A1J21
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C09 | sing | 1.51Å | 1.59Å | |
| C07 | O08 | sing | 1.43Å | 1.44Å | |
| C09 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C53 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.60Å | |
| C12 | C52 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N15 | sing | 1.35Å | 1.52Å | |
| C13 | O14 | doub | 1.22Å | 1.19Å | |
| C16 | C17 | sing | 1.53Å | 1.33Å | |
| C16 | N15 | sing | 1.47Å | 1.38Å | |
| C17 | C18 | sing | 1.51Å | 1.36Å | |
| C18 | C19 | doub | 1.38Å | 1.59Å | Aromatic |
| C18 | C50 | sing | 1.38Å | 1.50Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.32Å | Aromatic |
| C20 | C48 | doub | 1.39Å | 1.27Å | Aromatic |
| C20 | N21 | sing | 1.40Å | 1.49Å | |
| C22 | C24 | sing | 1.48Å | 1.57Å | |
| C22 | N21 | sing | 1.35Å | 1.48Å | |
| C22 | O23 | doub | 1.22Å | 1.19Å | |
| C24 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C47 | sing | 1.40Å | 1.41Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.59Å | |
| C27 | C46 | sing | 1.38Å | 1.42Å | Aromatic |
| C28 | N29 | sing | 1.46Å | 1.51Å | |
| C30 | C32 | sing | 1.51Å | 1.59Å | |
| C30 | N29 | sing | 1.35Å | 1.52Å | |
| C30 | O31 | doub | 1.21Å | 1.19Å | |
| C32 | C33 | sing | 1.51Å | 1.28Å | |
| C32 | C42 | sing | 1.53Å | 1.42Å | |
| C33 | C34 | doub | 1.34Å | 1.25Å | |
| C34 | C35 | sing | 1.42Å | 1.48Å | |
| C35 | C41 | sing | 1.51Å | 1.52Å | |
| C35 | N36 | doub | 1.31Å | 1.62Å | |
| C37 | C39 | sing | 1.51Å | 1.43Å | |
| C37 | N36 | sing | 1.34Å | 1.51Å | |
| C37 | O38 | doub | 1.21Å | 1.43Å | |
| C39 | O40 | sing | 1.43Å | 1.27Å | |
| C41 | O40 | sing | 1.43Å | 1.34Å | |
| C43 | C44 | sing | 1.53Å | 1.54Å | |
| C43 | C45 | sing | 1.53Å | 1.54Å | |
| C43 | N29 | sing | 1.46Å | 1.47Å | |
| C44 | C45 | sing | 1.53Å | 1.54Å | |
| C46 | C47 | doub | 1.38Å | 1.42Å | Aromatic |
| C48 | C49 | sing | 1.38Å | 1.35Å | Aromatic |
| C49 | C50 | doub | 1.38Å | 1.61Å | Aromatic |
| C51 | N15 | sing | 1.46Å | 1.62Å | |
| C52 | C53 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | H1 | sing | 1.09Å | 1.10Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C32 | H14 | sing | 1.09Å | 1.10Å | |
| C33 | H15 | sing | 1.08Å | 1.08Å | |
| C34 | H16 | sing | 1.08Å | 1.08Å | |
| C39 | H17 | sing | 1.09Å | 1.10Å | |
| C39 | H18 | sing | 1.09Å | 1.10Å | |
| C41 | H19 | sing | 1.09Å | 1.10Å | |
| C41 | H20 | sing | 1.09Å | 1.10Å | |
| C42 | H21 | sing | 1.09Å | 1.10Å | |
| C42 | H22 | sing | 1.09Å | 1.10Å | |
| C42 | H23 | sing | 1.09Å | 1.10Å | |
| C43 | H24 | sing | 1.09Å | 1.10Å | |
| C44 | H25 | sing | 1.09Å | 1.10Å | |
| C44 | H26 | sing | 1.09Å | 1.10Å | |
| C45 | H27 | sing | 1.09Å | 1.10Å | |
| C45 | H28 | sing | 1.09Å | 1.10Å | |
