1RR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C5 | doub | 1.21Å | 1.26Å | |
| O9 | C5 | sing | 1.34Å | 1.24Å | |
| C50 | C47 | doub | 1.38Å | 1.38Å | Aromatic |
| C50 | C48 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C1 | sing | 1.51Å | 1.58Å | |
| C47 | C44 | sing | 1.38Å | 1.39Å | Aromatic |
| C48 | C45 | doub | 1.38Å | 1.39Å | Aromatic |
| C44 | C39 | doub | 1.39Å | 1.39Å | Aromatic |
| C45 | C39 | sing | 1.39Å | 1.40Å | Aromatic |
| C39 | C34 | sing | 1.48Å | 1.49Å | |
| C1 | C3 | sing | 1.53Å | 1.50Å | |
| C1 | N4 | sing | 1.47Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| N4 | C7 | sing | 1.35Å | 1.34Å | |
| C34 | N36 | doub | 1.32Å | 1.34Å | Aromatic |
| C34 | C29 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C2 | sing | 1.51Å | 1.49Å | |
| C6 | C10 | doub | 1.31Å | 1.30Å | |
| C7 | O12 | doub | 1.21Å | 1.23Å | |
| C7 | C11 | sing | 1.51Å | 1.53Å | |
| N36 | C32 | sing | 1.34Å | 1.38Å | Aromatic |
| C14 | C11 | sing | 1.55Å | 1.54Å | |
| C14 | C17 | sing | 1.55Å | 1.52Å | |
| C29 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | N13 | sing | 1.47Å | 1.47Å | |
| C32 | C37 | sing | 1.40Å | 1.42Å | Aromatic |
| C32 | C28 | doub | 1.42Å | 1.42Å | Aromatic |
| C23 | C28 | sing | 1.41Å | 1.42Å | Aromatic |
| C23 | O20 | sing | 1.36Å | 1.38Å | |
| C17 | O20 | sing | 1.43Å | 1.46Å | |
| C17 | C15 | sing | 1.55Å | 1.52Å | |
| C37 | C43 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C33 | sing | 1.40Å | 1.42Å | Aromatic |
| N13 | C15 | sing | 1.47Å | 1.46Å | |
| N13 | C16 | sing | 1.35Å | 1.35Å | |
| C43 | C38 | sing | 1.40Å | 1.39Å | Aromatic |
| C43 | O46 | sing | 1.36Å | 1.37Å | |
| C33 | C38 | doub | 1.36Å | 1.36Å | Aromatic |
| C49 | O46 | sing | 1.43Å | 1.43Å | |
| O19 | C16 | doub | 1.21Å | 1.22Å | |
| C16 | C18 | sing | 1.51Å | 1.57Å | |
| C25 | C22 | sing | 1.53Å | 1.53Å | |
| C18 | C22 | sing | 1.53Å | 1.56Å | |
| C18 | N21 | sing | 1.47Å | 1.45Å | |
| C27 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C26 | sing | 1.53Å | 1.53Å | |
| N21 | C24 | sing | 1.35Å | 1.36Å | |
| O31 | C24 | doub | 1.22Å | 1.24Å | |
| C24 | N30 | sing | 1.35Å | 1.36Å | |
| C40 | C35 | sing | 1.53Å | 1.53Å | |
| N30 | C35 | sing | 1.47Å | 1.48Å | |
| C35 | C41 | sing | 1.53Å | 1.52Å | |
| C35 | C42 | sing | 1.53Å | 1.53Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| O9 | H14 | sing | 0.97Å | 0.95Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| N21 | H19 | sing | 0.97Å | 1.00Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| C29 | H26 | sing | 1.08Å | 1.08Å | |
| N30 | H27 | sing | 0.97Å | 1.00Å | |
| C33 | H28 | sing | 1.08Å | 1.08Å | |
| C37 | H29 | sing | 1.08Å | 1.08Å | |
| C38 | H30 | sing | 1.08Å | 1.08Å | |
| C40 | H31 | sing | 1.09Å | 1.10Å | |
| C40 | H32 | sing | 1.09Å | 1.10Å | |
| C40 | H33 | sing | 1.09Å | 1.10Å | |
| C41 | H34 | sing | 1.09Å | 1.10Å | |
| C41 | H35 | sing | 1.09Å | 1.10Å | |
| C41 | H36 | sing | 1.09Å | 1.10Å | |
| C42 | H37 | sing | 1.09Å | 1.10Å | |
| C42 | H38 | sing | 1.09Å | 1.10Å | |
| C42 | H39 | sing | 1.09Å | 1.10Å | |
| C44 | H40 | sing | 1.08Å | 1.08Å | |
