5° | 119.8° |
| C25 | C26 | C27 | 120.6° | 120.0° |
| C25 | C26 | H26 | 119.7° | 120.0° |
| C25 | C30 | C29 | 121.5° | 119.9° |
| C25 | C30 | CL31 | 119.7° | 120.1° |
| C26 | C27 | C28 | 120.3° | 120.1° |
| C27 | C26 | H26 | 119.7° | 120.1° |
| C26 | C27 | H27 | 119.9° | 119.9° |
| C27 | C28 | C29 | 119.7° | 120.1° |
| C28 | C27 | H27 | 119.8° | 120.0° |
| C27 | C28 | H28 | 120.2° | 119.9° |
| C28 | C29 | C30 | 119.5° | 120.1° |
| C29 | C28 | H28 | 120.2° | 119.9° |
| C28 | C29 | H29 | 120.2° | 120.0° |
| C29 | C30 | CL31 | 118.8° | 120.0° |
| C30 | C29 | H29 | 120.3° | 120.0° |
| C33 | N32 | C36 | 113.7° | 115.0° |
| N32 | C33 | S34 | 109.0° | 102.6° |
| N32 | C33 | H33 | 109.6° | 110.8° |
| N32 | C33 | H33A | 109.6° | 110.8° |
| N32 | C36 | C35 | 108.8° | 113.1° |
| N32 | C36 | C37 | 110.0° | 108.7° |
| N32 | C36 | H36 | 108.8° | 108.8° |
| C33 | S34 | C35 | 92.0° | 94.0° |
| S34 | C33 | H33 | 109.6° | 110.8° |
| S34 | C33 | H33A | 109.6° | 110.8° |
| S34 | C35 | C36 | 105.2° | 101.4° |
| S34 | C35 | H35 | 110.9° | 111.0° |
| S34 | C35 | H35A | 110.9° | 111.0° |
| C35 | C36 | C37 | 107.0° | 108.7° |
| C36 | C35 | H35 | 110.9° | 111.0° |
| C36 | C35 | H35A | 110.9° | 111.1° |
| C35 | C36 | H36 | 111.7° | 108.7° |
| C36 | C37 | O38 | 121.5° | 120.0° |
| C36 | C37 | N39 | 114.7° | 120.0° |
| C37 | C36 | H36 | 110.5° | 108.6° |
| O38 | C37 | N39 | 123.8° | 120.0° |
| C37 | N39 | C40 | 116.8° | 120.0° |
| C37 | N39 | HN39 | 121.6° | 120.0° |
| N39 | C40 | C41 | 107.0° | 109.5° |
| C40 | N39 | HN39 | 121.6° | 120.0° |
| N39 | C40 | H40 | 110.3° | 109.5° |
| N39 | C40 | H40A | 110.3° | 109.4° |
| C40 | C41 | O42 | 122.7° | 120.0° |
| C40 | C41 | N43 | 113.8° | 120.0° |
| C41 | C40 | H40 | 110.3° | 109.5° |
| C41 | C40 | H40A | 110.3° | 109.5° |
| O42 | C41 | N43 | 123.5° | 120.0° |
| C41 | N43 | O44 | 109.1° | 120.0° |
| C41 | N43 | HN43 | 125.4° | 120.0° |
| O44 | N43 | HN43 | 125.5° | 120.0° |
| N43 | O44 | HO44 | 109.5° | 114.0° |
| H01 | C01 | H01A | 109.5° | 109.5° |
| H01 | C01 | H01B | 109.4° | 109.5° |
| H01A | C01 | H01B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H20 | C20 | H20A | 108.5° | 109.5° |
| H21 | C21 | H21A | 109.4° | 109.5° |
| H23 | C23 | H23A | 109.1° | 109.5° |
| H24 | C24 | H24A | 108.6° | 109.6° |
| H33 | C33 | H33A | 109.3° | 110.8° |
| H35 | C35 | H35A | 108.0° | 110.9° |
| H40 | C40 | H40A | 108.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | HN02 | 180.0° | 180.0° |
| C01 | N02 | C03 | O04 | 1.0° | 0.0° |
| C01 | N02 | C03 | C05 | 179.9° | 180.0° |
| N02 | C01 | H01 | H01A | 120.0° | 120.0° |
| N02 | C01 | H01 | H01B | 120.0° | 119.9° |
| N02 | C01 | H01A | H01B | 120.0° | 120.0° |
| N02 | C03 | O04 | C05 | 179.1° | 180.0° |