| C46 | H29 | sing | 1.08Å | 1.08Å | |
| C47 | H30 | sing | 1.08Å | 1.08Å | |
| C48 | H31 | sing | 1.08Å | 1.08Å | |
| C49 | H32 | sing | 1.08Å | 1.08Å | |
| C50 | H33 | sing | 1.08Å | 1.08Å | |
| C51 | H34 | sing | 1.09Å | 1.10Å | |
| C51 | H35 | sing | 1.09Å | 1.10Å | |
| C51 | H36 | sing | 1.09Å | 1.10Å | |
| C52 | H37 | sing | 1.08Å | 1.08Å | |
| C53 | H38 | sing | 1.08Å | 1.08Å | |
| N21 | H39 | sing | 0.97Å | 1.00Å | |
| O08 | H40 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C07 | O08 | 122.4° | 109.5° |
| C07 | C09 | C10 | 129.2° | 119.8° |
| C07 | C09 | C53 | 114.1° | 119.9° |
| C09 | C07 | H1 | 106.2° | 109.5° |
| C09 | C07 | H2 | 106.1° | 109.5° |
| O08 | C07 | H1 | 106.1° | 109.4° |
| O08 | C07 | H2 | 106.2° | 109.5° |
| C07 | O08 | H40 | 109.5° | 114.1° |
| C10 | C09 | C53 | 116.6° | 120.3° |
| C09 | C10 | C11 | 120.9° | 120.1° |
| C09 | C10 | H3 | 119.5° | 119.9° |
| C09 | C53 | C52 | 121.8° | 120.1° |
| C09 | C53 | H38 | 119.1° | 119.9° |
| C10 | C11 | C12 | 121.6° | 119.8° |
| C11 | C10 | H3 | 119.6° | 119.9° |
| C10 | C11 | H4 | 119.2° | 120.1° |
| C11 | C12 | C13 | 128.8° | 120.1° |
| C11 | C12 | C52 | 114.4° | 119.7° |
| C12 | C11 | H4 | 119.2° | 120.1° |
| C13 | C12 | C52 | 115.1° | 120.2° |
| C12 | C13 | N15 | 138.5° | 120.0° |
| C12 | C13 | O14 | 112.6° | 120.0° |
| C12 | C52 | C53 | 123.9° | 119.9° |
| C12 | C52 | H37 | 118.1° | 120.0° |
| N15 | C13 | O14 | 107.7° | 120.0° |
| C13 | N15 | C16 | 107.2° | 120.0° |
| C13 | N15 | C51 | 137.0° | 120.0° |
| C17 | C16 | N15 | 131.1° | 109.5° |
| C16 | C17 | C18 | 125.4° | 109.5° |
| C17 | C16 | H5 | 103.8° | 109.5° |
| C17 | C16 | H6 | 103.8° | 109.4° |
| C16 | C17 | H7 | 105.4° | 109.4° |
| C16 | C17 | H8 | 105.4° | 109.5° |
| C16 | N15 | C51 | 114.9° | 120.0° |
| N15 | C16 | H5 | 103.8° | 109.5° |
| N15 | C16 | H6 | 103.8° | 109.5° |
| C17 | C18 | C19 | 125.5° | 120.0° |
| C17 | C18 | C50 | 117.9° | 120.0° |
| C18 | C17 | H7 | 105.4° | 109.5° |
| C18 | C17 | H8 | 105.3° | 109.5° |
| C19 | C18 | C50 | 116.5° | 120.0° |
| C18 | C19 | C20 | 123.4° | 120.0° |
| C18 | C19 | H9 | 118.3° | 120.0° |
| C18 | C50 | C49 | 108.4° | 120.2° |
| C18 | C50 | H33 | 125.8° | 119.9° |
| C19 | C20 | C48 | 122.7° | 119.8° |
| C19 | C20 | N21 | 116.8° | 120.1° |
| C20 | C19 | H9 | 118.3° | 120.1° |
| C48 | C20 | N21 | 120.5° | 120.1° |
| C20 | C48 | C49 | 123.2° | 119.9° |
| C20 | C48 | H31 | 118.4° | 120.0° |
| C20 | N21 | C22 | 123.8° | 120.0° |
| C20 | N21 | H39 | 118.1° | 120.0° |
| C24 | C22 | N21 | 122.9° | 120.0° |
| C24 | C22 | O23 | 119.0° | 120.0° |
| C22 | C24 | C25 | 116.1° | 120.2° |
| C22 | C24 | C47 | 126.5° | 120.1° |
| N21 | C22 | O23 | 117.8° | 120.0° |
