A1EJ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C06 | doub | 1.38Å | 1.53Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.53Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.53Å | Aromatic |
| C04 | C09 | doub | 1.39Å | 1.52Å | Aromatic |
| C20 | O44 | sing | 1.43Å | 1.40Å | |
| C20 | C38 | sing | 1.53Å | 1.53Å | |
| O44 | C19 | sing | 1.43Å | 1.40Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | O43 | sing | 1.43Å | 1.39Å | |
| C07 | C10 | sing | 1.48Å | 1.52Å | |
| C07 | C08 | doub | 1.39Å | 1.52Å | Aromatic |
| C09 | O43 | sing | 1.36Å | 1.39Å | |
| C09 | C08 | sing | 1.39Å | 1.52Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.53Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.53Å | Aromatic |
| C38 | N03 | sing | 1.47Å | 1.22Å | |
| C10 | C15 | sing | 1.39Å | 1.53Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.53Å | Aromatic |
| C42 | N03 | sing | 1.48Å | 1.49Å | |
| C42 | C41 | sing | 1.55Å | 1.57Å | |
| CL49 | C21 | sing | 1.74Å | 1.79Å | |
| N03 | C39 | sing | 1.48Å | 1.26Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | doub | 1.38Å | 1.52Å | Aromatic |
| C41 | C40 | sing | 1.55Å | 1.21Å | |
| C13 | C14 | sing | 1.38Å | 1.53Å | Aromatic |
| O48 | C40 | sing | 1.43Å | 1.51Å | |
| C14 | C17 | sing | 1.51Å | 1.52Å | |
| C39 | C40 | sing | 1.54Å | 1.65Å | |
| C21 | C26 | doub | 1.38Å | 1.53Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.53Å | Aromatic |
| O45 | C17 | sing | 1.43Å | 1.40Å | |
| O45 | C22 | sing | 1.36Å | 1.40Å | |
| C26 | C25 | sing | 1.38Å | 1.53Å | Aromatic |
| C36 | N02 | sing | 1.47Å | 1.45Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | doub | 1.39Å | 1.53Å | Aromatic |
| N02 | C27 | sing | 1.47Å | 1.45Å | |
| C25 | C27 | sing | 1.51Å | 1.52Å | |
| C25 | C24 | doub | 1.39Å | 1.53Å | Aromatic |
| C37 | O47 | sing | 1.43Å | 1.40Å | |
| C23 | C24 | sing | 1.39Å | 1.52Å | Aromatic |
| C24 | O46 | sing | 1.36Å | 1.40Å | |
| O46 | C28 | sing | 1.43Å | 1.40Å | |
| C28 | C29 | sing | 1.51Å | 1.53Å | |
| C29 | C34 | doub | 1.38Å | 1.53Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.52Å | Aromatic |
| C34 | C33 | sing | 1.40Å | 1.53Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.52Å | Aromatic |
| C33 | C35 | sing | 1.43Å | 1.53Å | |
| C33 | C32 | doub | 1.40Å | 1.53Å | Aromatic |
| C35 | N01 | trip | 1.14Å | 1.13Å | |
| C31 | C32 | sing | 1.38Å | 1.53Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C30 | H25 | sing | 1.08Å | 1.08Å | |
| C31 | H26 | sing | 1.08Å | 1.08Å | |
| C32 | H27 | sing | 1.08Å | 1.08Å | |
| C34 | H28 | sing | 1.08Å | 1.08Å | |
| C36 | H29 | sing | 1.09Å | 1.10Å | |
| C36 | H30 | sing | 1.09Å | 1.10Å | |
| C37 | H31 | sing | 1.09Å | 1.10Å | |
| C37 | H32 | sing | 1.09Å | 1.10Å | |
| C38 | H33 | sing | 1.09Å | 1.10Å | |
| C38 | H34 | sing | 1.09Å | 1.10Å | |
| C39 | H35 | sing | 1.09Å | 1.10Å | |
| C39 | H36 | sing | 1.09Å | 1.10Å | |
