1G1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O50 | S48 | doub | 1.42Å | 1.45Å | |
| C47 | C46 | sing | 1.53Å | 1.56Å | |
| C47 | S48 | sing | 1.81Å | 1.81Å | |
| C46 | C36 | sing | 1.53Å | 1.57Å | |
| S48 | C51 | sing | 1.81Å | 1.80Å | |
| S48 | O49 | doub | 1.42Å | 1.45Å | |
| C37 | C36 | sing | 1.53Å | 1.56Å | |
| C37 | C38 | sing | 1.51Å | 1.53Å | |
| C43 | C38 | doub | 1.38Å | 1.41Å | Aromatic |
| C43 | C42 | sing | 1.38Å | 1.40Å | Aromatic |
| C36 | N35 | sing | 1.46Å | 1.46Å | |
| C38 | C39 | sing | 1.38Å | 1.41Å | Aromatic |
| C42 | C41 | doub | 1.38Å | 1.40Å | Aromatic |
| C39 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| C41 | C40 | sing | 1.38Å | 1.41Å | Aromatic |
| C41 | C44 | sing | 1.51Å | 1.54Å | |
| N35 | C33 | sing | 1.35Å | 1.36Å | |
| C44 | N45 | sing | 1.47Å | 1.48Å | |
| C33 | O34 | doub | 1.21Å | 1.22Å | |
| C33 | C28 | sing | 1.51Å | 1.51Å | |
| C29 | C28 | sing | 1.53Å | 1.56Å | |
| C29 | C30 | sing | 1.53Å | 1.56Å | |
| C28 | N27 | sing | 1.46Å | 1.46Å | |
| C32 | C30 | sing | 1.53Å | 1.56Å | |
| C30 | C31 | sing | 1.53Å | 1.56Å | |
| N27 | C25 | sing | 1.35Å | 1.36Å | |
| O26 | C25 | doub | 1.21Å | 1.22Å | |
| C25 | C15 | sing | 1.51Å | 1.50Å | |
| C19 | C17 | sing | 1.53Å | 1.56Å | |
| C17 | C16 | sing | 1.53Å | 1.56Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C15 | N14 | sing | 1.47Å | 1.46Å | |
| N14 | C12 | sing | 1.35Å | 1.36Å | |
| O13 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.55Å | |
| C8 | N9 | sing | 1.47Å | 1.45Å | |
| C7 | C3 | sing | 1.51Å | 1.54Å | |
| N9 | N10 | doub | 1.12Å | 1.19Å | |
| N10 | N11 | doub | 1.12Å | 1.19Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C51 | H1 | sing | 1.09Å | 1.10Å | |
| C51 | H2 | sing | 1.09Å | 1.10Å | |
| C51 | H3 | sing | 1.09Å | 1.10Å | |
| C47 | H4 | sing | 1.09Å | 1.10Å | |
| C47 | H5 | sing | 1.09Å | 1.10Å | |
| C46 | H6 | sing | 1.09Å | 1.10Å | |
| C46 | H7 | sing | 1.09Å | 1.10Å | |
| C36 | H8 | sing | 1.09Å | 1.10Å | |
| C37 | H9 | sing | 1.09Å | 1.10Å | |
| C37 | H10 | sing | 1.09Å | 1.10Å | |
| C43 | H11 | sing | 1.08Å | 1.08Å | |
| C42 | H12 | sing | 1.08Å | 1.08Å | |
| C44 | H13 | sing | 1.09Å | 1.10Å | |
| C44 | H14 | sing | 1.09Å | 1.10Å | |
| N45 | H15 | sing | 1.01Å | 1.00Å | |
| N45 | H16 | sing | 1.01Å | 1.00Å | |
| C40 | H18 | sing | 1.08Å | 1.08Å | |
| C39 | H19 | sing | 1.08Å | 1.08Å | |
| N35 | H20 | sing | 0.97Å | 1.00Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C30 | H24 | sing | 1.09Å | 1.10Å | |
| C32 | H25 | sing | 1.09Å | 1.10Å | |
| C32 | H26 | sing | 1.09Å | 1.10Å | |
| C32 | H27 | sing | 1.09Å | 1.10Å | |
| C31 | H28 | sing | 1.09Å | 1.10Å | |
| C31 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| N27 | H31 | sing | 0.97Å | 1.00Å | |
| C15 | H32 | sing | 1.09Å | 1.10Å | |
| C16 | H33 | sing | 1.09Å | 1.10Å | |
| C16 | H34 | sing | 1.09Å | 1.10Å | |
| C17 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å | |
| C18 | H39 | sing | 1.09Å | 1.10Å | |
| C18 | H40 | sing | 1.09Å | 1.10Å | |
| C18 | H41 | sing | 1.09Å | 1.10Å | |