| C22 | N21 | H39 | 118.1° | 120.0° |
| C25 | C24 | C47 | 116.9° | 119.7° |
| C24 | C25 | C26 | 123.5° | 119.8° |
| C24 | C25 | H10 | 118.3° | 120.1° |
| C24 | C47 | C46 | 119.7° | 119.8° |
| C24 | C47 | H30 | 120.1° | 120.1° |
| C25 | C26 | C27 | 119.9° | 120.1° |
| C26 | C25 | H10 | 118.2° | 120.1° |
| C25 | C26 | H11 | 120.0° | 119.9° |
| C26 | C27 | C28 | 120.6° | 119.8° |
| C26 | C27 | C46 | 117.3° | 120.4° |
| C27 | C26 | H11 | 120.1° | 120.0° |
| C28 | C27 | C46 | 122.0° | 119.8° |
| C27 | C28 | N29 | 126.3° | 109.5° |
| C27 | C28 | H12 | 105.1° | 109.5° |
| C27 | C28 | H13 | 105.1° | 109.5° |
| C27 | C46 | C47 | 122.1° | 120.1° |
| C27 | C46 | H29 | 118.9° | 120.0° |
| C28 | N29 | C30 | 126.1° | 120.0° |
| C28 | N29 | C43 | 112.5° | 120.0° |
| N29 | C28 | H12 | 105.1° | 109.5° |
| N29 | C28 | H13 | 105.2° | 109.4° |
| C32 | C30 | N29 | 129.8° | 120.0° |
| C32 | C30 | O31 | 114.1° | 120.0° |
| C30 | C32 | C33 | 114.0° | 109.5° |
| C30 | C32 | C42 | 121.8° | 109.5° |
| C30 | C32 | H14 | 90.5° | 109.4° |
| N29 | C30 | O31 | 116.0° | 120.0° |
| C30 | N29 | C43 | 121.4° | 120.0° |
| C33 | C32 | C42 | 124.2° | 109.5° |
| C32 | C33 | C34 | 127.3° | 120.0° |
| C33 | C32 | H14 | 90.7° | 109.5° |
| C32 | C33 | H15 | 116.3° | 120.0° |
| C42 | C32 | H14 | 90.6° | 109.5° |
| C32 | C42 | H21 | 109.5° | 109.4° |
| C32 | C42 | H22 | 109.5° | 109.5° |
| C32 | C42 | H23 | 109.5° | 109.5° |
| C33 | C34 | C35 | 127.2° | 120.0° |
| C34 | C33 | H15 | 116.4° | 120.0° |
| C33 | C34 | H16 | 116.4° | 120.1° |
| C34 | C35 | C41 | 112.7° | 119.6° |
| C34 | C35 | N36 | 130.5° | 119.6° |
| C35 | C34 | H16 | 116.4° | 120.0° |
| C41 | C35 | N36 | 116.9° | 120.8° |
| C35 | C41 | O40 | 114.3° | 109.2° |
| C35 | C41 | H19 | 108.3° | 109.5° |
| C35 | C41 | H20 | 108.2° | 109.5° |
| C35 | N36 | C37 | 116.2° | 121.6° |
| C39 | C37 | N36 | 113.5° | 120.5° |
| C39 | C37 | O38 | 122.4° | 119.7° |
| C37 | C39 | O40 | 124.8° | 109.0° |
| C37 | C39 | H17 | 105.5° | 109.6° |
| C37 | C39 | H18 | 105.5° | 109.6° |
| N36 | C37 | O38 | 124.0° | 119.8° |
| C39 | O40 | C41 | 126.7° | 112.9° |
| O40 | C39 | H17 | 105.5° | 109.3° |
| O40 | C39 | H18 | 105.5° | 109.6° |
| O40 | C41 | H19 | 108.2° | 109.5° |
| O40 | C41 | H20 | 108.3° | 109.5° |
| C44 | C43 | C45 | 59.9° | 60.0° |
| C44 | C43 | N29 | 113.2° | 117.5° |
| C43 | C44 | C45 | 60.1° | 60.0° |
| C44 | C43 | H24 | 117.9° | 117.5° |
| C43 | C44 | H25 | 120.0° | 117.5° |
| C43 | C44 | H26 | 120.0° | 117.5° |
| C45 | C43 | N29 | 114.5° | 117.5° |
| C43 | C45 | C44 | 60.0° | 60.0° |
| C45 | C43 | H24 | 117.9° | 117.4° |
| C43 | C45 | H27 | 120.0° | 117.5° |
| C43 | C45 | H28 | 120.0° | 117.5° |
| N29 | C43 | H24 | 119.4° | 115.6° |
