2R9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| C1 | C7 | sing | 1.51Å | 1.53Å | |
| C1 | N5 | sing | 1.47Å | 1.44Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| C3 | C4 | sing | 1.55Å | 1.53Å | |
| C3 | O6 | sing | 1.43Å | 1.45Å | |
| C7 | O8 | doub | 1.21Å | 1.23Å | |
| C7 | N9 | sing | 1.35Å | 1.35Å | |
| C10 | C15 | doub | 1.41Å | 1.42Å | Aromatic |
| C10 | O6 | sing | 1.36Å | 1.37Å | |
| C10 | N11 | sing | 1.32Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.45Å | Aromatic |
| C12 | N11 | doub | 1.33Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.41Å | 1.43Å | Aromatic |
| C13 | O49 | sing | 1.36Å | 1.40Å | |
| C14 | C15 | sing | 1.42Å | 1.52Å | Aromatic |
| C14 | C30 | sing | 1.40Å | 1.46Å | Aromatic |
| C15 | C33 | sing | 1.40Å | 1.43Å | Aromatic |
| C16 | C19 | sing | 1.51Å | 1.50Å | |
| C16 | N9 | sing | 1.47Å | 1.42Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.54Å | |
| C19 | N23 | sing | 1.35Å | 1.36Å | |
| C19 | O22 | doub | 1.21Å | 1.22Å | |
| C20 | C21 | doub | 1.31Å | 1.35Å | |
| C20 | C17 | sing | 1.51Å | 1.48Å | |
| N23 | S24 | sing | 1.66Å | 1.67Å | |
| C27 | S24 | sing | 1.81Å | 1.83Å | |
| C27 | C28 | sing | 1.53Å | 1.59Å | |
| C27 | C29 | sing | 1.53Å | 1.59Å | |
| C30 | C31 | doub | 1.36Å | 1.46Å | Aromatic |
| C31 | C32 | sing | 1.39Å | 1.44Å | Aromatic |
| C32 | C33 | doub | 1.36Å | 1.45Å | Aromatic |
| C32 | CL1 | sing | 1.74Å | 1.71Å | |
| C34 | N5 | sing | 1.35Å | 1.36Å | |
| C34 | O35 | doub | 1.21Å | 1.22Å | |
| C34 | C36 | sing | 1.51Å | 1.53Å | |
| C4 | N5 | sing | 1.47Å | 1.49Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| S24 | O25 | doub | 1.42Å | 1.46Å | |
| S24 | O26 | doub | 1.42Å | 1.43Å | |
| C28 | C29 | sing | 1.53Å | 1.18Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C36 | N41 | sing | 1.46Å | 1.46Å | |
| C37 | C38 | sing | 1.53Å | 1.58Å | |
| C37 | C39 | sing | 1.53Å | 1.58Å | |
| C37 | C40 | sing | 1.53Å | 1.58Å | |
| N41 | C42 | sing | 1.35Å | 1.36Å | |
| C42 | O43 | doub | 1.21Å | 1.20Å | |
| C42 | O44 | sing | 1.35Å | 1.34Å | |
| O44 | C45 | sing | 1.45Å | 1.43Å | |
| C45 | C46 | sing | 1.53Å | 1.56Å | |
| C45 | C47 | sing | 1.53Å | 1.56Å | |
| C45 | C48 | sing | 1.53Å | 1.54Å | |
| O49 | C50 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| N23 | H9 | sing | 0.97Å | 1.00Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C30 | H11 | sing | 1.08Å | 1.08Å | |
| C31 | H12 | sing | 1.08Å | 1.08Å | |
| C33 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| N9 | H16 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C36 | H24 | sing | 1.09Å | 1.10Å | |
| C38 | H25 | sing | 1.09Å | 1.10Å | |
| C38 | H26 | sing | 1.09Å | 1.10Å | |
| C38 | H27 | sing | 1.09Å | 1.10Å | |
| C39 | H28 | sing | 1.09Å | 1.10Å | |
| C39 | H29 | sing | 1.09Å | 1.10Å | |
| C39 | H30 | sing | 1.09Å | 1.10Å | |
| C40 | H31 | sing | 1.09Å | 1.10Å | |
| C40 | H32 | sing | 1.09Å | 1.10Å | |
| C40 | H33 | sing | 1.09Å | 1.10Å | |
| N41 | H34 | sing | 0.97Å | 1.00Å | |
| C46 | H35 | sing | 1.09Å | 1.10Å | |
| C46 | H36 | sing | 1.09Å | 1.10Å | |
| C46 | H37 | sing | 1.09Å | 1.10Å | |
| C47 | H38 | sing | 1.09Å | 1.10Å | |
| C47 | H39 | sing | 1.09Å | 1.10Å | |