| C40 | H37 | sing | 1.09Å | 1.10Å | |
| C41 | H38 | sing | 1.09Å | 1.10Å | |
| C41 | H39 | sing | 1.09Å | 1.10Å | |
| C42 | H40 | sing | 1.09Å | 1.10Å | |
| C42 | H41 | sing | 1.09Å | 1.10Å | |
| N02 | H42 | sing | 1.01Å | 1.00Å | |
| O47 | H45 | sing | 0.97Å | 0.95Å | |
| O48 | H46 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C05 | C04 | 119.6° | 120.2° |
| C05 | C06 | C07 | 120.0° | 120.0° |
| C06 | C05 | H10 | 120.2° | 119.9° |
| C05 | C06 | H11 | 120.0° | 120.0° |
| C05 | C04 | C09 | 120.1° | 120.2° |
| C05 | C04 | H9 | 119.9° | 119.9° |
| C04 | C05 | H10 | 120.2° | 119.9° |
| C06 | C07 | C10 | 120.3° | 120.1° |
| C06 | C07 | C08 | 120.4° | 119.8° |
| C07 | C06 | H11 | 120.0° | 120.0° |
| C04 | C09 | O43 | 119.6° | 120.0° |
| C04 | C09 | C08 | 120.5° | 120.0° |
| C09 | C04 | H9 | 120.0° | 119.9° |
| O44 | C20 | C38 | 111.1° | 109.5° |
| C20 | O44 | C19 | 115.8° | 114.0° |
| O44 | C20 | H4 | 109.0° | 109.4° |
| O44 | C20 | H5 | 109.1° | 109.5° |
| C20 | C38 | N03 | 109.9° | 109.4° |
| C38 | C20 | H4 | 109.1° | 109.5° |
| C38 | C20 | H5 | 109.1° | 109.5° |
| C20 | C38 | H33 | 109.4° | 109.5° |
| C20 | C38 | H34 | 109.4° | 109.5° |
| O44 | C19 | C18 | 108.2° | 109.5° |
| O44 | C19 | H20 | 109.8° | 109.4° |
| O44 | C19 | H21 | 109.8° | 109.4° |
| C19 | C18 | O43 | 109.7° | 109.5° |
| C19 | C18 | H18 | 109.4° | 109.5° |
| C19 | C18 | H19 | 109.4° | 109.5° |
| C18 | C19 | H20 | 109.8° | 109.5° |
| C18 | C19 | H21 | 109.8° | 109.4° |
| C18 | O43 | C09 | 111.2° | 117.0° |
| O43 | C18 | H18 | 109.4° | 109.5° |
| O43 | C18 | H19 | 109.4° | 109.5° |
| C10 | C07 | C08 | 119.3° | 120.1° |
| C07 | C10 | C11 | 119.7° | 120.2° |
| C07 | C10 | C15 | 119.8° | 120.1° |
| C07 | C08 | C09 | 119.4° | 119.8° |
| C07 | C08 | H12 | 120.3° | 120.1° |
| O43 | C09 | C08 | 120.0° | 120.0° |
| C09 | C08 | H12 | 120.3° | 120.1° |
| C10 | C11 | C12 | 119.8° | 119.9° |
| C11 | C10 | C15 | 120.4° | 119.7° |
| C10 | C11 | H13 | 120.1° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.1° |
| C12 | C11 | H13 | 120.1° | 120.0° |
| C11 | C12 | H14 | 120.1° | 120.0° |
| C38 | N03 | C42 | 110.1° | 111.0° |
| C38 | N03 | C39 | 109.8° | 111.0° |
| N03 | C38 | H33 | 109.4° | 109.4° |
| N03 | C38 | H34 | 109.3° | 109.5° |
| C10 | C15 | C16 | 120.5° | 120.1° |
| C10 | C15 | C14 | 119.7° | 119.9° |
| C12 | C13 | C14 | 120.3° | 120.2° |
| C12 | C13 | H1 | 119.9° | 119.9° |
| C13 | C12 | H14 | 120.1° | 119.9° |
| N03 | C42 | C41 | 104.6° | 103.2° |
| C42 | N03 | C39 | 104.8° | 105.9° |
| N03 | C42 | H40 | 110.7° | 110.7° |
| N03 | C42 | H41 | 110.7° | 110.7° |
| C42 | C41 | C40 | 107.0° | 102.9° |
| C42 | C41 | H38 | 110.1° | 110.8° |
| C42 | C41 | H39 | 110.1° | 110.9° |
| C41 | C42 | H40 | 110.7° | 110.6° |
| C41 | C42 | H41 | 110.7° | 110.6° |
| CL49 | C21 | C26 | 119.9° | 120.0° |
| CL49 | C21 | C22 | 120.1° | 120.0° |
| N03 | C39 | C40 | 106.6° | 107.0° |