| N14 | H42 | sing | 0.97Å | 1.00Å | |
| C8 | H43 | sing | 1.09Å | 1.10Å | |
| C7 | H45 | sing | 1.09Å | 1.10Å | |
| C7 | H46 | sing | 1.09Å | 1.10Å | |
| C2 | H47 | sing | 1.08Å | 1.08Å | |
| C1 | H48 | sing | 1.08Å | 1.08Å | |
| C4 | H49 | sing | 1.08Å | 1.08Å | |
| C5 | H50 | sing | 1.08Å | 1.08Å | |
| C6 | H51 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O50 | S48 | C47 | 107.7° | 108.6° |
| O50 | S48 | C51 | 108.1° | 108.6° |
| O50 | S48 | O49 | 118.4° | 119.2° |
| C46 | C47 | S48 | 114.8° | 109.5° |
| C47 | C46 | C36 | 111.5° | 109.5° |
| C46 | C47 | H4 | 108.1° | 109.5° |
| C46 | C47 | H5 | 108.1° | 109.5° |
| C47 | C46 | H6 | 109.0° | 109.5° |
| C47 | C46 | H7 | 109.0° | 109.5° |
| C47 | S48 | C51 | 105.9° | 101.9° |
| C47 | S48 | O49 | 108.4° | 108.5° |
| S48 | C47 | H4 | 108.1° | 109.5° |
| S48 | C47 | H5 | 108.1° | 109.5° |
| C46 | C36 | C37 | 107.0° | 109.5° |
| C46 | C36 | N35 | 109.2° | 109.4° |
| C36 | C46 | H6 | 109.0° | 109.5° |
| C36 | C46 | H7 | 109.0° | 109.4° |
| C46 | C36 | H8 | 109.1° | 109.4° |
| C51 | S48 | O49 | 107.7° | 108.6° |
| S48 | C51 | H1 | 109.5° | 109.5° |
| S48 | C51 | H2 | 109.5° | 109.5° |
| S48 | C51 | H3 | 109.5° | 109.5° |
| C36 | C37 | C38 | 121.4° | 109.5° |
| C37 | C36 | N35 | 111.6° | 109.5° |
| C37 | C36 | H8 | 109.3° | 109.5° |
| C36 | C37 | H9 | 106.4° | 109.5° |
| C36 | C37 | H10 | 106.4° | 109.4° |
| C37 | C38 | C43 | 116.1° | 120.0° |
| C37 | C38 | C39 | 124.6° | 120.0° |
| C38 | C37 | H9 | 106.4° | 109.5° |
| C38 | C37 | H10 | 106.4° | 109.5° |
| C38 | C43 | C42 | 120.7° | 119.9° |
| C43 | C38 | C39 | 119.3° | 120.0° |
| C38 | C43 | H11 | 119.6° | 120.0° |
| C43 | C42 | C41 | 120.5° | 120.0° |
| C42 | C43 | H11 | 119.6° | 120.1° |
| C43 | C42 | H12 | 119.8° | 119.9° |
| C36 | N35 | C33 | 122.1° | 120.0° |
| N35 | C36 | H8 | 110.6° | 109.4° |
| C36 | N35 | H20 | 119.0° | 120.0° |
| C38 | C39 | C40 | 119.8° | 120.0° |
| C38 | C39 | H19 | 120.1° | 120.0° |
| C42 | C41 | C40 | 118.9° | 120.0° |
| C42 | C41 | C44 | 116.5° | 120.0° |
| C41 | C42 | H12 | 119.7° | 120.0° |
| C39 | C40 | C41 | 120.9° | 120.1° |
| C39 | C40 | H18 | 119.6° | 120.0° |
| C40 | C39 | H19 | 120.1° | 120.1° |
| C40 | C41 | C44 | 124.6° | 120.0° |
| C41 | C40 | H18 | 119.6° | 120.0° |
| C41 | C44 | N45 | 116.7° | 109.5° |
| C41 | C44 | H13 | 107.6° | 109.5° |
| C41 | C44 | H14 | 107.6° | 109.5° |
| N35 | C33 | O34 | 124.4° | 120.0° |
| N35 | C33 | C28 | 116.8° | 120.0° |
| C33 | N35 | H20 | 119.0° | 119.9° |
| N45 | C44 | H13 | 107.6° | 109.4° |
| N45 | C44 | H14 | 107.7° | 109.5° |
| C44 | N45 | H15 | 109.5° | 111.0° |
| C44 | N45 | H16 | 109.4° | 111.0° |
| O34 | C33 | C28 | 118.8° | 120.0° |
| C33 | C28 | C29 | 110.1° | 109.5° |
| C33 | C28 | N27 | 112.2° | 109.5° |
| C33 | C28 | H21 | 107.7° | 109.5° |
| C28 | C29 | C30 | 116.0° | 109.4° |
| C29 | C28 | N27 | 111.1° | 109.5° |
| C29 | C28 | H21 | 107.2° | 109.5° |
| C28 | C29 | H22 | 107.8° | 109.5° |
| C28 | C29 | H23 | 107.8° | 109.4° |
| C29 | C30 | C32 | 114.5° | 109.5° |
| C29 | C30 | C31 | 109.0° | 109.5° |
| C30 | C29 | H22 | 107.8° | 109.5° |