| C47 | H40 | sing | 1.09Å | 1.10Å | |
| C48 | H41 | sing | 1.09Å | 1.10Å | |
| C48 | H42 | sing | 1.09Å | 1.10Å | |
| C48 | H43 | sing | 1.09Å | 1.10Å | |
| C50 | H44 | sing | 1.09Å | 1.10Å | |
| C50 | H45 | sing | 1.09Å | 1.10Å | |
| C50 | H46 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C7 | 113.7° | 109.9° |
| C2 | C1 | N5 | 101.4° | 107.3° |
| C1 | C2 | C3 | 105.7° | 102.9° |
| C2 | C1 | H1 | 109.5° | 109.9° |
| C1 | C2 | H2 | 110.4° | 110.7° |
| C1 | C2 | H3 | 110.4° | 110.7° |
| C7 | C1 | N5 | 111.9° | 109.9° |
| C1 | C7 | O8 | 120.8° | 120.0° |
| C1 | C7 | N9 | 114.6° | 120.0° |
| C7 | C1 | H1 | 109.5° | 109.9° |
| C1 | N5 | C34 | 117.5° | 125.7° |
| C1 | N5 | C4 | 112.3° | 108.7° |
| N5 | C1 | H1 | 110.7° | 110.0° |
| C2 | C3 | C4 | 98.5° | 101.6° |
| C2 | C3 | O6 | 110.7° | 111.0° |
| C3 | C2 | H2 | 110.4° | 110.7° |
| C3 | C2 | H3 | 110.4° | 110.7° |
| C2 | C3 | H4 | 113.6° | 111.0° |
| C4 | C3 | O6 | 103.6° | 111.0° |
| C3 | C4 | N5 | 103.3° | 104.8° |
| C4 | C3 | H4 | 113.6° | 111.0° |
| C3 | C4 | H14 | 111.0° | 110.4° |
| C3 | C4 | H15 | 111.0° | 110.4° |
| C3 | O6 | C10 | 110.4° | 117.0° |
| O6 | C3 | H4 | 115.1° | 110.9° |
| O8 | C7 | N9 | 124.6° | 120.1° |
| C7 | N9 | C16 | 121.8° | 120.0° |
| C7 | N9 | H16 | 119.1° | 120.1° |
| C15 | C10 | O6 | 115.3° | 120.0° |
| C15 | C10 | N11 | 122.5° | 119.9° |
| C10 | C15 | C14 | 116.4° | 118.5° |
| C10 | C15 | C33 | 123.6° | 122.0° |
| O6 | C10 | N11 | 122.0° | 120.1° |
| C10 | N11 | C12 | 123.2° | 122.7° |
| C13 | C12 | N11 | 118.0° | 121.9° |
| C12 | C13 | C14 | 121.3° | 118.7° |
| C12 | C13 | O49 | 121.0° | 120.6° |
| C13 | C12 | H5 | 121.0° | 119.1° |
| N11 | C12 | H5 | 121.0° | 119.0° |
| C14 | C13 | O49 | 117.5° | 120.7° |
| C13 | C14 | C15 | 118.6° | 118.3° |
| C13 | C14 | C30 | 122.0° | 122.1° |
| C13 | O49 | C50 | 119.0° | 117.0° |
| C15 | C14 | C30 | 119.4° | 119.6° |
| C14 | C15 | C33 | 120.0° | 119.4° |
| C14 | C30 | C31 | 120.5° | 119.5° |
| C14 | C30 | H11 | 119.8° | 120.3° |
| C15 | C33 | C32 | 117.6° | 119.5° |
| C15 | C33 | H13 | 121.2° | 120.3° |
| C19 | C16 | N9 | 117.1° | 115.5° |
| C19 | C16 | C17 | 121.3° | 117.5° |
| C19 | C16 | C18 | 117.0° | 117.5° |
| C16 | C19 | N23 | 123.6° | 120.0° |
| C16 | C19 | O22 | 115.6° | 120.0° |
| N9 | C16 | C17 | 119.3° | 117.5° |
| N9 | C16 | C18 | 106.9° | 117.5° |
| C16 | N9 | H16 | 119.1° | 120.0° |
| C17 | C16 | C18 | 59.3° | 60.1° |
| C16 | C17 | C20 | 127.1° | 117.5° |
| C16 | C17 | C18 | 60.7° | 60.0° |
| C16 | C17 | H17 | 110.8° | 117.5° |
| C16 | C18 | C17 | 59.9° | 60.0° |
| C16 | C18 | H18 | 120.0° | 117.5° |
| C16 | C18 | H19 | 120.0° | 117.5° |
| N23 | C19 | O22 | 120.8° | 120.0° |
| C19 | N23 | S24 | 108.8° | 120.0° |
| C19 | N23 | H9 | 125.6° | 120.0° |
| C21 | C20 | C17 | 122.0° | 120.0° |
| C21 | C20 | H6 | 119.0° | 120.0° |
| C20 | C21 | H7 | 120.0° | 120.0° |
| C20 | C21 | H8 | 120.0° | 120.0° |
| C20 | C17 | C18 | 126.6° | 117.5° |
| C17 | C20 | H6 | 119.0° | 120.0° |
| C20 | C17 | H17 | 111.5° | 115.6° |
| N23 | S24 | C27 | 111.8° | 104.4° |
| N23 | S24 | O25 | 106.9° | 104.3° |
| N23 | S24 | O26 | 109.0° | 104.3° |
| S24 | N23 | H9 | 125.6° | 120.0° |