| N03 | C39 | H35 | 110.2° | 109.9° |
| N03 | C39 | H36 | 110.2° | 110.1° |
| C16 | C15 | C14 | 119.8° | 120.0° |
| C15 | C16 | H15 | 109.5° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H17 | 109.5° | 109.4° |
| C15 | C14 | C13 | 120.0° | 120.1° |
| C15 | C14 | C17 | 119.8° | 120.0° |
| C41 | C40 | O48 | 110.3° | 110.4° |
| C41 | C40 | C39 | 107.9° | 105.1° |
| C41 | C40 | H37 | 113.1° | 110.3° |
| C40 | C41 | H38 | 110.1° | 110.7° |
| C40 | C41 | H39 | 110.1° | 110.7° |
| C13 | C14 | C17 | 120.2° | 119.9° |
| C14 | C13 | H1 | 119.8° | 119.9° |
| O48 | C40 | C39 | 110.3° | 110.3° |
| O48 | C40 | H37 | 108.4° | 110.3° |
| C40 | O48 | H46 | 109.5° | 114.0° |
| C14 | C17 | O45 | 108.7° | 109.5° |
| C14 | C17 | H2 | 109.6° | 109.5° |
| C14 | C17 | H3 | 109.7° | 109.5° |
| C40 | C39 | H35 | 110.2° | 109.9° |
| C40 | C39 | H36 | 110.2° | 109.9° |
| C39 | C40 | H37 | 106.8° | 110.3° |
| C26 | C21 | C22 | 120.0° | 120.0° |
| C21 | C26 | C25 | 119.7° | 120.1° |
| C21 | C26 | H6 | 120.2° | 119.9° |
| C21 | C22 | O45 | 120.1° | 120.1° |
| C21 | C22 | C23 | 120.2° | 119.9° |
| C17 | O45 | C22 | 113.7° | 117.0° |
| O45 | C17 | H2 | 109.7° | 109.5° |
| O45 | C17 | H3 | 109.7° | 109.5° |
| O45 | C22 | C23 | 119.6° | 120.0° |
| C26 | C25 | C27 | 120.2° | 120.0° |
| C26 | C25 | C24 | 120.2° | 120.0° |
| C25 | C26 | H6 | 120.1° | 120.0° |
| N02 | C36 | C37 | 111.4° | 109.5° |
| C36 | N02 | C27 | 110.9° | 111.0° |
| N02 | C36 | H29 | 109.0° | 109.5° |
| N02 | C36 | H30 | 109.0° | 109.5° |
| C36 | N02 | H42 | 109.1° | 111.0° |
| C36 | C37 | O47 | 109.4° | 109.5° |
| C37 | C36 | H29 | 109.0° | 109.5° |
| C37 | C36 | H30 | 109.0° | 109.4° |
| C36 | C37 | H31 | 109.5° | 109.5° |
| C36 | C37 | H32 | 109.5° | 109.4° |
| C22 | C23 | C24 | 119.7° | 119.9° |
| C22 | C23 | H22 | 120.1° | 120.0° |
| N02 | C27 | C25 | 109.1° | 109.5° |
| N02 | C27 | H23 | 109.6° | 109.5° |
| N02 | C27 | H24 | 109.6° | 109.5° |
| C27 | N02 | H42 | 109.1° | 111.0° |
| C27 | C25 | C24 | 119.6° | 120.0° |
| C25 | C27 | H23 | 109.6° | 109.4° |
| C25 | C27 | H24 | 109.6° | 109.5° |
| C25 | C24 | C23 | 120.1° | 120.0° |
| C25 | C24 | O46 | 119.8° | 120.0° |
| O47 | C37 | H31 | 109.5° | 109.5° |
| O47 | C37 | H32 | 109.5° | 109.5° |
| C37 | O47 | H45 | 109.5° | 114.0° |
| C23 | C24 | O46 | 120.1° | 120.0° |
| C24 | C23 | H22 | 120.1° | 120.1° |
| C24 | O46 | C28 | 114.9° | 117.0° |
| O46 | C28 | C29 | 107.7° | 109.5° |
| O46 | C28 | H7 | 109.9° | 109.5° |
| O46 | C28 | H8 | 109.9° | 109.5° |
| C28 | C29 | C34 | 120.7° | 119.9° |
| C28 | C29 | C30 | 119.2° | 119.9° |
| C29 | C28 | H7 | 109.9° | 109.4° |
| C29 | C28 | H8 | 109.9° | 109.4° |
| C34 | C29 | C30 | 120.1° | 120.2° |
| C29 | C34 | C33 | 120.4° | 119.9° |
| C29 | C34 | H28 | 119.8° | 120.0° |
| C29 | C30 | C31 | 119.6° | 120.3° |
| C29 | C30 | H25 | 120.2° | 119.9° |
| C34 | C33 | C35 | 120.3° | 120.1° |
| C34 | C33 | C32 | 119.4° | 119.7° |