| N02 | C03 | C05 | C06 | 88.2° | 5.9° |
| N02 | C03 | C05 | C11 | 92.1° | 173.8° |
| C03 | N02 | C01 | H01 | 180.0° | 60.0° |
| C03 | N02 | C01 | H01A | 60.0° | 60.0° |
| C03 | N02 | C01 | H01B | 60.0° | 180.0° |
| O04 | C03 | C05 | C06 | 91.0° | 174.1° |
| O04 | C03 | C05 | C11 | 88.7° | 6.1° |
| O04 | C03 | N02 | HN02 | 179.0° | 180.0° |
| C03 | C05 | C06 | C11 | 179.6° | 179.8° |
| C03 | C05 | C06 | C07 | 179.9° | 180.0° |
| C03 | C05 | C11 | C09 | 179.9° | 179.7° |
| C03 | C05 | C11 | N12 | 0.8° | 0.0° |
| C05 | C03 | N02 | HN02 | 0.1° | 0.0° |
| C03 | C05 | C06 | H06 | 0.2° | 0.0° |
| C05 | C06 | C07 | H06 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.2° | 0.0° |
| C06 | C05 | C11 | C09 | 0.5° | 0.5° |
| C06 | C05 | C11 | N12 | 179.6° | 179.8° |
| C05 | C06 | C07 | H07 | 179.8° | 180.0° |
| C11 | C05 | C06 | C07 | 0.2° | 0.3° |
| C05 | C11 | C09 | C08 | 0.3° | 0.5° |
| C05 | C11 | C09 | C10 | 179.6° | 179.7° |
| C05 | C11 | C09 | N12 | 179.1° | 179.7° |
| C05 | C11 | N12 | C13 | 110.1° | 119.4° |
| C11 | C05 | C06 | H06 | 179.8° | 179.8° |
| C05 | C11 | N12 | HN12 | 70.0° | 60.5° |
| C06 | C07 | C08 | H07 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.3° | 0.0° |
| C06 | C07 | C08 | H08 | 179.7° | 180.0° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 180.0° | 180.0° |
| C07 | C08 | C09 | C11 | 0.1° | 0.2° |
| C08 | C07 | C06 | H06 | 179.8° | 180.0° |
| C08 | C09 | C10 | C11 | 179.8° | 179.8° |
| C08 | C09 | C11 | N12 | 179.4° | 179.8° |
| C09 | C08 | C07 | H07 | 179.6° | 180.0° |
| C08 | C09 | C10 | H10 | 90.0° | 99.1° |
| C08 | C09 | C10 | H10A | 150.1° | 140.9° |
| C08 | C09 | C10 | H10B | 30.1° | 20.9° |
| C10 | C09 | C11 | N12 | 0.4° | 0.0° |
| C10 | C09 | C08 | H08 | 0.1° | 0.1° |
| C09 | C10 | H10 | H10A | 120.0° | 120.0° |
| C09 | C10 | H10 | H10B | 120.0° | 120.0° |
| C09 | C10 | H10A | H10B | 120.0° | 120.0° |
| C09 | C11 | N12 | C13 | 70.8° | 60.9° |
| C11 | C09 | C08 | H08 | 179.9° | 179.7° |
| C11 | C09 | C10 | H10 | 89.9° | 80.7° |
| C11 | C09 | C10 | H10A | 30.1° | 39.3° |
| C11 | C09 | C10 | H10B | 150.1° | 159.3° |
| C09 | C11 | N12 | HN12 | 109.1° | 119.2° |
| C11 | N12 | C13 | HN12 | 180.0° | 179.9° |
| C11 | N12 | C13 | N14 | 179.6° | 174.7° |
| C11 | N12 | C13 | N18 | 0.4° | 5.5° |
| N12 | C13 | N14 | N18 | 180.0° | 179.7° |
| N12 | C13 | N14 | C15 | 179.9° | 180.0° |
| N12 | C13 | N18 | C17 | 179.9° | 179.8° |
| C13 | N14 | C15 | N16 | 0.2° | 0.0° |
| C13 | N14 | C15 | N32 | 179.4° | 180.0° |
| N14 | C13 | N18 | C17 | 0.2° | 0.5° |
| N14 | C13 | N12 | HN12 | 0.4° | 5.2° |
| N18 | C13 | N14 | C15 | 0.1° | 0.2° |
| C13 | N18 | C17 | N16 | 0.3° | 0.5° |
| C13 | N18 | C17 | N19 | 179.1° | 179.7° |
| N18 | C13 | N12 | HN12 | 179.6° | 174.5° |