| S24 | C27 | C28 | 123.9° | 117.5° |
| S24 | C27 | C29 | 103.4° | 117.5° |
| C27 | S24 | O25 | 102.8° | 110.5° |
| C27 | S24 | O26 | 105.6° | 110.5° |
| S24 | C27 | H10 | 115.8° | 115.5° |
| C28 | C27 | C29 | 43.6° | 60.0° |
| C27 | C28 | C29 | 68.0° | 60.0° |
| C28 | C27 | H10 | 120.1° | 117.5° |
| C27 | C28 | H20 | 118.6° | 117.5° |
| C27 | C28 | H21 | 118.6° | 117.5° |
| C27 | C29 | C28 | 68.4° | 60.0° |
| C29 | C27 | H10 | 120.2° | 117.5° |
| C27 | C29 | H22 | 118.5° | 117.5° |
| C27 | C29 | H23 | 118.6° | 117.5° |
| C30 | C31 | C32 | 117.1° | 121.0° |
| C31 | C30 | H11 | 119.8° | 120.3° |
| C30 | C31 | H12 | 121.4° | 119.5° |
| C31 | C32 | C33 | 125.5° | 121.0° |
| C31 | C32 | CL1 | 122.1° | 119.5° |
| C32 | C31 | H12 | 121.5° | 119.5° |
| C33 | C32 | CL1 | 112.1° | 119.5° |
| C32 | C33 | H13 | 121.2° | 120.2° |
| N5 | C34 | O35 | 123.2° | 120.0° |
| N5 | C34 | C36 | 116.2° | 120.0° |
| C34 | N5 | C4 | 130.2° | 125.6° |
| O35 | C34 | C36 | 120.6° | 120.0° |
| C34 | C36 | C37 | 112.8° | 109.4° |
| C34 | C36 | N41 | 108.5° | 109.5° |
| C34 | C36 | H24 | 109.4° | 109.5° |
| N5 | C4 | H14 | 111.0° | 110.4° |
| N5 | C4 | H15 | 111.0° | 110.4° |
| C18 | C17 | H17 | 111.0° | 117.5° |
| C17 | C18 | H18 | 120.0° | 117.5° |
| C17 | C18 | H19 | 120.0° | 117.5° |
| O25 | S24 | O26 | 120.6° | 121.1° |
| C29 | C28 | H20 | 118.6° | 117.5° |
| C29 | C28 | H21 | 118.6° | 117.5° |
| C28 | C29 | H22 | 118.5° | 117.5° |
| C28 | C29 | H23 | 118.5° | 117.5° |
| C37 | C36 | N41 | 106.5° | 109.4° |
| C36 | C37 | C38 | 104.9° | 109.5° |
| C36 | C37 | C39 | 113.8° | 109.5° |
| C36 | C37 | C40 | 107.4° | 109.5° |
| C37 | C36 | H24 | 109.3° | 109.5° |
| C36 | N41 | C42 | 117.4° | 120.0° |
| N41 | C36 | H24 | 110.3° | 109.5° |
| C36 | N41 | H34 | 121.3° | 120.1° |
| C38 | C37 | C39 | 113.1° | 109.4° |
| C38 | C37 | C40 | 112.0° | 109.5° |
| C37 | C38 | H25 | 109.5° | 109.5° |
| C37 | C38 | H26 | 109.4° | 109.5° |
| C37 | C38 | H27 | 109.5° | 109.5° |
| C39 | C37 | C40 | 105.6° | 109.5° |
| C37 | C39 | H28 | 109.5° | 109.4° |
| C37 | C39 | H29 | 109.5° | 109.5° |
| C37 | C39 | H30 | 109.5° | 109.4° |
| C37 | C40 | H31 | 109.5° | 109.5° |
| C37 | C40 | H32 | 109.5° | 109.5° |
| C37 | C40 | H33 | 109.5° | 109.5° |
| N41 | C42 | O43 | 123.0° | 120.0° |
| N41 | C42 | O44 | 114.4° | 120.0° |
| C42 | N41 | H34 | 121.3° | 120.0° |
| O43 | C42 | O44 | 122.5° | 120.0° |
| C42 | O44 | C45 | 122.5° | 117.0° |
| O44 | C45 | C46 | 112.3° | 109.5° |
| O44 | C45 | C47 | 104.6° | 109.5° |
| O44 | C45 | C48 | 111.4° | 109.5° |
| C46 | C45 | C47 | 109.1° | 109.5° |
| C46 | C45 | C48 | 108.9° | 109.5° |
| C45 | C46 | H35 | 109.5° | 109.5° |
| C45 | C46 | H36 | 109.5° | 109.5° |
| C45 | C46 | H37 | 109.4° | 109.5° |
| C47 | C45 | C48 | 110.4° | 109.4° |
| C45 | C47 | H38 | 109.5° | 109.5° |
| C45 | C47 | H39 | 109.5° | 109.5° |
| C45 | C47 | H40 | 109.5° | 109.4° |
| C45 | C48 | H41 | 109.5° | 109.4° |
| C45 | C48 | H42 | 109.5° | 109.5° |
| C45 | C48 | H43 | 109.5° | 109.5° |
| O49 | C50 | H44 | 109.5° | 109.5° |
| O49 | C50 | H45 | 109.5° | 109.5° |
| O49 | C50 | H46 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 110.8° |
| H7 | C21 | H8 | 120.0° | 120.0° |