| C45 | H41 | sing | 1.08Å | 1.08Å | |
| C47 | H42 | sing | 1.08Å | 1.08Å | |
| C48 | H43 | sing | 1.08Å | 1.08Å | |
| C49 | H44 | sing | 1.09Å | 1.10Å | |
| C49 | H45 | sing | 1.09Å | 1.10Å | |
| C49 | H46 | sing | 1.09Å | 1.10Å | |
| C50 | H47 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C5 | O9 | 125.5° | 120.0° |
| O8 | C5 | C1 | 117.5° | 120.0° |
| O9 | C5 | C1 | 117.0° | 120.0° |
| C5 | O9 | H14 | 109.5° | 117.1° |
| C47 | C50 | C48 | 119.7° | 120.3° |
| C50 | C47 | C44 | 120.3° | 120.1° |
| C50 | C47 | H42 | 119.9° | 119.9° |
| C47 | C50 | H47 | 120.2° | 119.9° |
| C50 | C48 | C45 | 120.3° | 120.1° |
| C50 | C48 | H43 | 119.8° | 119.9° |
| C48 | C50 | H47 | 120.1° | 119.9° |
| C5 | C1 | C3 | 113.4° | 117.5° |
| C5 | C1 | N4 | 117.3° | 115.6° |
| C5 | C1 | C2 | 126.0° | 117.5° |
| C47 | C44 | C39 | 120.8° | 119.9° |
| C47 | C44 | H40 | 119.6° | 120.1° |
| C44 | C47 | H42 | 119.8° | 119.9° |
| C48 | C45 | C39 | 120.8° | 119.8° |
| C48 | C45 | H41 | 119.6° | 120.1° |
| C45 | C48 | H43 | 119.9° | 119.9° |
| C44 | C39 | C45 | 118.1° | 119.8° |
| C44 | C39 | C34 | 121.0° | 120.1° |
| C39 | C44 | H40 | 119.6° | 120.1° |
| C45 | C39 | C34 | 120.9° | 120.1° |
| C39 | C45 | H41 | 119.6° | 120.1° |
| C39 | C34 | N36 | 116.5° | 119.2° |
| C39 | C34 | C29 | 121.2° | 119.2° |
| C3 | C1 | N4 | 110.2° | 117.5° |
| C3 | C1 | C2 | 59.2° | 60.0° |
| C1 | C3 | C2 | 61.1° | 60.0° |
| C1 | C3 | H11 | 119.8° | 117.5° |
| C1 | C3 | H12 | 119.8° | 117.5° |
| N4 | C1 | C2 | 114.4° | 117.5° |
| C1 | N4 | C7 | 122.3° | 120.0° |
| C1 | N4 | H13 | 118.8° | 120.0° |
| C1 | C2 | C3 | 59.7° | 60.0° |
| C1 | C2 | C6 | 122.7° | 117.5° |
| C1 | C2 | H10 | 114.7° | 117.5° |
| C3 | C2 | C6 | 118.1° | 117.5° |
| C3 | C2 | H10 | 115.2° | 117.5° |
| C2 | C3 | H11 | 119.8° | 117.5° |
| C2 | C3 | H12 | 119.8° | 117.5° |
| N4 | C7 | O12 | 123.5° | 120.0° |
| N4 | C7 | C11 | 115.0° | 120.0° |
| C7 | N4 | H13 | 118.8° | 120.0° |
| N36 | C34 | C29 | 122.3° | 121.6° |
| C34 | N36 | C32 | 118.8° | 121.5° |
| C34 | C29 | C23 | 119.7° | 119.6° |
| C34 | C29 | H26 | 120.2° | 120.2° |
| C2 | C6 | C10 | 124.4° | 120.0° |
| C2 | C6 | H1 | 117.8° | 120.0° |
| C6 | C2 | H10 | 115.1° | 115.5° |
| C10 | C6 | H1 | 117.8° | 119.9° |
| C6 | C10 | H2 | 120.0° | 120.0° |
| C6 | C10 | H3 | 120.0° | 120.0° |
| O12 | C7 | C11 | 121.0° | 120.0° |
| C7 | C11 | C14 | 112.1° | 110.0° |
| C7 | C11 | N13 | 109.1° | 109.9° |
| C7 | C11 | H15 | 110.6° | 109.9° |
| N36 | C32 | C37 | 118.4° | 120.8° |
| N36 | C32 | C28 | 122.2° | 120.1° |
| C11 | C14 | C17 | 101.1° | 102.9° |
| C14 | C11 | N13 | 103.0° | 107.3° |
| C14 | C11 | H15 | 110.4° | 110.0° |
| C11 | C14 | H16 | 111.5° | 110.8° |
| C11 | C14 | H17 | 111.5° | 110.7° |
| C14 | C17 | O20 | 108.6° | 111.0° |
| C14 | C17 | C15 | 103.3° | 101.6° |
| C14 | C17 | H6 | 112.1° | 111.1° |
| C17 | C14 | H16 | 111.5° | 110.7° |
| C17 | C14 | H17 | 111.5° | 110.7° |
| C29 | C23 | C28 | 119.9° | 118.1° |
| C29 | C23 | O20 | 126.2° | 120.9° |
| C23 | C29 | H26 | 120.1° | 120.2° |
| C11 | N13 | C15 | 111.9° | 108.7° |
| C11 | N13 | C16 | 121.6° | 125.7° |
| N13 | C11 | H15 | 111.4° | 109.8° |