| N14 | C15 | N16 | N32 | 179.2° | 180.0° |
| N14 | C15 | N16 | C17 | 0.4° | 0.0° |
| N14 | C15 | N32 | C33 | 24.3° | 120.2° |
| N14 | C15 | N32 | C36 | 150.8° | 9.0° |
| C15 | N16 | C17 | N18 | 0.5° | 0.2° |
| C15 | N16 | C17 | N19 | 179.2° | 179.9° |
| N16 | C15 | N32 | C33 | 156.5° | 59.9° |
| N16 | C15 | N32 | C36 | 29.9° | 170.9° |
| N32 | C15 | N16 | C17 | 179.6° | 180.0° |
| C15 | N32 | C33 | C36 | 124.7° | 127.0° |
| C15 | N32 | C33 | S34 | 127.0° | 151.8° |
| C15 | N32 | C36 | C35 | 149.1° | 128.1° |
| C15 | N32 | C36 | C37 | 94.0° | 111.0° |
| C15 | N32 | C33 | H33 | 7.0° | 33.6° |
| C15 | N32 | C33 | H33A | 113.0° | 89.9° |
| C15 | N32 | C36 | H36 | 27.2° | 7.1° |
| N16 | C17 | N18 | N19 | 178.7° | 179.8° |
| N16 | C17 | N19 | C20 | 160.5° | 170.8° |
| N16 | C17 | N19 | C24 | 22.8° | 65.3° |
| N18 | C17 | N19 | C20 | 20.7° | 9.0° |
| N18 | C17 | N19 | C24 | 158.4° | 114.8° |
| C17 | N19 | C20 | C24 | 137.2° | 123.9° |
| C17 | N19 | C20 | C21 | 162.8° | 176.8° |
| C17 | N19 | C24 | C23 | 162.0° | 176.8° |
| C17 | N19 | C20 | H20 | 42.7° | 56.8° |
| C17 | N19 | C20 | H20A | 77.2° | 63.3° |
| C17 | N19 | C24 | H24 | 78.0° | 63.3° |
| C17 | N19 | C24 | H24A | 42.1° | 56.9° |
| N19 | C20 | C21 | H20 | 120.0° | 120.0° |
| N19 | C20 | C21 | H20A | 120.0° | 119.9° |
| N19 | C20 | C21 | N22 | 54.5° | 58.4° |
| C20 | N19 | C24 | C23 | 60.9° | 59.3° |
| N19 | C20 | H20 | H20A | 121.1° | 120.0° |
| N19 | C20 | C21 | H21 | 65.5° | 61.6° |
| N19 | C20 | C21 | H21A | 174.6° | 178.3° |
| C20 | N19 | C24 | H24 | 59.1° | 60.7° |
| C20 | N19 | C24 | H24A | 179.1° | 179.2° |
| C24 | N19 | C20 | C21 | 60.1° | 59.3° |
| N19 | C24 | C23 | N22 | 55.7° | 58.4° |
| N19 | C24 | C23 | H24 | 120.0° | 120.0° |
| N19 | C24 | C23 | H24A | 120.0° | 119.9° |
| C24 | N19 | C20 | H20 | 179.9° | 179.3° |
| C24 | N19 | C20 | H20A | 59.9° | 60.7° |
| N19 | C24 | C23 | H23 | 64.3° | 61.5° |
| N19 | C24 | C23 | H23A | 175.7° | 178.4° |
| N19 | C24 | H24 | H24A | 121.1° | 120.1° |
| C20 | C21 | N22 | H21 | 120.0° | 120.0° |
| C20 | C21 | N22 | H21A | 120.0° | 120.0° |
| C20 | C21 | N22 | C23 | 58.8° | 59.3° |
| C20 | C21 | N22 | C25 | 176.7° | 176.8° |
| C21 | C20 | H20 | H20A | 121.1° | 120.1° |
| C20 | C21 | H21 | H21A | 120.1° | 120.0° |
| C21 | N22 | C23 | C25 | 123.5° | 123.9° |
| C21 | N22 | C23 | C24 | 59.2° | 59.3° |
| C21 | N22 | C25 | C26 | 32.5° | 60.0° |
| C21 | N22 | C25 | C30 | 146.9° | 119.7° |
| N22 | C21 | C20 | H20 | 174.5° | 178.4° |
| N22 | C21 | C20 | H20A | 65.5° | 61.6° |
| N22 | C21 | H21 | H21A | 120.2° | 120.1° |
| C21 | N22 | C23 | H23 | 60.8° | 60.6° |
| C21 | N22 | C23 | H23A | 179.2° | 179.3° |
| N22 | C23 | C24 | H23 | 120.0° | 119.9° |
| N22 | C23 | C24 | H23A | 120.0° | 120.0° |