| H14 | C4 | H15 | 109.5° | 110.4° |
| H18 | C18 | H19 | 109.5° | 115.6° |
| H20 | C28 | H21 | 109.5° | 115.5° |
| H22 | C29 | H23 | 109.4° | 115.5° |
| H25 | C38 | H26 | 109.5° | 109.4° |
| H25 | C38 | H27 | 109.5° | 109.5° |
| H26 | C38 | H27 | 109.5° | 109.5° |
| H28 | C39 | H29 | 109.5° | 109.5° |
| H28 | C39 | H30 | 109.4° | 109.5° |
| H29 | C39 | H30 | 109.5° | 109.6° |
| H31 | C40 | H32 | 109.5° | 109.5° |
| H31 | C40 | H33 | 109.5° | 109.5° |
| H32 | C40 | H33 | 109.5° | 109.5° |
| H35 | C46 | H36 | 109.5° | 109.5° |
| H35 | C46 | H37 | 109.5° | 109.5° |
| H36 | C46 | H37 | 109.5° | 109.4° |
| H38 | C47 | H39 | 109.4° | 109.5° |
| H38 | C47 | H40 | 109.5° | 109.5° |
| H39 | C47 | H40 | 109.5° | 109.5° |
| H41 | C48 | H42 | 109.5° | 109.5° |
| H41 | C48 | H43 | 109.5° | 109.5° |
| H42 | C48 | H43 | 109.5° | 109.5° |
| H44 | C50 | H45 | 109.5° | 109.5° |
| H44 | C50 | H46 | 109.4° | 109.5° |
| H45 | C50 | H46 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C7 | N5 | 114.2° | 117.9° |
| C2 | C1 | C7 | H1 | 122.8° | 121.0° |
| C2 | C1 | N5 | H1 | 116.1° | 119.5° |
| C1 | C2 | C3 | H2 | 119.4° | 118.4° |
| C1 | C2 | C3 | H3 | 119.4° | 118.3° |
| C1 | C2 | C3 | C4 | 43.2° | 35.5° |
| C1 | C2 | C3 | O6 | 64.9° | 153.6° |
| C2 | C1 | C7 | O8 | 75.2° | 118.6° |
| C2 | C1 | C7 | N9 | 106.6° | 61.4° |
| C2 | C1 | N5 | C34 | 171.3° | 178.9° |
| C2 | C1 | N5 | C4 | 8.4° | 1.1° |
| C1 | C2 | H2 | H3 | 121.8° | 123.3° |
| C1 | C2 | C3 | H4 | 163.8° | 82.6° |
| C7 | C1 | N5 | H1 | 122.4° | 121.1° |
| C7 | C1 | C2 | C3 | 152.9° | 97.3° |
| C1 | C7 | O8 | N9 | 177.9° | 180.0° |
| C1 | C7 | N9 | C16 | 166.1° | 174.9° |
| C7 | C1 | N5 | C34 | 49.7° | 59.4° |
| C7 | C1 | N5 | C4 | 130.0° | 120.5° |
| C7 | C1 | C2 | H2 | 33.6° | 21.1° |
| C7 | C1 | C2 | H3 | 87.7° | 144.4° |
| C1 | C7 | N9 | H16 | 13.9° | 5.1° |
| N5 | C1 | C2 | C3 | 32.7° | 22.2° |
| C1 | N5 | C4 | C3 | 18.5° | 24.1° |
| N5 | C1 | C7 | O8 | 38.9° | 0.7° |
| N5 | C1 | C7 | N9 | 139.2° | 179.3° |
| C1 | N5 | C34 | C4 | 179.6° | 179.9° |
| C1 | N5 | C34 | O35 | 1.5° | 4.4° |
| C1 | N5 | C34 | C36 | 179.9° | 175.6° |
| N5 | C1 | C2 | H2 | 86.7° | 140.5° |
| N5 | C1 | C2 | H3 | 152.1° | 96.1° |
| C1 | N5 | C4 | H14 | 100.5° | 142.9° |
| C1 | N5 | C4 | H15 | 137.5° | 94.7° |
| C2 | C3 | C4 | O6 | 113.8° | 118.1° |
| C2 | C3 | C4 | H4 | 120.5° | 118.1° |
| C2 | C3 | O6 | H4 | 130.6° | 123.9° |
| C2 | C3 | O6 | C10 | 95.5° | 150.0° |
| C2 | C3 | C4 | N5 | 36.4° | 37.0° |
| C3 | C2 | C1 | H1 | 84.3° | 141.8° |
| C3 | C2 | H2 | H3 | 121.7° | 123.2° |
| C2 | C3 | C4 | H14 | 82.6° | 155.8° |
| C2 | C3 | C4 | H15 | 155.4° | 81.8° |
| C4 | C3 | O6 | H4 | 124.7° | 123.9° |
| C4 | C3 | O6 | C10 | 159.7° | 97.8° |
| C3 | C4 | N5 | C34 | 161.8° | 155.8° |
| C3 | C4 | N5 | H14 | 119.0° | 118.8° |
| C3 | C4 | N5 | H15 | 119.0° | 118.9° |
| C4 | C3 | C2 | H2 | 76.2° | 153.9° |
| C4 | C3 | C2 | H3 | 162.6° | 82.8° |
| C3 | C4 | H14 | H15 | 122.8° | 122.3° |
| C3 | O6 | C10 | C15 | 175.8° | 180.0° |
| C3 | O6 | C10 | N11 | 1.0° | 0.3° |
| O6 | C3 | C4 | N5 | 77.5° | 155.1° |
| O6 | C3 | C2 | H2 | 175.7° | 88.0° |
| O6 | C3 | C2 | H3 | 54.5° | 35.2° |
| O6 | C3 | C4 | H14 | 163.5° | 86.1° |