| C33 | C34 | H28 | 119.8° | 120.1° |
| C30 | C31 | C32 | 120.4° | 120.2° |
| C31 | C30 | H25 | 120.2° | 119.8° |
| C30 | C31 | H26 | 119.8° | 119.9° |
| C35 | C33 | C32 | 120.3° | 120.2° |
| C33 | C35 | N01 | 180.0° | 179.9° |
| C33 | C32 | C31 | 120.1° | 119.8° |
| C33 | C32 | H27 | 119.9° | 120.1° |
| C32 | C31 | H26 | 119.8° | 119.9° |
| C31 | C32 | H27 | 120.0° | 120.1° |
| H2 | C17 | H3 | 109.5° | 109.4° |
| H4 | C20 | H5 | 109.5° | 109.4° |
| H7 | C28 | H8 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H15 | C16 | H17 | 109.4° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H23 | C27 | H24 | 109.5° | 109.4° |
| H29 | C36 | H30 | 109.5° | 109.5° |
| H31 | C37 | H32 | 109.5° | 109.4° |
| H33 | C38 | H34 | 109.5° | 109.5° |
| H35 | C39 | H36 | 109.5° | 109.9° |
| H38 | C41 | H39 | 109.5° | 110.6° |
| H40 | C42 | H41 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C05 | C04 | H10 | 180.0° | 179.9° |
| C05 | C06 | C07 | H11 | 180.0° | 179.9° |
| C06 | C05 | C04 | C09 | 0.2° | 0.1° |
| C05 | C06 | C07 | C10 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C06 | C05 | C04 | H9 | 179.8° | 179.8° |
| C04 | C05 | C06 | C07 | 0.0° | 0.1° |
| C05 | C04 | C09 | H9 | 180.0° | 179.8° |
| C05 | C04 | C09 | O43 | 179.6° | 179.8° |
| C05 | C04 | C09 | C08 | 0.3° | 0.0° |
| C04 | C05 | C06 | H11 | 180.0° | 180.0° |
| C06 | C07 | C10 | C08 | 179.9° | 180.0° |
| C06 | C07 | C08 | C09 | 0.2° | 0.0° |
| C06 | C07 | C10 | C11 | 104.3° | 130.3° |
| C06 | C07 | C10 | C15 | 76.0° | 50.0° |
| C07 | C06 | C05 | H10 | 179.9° | 180.0° |
| C06 | C07 | C08 | H12 | 179.8° | 180.0° |
| C04 | C09 | O43 | C18 | 42.1° | 0.0° |
| C04 | C09 | C08 | C07 | 0.3° | 0.0° |
| C04 | C09 | O43 | C08 | 179.3° | 179.8° |
| C09 | C04 | C05 | H10 | 179.8° | 180.0° |
| C04 | C09 | C08 | H12 | 179.7° | 180.0° |
| O44 | C20 | C38 | H4 | 120.2° | 120.0° |
| O44 | C20 | C38 | H5 | 120.3° | 120.0° |
| C20 | O44 | C19 | C18 | 151.7° | 180.0° |
| O44 | C20 | C38 | N03 | 79.0° | 65.0° |
| O44 | C20 | H4 | H5 | 119.2° | 120.0° |
| C20 | O44 | C19 | H20 | 88.5° | 60.0° |
| C20 | O44 | C19 | H21 | 32.0° | 60.0° |
| O44 | C20 | C38 | H33 | 160.9° | 175.1° |
| O44 | C20 | C38 | H34 | 41.0° | 55.0° |
| C38 | C20 | O44 | C19 | 33.4° | 180.0° |
| C20 | C38 | N03 | H33 | 120.1° | 119.9° |
| C20 | C38 | N03 | H34 | 120.1° | 120.0° |
| C20 | C38 | N03 | C42 | 74.9° | 69.8° |
| C20 | C38 | N03 | C39 | 170.3° | 172.7° |
| C38 | C20 | H4 | H5 | 119.2° | 120.0° |
| C20 | C38 | H33 | H34 | 119.8° | 120.0° |
| O44 | C19 | C18 | H20 | 119.8° | 120.0° |
| O44 | C19 | C18 | H21 | 119.8° | 120.0° |
| O44 | C19 | C18 | O43 | 154.8° | 65.0° |
| C19 | O44 | C20 | H4 | 153.6° | 60.0° |
| C19 | O44 | C20 | H5 | 86.9° | 60.0° |
| O44 | C19 | C18 | H18 | 85.2° | 175.0° |
| O44 | C19 | C18 | H19 | 34.8° | 55.0° |
| O44 | C19 | H20 | H21 | 120.6° | 120.0° |
| C19 | C18 | O43 | H18 | 120.0° | 120.0° |