| C37 | C32 | C28 | 119.4° | 119.1° |
| C32 | C37 | C43 | 119.1° | 119.6° |
| C32 | C37 | H29 | 120.5° | 120.2° |
| C32 | C28 | C23 | 117.0° | 119.0° |
| C32 | C28 | C33 | 118.9° | 119.8° |
| C28 | C23 | O20 | 113.9° | 120.9° |
| C23 | C28 | C33 | 123.9° | 121.1° |
| C23 | O20 | C17 | 122.6° | 117.0° |
| O20 | C17 | C15 | 107.2° | 111.0° |
| O20 | C17 | H6 | 113.0° | 110.9° |
| C17 | C15 | N13 | 102.0° | 104.9° |
| C17 | C15 | H4 | 111.3° | 110.4° |
| C17 | C15 | H5 | 111.3° | 110.4° |
| C15 | C17 | H6 | 112.1° | 111.0° |
| C37 | C43 | C38 | 121.8° | 120.7° |
| C37 | C43 | O46 | 125.8° | 119.7° |
| C43 | C37 | H29 | 120.4° | 120.2° |
| C28 | C33 | C38 | 120.6° | 119.9° |
| C28 | C33 | H28 | 119.7° | 120.0° |
| C15 | N13 | C16 | 126.6° | 125.6° |
| N13 | C15 | H4 | 111.3° | 110.4° |
| N13 | C15 | H5 | 111.3° | 110.3° |
| N13 | C16 | O19 | 122.2° | 120.0° |
| N13 | C16 | C18 | 118.4° | 120.0° |
| C38 | C43 | O46 | 112.4° | 119.6° |
| C43 | C38 | C33 | 120.2° | 120.8° |
| C43 | C38 | H30 | 119.9° | 119.6° |
| C43 | O46 | C49 | 118.4° | 117.0° |
| C38 | C33 | H28 | 119.7° | 120.1° |
| C33 | C38 | H30 | 119.9° | 119.6° |
| O46 | C49 | H44 | 109.5° | 109.5° |
| O46 | C49 | H45 | 109.4° | 109.5° |
| O46 | C49 | H46 | 109.5° | 109.4° |
| O19 | C16 | C18 | 119.4° | 120.0° |
| C16 | C18 | C22 | 113.2° | 109.5° |
| C16 | C18 | N21 | 102.1° | 109.5° |
| C16 | C18 | H18 | 107.8° | 109.5° |
| C25 | C22 | C18 | 110.1° | 109.5° |
| C25 | C22 | C27 | 108.5° | 109.5° |
| C25 | C22 | C26 | 108.5° | 109.5° |
| C22 | C25 | H20 | 109.5° | 109.5° |
| C22 | C25 | H21 | 109.5° | 109.5° |
| C22 | C25 | H22 | 109.5° | 109.5° |
| C22 | C18 | N21 | 116.3° | 109.4° |
| C18 | C22 | C27 | 112.1° | 109.4° |
| C18 | C22 | C26 | 109.1° | 109.5° |
| C22 | C18 | H18 | 107.9° | 109.5° |
| C18 | N21 | C24 | 122.1° | 120.0° |
| N21 | C18 | H18 | 109.3° | 109.5° |
| C18 | N21 | H19 | 118.9° | 119.9° |
| C27 | C22 | C26 | 108.6° | 109.5° |
| C22 | C27 | H23 | 109.5° | 109.5° |
| C22 | C27 | H24 | 109.5° | 109.4° |
| C22 | C27 | H25 | 109.4° | 109.5° |
| C22 | C26 | H7 | 109.5° | 109.5° |
| C22 | C26 | H8 | 109.5° | 109.4° |
| C22 | C26 | H9 | 109.5° | 109.5° |
| N21 | C24 | O31 | 123.8° | 120.0° |
| N21 | C24 | N30 | 111.0° | 120.0° |
| C24 | N21 | H19 | 119.0° | 120.0° |
| O31 | C24 | N30 | 125.2° | 120.0° |
| C24 | N30 | C35 | 126.8° | 120.0° |
| C24 | N30 | H27 | 116.6° | 120.0° |
| C40 | C35 | N30 | 110.9° | 109.5° |
| C40 | C35 | C41 | 109.9° | 109.5° |
| C40 | C35 | C42 | 109.8° | 109.5° |
| C35 | C40 | H31 | 109.5° | 109.5° |
| C35 | C40 | H32 | 109.4° | 109.5° |
| C35 | C40 | H33 | 109.5° | 109.4° |
| N30 | C35 | C41 | 106.2° | 109.5° |
| N30 | C35 | C42 | 110.4° | 109.5° |
| C35 | N30 | H27 | 116.6° | 119.9° |
| C41 | C35 | C42 | 109.7° | 109.5° |
| C35 | C41 | H34 | 109.5° | 109.5° |
| C35 | C41 | H35 | 109.4° | 109.5° |
| C35 | C41 | H36 | 109.5° | 109.5° |
| C35 | C42 | H37 | 109.5° | 109.4° |
| C35 | C42 | H38 | 109.4° | 109.5° |
| C35 | C42 | H39 | 109.4° | 109.5° |
| H2 | C10 | H3 | 120.0° | 120.0° |
| H4 | C15 | H5 | 109.5° | 110.3° |
| H7 | C26 | H8 | 109.4° | 109.4° |