| C45 | C44 | H25 | 120.0° | 117.5° |
| C45 | C44 | H26 | 120.0° | 117.5° |
| C44 | C45 | H27 | 120.0° | 117.6° |
| C44 | C45 | H28 | 120.0° | 117.5° |
| C47 | C46 | H29 | 118.9° | 119.9° |
| C46 | C47 | H30 | 120.1° | 120.1° |
| C48 | C49 | C50 | 125.7° | 120.1° |
| C49 | C48 | H31 | 118.4° | 120.1° |
| C48 | C49 | H32 | 117.1° | 120.0° |
| C50 | C49 | H32 | 117.1° | 119.9° |
| C49 | C50 | H33 | 125.8° | 119.9° |
| N15 | C51 | H34 | 109.5° | 109.5° |
| N15 | C51 | H35 | 109.5° | 109.5° |
| N15 | C51 | H36 | 109.5° | 109.5° |
| C53 | C52 | H37 | 118.0° | 120.1° |
| C52 | C53 | H38 | 119.1° | 119.9° |
| H1 | C07 | H2 | 109.5° | 109.5° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H12 | C28 | H13 | 109.5° | 109.4° |
| H17 | C39 | H18 | 109.5° | 109.7° |
| H19 | C41 | H20 | 109.5° | 109.5° |
| H21 | C42 | H22 | 109.5° | 109.5° |
| H21 | C42 | H23 | 109.4° | 109.5° |
| H22 | C42 | H23 | 109.5° | 109.5° |
| H25 | C44 | H26 | 109.5° | 115.6° |
| H27 | C45 | H28 | 109.5° | 115.5° |
| H34 | C51 | H35 | 109.5° | 109.4° |
| H34 | C51 | H36 | 109.5° | 109.5° |
| H35 | C51 | H36 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C07 | O08 | H1 | 121.8° | 120.0° |
| C09 | C07 | O08 | H2 | 121.8° | 120.0° |
| C07 | C09 | C10 | C53 | 178.8° | 179.7° |
| C07 | C09 | C10 | C11 | 179.6° | 179.9° |
| C07 | C09 | C53 | C52 | 179.8° | 179.8° |
| C09 | C07 | H1 | H2 | 114.1° | 120.0° |
| C07 | C09 | C10 | H3 | 0.4° | 0.1° |
| C07 | C09 | C53 | H38 | 0.1° | 0.0° |
| C09 | C07 | O08 | H40 | 180.0° | 180.0° |
| O08 | C07 | C09 | C10 | 50.1° | 90.0° |
| O08 | C07 | C09 | C53 | 131.0° | 90.3° |
| O08 | C07 | H1 | H2 | 114.2° | 120.0° |
| C09 | C10 | C11 | H3 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 6.5° | 0.1° |
| C10 | C09 | C53 | C52 | 1.2° | 0.6° |
| C10 | C09 | C07 | H1 | 71.6° | 150.0° |
| C10 | C09 | C07 | H2 | 171.9° | 30.0° |
| C09 | C10 | C11 | H4 | 173.5° | 180.0° |
| C10 | C09 | C53 | H38 | 178.8° | 179.7° |
| C53 | C09 | C10 | C11 | 1.6° | 0.4° |
| C09 | C53 | C52 | C12 | 5.8° | 0.5° |
| C09 | C53 | C52 | H38 | 180.0° | 179.8° |
| C53 | C09 | C07 | H1 | 107.2° | 29.7° |
| C53 | C09 | C07 | H2 | 9.3° | 149.7° |
| C53 | C09 | C10 | H3 | 178.4° | 179.8° |
| C09 | C53 | C52 | H37 | 174.2° | 179.7° |
| C10 | C11 | C12 | H4 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 174.6° | 180.0° |
| C10 | C11 | C12 | C52 | 10.2° | 0.1° |
| C11 | C12 | C13 | C52 | 164.3° | 180.0° |
| C11 | C12 | C13 | N15 | 84.2° | 38.5° |
| C11 | C12 | C13 | O14 | 110.8° | 141.4° |
| C11 | C12 | C52 | C53 | 9.9° | 0.2° |
| C12 | C11 | C10 | H3 | 173.5° | 180.0° |
| C11 | C12 | C52 | H37 | 170.1° | 180.0° |
| C12 | C13 | N15 | O14 | 165.5° | 179.9° |
| C12 | C13 | N15 | C16 | 175.6° | 176.5° |