| C30 | C29 | H23 | 107.8° | 109.5° |
| C29 | C30 | H24 | 108.2° | 109.5° |
| C28 | N27 | C25 | 121.0° | 120.0° |
| N27 | C28 | H21 | 108.4° | 109.5° |
| C28 | N27 | H31 | 119.5° | 120.0° |
| C32 | C30 | C31 | 108.7° | 109.4° |
| C32 | C30 | H24 | 108.2° | 109.5° |
| C30 | C32 | H25 | 109.5° | 109.4° |
| C30 | C32 | H26 | 109.5° | 109.5° |
| C30 | C32 | H27 | 109.5° | 109.5° |
| C31 | C30 | H24 | 108.2° | 109.5° |
| C30 | C31 | H28 | 109.5° | 109.5° |
| C30 | C31 | H29 | 109.5° | 109.4° |
| C30 | C31 | H30 | 109.4° | 109.4° |
| N27 | C25 | O26 | 125.2° | 120.0° |
| N27 | C25 | C15 | 117.2° | 120.0° |
| C25 | N27 | H31 | 119.5° | 120.0° |
| O26 | C25 | C15 | 117.6° | 120.0° |
| C25 | C15 | C16 | 113.1° | 109.5° |
| C25 | C15 | N14 | 109.7° | 109.4° |
| C25 | C15 | H32 | 108.8° | 109.5° |
| C19 | C17 | C16 | 108.8° | 109.5° |
| C19 | C17 | C18 | 107.8° | 109.5° |
| C19 | C17 | H35 | 108.7° | 109.5° |
| C17 | C19 | H36 | 109.5° | 109.5° |
| C17 | C19 | H37 | 109.5° | 109.5° |
| C17 | C19 | H38 | 109.5° | 109.4° |
| C16 | C17 | C18 | 114.2° | 109.5° |
| C17 | C16 | C15 | 116.3° | 109.5° |
| C17 | C16 | H33 | 107.7° | 109.5° |
| C17 | C16 | H34 | 107.7° | 109.5° |
| C16 | C17 | H35 | 108.7° | 109.5° |
| C18 | C17 | H35 | 108.6° | 109.4° |
| C17 | C18 | H39 | 109.5° | 109.4° |
| C17 | C18 | H40 | 109.4° | 109.5° |
| C17 | C18 | H41 | 109.5° | 109.4° |
| C16 | C15 | N14 | 108.0° | 109.4° |
| C16 | C15 | H32 | 108.0° | 109.5° |
| C15 | C16 | H33 | 107.7° | 109.5° |
| C15 | C16 | H34 | 107.7° | 109.5° |
| C15 | N14 | C12 | 120.8° | 120.0° |
| N14 | C15 | H32 | 109.3° | 109.5° |
| C15 | N14 | H42 | 119.6° | 120.0° |
| N14 | C12 | O13 | 124.4° | 120.0° |
| N14 | C12 | C8 | 117.9° | 120.0° |
| C12 | N14 | H42 | 119.6° | 120.0° |
| O13 | C12 | C8 | 117.6° | 120.0° |
| C12 | C8 | C7 | 113.4° | 109.5° |
| C12 | C8 | N9 | 101.3° | 109.4° |
| C12 | C8 | H43 | 110.4° | 109.5° |
| C7 | C8 | N9 | 110.5° | 109.5° |
| C8 | C7 | C3 | 111.2° | 109.5° |
| C7 | C8 | H43 | 109.8° | 109.5° |
| C8 | C7 | H45 | 109.1° | 109.5° |
| C8 | C7 | H46 | 109.0° | 109.5° |
| C8 | N9 | N10 | 123.9° | 120.0° |
| N9 | C8 | H43 | 111.3° | 109.5° |
| C7 | C3 | C2 | 120.7° | 120.0° |
| C7 | C3 | C4 | 120.3° | 120.0° |
| C3 | C7 | H45 | 109.1° | 109.5° |
| C3 | C7 | H46 | 109.1° | 109.5° |
| N9 | N10 | N11 | 176.5° | 180.0° |
| C2 | C3 | C4 | 119.0° | 120.0° |
| C3 | C2 | C1 | 120.4° | 120.0° |
| C3 | C2 | H47 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C3 | C4 | H49 | 119.6° | 120.0° |
| C2 | C1 | C6 | 120.2° | 120.0° |
| C1 | C2 | H47 | 119.9° | 120.0° |
| C2 | C1 | H48 | 119.9° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C5 | C4 | H49 | 119.6° | 120.0° |
| C4 | C5 | H50 | 120.2° | 120.0° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C6 | C1 | H48 | 119.9° | 120.0° |
| C1 | C6 | H51 | 120.0° | 120.0° |
| C6 | C5 | H50 | 120.2° | 120.0° |
| C5 | C6 | H51 | 120.0° | 120.0° |
| H1 | C51 | H2 | 109.4° | 109.5° |
| H1 | C51 | H3 | 109.4° | 109.5° |
| H2 | C51 | H3 | 109.5° | 109.4° |
| H4 | C47 | H5 | 109.5° | 109.4° |