| C23 | N22 | C25 | C26 | 94.1° | 63.8° |
| C23 | N22 | C25 | C30 | 86.5° | 116.4° |
| C23 | N22 | C21 | H21 | 61.2° | 60.7° |
| C23 | N22 | C21 | H21A | 178.8° | 179.3° |
| N22 | C23 | H23 | H23A | 120.5° | 120.0° |
| N22 | C23 | C24 | H24 | 64.3° | 61.6° |
| N22 | C23 | C24 | H24A | 175.7° | 178.3° |
| C25 | N22 | C23 | C24 | 177.4° | 176.8° |
| N22 | C25 | C26 | C30 | 179.4° | 179.7° |
| N22 | C25 | C26 | C27 | 179.7° | 179.9° |
| N22 | C25 | C30 | C29 | 179.5° | 179.7° |
| N22 | C25 | C30 | CL31 | 0.3° | 0.0° |
| C25 | N22 | C21 | H21 | 63.4° | 63.2° |
| C25 | N22 | C21 | H21A | 56.7° | 56.8° |
| C25 | N22 | C23 | H23 | 62.6° | 63.3° |
| C25 | N22 | C23 | H23A | 57.4° | 56.8° |
| N22 | C25 | C26 | H26 | 0.3° | 0.0° |
| C24 | C23 | H23 | H23A | 120.5° | 120.1° |
| C23 | C24 | H24 | H24A | 121.1° | 120.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.4° | 0.1° |
| C26 | C25 | C30 | C29 | 0.1° | 0.5° |
| C26 | C25 | C30 | CL31 | 179.7° | 179.7° |
| C25 | C26 | C27 | H27 | 179.6° | 180.0° |
| C30 | C25 | C26 | C27 | 0.4° | 0.2° |
| C25 | C30 | C29 | C28 | 0.2° | 0.6° |
| C25 | C30 | C29 | CL31 | 179.8° | 179.8° |
| C30 | C25 | C26 | H26 | 179.6° | 179.7° |
| C25 | C30 | C29 | H29 | 179.8° | 179.7° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.1° | 0.1° |
| C26 | C27 | C28 | H28 | 179.9° | 179.9° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.2° | 0.3° |
| C28 | C27 | C26 | H26 | 179.6° | 180.0° |
| C27 | C28 | C29 | H29 | 179.8° | 180.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.7° |
| C28 | C29 | C30 | CL31 | 179.9° | 179.7° |
| C29 | C28 | C27 | H27 | 179.9° | 180.0° |
| C30 | C29 | C28 | H28 | 179.8° | 179.7° |
| CL31 | C30 | C29 | H29 | 0.0° | 0.1° |
| N32 | C33 | S34 | H33 | 120.0° | 118.3° |
| N32 | C33 | S34 | H33A | 120.0° | 118.3° |
| N32 | C33 | S34 | C35 | 16.2° | 33.5° |
| C33 | N32 | C36 | C35 | 24.5° | 1.0° |
| C33 | N32 | C36 | C37 | 141.4° | 121.9° |
| N32 | C33 | H33 | H33A | 120.2° | 123.4° |
| C33 | N32 | C36 | H36 | 97.4° | 119.9° |
| C36 | N32 | C33 | S34 | 2.3° | 24.8° |
| N32 | C36 | C35 | S34 | 34.8° | 23.2° |
| N32 | C36 | C35 | C37 | 118.7° | 120.9° |
| N32 | C36 | C35 | H36 | 120.2° | 121.0° |
| N32 | C36 | C37 | H36 | 120.2° | 118.3° |
| N32 | C36 | C37 | O38 | 151.7° | 0.1° |
| N32 | C36 | C37 | N39 | 28.8° | 180.0° |
| C36 | N32 | C33 | H33 | 117.7° | 93.5° |
| C36 | N32 | C33 | H33A | 122.3° | 143.1° |
| N32 | C36 | C35 | H35 | 154.8° | 94.9° |
| N32 | C36 | C35 | H35A | 85.2° | 141.2° |
| C33 | S34 | C35 | C36 | 28.9° | 32.4° |
| S34 | C33 | H33 | H33A | 120.2° | 123.4° |
| C33 | S34 | C35 | H35 | 148.9° | 85.7° |
| C33 | S34 | C35 | H35A | 91.1° | 150.4° |
| S34 | C35 | C36 | H35 | 120.0° | 118.0° |
| S34 | C35 | C36 | H35A | 120.0° | 118.1° |