| H7 | C26 | H9 | 109.4° | 109.5° |
| H8 | C26 | H9 | 109.5° | 109.4° |
| H11 | C3 | H12 | 109.5° | 115.6° |
| H16 | C14 | H17 | 109.5° | 110.8° |
| H20 | C25 | H21 | 109.5° | 109.5° |
| H20 | C25 | H22 | 109.4° | 109.4° |
| H21 | C25 | H22 | 109.5° | 109.5° |
| H23 | C27 | H24 | 109.4° | 109.4° |
| H23 | C27 | H25 | 109.5° | 109.5° |
| H24 | C27 | H25 | 109.5° | 109.5° |
| H31 | C40 | H32 | 109.5° | 109.5° |
| H31 | C40 | H33 | 109.4° | 109.5° |
| H32 | C40 | H33 | 109.5° | 109.5° |
| H34 | C41 | H35 | 109.5° | 109.5° |
| H34 | C41 | H36 | 109.5° | 109.4° |
| H35 | C41 | H36 | 109.5° | 109.4° |
| H37 | C42 | H38 | 109.5° | 109.5° |
| H37 | C42 | H39 | 109.5° | 109.5° |
| H38 | C42 | H39 | 109.5° | 109.5° |
| H44 | C49 | H45 | 109.5° | 109.5° |
| H44 | C49 | H46 | 109.5° | 109.5° |
| H45 | C49 | H46 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C5 | O9 | C1 | 178.5° | 180.0° |
| O8 | C5 | C1 | C3 | 33.7° | 21.3° |
| O8 | C5 | C1 | N4 | 164.0° | 166.9° |
| O8 | C5 | C1 | C2 | 34.2° | 47.3° |
| O8 | C5 | O9 | H14 | 0.0° | 0.0° |
| O9 | C5 | C1 | C3 | 144.9° | 158.7° |
| O9 | C5 | C1 | N4 | 14.6° | 13.1° |
| O9 | C5 | C1 | C2 | 147.1° | 132.7° |
| C47 | C50 | C48 | H47 | 180.0° | 179.8° |
| C50 | C47 | C44 | H42 | 180.0° | 180.0° |
| C47 | C50 | C48 | C45 | 0.5° | 0.3° |
| C50 | C47 | C44 | C39 | 1.2° | 0.0° |
| C50 | C47 | C44 | H40 | 178.8° | 179.9° |
| C47 | C50 | C48 | H43 | 179.5° | 179.7° |
| C48 | C50 | C47 | C44 | 0.0° | 0.3° |
| C50 | C48 | C45 | H43 | 180.0° | 180.0° |
| C50 | C48 | C45 | C39 | 0.2° | 0.0° |
| C50 | C48 | C45 | H41 | 179.8° | 180.0° |
| C48 | C50 | C47 | H42 | 180.0° | 179.8° |
| C5 | C1 | C3 | N4 | 133.8° | 144.9° |
| C5 | C1 | C3 | C2 | 119.2° | 107.5° |
| C5 | C1 | N4 | C2 | 163.8° | 145.7° |
| C5 | C1 | N4 | C7 | 76.9° | 87.9° |
| C5 | C1 | C2 | C6 | 7.9° | 0.1° |
| C5 | C1 | C2 | H10 | 156.2° | 145.1° |
| C5 | C1 | C3 | H11 | 131.1° | 145.0° |
| C5 | C1 | C3 | H12 | 9.4° | 0.1° |
| C5 | C1 | N4 | H13 | 103.1° | 92.1° |
| C1 | C5 | O9 | H14 | 178.5° | 180.0° |
| C47 | C44 | C39 | H40 | 180.0° | 179.9° |
| C47 | C44 | C39 | C45 | 1.9° | 0.3° |
| C47 | C44 | C39 | C34 | 178.1° | 180.0° |
| C44 | C47 | C50 | H47 | 180.0° | 180.0° |
| C48 | C45 | C39 | C44 | 1.4° | 0.3° |
| C48 | C45 | C39 | H41 | 180.0° | 180.0° |
| C48 | C45 | C39 | C34 | 178.6° | 180.0° |
| C45 | C48 | C50 | H47 | 179.5° | 180.0° |
| C44 | C39 | C45 | C34 | 180.0° | 179.7° |
| C44 | C39 | C34 | N36 | 4.5° | 0.0° |
| C44 | C39 | C34 | C29 | 176.7° | 179.6° |
| C44 | C39 | C45 | H41 | 178.6° | 179.7° |
| C39 | C44 | C47 | H42 | 178.8° | 180.0° |
| C45 | C39 | C34 | N36 | 175.4° | 179.7° |
| C45 | C39 | C34 | C29 | 3.3° | 0.1° |
| C45 | C39 | C44 | H40 | 178.1° | 179.8° |
| C39 | C45 | C48 | H43 | 179.8° | 180.0° |
| C39 | C34 | N36 | C29 | 178.7° | 179.6° |
| C39 | C34 | N36 | C32 | 178.3° | 180.0° |
| C39 | C34 | C29 | C23 | 179.1° | 180.0° |
| C39 | C34 | C29 | H26 | 0.9° | 0.1° |
| C34 | C39 | C44 | H40 | 1.9° | 0.1° |
| C34 | C39 | C45 | H41 | 1.4° | 0.0° |
| C3 | C1 | N4 | C2 | 64.4° | 68.6° |
| C1 | C3 | C2 | H11 | 109.8° | 107.5° |
| C1 | C3 | C2 | H12 | 109.8° | 107.5° |