| H6 | C46 | H7 | 109.4° | 109.4° |
| H9 | C37 | H10 | 109.5° | 109.5° |
| H13 | C44 | H14 | 109.5° | 109.4° |
| H15 | N45 | H16 | 109.5° | 111.0° |
| H22 | C29 | H23 | 109.5° | 109.5° |
| H25 | C32 | H26 | 109.5° | 109.4° |
| H25 | C32 | H27 | 109.5° | 109.5° |
| H26 | C32 | H27 | 109.4° | 109.5° |
| H28 | C31 | H29 | 109.4° | 109.5° |
| H28 | C31 | H30 | 109.5° | 109.5° |
| H29 | C31 | H30 | 109.5° | 109.5° |
| H33 | C16 | H34 | 109.5° | 109.4° |
| H36 | C19 | H37 | 109.4° | 109.5° |
| H36 | C19 | H38 | 109.5° | 109.5° |
| H37 | C19 | H38 | 109.5° | 109.5° |
| H39 | C18 | H40 | 109.5° | 109.5° |
| H39 | C18 | H41 | 109.4° | 109.4° |
| H40 | C18 | H41 | 109.5° | 109.5° |
| H45 | C7 | H46 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O50 | S48 | C47 | C46 | 117.3° | 65.5° |
| O50 | S48 | C47 | C51 | 115.4° | 114.5° |
| O50 | S48 | C47 | O49 | 129.2° | 130.9° |
| O50 | S48 | C51 | O49 | 129.1° | 131.0° |
| O50 | S48 | C51 | H1 | 180.0° | 54.5° |
| O50 | S48 | C51 | H2 | 60.0° | 174.5° |
| O50 | S48 | C51 | H3 | 60.0° | 65.5° |
| O50 | S48 | C47 | H4 | 3.5° | 174.5° |
| O50 | S48 | C47 | H5 | 121.9° | 54.6° |
| C46 | C47 | S48 | H4 | 120.8° | 120.0° |
| C46 | C47 | S48 | H5 | 120.8° | 120.0° |
| C47 | C46 | C36 | H6 | 120.3° | 120.0° |
| C47 | C46 | C36 | H7 | 120.3° | 120.1° |
| C46 | C47 | S48 | C51 | 1.9° | 180.0° |
| C46 | C47 | S48 | O49 | 113.5° | 65.5° |
| C47 | C46 | C36 | C37 | 69.6° | 175.0° |
| C47 | C46 | C36 | N35 | 51.4° | 65.0° |
| C46 | C47 | H4 | H5 | 117.6° | 120.0° |
| C47 | C46 | H6 | H7 | 119.1° | 120.1° |
| C47 | C46 | C36 | H8 | 172.3° | 55.0° |
| S48 | C47 | C46 | C36 | 98.8° | 180.0° |
| C47 | S48 | C51 | O49 | 115.8° | 114.5° |
| C47 | S48 | C51 | H1 | 64.9° | 60.0° |
| C47 | S48 | C51 | H2 | 55.1° | 60.0° |
| C47 | S48 | C51 | H3 | 175.2° | 180.0° |
| S48 | C47 | H4 | H5 | 117.5° | 120.0° |
| S48 | C47 | C46 | H6 | 140.9° | 60.0° |
| S48 | C47 | C46 | H7 | 21.6° | 60.0° |
| C46 | C36 | C37 | N35 | 119.5° | 120.0° |
| C46 | C36 | C37 | H8 | 118.0° | 120.0° |
| C46 | C36 | C37 | C38 | 146.5° | 175.0° |
| C46 | C36 | N35 | H8 | 120.0° | 119.9° |
| C46 | C36 | N35 | C33 | 132.6° | 84.9° |
| C36 | C46 | C47 | H4 | 140.4° | 60.0° |
| C36 | C46 | C47 | H5 | 22.0° | 60.0° |
| C36 | C46 | H6 | H7 | 119.1° | 119.9° |
| C46 | C36 | C37 | H9 | 91.8° | 65.0° |
| C46 | C36 | C37 | H10 | 24.8° | 55.0° |
| C46 | C36 | N35 | H20 | 47.4° | 95.0° |
| S48 | C51 | H1 | H2 | 120.0° | 120.0° |
| S48 | C51 | H1 | H3 | 120.0° | 120.0° |
| S48 | C51 | H2 | H3 | 120.0° | 120.0° |
| C51 | S48 | C47 | H4 | 118.9° | 60.0° |
| C51 | S48 | C47 | H5 | 122.6° | 60.0° |
| O49 | S48 | C51 | H1 | 50.9° | 174.5° |
| O49 | S48 | C51 | H2 | 170.9° | 54.4° |
| O49 | S48 | C51 | H3 | 69.0° | 65.5° |
| O49 | S48 | C47 | H4 | 125.8° | 54.6° |
| O49 | S48 | C47 | H5 | 7.3° | 174.5° |
| C36 | C37 | C38 | H9 | 121.7° | 120.0° |
| C36 | C37 | C38 | H10 | 121.7° | 119.9° |
| C36 | C37 | C38 | C43 | 176.0° | 89.7° |
| C37 | C36 | N35 | H8 | 121.8° | 120.1° |
| C36 | C37 | C38 | C39 | 4.0° | 90.1° |
| C37 | C36 | N35 | C33 | 109.3° | 155.1° |