| C19 | C18 | O43 | H19 | 120.0° | 120.0° |
| C19 | C18 | O43 | C09 | 162.2° | 180.0° |
| C19 | C18 | H18 | H19 | 119.9° | 120.0° |
| C18 | C19 | H20 | H21 | 120.6° | 120.0° |
| C18 | O43 | C09 | C08 | 137.3° | 179.8° |
| O43 | C18 | H18 | H19 | 119.9° | 120.0° |
| O43 | C18 | C19 | H20 | 35.0° | 175.0° |
| O43 | C18 | C19 | H21 | 85.4° | 55.0° |
| C10 | C07 | C08 | C09 | 179.8° | 180.0° |
| C07 | C10 | C11 | C15 | 179.7° | 179.8° |
| C07 | C10 | C11 | C12 | 179.9° | 179.7° |
| C07 | C10 | C15 | C16 | 0.1° | 0.0° |
| C07 | C10 | C15 | C14 | 179.9° | 180.0° |
| C10 | C07 | C06 | H11 | 0.0° | 0.0° |
| C10 | C07 | C08 | H12 | 0.2° | 0.1° |
| C07 | C10 | C11 | H13 | 0.1° | 0.3° |
| C07 | C08 | C09 | O43 | 179.7° | 179.7° |
| C07 | C08 | C09 | H12 | 180.0° | 179.9° |
| C08 | C07 | C10 | C11 | 75.7° | 49.8° |
| C08 | C07 | C10 | C15 | 104.1° | 130.0° |
| C08 | C07 | C06 | H11 | 179.9° | 179.9° |
| O43 | C09 | C04 | H9 | 0.4° | 0.0° |
| O43 | C09 | C08 | H12 | 0.3° | 0.2° |
| C09 | O43 | C18 | H18 | 42.2° | 60.0° |
| C09 | O43 | C18 | H19 | 77.7° | 60.0° |
| C08 | C09 | C04 | H9 | 179.7° | 179.8° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C15 | C16 | 179.9° | 179.7° |
| C11 | C10 | C15 | C14 | 0.2° | 0.2° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.2° | 0.0° |
| C11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.2° |
| C11 | C12 | C13 | H1 | 180.0° | 179.7° |
| C38 | N03 | C42 | C39 | 118.0° | 120.5° |
| C38 | N03 | C42 | C41 | 88.6° | 159.7° |
| C38 | N03 | C39 | C40 | 89.1° | 145.9° |
| N03 | C38 | C20 | H4 | 41.2° | 175.0° |
| N03 | C38 | C20 | H5 | 160.7° | 55.0° |
| N03 | C38 | H33 | H34 | 119.8° | 120.0° |
| C38 | N03 | C39 | H35 | 30.4° | 94.8° |
| C38 | N03 | C39 | H36 | 151.3° | 26.4° |
| C38 | N03 | C42 | H40 | 152.1° | 41.3° |
| C38 | N03 | C42 | H41 | 30.6° | 81.9° |
| C10 | C15 | C16 | C14 | 179.9° | 180.0° |
| C10 | C15 | C14 | C13 | 0.1° | 0.5° |
| C10 | C15 | C14 | C17 | 179.9° | 180.0° |
| C15 | C10 | C11 | H13 | 179.8° | 180.0° |
| C10 | C15 | C16 | H15 | 90.0° | 90.0° |
| C10 | C15 | C16 | H16 | 150.0° | 150.0° |
| C10 | C15 | C16 | H17 | 30.0° | 30.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.5° |
| C12 | C13 | C14 | H1 | 180.0° | 179.5° |
| C12 | C13 | C14 | C17 | 180.0° | 180.0° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| N03 | C42 | C41 | H40 | 119.2° | 118.5° |
| N03 | C42 | C41 | H41 | 119.2° | 118.4° |
| N03 | C42 | C41 | C40 | 16.0° | 37.4° |
| C42 | N03 | C39 | C40 | 29.1° | 25.4° |
| C42 | N03 | C38 | H33 | 45.2° | 50.1° |
| C42 | N03 | C38 | H34 | 165.0° | 170.1° |
| C42 | N03 | C39 | H35 | 148.7° | 144.7° |
| C42 | N03 | C39 | H36 | 90.4° | 94.1° |
| N03 | C42 | C41 | H38 | 135.6° | 155.8° |
| N03 | C42 | C41 | H39 | 103.6° | 81.0° |
| N03 | C42 | H40 | H41 | 122.2° | 123.2° |
| C41 | C42 | N03 | C39 | 29.3° | 39.2° |
| C42 | C41 | C40 | H38 | 119.6° | 118.4° |