| O6 | C3 | C4 | H15 | 41.5° | 36.3° |
| O8 | C7 | N9 | C16 | 11.9° | 5.0° |
| O8 | C7 | C1 | H1 | 162.0° | 120.4° |
| O8 | C7 | N9 | H16 | 168.1° | 175.0° |
| C7 | N9 | C16 | C19 | 88.4° | 65.4° |
| C7 | N9 | C16 | H16 | 180.0° | 180.0° |
| C7 | N9 | C16 | C17 | 74.4° | 149.0° |
| C7 | N9 | C16 | C18 | 138.2° | 80.3° |
| N9 | C7 | C1 | H1 | 16.2° | 59.6° |
| C15 | C10 | O6 | N11 | 174.8° | 179.7° |
| C15 | C10 | N11 | C12 | 0.3° | 0.0° |
| C10 | C15 | C14 | C13 | 1.7° | 0.4° |
| C10 | C15 | C14 | C33 | 177.4° | 179.9° |
| C10 | C15 | C14 | C30 | 176.8° | 180.0° |
| C10 | C15 | C33 | C32 | 177.4° | 180.0° |
| C10 | C15 | C33 | H13 | 2.6° | 0.0° |
| O6 | C10 | N11 | C12 | 174.7° | 179.7° |
| O6 | C10 | C15 | C14 | 173.8° | 179.9° |
| O6 | C10 | C15 | C33 | 3.5° | 0.0° |
| C10 | O6 | C3 | H4 | 35.1° | 26.1° |
| C10 | N11 | C12 | C13 | 0.7° | 0.0° |
| N11 | C10 | C15 | C14 | 1.0° | 0.2° |
| N11 | C10 | C15 | C33 | 178.3° | 179.7° |
| C10 | N11 | C12 | H5 | 179.3° | 179.7° |
| C13 | C12 | N11 | H5 | 180.0° | 179.7° |
| C12 | C13 | C14 | O49 | 176.0° | 179.8° |
| C12 | C13 | C14 | C15 | 1.3° | 0.4° |
| C12 | C13 | C14 | C30 | 177.2° | 180.0° |
| C12 | C13 | O49 | C50 | 9.4° | 0.0° |
| N11 | C12 | C13 | C14 | 0.1° | 0.2° |
| N11 | C12 | C13 | O49 | 175.8° | 180.0° |
| C13 | C14 | C15 | C30 | 178.5° | 179.6° |
| C13 | C14 | C15 | C33 | 179.1° | 179.5° |
| C13 | C14 | C30 | C31 | 178.8° | 180.0° |
| C14 | C13 | O49 | C50 | 174.6° | 179.8° |
| C14 | C13 | C12 | H5 | 179.9° | 179.9° |
| C13 | C14 | C30 | H11 | 1.2° | 0.0° |
| O49 | C13 | C14 | C15 | 174.7° | 179.8° |
| O49 | C13 | C14 | C30 | 6.8° | 0.2° |
| O49 | C13 | C12 | H5 | 4.2° | 0.3° |
| C13 | O49 | C50 | H44 | 180.0° | 180.0° |
| C13 | O49 | C50 | H45 | 60.0° | 60.0° |
| C13 | O49 | C50 | H46 | 60.0° | 60.0° |
| C15 | C14 | C30 | C31 | 0.4° | 0.5° |
| C14 | C15 | C33 | C32 | 0.1° | 0.1° |
| C15 | C14 | C30 | H11 | 179.7° | 179.6° |
| C14 | C15 | C33 | H13 | 179.9° | 179.9° |
| C30 | C14 | C15 | C33 | 0.6° | 0.1° |
| C14 | C30 | C31 | H11 | 180.0° | 179.9° |
| C14 | C30 | C31 | C32 | 0.6° | 1.1° |
| C14 | C30 | C31 | H12 | 179.4° | 180.0° |
| C15 | C33 | C32 | C31 | 1.2° | 0.5° |
| C15 | C33 | C32 | H13 | 180.0° | 180.0° |
| C15 | C33 | C32 | CL1 | 172.4° | 179.4° |
| C19 | C16 | N9 | C17 | 162.8° | 145.6° |
| C19 | C16 | N9 | C18 | 133.4° | 145.7° |
| C19 | C16 | C17 | C18 | 104.9° | 107.6° |
| C16 | C19 | N23 | O22 | 179.6° | 179.9° |
| C19 | C16 | C17 | C20 | 10.8° | 0.1° |
| C16 | C19 | N23 | S24 | 168.7° | 175.0° |
| C16 | C19 | N23 | H9 | 11.3° | 4.9° |
| C19 | C16 | N9 | H16 | 91.6° | 114.6° |
| C19 | C16 | C17 | H17 | 152.1° | 145.0° |
| C19 | C16 | C18 | H18 | 138.5° | 145.0° |
| C19 | C16 | C18 | H19 | 2.6° | 0.1° |
| N9 | C16 | C17 | C18 | 93.1° | 107.5° |
| N9 | C16 | C19 | N23 | 5.9° | 35.3° |
| N9 | C16 | C19 | O22 | 174.5° | 144.6° |
| N9 | C16 | C17 | C20 | 151.3° | 145.0° |
| N9 | C16 | C17 | H17 | 10.0° | 0.1° |
| N9 | C16 | C18 | H18 | 5.1° | 0.0° |
| N9 | C16 | C18 | H19 | 136.0° | 145.0° |
| C17 | C16 | C19 | N23 | 156.5° | 110.2° |
| C17 | C16 | C19 | O22 | 23.1° | 69.8° |
| C16 | C17 | C20 | C21 | 135.5° | 120.0° |
| C16 | C17 | C20 | C18 | 78.4° | 68.6° |