| C37 | C36 | C46 | H6 | 50.7° | 64.9° |
| C37 | C36 | C46 | H7 | 170.1° | 55.0° |
| C36 | C37 | H9 | H10 | 114.6° | 119.9° |
| C37 | C36 | N35 | H20 | 70.7° | 25.0° |
| C37 | C38 | C43 | C39 | 179.9° | 179.7° |
| C37 | C38 | C43 | C42 | 179.9° | 180.0° |
| C38 | C37 | C36 | N35 | 94.0° | 65.0° |
| C37 | C38 | C39 | C40 | 179.9° | 179.8° |
| C38 | C37 | C36 | H8 | 28.5° | 55.0° |
| C38 | C37 | H9 | H10 | 114.7° | 120.0° |
| C37 | C38 | C43 | H11 | 0.1° | 0.0° |
| C37 | C38 | C39 | H19 | 0.1° | 0.1° |
| C38 | C43 | C42 | H11 | 180.0° | 180.0° |
| C38 | C43 | C42 | C41 | 0.0° | 0.0° |
| C43 | C38 | C39 | C40 | 0.0° | 0.5° |
| C43 | C38 | C37 | H9 | 54.3° | 150.3° |
| C43 | C38 | C37 | H10 | 62.4° | 30.2° |
| C38 | C43 | C42 | H12 | 180.0° | 179.9° |
| C43 | C38 | C39 | H19 | 180.0° | 179.7° |
| C42 | C43 | C38 | C39 | 0.0° | 0.3° |
| C43 | C42 | C41 | H12 | 180.0° | 179.9° |
| C43 | C42 | C41 | C40 | 0.0° | 0.1° |
| C43 | C42 | C41 | C44 | 180.0° | 180.0° |
| C36 | N35 | C33 | H20 | 180.0° | 180.0° |
| C36 | N35 | C33 | O34 | 15.0° | 4.1° |
| C36 | N35 | C33 | C28 | 165.1° | 175.8° |
| N35 | C36 | C46 | H6 | 171.7° | 55.0° |
| N35 | C36 | C46 | H7 | 68.9° | 175.0° |
| N35 | C36 | C37 | H9 | 27.6° | 55.0° |
| N35 | C36 | C37 | H10 | 144.3° | 175.0° |
| C38 | C39 | C40 | H19 | 180.0° | 179.9° |
| C38 | C39 | C40 | C41 | 0.0° | 0.4° |
| C39 | C38 | C37 | H9 | 125.6° | 30.0° |
| C39 | C38 | C37 | H10 | 117.7° | 150.0° |
| C39 | C38 | C43 | H11 | 180.0° | 179.8° |
| C38 | C39 | C40 | H18 | 179.9° | 179.8° |
| C42 | C41 | C40 | C39 | 0.1° | 0.1° |
| C42 | C41 | C40 | C44 | 180.0° | 179.9° |
| C42 | C41 | C44 | N45 | 150.5° | 90.0° |
| C41 | C42 | C43 | H11 | 180.0° | 180.0° |
| C42 | C41 | C44 | H13 | 29.5° | 150.0° |
| C42 | C41 | C44 | H14 | 88.4° | 30.1° |
| C42 | C41 | C40 | H18 | 179.9° | 180.0° |
| C39 | C40 | C41 | H18 | 180.0° | 179.9° |
| C39 | C40 | C41 | C44 | 180.0° | 179.8° |
| C40 | C41 | C44 | N45 | 29.5° | 90.0° |
| C40 | C41 | C42 | H12 | 180.0° | 180.0° |
| C40 | C41 | C44 | H13 | 150.6° | 30.0° |
| C40 | C41 | C44 | H14 | 91.5° | 150.0° |
| C41 | C40 | C39 | H19 | 179.9° | 179.8° |
| C41 | C44 | N45 | H13 | 121.0° | 120.0° |
| C41 | C44 | N45 | H14 | 121.1° | 120.1° |
| C44 | C41 | C42 | H12 | 0.0° | 0.1° |
| C41 | C44 | H13 | H14 | 116.7° | 120.0° |
| C41 | C44 | N45 | H15 | 180.0° | 180.0° |
| C41 | C44 | N45 | H16 | 60.0° | 56.1° |
| C44 | C41 | C40 | H18 | 0.0° | 0.1° |
| N35 | C33 | O34 | C28 | 180.0° | 179.9° |
| N35 | C33 | C28 | C29 | 67.8° | 80.0° |
| N35 | C33 | C28 | N27 | 167.9° | 160.0° |
| C33 | N35 | C36 | H8 | 12.5° | 35.0° |
| N35 | C33 | C28 | H21 | 48.8° | 40.0° |
| N45 | C44 | H13 | H14 | 116.7° | 120.0° |
| C44 | N45 | H15 | H16 | 120.0° | 123.9° |
| O34 | C33 | C28 | C29 | 112.2° | 100.1° |
| O34 | C33 | C28 | N27 | 12.1° | 19.9° |
| O34 | C33 | N35 | H20 | 165.0° | 175.8° |
| O34 | C33 | C28 | H21 | 131.3° | 139.9° |
| C33 | C28 | C29 | N27 | 124.9° | 120.0° |
| C33 | C28 | C29 | H21 | 116.8° | 120.0° |
| C33 | C28 | C29 | C30 | 164.6° | 61.0° |