| C12 | C13 | N15 | C51 | 15.9° | 3.5° |
| C13 | C12 | C52 | C53 | 176.6° | 179.8° |
| C13 | C12 | C11 | H4 | 5.5° | 0.0° |
| C13 | C12 | C52 | H37 | 3.5° | 0.0° |
| C52 | C12 | C13 | N15 | 111.5° | 141.5° |
| C52 | C12 | C13 | O14 | 53.5° | 38.6° |
| C12 | C52 | C53 | H37 | 180.0° | 179.8° |
| C52 | C12 | C11 | H4 | 169.8° | 180.0° |
| C12 | C52 | C53 | H38 | 174.2° | 179.7° |
| C13 | N15 | C16 | C17 | 170.1° | 90.0° |
| C13 | N15 | C16 | C51 | 171.4° | 179.9° |
| C13 | N15 | C16 | H5 | 67.2° | 30.1° |
| C13 | N15 | C16 | H6 | 47.3° | 150.1° |
| C13 | N15 | C51 | H34 | 180.0° | 84.8° |
| C13 | N15 | C51 | H35 | 60.0° | 155.2° |
| C13 | N15 | C51 | H36 | 60.0° | 35.2° |
| O14 | C13 | N15 | C16 | 10.0° | 3.7° |
| O14 | C13 | N15 | C51 | 178.6° | 176.4° |
| C17 | C16 | N15 | H5 | 122.8° | 120.0° |
| C17 | C16 | N15 | H6 | 122.8° | 120.0° |
| C16 | C17 | C18 | H7 | 122.2° | 120.0° |
| C16 | C17 | C18 | H8 | 122.1° | 120.0° |
| C16 | C17 | C18 | C19 | 163.8° | 90.0° |
| C16 | C17 | C18 | C50 | 16.2° | 90.3° |
| C17 | C16 | N15 | C51 | 1.3° | 90.0° |
| C17 | C16 | H5 | H6 | 110.4° | 119.9° |
| C16 | C17 | H7 | H8 | 112.9° | 120.0° |
| N15 | C16 | C17 | C18 | 18.4° | 180.0° |
| N15 | C16 | H5 | H6 | 110.4° | 120.0° |
| N15 | C16 | C17 | H7 | 103.7° | 60.0° |
| N15 | C16 | C17 | H8 | 140.6° | 60.0° |
| C16 | N15 | C51 | H34 | 12.1° | 95.2° |
| C16 | N15 | C51 | H35 | 132.1° | 24.7° |
| C16 | N15 | C51 | H36 | 107.9° | 144.7° |
| C17 | C18 | C19 | C50 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 179.4° | 180.0° |
| C17 | C18 | C50 | C49 | 179.8° | 179.8° |
| C18 | C17 | C16 | H5 | 104.3° | 60.0° |
| C18 | C17 | C16 | H6 | 141.2° | 60.0° |
| C18 | C17 | H7 | H8 | 112.8° | 120.0° |
| C17 | C18 | C19 | H9 | 0.5° | 0.0° |
| C17 | C18 | C50 | H33 | 0.2° | 0.1° |
| C18 | C19 | C20 | H9 | 180.0° | 180.0° |
| C18 | C19 | C20 | C48 | 1.6° | 0.0° |
| C18 | C19 | C20 | N21 | 179.5° | 180.0° |
| C19 | C18 | C50 | C49 | 0.2° | 0.5° |
| C19 | C18 | C17 | H7 | 74.0° | 30.0° |
| C19 | C18 | C17 | H8 | 41.7° | 150.0° |
| C19 | C18 | C50 | H33 | 179.8° | 179.7° |
| C50 | C18 | C19 | C20 | 0.5° | 0.2° |
| C18 | C50 | C49 | C48 | 0.0° | 0.5° |
| C18 | C50 | C49 | H33 | 180.0° | 179.8° |
| C50 | C18 | C17 | H7 | 106.0° | 149.8° |
| C50 | C18 | C17 | H8 | 138.3° | 29.8° |
| C50 | C18 | C19 | H9 | 179.5° | 179.8° |
| C18 | C50 | C49 | H32 | 179.9° | 179.8° |
| C19 | C20 | C48 | N21 | 177.8° | 180.0° |
| C19 | C20 | N21 | C22 | 133.2° | 151.0° |
| C19 | C20 | C48 | C49 | 1.8° | 0.1° |
| C19 | C20 | C48 | H31 | 178.2° | 179.9° |
| C19 | C20 | N21 | H39 | 46.8° | 29.0° |
| C48 | C20 | N21 | C22 | 48.8° | 29.0° |
| C20 | C48 | C49 | H31 | 180.0° | 179.8° |