| C42 | C41 | C40 | H39 | 119.6° | 118.5° |
| C42 | C41 | C40 | O48 | 120.0° | 97.0° |
| C42 | C41 | C40 | C39 | 0.5° | 21.9° |
| C42 | C41 | C40 | H37 | 118.4° | 140.8° |
| C42 | C41 | H38 | H39 | 121.1° | 123.4° |
| C41 | C42 | H40 | H41 | 122.3° | 123.0° |
| CL49 | C21 | C26 | C22 | 180.0° | 179.8° |
| CL49 | C21 | C22 | O45 | 0.1° | 0.2° |
| CL49 | C21 | C26 | C25 | 180.0° | 179.7° |
| CL49 | C21 | C22 | C23 | 180.0° | 179.7° |
| CL49 | C21 | C26 | H6 | 0.0° | 0.2° |
| N03 | C39 | C40 | C41 | 20.4° | 1.2° |
| N03 | C39 | C40 | O48 | 100.2° | 120.2° |
| N03 | C39 | C40 | H35 | 119.5° | 119.3° |
| N03 | C39 | C40 | H36 | 119.6° | 119.5° |
| C39 | N03 | C38 | H33 | 69.7° | 67.3° |
| C39 | N03 | C38 | H34 | 50.2° | 52.7° |
| N03 | C39 | H35 | H36 | 121.3° | 121.3° |
| N03 | C39 | C40 | H37 | 142.2° | 117.7° |
| C39 | N03 | C42 | H40 | 89.9° | 79.2° |
| C39 | N03 | C42 | H41 | 148.6° | 157.6° |
| C16 | C15 | C14 | C13 | 180.0° | 179.5° |
| C16 | C15 | C14 | C17 | 0.0° | 0.0° |
| C15 | C16 | H15 | H16 | 120.0° | 120.0° |
| C15 | C16 | H15 | H17 | 120.0° | 120.0° |
| C15 | C16 | H16 | H17 | 120.0° | 120.0° |
| C15 | C14 | C13 | C17 | 180.0° | 179.5° |
| C15 | C14 | C17 | O45 | 144.4° | 179.5° |
| C15 | C14 | C13 | H1 | 180.0° | 180.0° |
| C15 | C14 | C17 | H2 | 24.5° | 59.5° |
| C15 | C14 | C17 | H3 | 95.7° | 60.5° |
| C14 | C15 | C16 | H15 | 90.0° | 90.0° |
| C14 | C15 | C16 | H16 | 30.0° | 30.0° |
| C14 | C15 | C16 | H17 | 150.0° | 150.0° |
| C41 | C40 | O48 | C39 | 119.1° | 115.7° |
| C41 | C40 | O48 | H37 | 124.3° | 122.2° |
| C41 | C40 | C39 | H37 | 121.8° | 118.9° |
| C41 | C40 | C39 | H35 | 139.9° | 120.6° |
| C41 | C40 | C39 | H36 | 99.2° | 118.3° |
| C40 | C41 | H38 | H39 | 121.2° | 123.1° |
| C40 | C41 | C42 | H40 | 103.2° | 81.0° |
| C40 | C41 | C42 | H41 | 135.3° | 155.9° |
| C41 | C40 | O48 | H46 | 180.0° | 64.3° |
| C13 | C14 | C17 | O45 | 35.6° | 0.0° |
| C13 | C14 | C17 | H2 | 155.5° | 120.0° |
| C13 | C14 | C17 | H3 | 84.3° | 120.0° |
| C14 | C13 | C12 | H14 | 179.9° | 179.7° |
| O48 | C40 | C39 | H37 | 117.6° | 122.1° |
| O48 | C40 | C39 | H35 | 19.4° | 120.4° |
| O48 | C40 | C39 | H36 | 140.3° | 0.7° |
| O48 | C40 | C41 | H38 | 120.4° | 21.4° |
| O48 | C40 | C41 | H39 | 0.4° | 144.5° |
| C14 | C17 | O45 | H2 | 119.9° | 120.0° |
| C14 | C17 | O45 | H3 | 119.9° | 120.0° |
| C14 | C17 | O45 | C22 | 156.4° | 180.0° |
| C17 | C14 | C13 | H1 | 0.0° | 0.5° |
| C14 | C17 | H2 | H3 | 120.3° | 120.0° |
| C40 | C39 | H35 | H36 | 121.3° | 121.1° |
| C39 | C40 | C41 | H38 | 119.1° | 140.3° |
| C39 | C40 | C41 | H39 | 120.1° | 96.6° |
| C39 | C40 | O48 | H46 | 60.9° | 180.0° |
| C26 | C21 | C22 | O45 | 179.9° | 180.0° |
| C21 | C26 | C25 | H6 | 180.0° | 179.9° |
| C26 | C21 | C22 | C23 | 0.1° | 0.1° |
| C21 | C26 | C25 | C27 | 179.9° | 180.0° |
| C21 | C26 | C25 | C24 | 0.0° | 0.1° |
| C21 | C22 | O45 | C17 | 149.4° | 180.0° |