| C33 | C28 | N27 | H21 | 118.7° | 120.0° |
| C33 | C28 | N27 | C25 | 106.7° | 151.2° |
| C28 | C33 | N35 | H20 | 14.9° | 4.3° |
| C33 | C28 | C29 | H22 | 74.4° | 179.0° |
| C33 | C28 | C29 | H23 | 43.7° | 58.9° |
| C33 | C28 | N27 | H31 | 73.3° | 28.9° |
| C28 | C29 | C30 | H22 | 120.9° | 120.0° |
| C28 | C29 | C30 | H23 | 121.0° | 119.9° |
| C29 | C28 | N27 | H21 | 117.5° | 120.0° |
| C28 | C29 | C30 | C32 | 73.8° | 175.2° |
| C28 | C29 | C30 | C31 | 164.3° | 64.9° |
| C29 | C28 | N27 | C25 | 129.6° | 88.8° |
| C28 | C29 | H22 | H23 | 117.1° | 120.0° |
| C28 | C29 | C30 | H24 | 46.9° | 55.1° |
| C29 | C28 | N27 | H31 | 50.4° | 91.1° |
| C30 | C29 | C28 | N27 | 70.5° | 179.0° |
| C29 | C30 | C32 | C31 | 122.1° | 119.9° |
| C29 | C30 | C32 | H24 | 120.7° | 120.0° |
| C29 | C30 | C31 | H24 | 117.4° | 120.0° |
| C30 | C29 | C28 | H21 | 47.8° | 58.9° |
| C30 | C29 | H22 | H23 | 117.0° | 120.0° |
| C29 | C30 | C32 | H25 | 180.0° | 60.1° |
| C29 | C30 | C32 | H26 | 60.0° | 180.0° |
| C29 | C30 | C32 | H27 | 60.0° | 60.0° |
| C29 | C30 | C31 | H28 | 180.0° | 63.1° |
| C29 | C30 | C31 | H29 | 60.0° | 176.9° |
| C29 | C30 | C31 | H30 | 60.0° | 56.9° |
| C28 | N27 | C25 | H31 | 180.0° | 180.0° |
| C28 | N27 | C25 | O26 | 7.8° | 4.8° |
| C28 | N27 | C25 | C15 | 172.9° | 175.2° |
| N27 | C28 | C29 | H22 | 50.5° | 59.0° |
| N27 | C28 | C29 | H23 | 168.6° | 61.1° |
| C32 | C30 | C31 | H24 | 117.3° | 120.0° |
| C32 | C30 | C29 | H22 | 165.2° | 64.8° |
| C32 | C30 | C29 | H23 | 47.1° | 55.2° |
| C30 | C32 | H25 | H26 | 120.0° | 120.0° |
| C30 | C32 | H25 | H27 | 120.0° | 120.0° |
| C30 | C32 | H26 | H27 | 120.0° | 120.0° |
| C32 | C30 | C31 | H28 | 54.7° | 56.8° |
| C32 | C30 | C31 | H29 | 174.6° | 63.2° |
| C32 | C30 | C31 | H30 | 65.3° | 176.9° |
| C31 | C30 | C29 | H22 | 43.4° | 55.1° |
| C31 | C30 | C29 | H23 | 74.7° | 175.1° |
| C31 | C30 | C32 | H25 | 57.9° | 180.0° |
| C31 | C30 | C32 | H26 | 62.1° | 60.0° |
| C31 | C30 | C32 | H27 | 178.0° | 60.0° |
| C30 | C31 | H28 | H29 | 120.0° | 120.0° |
| C30 | C31 | H28 | H30 | 120.0° | 120.0° |
| C30 | C31 | H29 | H30 | 120.0° | 119.9° |
| N27 | C25 | O26 | C15 | 179.3° | 180.0° |
| N27 | C25 | C15 | C16 | 108.5° | 80.9° |
| N27 | C25 | C15 | N14 | 131.0° | 159.2° |
| C25 | N27 | C28 | H21 | 12.1° | 31.2° |
| N27 | C25 | C15 | H32 | 11.5° | 39.2° |
| O26 | C25 | C15 | C16 | 72.2° | 99.1° |
| O26 | C25 | C15 | N14 | 48.3° | 20.8° |
| O26 | C25 | N27 | H31 | 172.2° | 175.3° |
| O26 | C25 | C15 | H32 | 167.8° | 140.8° |
| C25 | C15 | C16 | C17 | 116.9° | 64.7° |
| C25 | C15 | C16 | N14 | 121.5° | 119.9° |
| C25 | C15 | C16 | H32 | 120.4° | 120.1° |
| C25 | C15 | N14 | H32 | 119.2° | 120.0° |
| C25 | C15 | N14 | C12 | 81.4° | 151.1° |
| C15 | C25 | N27 | H31 | 7.1° | 4.8° |
| C25 | C15 | C16 | H33 | 4.1° | 175.3° |
| C25 | C15 | C16 | H34 | 122.1° | 55.3° |
| C25 | C15 | N14 | H42 | 98.6° | 28.9° |
| C19 | C17 | C16 | C18 | 120.4° | 120.1° |
| C19 | C17 | C16 | H35 | 118.2° | 120.0° |
| C19 | C17 | C18 | H35 | 117.5° | 120.0° |
| C19 | C17 | C16 | C15 | 169.5° | 173.4° |
| C19 | C17 | C16 | H33 | 48.5° | 66.6° |