| C3 | C1 | N4 | C7 | 151.3° | 57.7° |
| C1 | C3 | C2 | C6 | 113.4° | 107.5° |
| C3 | C1 | C2 | H10 | 105.9° | 107.4° |
| C1 | C3 | H11 | H12 | 144.1° | 145.7° |
| C3 | C1 | N4 | H13 | 28.7° | 122.3° |
| C1 | N4 | C7 | H13 | 180.0° | 180.0° |
| N4 | C1 | C2 | C6 | 154.3° | 145.0° |
| C1 | N4 | C7 | O12 | 0.5° | 4.7° |
| C1 | N4 | C7 | C11 | 171.4° | 175.3° |
| N4 | C1 | C2 | H10 | 6.0° | 0.0° |
| N4 | C1 | C3 | H11 | 2.7° | 0.0° |
| N4 | C1 | C3 | H12 | 143.2° | 145.0° |
| C2 | C1 | N4 | C7 | 86.9° | 126.4° |
| C1 | C2 | C6 | H10 | 148.2° | 145.7° |
| C1 | C2 | C6 | C10 | 151.2° | 120.0° |
| C1 | C2 | C6 | H1 | 28.8° | 60.0° |
| C2 | C1 | N4 | H13 | 93.1° | 53.7° |
| C3 | C2 | C6 | H10 | 141.5° | 145.6° |
| C3 | C2 | C6 | C10 | 138.5° | 171.4° |
| C3 | C2 | C6 | H1 | 41.5° | 8.7° |
| C2 | C3 | H11 | H12 | 144.2° | 145.7° |
| N4 | C7 | O12 | C11 | 171.4° | 180.0° |
| N4 | C7 | C11 | C14 | 125.5° | 62.2° |
| N4 | C7 | C11 | N13 | 121.1° | 180.0° |
| N4 | C7 | C11 | H15 | 1.8° | 59.0° |
| N36 | C34 | C29 | C23 | 2.2° | 0.4° |
| C34 | N36 | C32 | C37 | 173.8° | 180.0° |
| C34 | N36 | C32 | C28 | 3.0° | 0.1° |
| N36 | C34 | C29 | H26 | 177.8° | 179.7° |
| C29 | C34 | N36 | C32 | 0.4° | 0.4° |
| C34 | C29 | C23 | H26 | 180.0° | 180.0° |
| C34 | C29 | C23 | C28 | 2.3° | 0.0° |
| C34 | C29 | C23 | O20 | 177.7° | 180.0° |
| C2 | C6 | C10 | H1 | 180.0° | 180.0° |
| C2 | C6 | C10 | H2 | 180.0° | 0.0° |
| C2 | C6 | C10 | H3 | 0.0° | 180.0° |
| C6 | C2 | C3 | H11 | 136.8° | 145.0° |
| C6 | C2 | C3 | H12 | 3.7° | 0.0° |
| C6 | C10 | H2 | H3 | 180.0° | 180.0° |
| C10 | C6 | C2 | H10 | 3.0° | 25.7° |
| O12 | C7 | C11 | C14 | 62.5° | 117.8° |
| O12 | C7 | C11 | N13 | 51.0° | 0.0° |
| O12 | C7 | N4 | H13 | 179.6° | 175.3° |
| O12 | C7 | C11 | H15 | 173.8° | 121.0° |
| C7 | C11 | C14 | N13 | 117.2° | 119.5° |
| C7 | C11 | C14 | H15 | 123.8° | 121.1° |
| C7 | C11 | C14 | C17 | 150.7° | 97.2° |
| C7 | C11 | N13 | H15 | 122.4° | 121.0° |
| C7 | C11 | N13 | C15 | 131.2° | 120.5° |
| C7 | C11 | N13 | C16 | 47.2° | 59.4° |
| C11 | C7 | N4 | H13 | 8.6° | 4.7° |
| C7 | C11 | C14 | H16 | 32.1° | 144.4° |
| C7 | C11 | C14 | H17 | 90.6° | 21.1° |
| N36 | C32 | C37 | C28 | 176.9° | 179.9° |
| N36 | C32 | C28 | C23 | 2.9° | 0.2° |
| N36 | C32 | C37 | C43 | 177.7° | 180.0° |
| N36 | C32 | C28 | C33 | 178.8° | 180.0° |
| N36 | C32 | C37 | H29 | 2.3° | 0.1° |
| C11 | C14 | C17 | H16 | 118.6° | 118.4° |
| C11 | C14 | C17 | H17 | 118.6° | 118.3° |
| C14 | C11 | N13 | H15 | 118.3° | 119.5° |
| C11 | C14 | C17 | O20 | 70.1° | 153.5° |
| C11 | C14 | C17 | C15 | 43.4° | 35.5° |
| C14 | C11 | N13 | C15 | 11.9° | 1.0° |
| C14 | C11 | N13 | C16 | 166.5° | 178.9° |
| C11 | C14 | C17 | H6 | 164.3° | 82.6° |
| C11 | C14 | H16 | H17 | 123.9° | 123.2° |
| C17 | C14 | C11 | N13 | 33.6° | 22.2° |
| C14 | C17 | O20 | C23 | 94.4° | 156.3° |
| C14 | C17 | O20 | C15 | 111.0° | 112.2° |
| C14 | C17 | O20 | H6 | 125.1° | 124.0° |
| C14 | C17 | C15 | H6 | 120.9° | 118.1° |
| C14 | C17 | C15 | N13 | 36.0° | 37.0° |
| C14 | C17 | C15 | H4 | 82.8° | 155.9° |
| C14 | C17 | C15 | H5 | 154.8° | 81.9° |