| C16 | C17 | C20 | H17 | 141.1° | 145.8° |
| C16 | C17 | C18 | H17 | 102.8° | 107.5° |
| C16 | C17 | C20 | H6 | 44.5° | 59.9° |
| C17 | C16 | N9 | H16 | 105.6° | 31.0° |
| C17 | C16 | C18 | H18 | 109.5° | 107.5° |
| C17 | C16 | C18 | H19 | 109.4° | 107.5° |
| C18 | C16 | C19 | N23 | 134.6° | 178.9° |
| C18 | C16 | C19 | O22 | 45.8° | 1.1° |
| C18 | C16 | N9 | H16 | 41.8° | 99.7° |
| C16 | C18 | H18 | H19 | 144.8° | 145.6° |
| C19 | N23 | S24 | H9 | 180.0° | 179.9° |
| C19 | N23 | S24 | C27 | 178.9° | 65.0° |
| C19 | N23 | S24 | O25 | 69.3° | 178.9° |
| C19 | N23 | S24 | O26 | 62.6° | 51.0° |
| O22 | C19 | N23 | S24 | 10.9° | 5.0° |
| O22 | C19 | N23 | H9 | 169.1° | 175.1° |
| C21 | C20 | C17 | H6 | 180.0° | 180.0° |
| C21 | C20 | C17 | C18 | 146.1° | 171.4° |
| C20 | C21 | H7 | H8 | 180.0° | 180.0° |
| C21 | C20 | C17 | H17 | 5.6° | 25.7° |
| C20 | C17 | C18 | H17 | 140.7° | 145.0° |
| C17 | C20 | C21 | H7 | 180.0° | 180.0° |
| C17 | C20 | C21 | H8 | 0.0° | 0.0° |
| C20 | C17 | C18 | H18 | 134.1° | 145.1° |
| C20 | C17 | C18 | H19 | 7.0° | 0.0° |
| N23 | S24 | C27 | O25 | 114.3° | 111.6° |
| N23 | S24 | C27 | O26 | 118.4° | 111.6° |
| N23 | S24 | C27 | C28 | 26.7° | 180.0° |
| N23 | S24 | C27 | C29 | 69.3° | 111.4° |
| N23 | S24 | O25 | O26 | 125.1° | 116.8° |
| N23 | S24 | C27 | H10 | 157.2° | 34.3° |
| S24 | C27 | C28 | C29 | 72.4° | 107.5° |
| S24 | C27 | C28 | H10 | 176.0° | 145.0° |
| S24 | C27 | C29 | H10 | 131.0° | 145.0° |
| C27 | S24 | O25 | O26 | 117.1° | 131.5° |
| C27 | S24 | N23 | H9 | 1.1° | 115.1° |
| S24 | C27 | C28 | H20 | 39.2° | 0.0° |
| S24 | C27 | C28 | H21 | 176.0° | 145.0° |
| S24 | C27 | C29 | H22 | 122.7° | 145.0° |
| S24 | C27 | C29 | H23 | 13.9° | 0.0° |
| C28 | C27 | C29 | H10 | 103.4° | 107.5° |
| C28 | C27 | S24 | O25 | 87.6° | 68.3° |
| C28 | C27 | S24 | O26 | 145.1° | 68.4° |
| C27 | C28 | C29 | H20 | 111.6° | 107.5° |
| C27 | C28 | C29 | H21 | 111.6° | 107.5° |
| C27 | C28 | H20 | H21 | 140.5° | 145.7° |
| C28 | C27 | C29 | H22 | 111.6° | 107.5° |
| C28 | C27 | C29 | H23 | 111.7° | 107.5° |
| C29 | C27 | S24 | O25 | 45.1° | 0.2° |
| C29 | C27 | S24 | O26 | 172.3° | 137.0° |
| C27 | C29 | H22 | H23 | 140.3° | 145.6° |
| C30 | C31 | C32 | H12 | 180.0° | 179.0° |
| C30 | C31 | C32 | C33 | 1.4° | 1.1° |
| C30 | C31 | C32 | CL1 | 171.6° | 180.0° |
| C31 | C32 | C33 | CL1 | 173.7° | 178.9° |
| C32 | C31 | C30 | H11 | 179.4° | 179.0° |
| C31 | C32 | C33 | H13 | 178.8° | 179.5° |
| C33 | C32 | C31 | H12 | 178.6° | 179.9° |
| CL1 | C32 | C31 | H12 | 8.4° | 1.1° |
| CL1 | C32 | C33 | H13 | 7.6° | 0.6° |
| N5 | C34 | O35 | C36 | 178.5° | 180.0° |
| N5 | C34 | C36 | C37 | 112.6° | 98.7° |
| N5 | C34 | C36 | N41 | 129.6° | 141.3° |
| C34 | N5 | C1 | H1 | 72.6° | 61.6° |
| C34 | N5 | C4 | H14 | 79.1° | 37.0° |
| C34 | N5 | C4 | H15 | 42.8° | 85.3° |
| N5 | C34 | C36 | H24 | 9.2° | 21.2° |
| O35 | C34 | N5 | C4 | 178.8° | 175.5° |
| O35 | C34 | C36 | C37 | 68.8° | 81.3° |
| O35 | C34 | C36 | N41 | 49.0° | 38.6° |
| O35 | C34 | C36 | H24 | 169.4° | 158.7° |
| C36 | C34 | N5 | C4 | 0.2° | 4.5° |
| C34 | C36 | C37 | N41 | 119.0° | 120.0° |
| C34 | C36 | C37 | H24 | 121.9° | 120.0° |