| C20 | C48 | C49 | C50 | 1.0° | 0.3° |
| C48 | C20 | C19 | H9 | 178.4° | 180.0° |
| C20 | C48 | C49 | H32 | 179.1° | 180.0° |
| C48 | C20 | N21 | H39 | 131.2° | 151.0° |
| C20 | N21 | C22 | C24 | 179.3° | 174.0° |
| C20 | N21 | C22 | H39 | 180.0° | 180.0° |
| C20 | N21 | C22 | O23 | 7.5° | 6.0° |
| N21 | C20 | C48 | C49 | 179.6° | 179.9° |
| N21 | C20 | C19 | H9 | 0.5° | 0.0° |
| N21 | C20 | C48 | H31 | 0.4° | 0.1° |
| C24 | C22 | N21 | O23 | 173.2° | 180.0° |
| C22 | C24 | C25 | C47 | 172.3° | 179.7° |
| C22 | C24 | C25 | C26 | 178.9° | 180.0° |
| C22 | C24 | C47 | C46 | 177.1° | 179.8° |
| C22 | C24 | C25 | H10 | 1.2° | 0.1° |
| C22 | C24 | C47 | H30 | 2.8° | 0.0° |
| C24 | C22 | N21 | H39 | 0.7° | 6.0° |
| N21 | C22 | C24 | C25 | 113.0° | 180.0° |
| N21 | C22 | C24 | C47 | 75.5° | 0.3° |
| O23 | C22 | C24 | C25 | 73.9° | 0.0° |
| O23 | C22 | C24 | C47 | 97.6° | 179.7° |
| O23 | C22 | N21 | H39 | 172.5° | 174.0° |
| C24 | C25 | C26 | H10 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 8.3° | 0.0° |
| C25 | C24 | C47 | C46 | 5.7° | 0.5° |
| C24 | C25 | C26 | H11 | 171.7° | 180.0° |
| C25 | C24 | C47 | H30 | 174.3° | 179.7° |
| C47 | C24 | C25 | C26 | 8.8° | 0.2° |
| C24 | C47 | C46 | C27 | 2.4° | 0.4° |
| C24 | C47 | C46 | H30 | 180.0° | 179.8° |
| C47 | C24 | C25 | H10 | 171.2° | 179.8° |
| C24 | C47 | C46 | H29 | 177.6° | 179.8° |
| C25 | C26 | C27 | H11 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 177.4° | 180.0° |
| C25 | C26 | C27 | C46 | 4.3° | 0.1° |
| C26 | C27 | C28 | C46 | 178.1° | 179.9° |
| C26 | C27 | C28 | N29 | 62.7° | 90.0° |
| C26 | C27 | C46 | C47 | 1.6° | 0.2° |
| C27 | C26 | C25 | H10 | 171.7° | 179.9° |
| C26 | C27 | C28 | H12 | 175.0° | 150.0° |
| C26 | C27 | C28 | H13 | 59.5° | 30.0° |
| C26 | C27 | C46 | H29 | 178.4° | 180.0° |
| C27 | C28 | N29 | H12 | 122.2° | 120.0° |
| C27 | C28 | N29 | H13 | 122.2° | 120.0° |
| C27 | C28 | N29 | C30 | 95.2° | 90.0° |
| C27 | C28 | N29 | C43 | 87.3° | 90.0° |
| C28 | C27 | C46 | C47 | 179.8° | 179.8° |
| C28 | C27 | C26 | H11 | 2.5° | 0.0° |
| C27 | C28 | H12 | H13 | 112.5° | 120.0° |
| C28 | C27 | C46 | H29 | 0.2° | 0.1° |
| C46 | C27 | C28 | N29 | 115.4° | 90.0° |
| C27 | C46 | C47 | H29 | 180.0° | 179.8° |
| C46 | C27 | C26 | H11 | 175.7° | 179.9° |
| C46 | C27 | C28 | H12 | 6.8° | 30.1° |
| C46 | C27 | C28 | H13 | 122.4° | 150.0° |
| C27 | C46 | C47 | H30 | 177.5° | 179.8° |
| C28 | N29 | C30 | C32 | 179.9° | 152.7° |
| C28 | N29 | C30 | C43 | 177.3° | 179.9° |
| C28 | N29 | C30 | O31 | 3.0° | 27.2° |
| C28 | N29 | C43 | C44 | 31.7° | 138.7° |
| C28 | N29 | C43 | C45 | 97.8° | 152.7° |
| N29 | C28 | H12 | H13 | 112.5° | 120.0° |
| C28 | N29 | C43 | H24 | 114.2° | 7.0° |