| C17 | C14 | C11 | H15 | 85.5° | 141.6° |
| C17 | C14 | H16 | H17 | 123.9° | 123.2° |
| C29 | C23 | C28 | C32 | 0.2° | 0.2° |
| C29 | C23 | C28 | O20 | 180.0° | 180.0° |
| C29 | C23 | O20 | C17 | 0.0° | 0.0° |
| C29 | C23 | C28 | C33 | 175.9° | 180.0° |
| C11 | N13 | C15 | C17 | 14.8° | 24.1° |
| C11 | N13 | C15 | C16 | 178.3° | 179.9° |
| C11 | N13 | C16 | O19 | 2.1° | 5.1° |
| C11 | N13 | C16 | C18 | 178.6° | 174.9° |
| C11 | N13 | C15 | H4 | 104.0° | 143.0° |
| C11 | N13 | C15 | H5 | 133.6° | 94.9° |
| N13 | C11 | C14 | H16 | 85.1° | 96.1° |
| N13 | C11 | C14 | H17 | 152.2° | 140.6° |
| C37 | C32 | C28 | C23 | 173.9° | 179.7° |
| C32 | C37 | C43 | H29 | 180.0° | 180.0° |
| C37 | C32 | C28 | C33 | 2.0° | 0.0° |
| C32 | C37 | C43 | C38 | 0.5° | 0.3° |
| C32 | C37 | C43 | O46 | 179.8° | 180.0° |
| C32 | C28 | C23 | C33 | 175.7° | 179.7° |
| C32 | C28 | C23 | O20 | 179.9° | 179.7° |
| C28 | C32 | C37 | C43 | 0.8° | 0.0° |
| C32 | C28 | C33 | C38 | 2.0° | 0.3° |
| C32 | C28 | C33 | H28 | 178.0° | 179.8° |
| C28 | C32 | C37 | H29 | 179.2° | 180.0° |
| C28 | C23 | O20 | C17 | 180.0° | 180.0° |
| C23 | C28 | C33 | C38 | 173.7° | 180.0° |
| C28 | C23 | C29 | H26 | 177.7° | 180.0° |
| C23 | C28 | C33 | H28 | 6.3° | 0.0° |
| C23 | O20 | C17 | C15 | 154.6° | 91.5° |
| O20 | C23 | C28 | C33 | 4.2° | 0.0° |
| C23 | O20 | C17 | H6 | 30.6° | 32.4° |
| O20 | C23 | C29 | H26 | 2.3° | 0.0° |
| O20 | C17 | C15 | H6 | 124.5° | 123.8° |
| O20 | C17 | C15 | N13 | 78.6° | 155.0° |
| O20 | C17 | C15 | H4 | 162.6° | 86.1° |
| O20 | C17 | C15 | H5 | 40.2° | 36.2° |
| O20 | C17 | C14 | H16 | 171.3° | 35.1° |
| O20 | C17 | C14 | H17 | 48.5° | 88.2° |
| C17 | C15 | N13 | H4 | 118.8° | 118.9° |
| C17 | C15 | N13 | H5 | 118.8° | 119.0° |
| C17 | C15 | N13 | C16 | 166.9° | 155.9° |
| C17 | C15 | H4 | H5 | 123.4° | 122.3° |
| C15 | C17 | C14 | H16 | 75.2° | 82.9° |
| C15 | C17 | C14 | H17 | 162.0° | 153.8° |
| C37 | C43 | C38 | O46 | 179.7° | 179.7° |
| C37 | C43 | C38 | C33 | 0.5° | 0.6° |
| C37 | C43 | O46 | C49 | 1.0° | 180.0° |
| C37 | C43 | C38 | H30 | 179.4° | 180.0° |
| C28 | C33 | C38 | C43 | 0.7° | 0.6° |
| C28 | C33 | C38 | H28 | 180.0° | 180.0° |
| C28 | C33 | C38 | H30 | 179.3° | 180.0° |
| C15 | N13 | C16 | O19 | 179.8° | 175.0° |
| C15 | N13 | C16 | C18 | 0.4° | 5.0° |
| N13 | C15 | H4 | H5 | 123.5° | 122.1° |
| N13 | C15 | C17 | H6 | 156.9° | 81.2° |
| C15 | N13 | C11 | H15 | 106.4° | 118.5° |
| N13 | C16 | O19 | C18 | 179.3° | 180.0° |
| N13 | C16 | C18 | C22 | 117.4° | 94.6° |
| N13 | C16 | C18 | N21 | 116.9° | 145.4° |
| C16 | N13 | C15 | H4 | 74.3° | 36.9° |
| C16 | N13 | C15 | H5 | 48.1° | 85.2° |
| C16 | N13 | C11 | H15 | 75.2° | 61.6° |
| N13 | C16 | C18 | H18 | 1.9° | 25.4° |
| C43 | C38 | C33 | H30 | 180.0° | 179.4° |
| C38 | C43 | O46 | C49 | 179.3° | 0.3° |
| C43 | C38 | C33 | H28 | 179.3° | 179.5° |
| C38 | C43 | C37 | H29 | 179.5° | 179.7° |
| O46 | C43 | C38 | C33 | 179.7° | 179.7° |
| O46 | C43 | C37 | H29 | 0.2° | 0.0° |
| O46 | C43 | C38 | H30 | 0.3° | 0.3° |
| C43 | O46 | C49 | H44 | 180.0° | 180.0° |
| C43 | O46 | C49 | H45 | 60.0° | 60.0° |