| C21 | C22 | O45 | C23 | 179.9° | 180.0° |
| C22 | C21 | C26 | C25 | 0.0° | 0.1° |
| C21 | C22 | C23 | C24 | 0.0° | 0.1° |
| C22 | C21 | C26 | H6 | 180.0° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C17 | O45 | C22 | C23 | 30.5° | 0.0° |
| O45 | C17 | H2 | H3 | 120.4° | 120.0° |
| O45 | C22 | C23 | C24 | 179.9° | 180.0° |
| C22 | O45 | C17 | H2 | 36.5° | 60.0° |
| C22 | O45 | C17 | H3 | 83.7° | 60.0° |
| O45 | C22 | C23 | H22 | 0.1° | 0.1° |
| C26 | C25 | C27 | N02 | 41.5° | 100.0° |
| C26 | C25 | C27 | C24 | 179.9° | 179.9° |
| C26 | C25 | C24 | C23 | 0.0° | 0.1° |
| C26 | C25 | C24 | O46 | 180.0° | 180.0° |
| C26 | C25 | C27 | H23 | 78.4° | 20.0° |
| C26 | C25 | C27 | H24 | 161.5° | 139.9° |
| N02 | C36 | C37 | H29 | 120.3° | 120.0° |
| N02 | C36 | C37 | H30 | 120.3° | 119.9° |
| C36 | N02 | C27 | H42 | 120.2° | 124.0° |
| C36 | N02 | C27 | C25 | 95.2° | 180.0° |
| N02 | C36 | C37 | O47 | 112.2° | 65.0° |
| C36 | N02 | C27 | H23 | 144.9° | 60.0° |
| C36 | N02 | C27 | H24 | 24.7° | 60.0° |
| N02 | C36 | H29 | H30 | 119.1° | 120.0° |
| N02 | C36 | C37 | H31 | 7.8° | 175.0° |
| N02 | C36 | C37 | H32 | 127.8° | 55.0° |
| C37 | C36 | N02 | C27 | 45.2° | 180.0° |
| C36 | C37 | O47 | H31 | 120.0° | 120.0° |
| C36 | C37 | O47 | H32 | 120.0° | 120.0° |
| C37 | C36 | H29 | H30 | 119.1° | 120.0° |
| C36 | C37 | H31 | H32 | 120.0° | 119.9° |
| C37 | C36 | N02 | H42 | 165.5° | 56.0° |
| C36 | C37 | O47 | H45 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.1° |
| C22 | C23 | C24 | H22 | 180.0° | 179.9° |
| C22 | C23 | C24 | O46 | 180.0° | 180.0° |
| N02 | C27 | C25 | H23 | 120.0° | 120.0° |
| N02 | C27 | C25 | H24 | 119.9° | 120.1° |
| N02 | C27 | C25 | C24 | 138.4° | 80.1° |
| N02 | C27 | H23 | H24 | 120.2° | 120.1° |
| C27 | N02 | C36 | H29 | 165.6° | 60.0° |
| C27 | N02 | C36 | H30 | 75.0° | 60.0° |
| C27 | C25 | C24 | C23 | 179.9° | 180.0° |
| C27 | C25 | C24 | O46 | 0.1° | 0.1° |
| C27 | C25 | C26 | H6 | 0.1° | 0.1° |
| C25 | C27 | H23 | H24 | 120.2° | 119.9° |
| C25 | C27 | N02 | H42 | 25.0° | 56.0° |
| C25 | C24 | C23 | O46 | 179.9° | 179.9° |
| C25 | C24 | O46 | C28 | 146.2° | 180.0° |
| C24 | C25 | C26 | H6 | 180.0° | 180.0° |
| C25 | C24 | C23 | H22 | 180.0° | 180.0° |
| C24 | C25 | C27 | H23 | 101.7° | 159.9° |
| C24 | C25 | C27 | H24 | 18.5° | 40.0° |
| O47 | C37 | C36 | H29 | 127.5° | 175.0° |
| O47 | C37 | C36 | H30 | 8.1° | 55.0° |
| O47 | C37 | H31 | H32 | 120.0° | 120.0° |
| C23 | C24 | O46 | C28 | 33.7° | 0.1° |
| C24 | O46 | C28 | C29 | 173.6° | 180.0° |
| C24 | O46 | C28 | H7 | 66.7° | 60.1° |
| C24 | O46 | C28 | H8 | 53.8° | 60.0° |
| O46 | C24 | C23 | H22 | 0.1° | 0.1° |
| O46 | C28 | C29 | H7 | 119.7° | 120.0° |
| O46 | C28 | C29 | H8 | 119.7° | 120.0° |
| O46 | C28 | C29 | C34 | 139.1° | 90.0° |
| O46 | C28 | C29 | C30 | 40.3° | 89.7° |
| O46 | C28 | H7 | H8 | 120.8° | 120.0° |
| C28 | C29 | C34 | C30 | 179.5° | 179.7° |