| C19 | C17 | C16 | H34 | 69.5° | 53.3° |
| C17 | C19 | H36 | H37 | 120.0° | 120.0° |
| C17 | C19 | H36 | H38 | 120.0° | 119.9° |
| C17 | C19 | H37 | H38 | 120.0° | 120.0° |
| C19 | C17 | C18 | H39 | 180.0° | 64.3° |
| C19 | C17 | C18 | H40 | 60.0° | 175.7° |
| C19 | C17 | C18 | H41 | 60.0° | 55.6° |
| C16 | C17 | C18 | H35 | 121.4° | 120.0° |
| C17 | C16 | C15 | H33 | 121.0° | 120.0° |
| C17 | C16 | C15 | H34 | 121.0° | 120.0° |
| C17 | C16 | C15 | N14 | 121.6° | 175.3° |
| C17 | C16 | C15 | H32 | 3.5° | 55.4° |
| C17 | C16 | H33 | H34 | 116.9° | 120.0° |
| C16 | C17 | C19 | H36 | 180.0° | 59.9° |
| C16 | C17 | C19 | H37 | 60.0° | 180.0° |
| C16 | C17 | C19 | H38 | 60.0° | 60.0° |
| C16 | C17 | C18 | H39 | 59.0° | 175.6° |
| C16 | C17 | C18 | H40 | 61.0° | 55.6° |
| C16 | C17 | C18 | H41 | 178.9° | 64.4° |
| C18 | C17 | C16 | C15 | 70.1° | 66.6° |
| C18 | C17 | C16 | H33 | 168.9° | 53.4° |
| C18 | C17 | C16 | H34 | 50.9° | 173.4° |
| C18 | C17 | C19 | H36 | 55.7° | 180.0° |
| C18 | C17 | C19 | H37 | 64.3° | 60.0° |
| C18 | C17 | C19 | H38 | 175.7° | 60.0° |
| C17 | C18 | H39 | H40 | 120.0° | 120.1° |
| C17 | C18 | H39 | H41 | 120.0° | 119.9° |
| C17 | C18 | H40 | H41 | 120.0° | 120.0° |
| C16 | C15 | N14 | H32 | 117.2° | 120.0° |
| C16 | C15 | N14 | C12 | 155.1° | 89.0° |
| C15 | C16 | H33 | H34 | 116.9° | 120.0° |
| C15 | C16 | C17 | H35 | 51.3° | 53.3° |
| C16 | C15 | N14 | H42 | 24.9° | 91.1° |
| C15 | N14 | C12 | H42 | 180.0° | 180.0° |
| C15 | N14 | C12 | O13 | 25.1° | 4.7° |
| C15 | N14 | C12 | C8 | 154.9° | 175.0° |
| N14 | C15 | C16 | H33 | 117.4° | 55.3° |
| N14 | C15 | C16 | H34 | 0.6° | 64.6° |
| N14 | C12 | O13 | C8 | 179.9° | 179.7° |
| N14 | C12 | C8 | C7 | 120.6° | 79.8° |
| N14 | C12 | C8 | N9 | 121.1° | 160.3° |
| C12 | N14 | C15 | H32 | 37.8° | 31.0° |
| N14 | C12 | C8 | H43 | 3.1° | 40.3° |
| O13 | C12 | C8 | C7 | 59.3° | 100.0° |
| O13 | C12 | C8 | N9 | 59.0° | 20.0° |
| O13 | C12 | N14 | H42 | 154.9° | 175.3° |
| O13 | C12 | C8 | H43 | 177.0° | 140.0° |
| C12 | C8 | C7 | N9 | 112.9° | 120.0° |
| C12 | C8 | C7 | H43 | 124.0° | 120.0° |
| C12 | C8 | N9 | H43 | 117.3° | 120.0° |
| C12 | C8 | C7 | C3 | 177.0° | 175.0° |
| C12 | C8 | N9 | N10 | 97.2° | 175.0° |
| C8 | C12 | N14 | H42 | 25.1° | 5.0° |
| C12 | C8 | C7 | H45 | 56.8° | 64.9° |
| C12 | C8 | C7 | H46 | 62.7° | 55.0° |
| C7 | C8 | N9 | H43 | 122.2° | 120.0° |
| C8 | C7 | C3 | H45 | 120.3° | 120.1° |
| C8 | C7 | C3 | H46 | 120.2° | 120.0° |
| C7 | C8 | N9 | N10 | 142.4° | 65.0° |
| C8 | C7 | C3 | C2 | 97.5° | 90.0° |
| C8 | C7 | C3 | C4 | 83.2° | 90.2° |
| C8 | C7 | H45 | H46 | 119.2° | 120.0° |
| N9 | C8 | C7 | C3 | 64.1° | 65.0° |
| C8 | N9 | N10 | N11 | 1.0° | 151.1° |
| N9 | C8 | C7 | H45 | 56.1° | 55.0° |
| N9 | C8 | C7 | H46 | 175.6° | 175.0° |
| C7 | C3 | C2 | C4 | 179.3° | 179.8° |
| C7 | C3 | C2 | C1 | 179.8° | 179.9° |
| C7 | C3 | C4 | C5 | 179.9° | 180.0° |
| C3 | C7 | C8 | H43 | 58.9° | 55.0° |
| C3 | C7 | H45 | H46 | 119.2° | 119.9° |
| C7 | C3 | C2 | H47 | 0.3° | 0.0° |
| C7 | C3 | C4 | H49 | 0.1° | 0.1° |