| C43 | O46 | C49 | H46 | 60.0° | 60.0° |
| O46 | C49 | H44 | H45 | 120.0° | 120.0° |
| O46 | C49 | H44 | H46 | 120.0° | 120.0° |
| O46 | C49 | H45 | H46 | 120.0° | 120.0° |
| O19 | C16 | C18 | C22 | 63.3° | 85.4° |
| O19 | C16 | C18 | N21 | 62.5° | 34.5° |
| O19 | C16 | C18 | H18 | 177.5° | 154.6° |
| C16 | C18 | C22 | C25 | 53.7° | 176.0° |
| C16 | C18 | C22 | N21 | 117.7° | 120.0° |
| C16 | C18 | C22 | H18 | 119.2° | 120.0° |
| C16 | C18 | N21 | H18 | 113.9° | 120.1° |
| C16 | C18 | C22 | C27 | 67.1° | 56.1° |
| C16 | C18 | C22 | C26 | 172.7° | 63.9° |
| C16 | C18 | N21 | C24 | 97.6° | 155.0° |
| C16 | C18 | N21 | H19 | 82.4° | 25.0° |
| C25 | C22 | C18 | C27 | 120.8° | 120.0° |
| C25 | C22 | C18 | C26 | 118.9° | 120.0° |
| C25 | C22 | C18 | N21 | 171.5° | 64.0° |
| C25 | C22 | C27 | C26 | 117.7° | 120.1° |
| C25 | C22 | C26 | H7 | 180.0° | 179.9° |
| C25 | C22 | C26 | H8 | 60.0° | 60.0° |
| C25 | C22 | C26 | H9 | 60.0° | 60.0° |
| C25 | C22 | C18 | H18 | 65.4° | 56.0° |
| C22 | C25 | H20 | H21 | 120.0° | 120.0° |
| C22 | C25 | H20 | H22 | 120.0° | 120.0° |
| C22 | C25 | H21 | H22 | 120.0° | 120.0° |
| C25 | C22 | C27 | H23 | 180.0° | 55.6° |
| C25 | C22 | C27 | H24 | 60.0° | 64.3° |
| C25 | C22 | C27 | H25 | 60.0° | 175.7° |
| C22 | C18 | N21 | H18 | 122.4° | 119.9° |
| C18 | C22 | C27 | C26 | 120.6° | 120.0° |
| C22 | C18 | N21 | C24 | 138.7° | 85.0° |
| C18 | C22 | C26 | H7 | 60.1° | 60.0° |
| C18 | C22 | C26 | H8 | 179.9° | 180.0° |
| C18 | C22 | C26 | H9 | 59.9° | 60.1° |
| C22 | C18 | N21 | H19 | 41.3° | 95.0° |
| C18 | C22 | C25 | H20 | 180.0° | 60.0° |
| C18 | C22 | C25 | H21 | 60.0° | 180.0° |
| C18 | C22 | C25 | H22 | 60.0° | 60.0° |
| C18 | C22 | C27 | H23 | 58.2° | 64.3° |
| C18 | C22 | C27 | H24 | 61.7° | 175.7° |
| C18 | C22 | C27 | H25 | 178.3° | 55.8° |
| N21 | C18 | C22 | C27 | 50.7° | 176.1° |
| N21 | C18 | C22 | C26 | 69.6° | 56.1° |
| C18 | N21 | C24 | H19 | 180.0° | 179.9° |
| C18 | N21 | C24 | O31 | 7.0° | 0.2° |
| C18 | N21 | C24 | N30 | 176.7° | 180.0° |
| C27 | C22 | C26 | H7 | 62.3° | 59.9° |
| C27 | C22 | C26 | H8 | 57.7° | 60.0° |
| C27 | C22 | C26 | H9 | 177.7° | 180.0° |
| C27 | C22 | C18 | H18 | 173.8° | 64.0° |
| C27 | C22 | C25 | H20 | 57.1° | 179.9° |
| C27 | C22 | C25 | H21 | 63.0° | 60.1° |
| C27 | C22 | C25 | H22 | 177.0° | 60.0° |
| C22 | C27 | H23 | H24 | 120.0° | 119.9° |
| C22 | C27 | H23 | H25 | 120.0° | 120.1° |
| C22 | C27 | H24 | H25 | 120.0° | 120.0° |
| C22 | C26 | H7 | H8 | 120.0° | 120.0° |
| C22 | C26 | H7 | H9 | 120.0° | 120.1° |
| C22 | C26 | H8 | H9 | 120.0° | 120.0° |
| C26 | C22 | C18 | H18 | 53.5° | 176.0° |
| C26 | C22 | C25 | H20 | 60.7° | 60.0° |
| C26 | C22 | C25 | H21 | 179.3° | 60.0° |
| C26 | C22 | C25 | H22 | 59.3° | 180.0° |
| C26 | C22 | C27 | H23 | 62.3° | 175.7° |
| C26 | C22 | C27 | H24 | 177.7° | 55.7° |
| C26 | C22 | C27 | H25 | 57.7° | 64.2° |
| N21 | C24 | O31 | N30 | 175.7° | 179.8° |
| N21 | C24 | N30 | C35 | 178.8° | 179.8° |
| C24 | N21 | C18 | H18 | 16.3° | 35.0° |
| N21 | C24 | N30 | H27 | 1.3° | 0.2° |
| O31 | C24 | N30 | C35 | 5.0° | 0.0° |
| O31 | C24 | N21 | H19 | 173.0° | 179.7° |