| C28 | C29 | C34 | C33 | 179.7° | 179.8° |
| C28 | C29 | C30 | C31 | 179.7° | 180.0° |
| C29 | C28 | H7 | H8 | 120.8° | 120.0° |
| C28 | C29 | C30 | H25 | 0.4° | 0.1° |
| C28 | C29 | C34 | H28 | 0.4° | 0.1° |
| C29 | C34 | C33 | H28 | 180.0° | 179.7° |
| C34 | C29 | C30 | C31 | 0.2° | 0.3° |
| C29 | C34 | C33 | C35 | 179.9° | 179.7° |
| C29 | C34 | C33 | C32 | 0.0° | 0.5° |
| C34 | C29 | C28 | H7 | 19.4° | 150.0° |
| C34 | C29 | C28 | H8 | 101.1° | 30.1° |
| C34 | C29 | C30 | H25 | 179.8° | 179.7° |
| C30 | C29 | C34 | C33 | 0.2° | 0.6° |
| C29 | C30 | C31 | H25 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.0° | 0.0° |
| C30 | C29 | C28 | H7 | 160.1° | 30.3° |
| C30 | C29 | C28 | H8 | 79.4° | 150.3° |
| C29 | C30 | C31 | H26 | 180.0° | 179.9° |
| C30 | C29 | C34 | H28 | 179.8° | 179.7° |
| C34 | C33 | C35 | C32 | 179.9° | 179.7° |
| C34 | C33 | C35 | N01 | 54.9° | 101.6° |
| C34 | C33 | C32 | C31 | 0.1° | 0.3° |
| C34 | C33 | C32 | H27 | 179.9° | 179.8° |
| C30 | C31 | C32 | C33 | 0.1° | 0.0° |
| C30 | C31 | C32 | H26 | 180.0° | 180.0° |
| C30 | C31 | C32 | H27 | 179.9° | 180.0° |
| C35 | C33 | C32 | C31 | 180.0° | 180.0° |
| C35 | C33 | C32 | H27 | 0.0° | 0.0° |
| C35 | C33 | C34 | H28 | 0.1° | 0.0° |
| C32 | C33 | C35 | N01 | 125.2° | 78.7° |
| C33 | C32 | C31 | H27 | 180.0° | 180.0° |
| C33 | C32 | C31 | H26 | 179.9° | 179.9° |
| C32 | C33 | C34 | H28 | 180.0° | 179.7° |
| C32 | C31 | C30 | H25 | 180.0° | 180.0° |
| H1 | C13 | C12 | H14 | 0.1° | 0.2° |
| H4 | C20 | C38 | H33 | 78.9° | 55.1° |
| H4 | C20 | C38 | H34 | 161.2° | 65.0° |
| H5 | C20 | C38 | H33 | 40.6° | 64.9° |
| H5 | C20 | C38 | H34 | 79.2° | 175.0° |
| H9 | C04 | C05 | H10 | 0.2° | 0.2° |
| H10 | C05 | C06 | H11 | 0.1° | 0.1° |
| H13 | C11 | C12 | H14 | 0.0° | 0.0° |
| H15 | C16 | H16 | H17 | 119.9° | 120.0° |
| H18 | C18 | C19 | H20 | 155.1° | 55.0° |
| H18 | C18 | C19 | H21 | 34.6° | 65.0° |
| H19 | C18 | C19 | H20 | 85.0° | 65.0° |
| H19 | C18 | C19 | H21 | 154.6° | 175.0° |
| H23 | C27 | N02 | H42 | 94.9° | 63.9° |
| H24 | C27 | N02 | H42 | 145.0° | 176.1° |
| H25 | C30 | C31 | H26 | 0.0° | 0.0° |
| H26 | C31 | C32 | H27 | 0.1° | 0.0° |
| H29 | C36 | C37 | H31 | 112.5° | 54.9° |
| H29 | C36 | C37 | H32 | 7.5° | 65.0° |
| H29 | C36 | N02 | H42 | 74.2° | 176.1° |
| H30 | C36 | C37 | H31 | 128.1° | 65.1° |
| H30 | C36 | C37 | H32 | 111.9° | 175.0° |
| H30 | C36 | N02 | H42 | 45.2° | 63.9° |
| H31 | C37 | O47 | H45 | 60.0° | 60.0° |
| H32 | C37 | O47 | H45 | 60.0° | 60.0° |
| H35 | C39 | C40 | H37 | 98.2° | 1.7° |
| H36 | C39 | C40 | H37 | 22.6° | 122.8° |
| H37 | C40 | C41 | H38 | 1.2° | 100.8° |
| H37 | C40 | C41 | H39 | 122.0° | 22.3° |
| H37 | C40 | O48 | H46 | 55.7° | 57.9° |
| H38 | C41 | C42 | H40 | 16.4° | 37.3° |
| H38 | C41 | C42 | H41 | 105.2° | 85.8° |
| H39 | C41 | C42 | H40 | 137.2° | 160.6° |
| H39 | C41 | C42 | H41 | 15.6° | 37.5° |