| S34 | C35 | C36 | C37 | 153.5° | 97.7° |
| C35 | S34 | C33 | H33 | 136.2° | 84.8° |
| C35 | S34 | C33 | H33A | 103.8° | 151.8° |
| S34 | C35 | H35 | H35A | 121.7° | 124.0° |
| S34 | C35 | C36 | H36 | 85.4° | 144.1° |
| C35 | C36 | C37 | H36 | 121.8° | 118.2° |
| C35 | C36 | C37 | O38 | 90.3° | 123.6° |
| C35 | C36 | C37 | N39 | 89.2° | 56.5° |
| C36 | C35 | H35 | H35A | 121.7° | 124.0° |
| C36 | C37 | O38 | N39 | 179.4° | 179.9° |
| C36 | C37 | N39 | C40 | 175.6° | 180.0° |
| C37 | C36 | C35 | H35 | 86.5° | 144.2° |
| C37 | C36 | C35 | H35A | 33.5° | 20.3° |
| C36 | C37 | N39 | HN39 | 4.4° | 0.1° |
| O38 | C37 | N39 | C40 | 3.9° | 0.1° |
| O38 | C37 | C36 | H36 | 31.5° | 118.2° |
| O38 | C37 | N39 | HN39 | 176.1° | 180.0° |
| C37 | N39 | C40 | HN39 | 180.0° | 179.9° |
| C37 | N39 | C40 | C41 | 117.7° | 180.0° |
| N39 | C37 | C36 | H36 | 149.0° | 61.7° |
| C37 | N39 | C40 | H40 | 122.3° | 59.9° |
| C37 | N39 | C40 | H40A | 2.4° | 60.1° |
| N39 | C40 | C41 | H40 | 120.0° | 120.1° |
| N39 | C40 | C41 | H40A | 120.0° | 119.9° |
| N39 | C40 | C41 | O42 | 95.2° | 0.1° |
| N39 | C40 | C41 | N43 | 84.6° | 180.0° |
| N39 | C40 | H40 | H40A | 121.0° | 119.9° |
| C40 | C41 | O42 | N43 | 179.7° | 179.9° |
| C40 | C41 | N43 | O44 | 173.3° | 180.0° |
| C41 | C40 | N39 | HN39 | 62.3° | 0.1° |
| C41 | C40 | H40 | H40A | 121.0° | 120.0° |
| C40 | C41 | N43 | HN43 | 6.7° | 0.1° |
| O42 | C41 | N43 | O44 | 6.4° | 0.1° |
| O42 | C41 | C40 | H40 | 24.8° | 120.0° |
| O42 | C41 | C40 | H40A | 144.8° | 120.0° |
| O42 | C41 | N43 | HN43 | 173.6° | 180.0° |
| C41 | N43 | O44 | HN43 | 180.0° | 180.0° |
| N43 | C41 | C40 | H40 | 155.4° | 59.9° |
| N43 | C41 | C40 | H40A | 35.4° | 60.1° |
| C41 | N43 | O44 | HO44 | 2.8° | 179.9° |
| H01 | C01 | H01A | H01B | 120.0° | 120.0° |
| H01 | C01 | N02 | HN02 | 0.0° | 120.0° |
| H01A | C01 | N02 | HN02 | 120.0° | 120.0° |
| H01B | C01 | N02 | HN02 | 120.0° | 0.0° |
| H06 | C06 | C07 | H07 | 0.2° | 0.0° |
| H07 | C07 | C08 | H08 | 0.4° | 0.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H20 | C20 | C21 | H21 | 54.5° | 58.4° |
| H20 | C20 | C21 | H21A | 65.4° | 61.6° |
| H20A | C20 | C21 | H21 | 174.5° | 178.5° |
| H20A | C20 | C21 | H21A | 54.5° | 58.4° |
| H23 | C23 | C24 | H24 | 175.7° | 178.5° |
| H23 | C23 | C24 | H24A | 55.7° | 58.4° |
| H23A | C23 | C24 | H24 | 55.7° | 58.4° |
| H23A | C23 | C24 | H24A | 64.3° | 61.7° |
| H26 | C26 | C27 | H27 | 0.4° | 0.1° |
| H27 | C27 | C28 | H28 | 0.1° | 0.0° |
| H28 | C28 | C29 | H29 | 0.2° | 0.0° |
| H35 | C35 | C36 | H36 | 34.6° | 26.1° |
| H35A | C35 | C36 | H36 | 154.6° | 97.8° |
| HN39 | N39 | C40 | H40 | 57.7° | 120.0° |
| HN39 | N39 | C40 | H40A | 177.7° | 120.1° |
| HN43 | N43 | O44 | HO44 | 177.2° | 0.0° |