| C34 | C36 | N41 | H24 | 119.8° | 120.0° |
| C34 | C36 | C37 | C38 | 62.2° | 60.3° |
| C34 | C36 | C37 | C39 | 62.0° | 179.7° |
| C34 | C36 | C37 | C40 | 178.5° | 59.7° |
| C34 | C36 | N41 | C42 | 93.5° | 155.0° |
| C34 | C36 | N41 | H34 | 86.5° | 25.0° |
| C4 | N5 | C1 | H1 | 107.7° | 118.4° |
| N5 | C4 | C3 | H4 | 156.9° | 81.1° |
| N5 | C4 | H14 | H15 | 122.8° | 122.3° |
| C18 | C17 | C20 | H6 | 33.9° | 8.6° |
| C17 | C18 | H18 | H19 | 144.8° | 145.8° |
| O25 | S24 | N23 | H9 | 110.6° | 1.0° |
| O25 | S24 | C27 | H10 | 88.5° | 145.9° |
| O26 | S24 | N23 | H9 | 117.5° | 128.9° |
| O26 | S24 | C27 | H10 | 38.8° | 77.3° |
| C29 | C28 | H20 | H21 | 140.4° | 145.7° |
| C28 | C29 | H22 | H23 | 140.2° | 145.7° |
| C37 | C36 | N41 | H24 | 118.5° | 120.0° |
| C36 | C37 | C38 | C39 | 124.7° | 120.0° |
| C36 | C37 | C38 | C40 | 116.2° | 120.0° |
| C36 | C37 | C39 | C40 | 117.5° | 120.0° |
| C37 | C36 | N41 | C42 | 144.8° | 85.0° |
| C36 | C37 | C38 | H25 | 180.0° | 64.8° |
| C36 | C37 | C38 | H26 | 60.0° | 175.2° |
| C36 | C37 | C38 | H27 | 60.0° | 55.2° |
| C36 | C37 | C39 | H28 | 180.0° | 60.1° |
| C36 | C37 | C39 | H29 | 60.0° | 180.0° |
| C36 | C37 | C39 | H30 | 60.0° | 59.9° |
| C36 | C37 | C40 | H31 | 180.0° | 60.0° |
| C36 | C37 | C40 | H32 | 60.0° | 180.0° |
| C36 | C37 | C40 | H33 | 60.0° | 60.0° |
| C37 | C36 | N41 | H34 | 35.3° | 95.0° |
| N41 | C36 | C37 | C38 | 56.7° | 179.7° |
| N41 | C36 | C37 | C39 | 179.0° | 59.7° |
| N41 | C36 | C37 | C40 | 62.5° | 60.3° |
| C36 | N41 | C42 | H34 | 180.0° | 180.0° |
| C36 | N41 | C42 | O43 | 3.2° | 0.0° |
| C36 | N41 | C42 | O44 | 173.5° | 180.0° |
| C38 | C37 | C39 | C40 | 122.8° | 120.0° |
| C38 | C37 | C36 | H24 | 175.9° | 59.6° |
| C37 | C38 | H25 | H26 | 120.0° | 120.0° |
| C37 | C38 | H25 | H27 | 120.0° | 120.0° |
| C37 | C38 | H26 | H27 | 120.0° | 120.0° |
| C38 | C37 | C39 | H28 | 60.3° | 180.0° |
| C38 | C37 | C39 | H29 | 59.7° | 60.0° |
| C38 | C37 | C39 | H30 | 179.7° | 60.1° |
| C38 | C37 | C40 | H31 | 65.3° | 60.0° |
| C38 | C37 | C40 | H32 | 174.7° | 60.0° |
| C38 | C37 | C40 | H33 | 54.7° | 180.0° |
| C39 | C37 | C36 | H24 | 59.9° | 60.3° |
| C39 | C37 | C38 | H25 | 55.4° | 55.2° |
| C39 | C37 | C38 | H26 | 175.3° | 64.8° |
| C39 | C37 | C38 | H27 | 64.7° | 175.2° |
| C37 | C39 | H28 | H29 | 120.0° | 119.9° |
| C37 | C39 | H28 | H30 | 120.0° | 119.9° |
| C37 | C39 | H29 | H30 | 120.0° | 120.0° |
| C39 | C37 | C40 | H31 | 58.2° | 180.0° |
| C39 | C37 | C40 | H32 | 61.8° | 60.0° |
| C39 | C37 | C40 | H33 | 178.2° | 60.1° |
| C40 | C37 | C36 | H24 | 56.6° | 179.6° |
| C40 | C37 | C38 | H25 | 63.8° | 175.2° |
| C40 | C37 | C38 | H26 | 56.2° | 55.2° |
| C40 | C37 | C38 | H27 | 176.1° | 64.9° |
| C40 | C37 | C39 | H28 | 62.5° | 60.0° |
| C40 | C37 | C39 | H29 | 177.5° | 60.0° |
| C40 | C37 | C39 | H30 | 57.5° | 180.0° |
| C37 | C40 | H31 | H32 | 120.0° | 120.0° |
| C37 | C40 | H31 | H33 | 120.0° | 120.0° |
| C37 | C40 | H32 | H33 | 120.0° | 120.0° |
| N41 | C42 | O43 | O44 | 176.4° | 180.0° |
| N41 | C42 | O44 | C45 | 174.1° | 180.0° |
| C42 | N41 | C36 | H24 | 26.3° | 35.0° |
| O43 | C42 | O44 | C45 | 9.3° | 0.0° |
| O43 | C42 | N41 | H34 | 176.9° | 180.0° |
| C42 | O44 | C45 | C46 | 68.7° | 60.0° |