| C32 | C30 | N29 | O31 | 176.9° | 179.9° |
| C30 | C32 | C33 | C42 | 178.0° | 120.1° |
| C30 | C32 | C33 | H14 | 90.8° | 119.9° |
| C30 | C32 | C42 | H14 | 91.0° | 119.9° |
| C30 | C32 | C33 | C34 | 178.1° | 157.1° |
| C32 | C30 | N29 | C43 | 2.8° | 27.3° |
| C30 | C32 | C33 | H15 | 1.9° | 22.9° |
| C30 | C32 | C42 | H21 | 180.0° | 61.5° |
| C30 | C32 | C42 | H22 | 60.0° | 58.4° |
| C30 | C32 | C42 | H23 | 60.0° | 178.5° |
| N29 | C30 | C32 | C33 | 163.8° | 176.2° |
| N29 | C30 | C32 | C42 | 18.2° | 56.2° |
| C30 | N29 | C43 | C44 | 146.0° | 41.3° |
| C30 | N29 | C43 | C45 | 79.8° | 27.4° |
| C30 | N29 | C28 | H12 | 142.6° | 30.0° |
| C30 | N29 | C28 | H13 | 27.1° | 150.0° |
| N29 | C30 | C32 | H14 | 72.8° | 63.8° |
| C30 | N29 | C43 | H24 | 68.2° | 173.0° |
| O31 | C30 | C32 | C33 | 19.2° | 3.7° |
| O31 | C30 | C32 | C42 | 158.8° | 123.7° |
| O31 | C30 | N29 | C43 | 179.7° | 152.8° |
| O31 | C30 | C32 | H14 | 110.2° | 116.3° |
| C33 | C32 | C42 | H14 | 91.2° | 120.0° |
| C32 | C33 | C34 | H15 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 0.5° | 7.6° |
| C32 | C33 | C34 | H16 | 179.6° | 172.5° |
| C33 | C32 | C42 | H21 | 2.2° | 58.5° |
| C33 | C32 | C42 | H22 | 117.8° | 178.5° |
| C33 | C32 | C42 | H23 | 122.2° | 61.5° |
| C42 | C32 | C33 | C34 | 0.1° | 82.8° |
| C42 | C32 | C33 | H15 | 179.9° | 97.2° |
| C32 | C42 | H21 | H22 | 120.0° | 120.0° |
| C32 | C42 | H21 | H23 | 120.0° | 120.0° |
| C32 | C42 | H22 | H23 | 120.0° | 120.0° |
| C33 | C34 | C35 | H16 | 180.0° | 180.0° |
| C33 | C34 | C35 | C41 | 0.3° | 177.1° |
| C33 | C34 | C35 | N36 | 179.6° | 2.6° |
| C34 | C33 | C32 | H14 | 91.1° | 37.2° |
| C34 | C35 | C41 | N36 | 179.4° | 179.7° |
| C34 | C35 | N36 | C37 | 168.2° | 179.6° |
| C34 | C35 | C41 | O40 | 179.6° | 152.7° |
| C35 | C34 | C33 | H15 | 179.5° | 172.4° |
| C34 | C35 | C41 | H19 | 58.9° | 32.8° |
| C34 | C35 | C41 | H20 | 59.7° | 87.3° |
| C41 | C35 | N36 | C37 | 11.2° | 0.6° |
| C35 | C41 | O40 | C39 | 24.3° | 55.4° |
| C35 | C41 | O40 | H19 | 120.7° | 119.9° |
| C35 | C41 | O40 | H20 | 120.7° | 119.9° |
| C41 | C35 | C34 | H16 | 179.8° | 2.8° |
| C35 | C41 | H19 | H20 | 117.8° | 120.1° |
| C35 | N36 | C37 | C39 | 2.6° | 0.4° |
| C35 | N36 | C37 | O38 | 179.8° | 179.4° |
| N36 | C35 | C41 | O40 | 0.1° | 27.5° |
| N36 | C35 | C34 | H16 | 0.4° | 177.4° |
| N36 | C35 | C41 | H19 | 120.5° | 147.4° |
| N36 | C35 | C41 | H20 | 120.8° | 92.4° |
| C39 | C37 | N36 | O38 | 177.1° | 179.7° |
| C37 | C39 | O40 | H17 | 122.1° | 119.8° |
| C37 | C39 | O40 | H18 | 122.0° | 119.9° |
| C37 | C39 | O40 | C41 | 37.4° | 55.0° |
| C37 | C39 | H17 | H18 | 113.1° | 120.3° |
| N36 | C37 | C39 | O40 | 20.1° | 27.0° |
| N36 | C37 | C39 | H17 | 142.2° | 92.7° |