| O31 | C24 | N30 | H27 | 174.9° | 180.0° |
| C24 | N30 | C35 | C40 | 57.5° | 60.0° |
| C24 | N30 | C35 | H27 | 180.0° | 180.0° |
| C24 | N30 | C35 | C41 | 176.8° | 60.0° |
| C24 | N30 | C35 | C42 | 64.4° | 180.0° |
| N30 | C24 | N21 | H19 | 3.3° | 0.1° |
| C40 | C35 | N30 | C41 | 119.3° | 120.0° |
| C40 | C35 | N30 | C42 | 121.9° | 120.0° |
| C40 | C35 | C41 | C42 | 120.7° | 120.0° |
| C40 | C35 | N30 | H27 | 122.5° | 120.0° |
| C35 | C40 | H31 | H32 | 120.0° | 120.0° |
| C35 | C40 | H31 | H33 | 120.0° | 119.9° |
| C35 | C40 | H32 | H33 | 120.0° | 119.9° |
| C40 | C35 | C41 | H34 | 180.0° | 180.0° |
| C40 | C35 | C41 | H35 | 60.0° | 60.0° |
| C40 | C35 | C41 | H36 | 60.0° | 60.0° |
| C40 | C35 | C42 | H37 | 180.0° | 60.0° |
| C40 | C35 | C42 | H38 | 60.0° | 60.0° |
| C40 | C35 | C42 | H39 | 60.0° | 180.0° |
| N30 | C35 | C41 | C42 | 119.3° | 120.0° |
| N30 | C35 | C40 | H31 | 180.0° | 60.0° |
| N30 | C35 | C40 | H32 | 60.0° | 180.0° |
| N30 | C35 | C40 | H33 | 60.0° | 60.0° |
| N30 | C35 | C41 | H34 | 60.0° | 60.0° |
| N30 | C35 | C41 | H35 | 180.0° | 180.0° |
| N30 | C35 | C41 | H36 | 60.0° | 60.0° |
| N30 | C35 | C42 | H37 | 57.4° | 60.0° |
| N30 | C35 | C42 | H38 | 62.6° | 180.0° |
| N30 | C35 | C42 | H39 | 177.4° | 60.0° |
| C41 | C35 | N30 | H27 | 3.2° | 120.0° |
| C41 | C35 | C40 | H31 | 62.9° | 60.0° |
| C41 | C35 | C40 | H32 | 177.1° | 60.1° |
| C41 | C35 | C40 | H33 | 57.1° | 180.0° |
| C35 | C41 | H34 | H35 | 120.0° | 120.0° |
| C35 | C41 | H34 | H36 | 120.0° | 120.1° |
| C35 | C41 | H35 | H36 | 120.0° | 120.0° |
| C41 | C35 | C42 | H37 | 59.2° | 180.0° |
| C41 | C35 | C42 | H38 | 179.2° | 60.0° |
| C41 | C35 | C42 | H39 | 60.8° | 60.0° |
| C42 | C35 | N30 | H27 | 115.6° | 0.0° |
| C42 | C35 | C40 | H31 | 57.8° | 180.0° |
| C42 | C35 | C40 | H32 | 62.2° | 59.9° |
| C42 | C35 | C40 | H33 | 177.8° | 60.0° |
| C42 | C35 | C41 | H34 | 59.3° | 60.0° |
| C42 | C35 | C41 | H35 | 60.8° | 60.0° |
| C42 | C35 | C41 | H36 | 179.3° | 180.0° |
| C35 | C42 | H37 | H38 | 120.0° | 120.0° |
| C35 | C42 | H37 | H39 | 120.0° | 120.0° |
| C35 | C42 | H38 | H39 | 120.0° | 120.0° |
| H1 | C6 | C10 | H2 | 0.0° | 180.0° |
| H1 | C6 | C10 | H3 | 180.0° | 0.0° |
| H1 | C6 | C2 | H10 | 177.0° | 154.3° |
| H4 | C15 | C17 | H6 | 38.1° | 37.7° |
| H5 | C15 | C17 | H6 | 84.3° | 159.9° |
| H6 | C17 | C14 | H16 | 45.6° | 159.0° |
| H6 | C17 | C14 | H17 | 77.1° | 35.7° |
| H7 | C26 | H8 | H9 | 120.0° | 120.0° |
| H10 | C2 | C3 | H11 | 4.7° | 0.1° |
| H10 | C2 | C3 | H12 | 145.2° | 145.0° |
| H15 | C11 | C14 | H16 | 155.9° | 23.3° |
| H15 | C11 | C14 | H17 | 33.2° | 100.0° |
| H18 | C18 | N21 | H19 | 163.7° | 145.1° |
| H20 | C25 | H21 | H22 | 119.9° | 120.0° |
| H23 | C27 | H24 | H25 | 120.0° | 120.0° |
| H28 | C33 | C38 | H30 | 0.7° | 0.0° |
| H31 | C40 | H32 | H33 | 120.0° | 120.0° |
| H34 | C41 | H35 | H36 | 120.0° | 119.9° |
| H37 | C42 | H38 | H39 | 120.0° | 120.0° |
| H40 | C44 | C47 | H42 | 1.2° | 0.0° |
| H41 | C45 | C48 | H43 | 0.2° | 0.0° |
| H42 | C47 | C50 | H47 | 0.0° | 0.0° |
| H43 | C48 | C50 | H47 | 0.5° | 0.0° |
| H44 | C49 | H45 | H46 | 120.0° | 120.0° |