| N10 | N9 | C8 | H43 | 20.2° | 55.0° |
| C3 | C2 | C1 | H47 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.3° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C2 | C3 | C7 | H45 | 142.2° | 30.1° |
| C2 | C3 | C7 | H46 | 22.8° | 150.0° |
| C3 | C2 | C1 | H48 | 179.9° | 180.0° |
| C2 | C3 | C4 | H49 | 179.4° | 179.7° |
| C4 | C3 | C2 | C1 | 0.4° | 0.3° |
| C3 | C4 | C5 | H49 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C3 | C7 | H45 | 37.1° | 149.7° |
| C4 | C3 | C7 | H46 | 156.6° | 29.8° |
| C4 | C3 | C2 | H47 | 179.6° | 179.8° |
| C3 | C4 | C5 | H50 | 179.5° | 179.9° |
| C2 | C1 | C6 | H48 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.2° |
| C2 | C1 | C6 | H51 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.2° |
| C4 | C5 | C6 | H50 | 180.0° | 179.9° |
| C4 | C5 | C6 | H51 | 179.8° | 180.0° |
| C1 | C6 | C5 | H51 | 180.0° | 179.8° |
| C6 | C1 | C2 | H47 | 179.9° | 180.0° |
| C1 | C6 | C5 | H50 | 179.8° | 179.7° |
| C5 | C6 | C1 | H48 | 180.0° | 179.8° |
| C6 | C5 | C4 | H49 | 179.5° | 180.0° |
| H1 | C51 | H2 | H3 | 119.9° | 120.0° |
| H4 | C47 | C46 | H6 | 20.1° | 180.0° |
| H4 | C47 | C46 | H7 | 99.2° | 60.0° |
| H5 | C47 | C46 | H6 | 98.3° | 60.0° |
| H5 | C47 | C46 | H7 | 142.3° | 180.0° |
| H6 | C46 | C36 | H8 | 67.4° | 175.0° |
| H7 | C46 | C36 | H8 | 52.0° | 65.1° |
| H8 | C36 | C37 | H9 | 150.2° | 175.0° |
| H8 | C36 | C37 | H10 | 93.2° | 65.0° |
| H8 | C36 | N35 | H20 | 167.5° | 145.0° |
| H11 | C43 | C42 | H12 | 0.0° | 0.1° |
| H13 | C44 | N45 | H15 | 58.9° | 60.0° |
| H13 | C44 | N45 | H16 | 179.0° | 176.1° |
| H14 | C44 | N45 | H15 | 59.0° | 59.9° |
| H14 | C44 | N45 | H16 | 61.1° | 64.0° |
| H18 | C40 | C39 | H19 | 0.1° | 0.1° |
| H21 | C28 | C29 | H22 | 168.8° | 61.0° |
| H21 | C28 | C29 | H23 | 73.1° | 178.9° |
| H21 | C28 | N27 | H31 | 167.9° | 148.9° |
| H22 | C29 | C30 | H24 | 74.1° | 175.1° |
| H23 | C29 | C30 | H24 | 167.8° | 64.8° |
| H24 | C30 | C32 | H25 | 59.3° | 60.0° |
| H24 | C30 | C32 | H26 | 179.3° | 60.0° |
| H24 | C30 | C32 | H27 | 60.7° | 180.0° |
| H24 | C30 | C31 | H28 | 62.6° | 176.8° |
| H24 | C30 | C31 | H29 | 57.4° | 56.8° |
| H24 | C30 | C31 | H30 | 177.4° | 63.1° |
| H25 | C32 | H26 | H27 | 120.0° | 120.0° |
| H28 | C31 | H29 | H30 | 120.0° | 120.1° |
| H32 | C15 | C16 | H33 | 124.5° | 64.6° |
| H32 | C15 | C16 | H34 | 117.5° | 175.4° |
| H32 | C15 | N14 | H42 | 142.2° | 148.9° |
| H33 | C16 | C17 | H35 | 69.7° | 173.3° |
| H34 | C16 | C17 | H35 | 172.3° | 66.7° |
| H35 | C17 | C19 | H36 | 61.8° | 60.1° |
| H35 | C17 | C19 | H37 | 178.2° | 60.0° |
| H35 | C17 | C19 | H38 | 58.2° | 180.0° |
| H35 | C17 | C18 | H39 | 62.5° | 55.7° |
| H35 | C17 | C18 | H40 | 177.5° | 64.4° |
| H35 | C17 | C18 | H41 | 57.5° | 175.6° |
| H36 | C19 | H37 | H38 | 120.0° | 120.0° |
| H39 | C18 | H40 | H41 | 120.0° | 120.0° |
| H43 | C8 | C7 | H45 | 179.2° | 175.0° |
| H43 | C8 | C7 | H46 | 61.3° | 65.1° |
| H47 | C2 | C1 | H48 | 0.1° | 0.0° |
| H48 | C1 | C6 | H51 | 0.0° | 0.0° |
| H49 | C4 | C5 | H50 | 0.5° | 0.0° |
| H50 | C5 | C6 | H51 | 0.2° | 0.1° |