| N36 | C37 | C39 | H18 | 101.9° | 146.9° |
| O38 | C37 | C39 | O40 | 157.0° | 152.8° |
| O38 | C37 | C39 | H17 | 35.0° | 87.6° |
| O38 | C37 | C39 | H18 | 80.9° | 32.8° |
| O40 | C39 | H17 | H18 | 113.2° | 120.2° |
| C39 | O40 | C41 | H19 | 96.4° | 175.3° |
| C39 | O40 | C41 | H20 | 145.0° | 64.6° |
| C41 | O40 | C39 | H17 | 159.4° | 64.8° |
| C41 | O40 | C39 | H18 | 84.7° | 174.9° |
| O40 | C41 | H19 | H20 | 117.8° | 120.1° |
| C44 | C43 | C45 | N29 | 103.7° | 107.5° |
| C44 | C43 | C45 | H24 | 107.8° | 107.5° |
| C44 | C43 | N29 | H24 | 145.8° | 145.7° |
| C43 | C44 | C45 | H25 | 109.5° | 107.5° |
| C43 | C44 | C45 | H26 | 109.5° | 107.5° |
| C43 | C44 | H25 | H26 | 144.7° | 145.7° |
| C44 | C43 | C45 | H27 | 109.5° | 107.5° |
| C44 | C43 | C45 | H28 | 109.5° | 107.5° |
| C45 | C43 | N29 | H24 | 148.0° | 145.7° |
| C43 | C45 | H27 | H28 | 144.7° | 145.7° |
| C43 | N29 | C28 | H12 | 34.9° | 150.0° |
| C43 | N29 | C28 | H13 | 150.4° | 30.0° |
| N29 | C43 | C44 | H25 | 144.7° | 145.0° |
| N29 | C43 | C44 | H26 | 3.6° | 0.0° |
| N29 | C43 | C45 | H27 | 5.8° | 0.0° |
| N29 | C43 | C45 | H28 | 146.8° | 145.0° |
| C45 | C44 | H25 | H26 | 144.7° | 145.6° |
| C44 | C45 | H27 | H28 | 144.7° | 145.7° |
| C48 | C49 | C50 | H32 | 180.0° | 179.7° |
| C48 | C49 | C50 | H33 | 180.0° | 179.7° |
| C50 | C49 | C48 | H31 | 179.0° | 179.8° |
| C51 | N15 | C16 | H5 | 121.4° | 150.0° |
| C51 | N15 | C16 | H6 | 124.1° | 30.0° |
| N15 | C51 | H34 | H35 | 120.0° | 120.0° |
| N15 | C51 | H34 | H36 | 120.0° | 120.1° |
| N15 | C51 | H35 | H36 | 120.0° | 120.1° |
| H1 | C07 | O08 | H40 | 58.2° | 60.0° |
| H2 | C07 | O08 | H40 | 58.2° | 60.0° |
| H3 | C10 | C11 | H4 | 6.5° | 0.1° |
| H5 | C16 | C17 | H7 | 133.5° | 60.0° |
| H5 | C16 | C17 | H8 | 17.8° | 180.0° |
| H6 | C16 | C17 | H7 | 19.1° | 180.0° |
| H6 | C16 | C17 | H8 | 96.7° | 60.0° |
| H10 | C25 | C26 | H11 | 8.3° | 0.1° |
| H14 | C32 | C33 | H15 | 88.9° | 142.8° |
| H14 | C32 | C42 | H21 | 89.0° | 178.5° |
| H14 | C32 | C42 | H22 | 151.0° | 61.5° |
| H14 | C32 | C42 | H23 | 31.0° | 58.6° |
| H15 | C33 | C34 | H16 | 0.5° | 7.5° |
| H21 | C42 | H22 | H23 | 119.9° | 120.0° |
| H24 | C43 | C44 | H25 | 1.7° | 0.1° |
| H24 | C43 | C44 | H26 | 142.7° | 145.1° |
| H24 | C43 | C45 | H27 | 142.7° | 145.0° |
| H24 | C43 | C45 | H28 | 1.7° | 0.0° |
| H25 | C44 | C45 | H27 | 141.0° | 145.0° |
| H25 | C44 | C45 | H28 | 0.0° | 0.0° |
| H26 | C44 | C45 | H27 | 0.0° | 0.0° |
| H26 | C44 | C45 | H28 | 141.1° | 145.0° |
| H29 | C46 | C47 | H30 | 2.4° | 0.0° |
| H31 | C48 | C49 | H32 | 0.9° | 0.1° |
| H32 | C49 | C50 | H33 | 0.1° | 0.0° |
| H34 | C51 | H35 | H36 | 120.0° | 119.9° |
| H37 | C52 | C53 | H38 | 5.8° | 0.1° |