| C42 | O44 | C45 | C47 | 173.0° | 180.0° |
| C42 | O44 | C45 | C48 | 53.8° | 60.0° |
| O44 | C42 | N41 | H34 | 6.5° | 0.0° |
| O44 | C45 | C46 | C47 | 115.5° | 120.0° |
| O44 | C45 | C46 | C48 | 123.9° | 120.0° |
| O44 | C45 | C47 | C48 | 119.9° | 120.0° |
| O44 | C45 | C46 | H35 | 180.0° | 60.0° |
| O44 | C45 | C46 | H36 | 60.0° | 180.0° |
| O44 | C45 | C46 | H37 | 60.0° | 60.0° |
| O44 | C45 | C47 | H38 | 180.0° | 59.9° |
| O44 | C45 | C47 | H39 | 60.0° | 180.0° |
| O44 | C45 | C47 | H40 | 60.0° | 60.0° |
| O44 | C45 | C48 | H41 | 180.0° | 60.0° |
| O44 | C45 | C48 | H42 | 60.0° | 180.0° |
| O44 | C45 | C48 | H43 | 60.0° | 60.0° |
| C46 | C45 | C47 | C48 | 119.7° | 120.0° |
| C45 | C46 | H35 | H36 | 120.0° | 120.0° |
| C45 | C46 | H35 | H37 | 120.0° | 120.0° |
| C45 | C46 | H36 | H37 | 120.0° | 120.0° |
| C46 | C45 | C47 | H38 | 59.6° | 180.0° |
| C46 | C45 | C47 | H39 | 60.4° | 59.9° |
| C46 | C45 | C47 | H40 | 179.6° | 60.0° |
| C46 | C45 | C48 | H41 | 55.6° | 60.0° |
| C46 | C45 | C48 | H42 | 175.6° | 60.0° |
| C46 | C45 | C48 | H43 | 64.4° | 180.0° |
| C47 | C45 | C46 | H35 | 64.5° | 60.0° |
| C47 | C45 | C46 | H36 | 175.5° | 60.0° |
| C47 | C45 | C46 | H37 | 55.6° | 179.9° |
| C45 | C47 | H38 | H39 | 120.0° | 120.1° |
| C45 | C47 | H38 | H40 | 120.0° | 119.9° |
| C45 | C47 | H39 | H40 | 120.0° | 119.9° |
| C47 | C45 | C48 | H41 | 64.2° | 180.0° |
| C47 | C45 | C48 | H42 | 55.8° | 60.0° |
| C47 | C45 | C48 | H43 | 175.8° | 60.0° |
| C48 | C45 | C46 | H35 | 56.1° | 180.0° |
| C48 | C45 | C46 | H36 | 63.9° | 60.0° |
| C48 | C45 | C46 | H37 | 176.1° | 60.0° |
| C48 | C45 | C47 | H38 | 60.1° | 60.1° |
| C48 | C45 | C47 | H39 | 179.9° | 60.0° |
| C48 | C45 | C47 | H40 | 59.9° | 180.0° |
| C45 | C48 | H41 | H42 | 120.0° | 120.0° |
| C45 | C48 | H41 | H43 | 120.0° | 120.0° |
| C45 | C48 | H42 | H43 | 120.0° | 120.0° |
| O49 | C50 | H44 | H45 | 120.0° | 120.0° |
| O49 | C50 | H44 | H46 | 120.0° | 120.0° |
| O49 | C50 | H45 | H46 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 156.3° | 99.9° |
| H1 | C1 | C2 | H3 | 35.1° | 23.4° |
| H2 | C2 | C3 | H4 | 44.4° | 35.8° |
| H3 | C2 | C3 | H4 | 76.9° | 159.1° |
| H4 | C3 | C4 | H14 | 37.9° | 37.7° |
| H4 | C3 | C4 | H15 | 84.1° | 160.1° |
| H6 | C20 | C21 | H7 | 0.0° | 0.0° |
| H6 | C20 | C21 | H8 | 180.0° | 180.0° |
| H6 | C20 | C17 | H17 | 174.4° | 154.3° |
| H10 | C27 | C28 | H20 | 144.9° | 145.0° |
| H10 | C27 | C28 | H21 | 8.0° | 0.0° |
| H10 | C27 | C29 | H22 | 8.3° | 0.1° |
| H10 | C27 | C29 | H23 | 145.0° | 145.0° |
| H11 | C30 | C31 | H12 | 0.6° | 0.0° |
| H17 | C17 | C18 | H18 | 6.7° | 0.0° |
| H17 | C17 | C18 | H19 | 147.8° | 145.1° |
| H20 | C28 | C29 | H22 | 136.7° | 145.0° |
| H20 | C28 | C29 | H23 | 0.1° | 0.0° |
| H21 | C28 | C29 | H22 | 0.1° | 0.0° |
| H21 | C28 | C29 | H23 | 136.7° | 145.0° |
| H24 | C36 | N41 | H34 | 153.8° | 145.0° |
| H25 | C38 | H26 | H27 | 120.0° | 120.0° |
| H28 | C39 | H29 | H30 | 120.0° | 120.1° |
| H31 | C40 | H32 | H33 | 120.0° | 120.0° |
| H35 | C46 | H36 | H37 | 120.0° | 120.0° |
| H38 | C47 | H39 | H40 | 120.0° | 120.0° |
| H41 | C48 | H42 | H43 | 120.0° | 120.0° |
| H44 | C50 | H45 | H46 | 120.0° | 120.0° |
