GRT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | N10 | doub | 1.12Å | 1.35Å | |
| N10 | N9 | doub | 1.12Å | 1.35Å | |
| N9 | C8 | sing | 1.46Å | 1.47Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C12 | sing | 1.51Å | 1.50Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C19 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | O13 | doub | 1.21Å | 1.23Å | |
| C12 | N14 | sing | 1.35Å | 1.33Å | |
| C3 | C7 | sing | 1.51Å | 1.40Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| N14 | C15 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C25 | sing | 1.51Å | 1.52Å | |
| C25 | O26 | doub | 1.21Å | 1.24Å | |
| C25 | N27 | sing | 1.35Å | 1.33Å | |
| N27 | C28 | sing | 1.47Å | 1.46Å | |
| C28 | C33 | sing | 1.51Å | 1.49Å | |
| O34 | C33 | doub | 1.21Å | 1.23Å | |
| C33 | N35 | sing | 1.35Å | 1.33Å | |
| C40 | C39 | doub | 1.38Å | 1.38Å | Aromatic |
| C40 | C41 | sing | 1.38Å | 1.39Å | Aromatic |
| C44 | N45 | sing | 1.47Å | 1.45Å | |
| C44 | C41 | sing | 1.51Å | 1.39Å | |
| C39 | C38 | sing | 1.38Å | 1.41Å | Aromatic |
| C41 | C42 | doub | 1.38Å | 1.40Å | Aromatic |
| N35 | C36 | sing | 1.46Å | 1.46Å | |
| C51 | S48 | sing | 1.81Å | 1.78Å | |
| C36 | C46 | sing | 1.53Å | 1.55Å | |
| C36 | C37 | sing | 1.53Å | 1.57Å | |
| C38 | C37 | sing | 1.51Å | 1.40Å | |
| C38 | C43 | doub | 1.38Å | 1.40Å | Aromatic |
| C42 | C43 | sing | 1.38Å | 1.40Å | Aromatic |
| C46 | C47 | sing | 1.53Å | 1.55Å | |
| C47 | S48 | sing | 1.81Å | 1.83Å | |
| S48 | O49 | doub | 1.42Å | 1.52Å | |
| S48 | O50 | doub | 1.42Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C39 | H11 | sing | 1.08Å | 1.08Å | |
| C40 | 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 | |
| C42 | H18 | sing | 1.08Å | 1.08Å | |
| C43 | H19 | sing | 1.08Å | 1.08Å | |
| C37 | H20 | sing | 1.09Å | 1.10Å | |
| C37 | H21 | sing | 1.09Å | 1.10Å | |
| C36 | H22 | sing | 1.09Å | 1.10Å | |
| C46 | H23 | sing | 1.09Å | 1.10Å | |
| C46 | H24 | sing | 1.09Å | 1.10Å | |
| C47 | H25 | sing | 1.09Å | 1.10Å | |
| C47 | H26 | sing | 1.09Å | 1.10Å | |
| C51 | H27 | sing | 1.09Å | 1.10Å | |
| C51 | H28 | sing | 1.09Å | 1.10Å | |
| C51 | H29 | sing | 1.09Å | 1.10Å | |
| N35 | H30 | sing | 0.97Å | 1.00Å | |
| N27 | H31 | sing | 0.97Å | 1.00Å | |
| C16 | H32 | sing | 1.09Å | 1.10Å | |
| C16 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C18 | H37 | sing | 1.09Å | 1.10Å | |
| C18 | H38 | sing | 1.09Å | 1.10Å | |
| C18 | H39 | sing | 1.09Å | 1.10Å | |
| N14 | H40 | sing | 0.97Å | 1.00Å | |
| C1 | H42 | sing | 1.08Å | 1.08Å | |
| C2 | H43 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | N10 | N9 | 178.7° | 180.0° |
| N10 | N9 | C8 | 116.2° | 120.0° |
| N9 | C8 | C12 | 107.5° | 109.5° |
| N9 | C8 | C7 | 112.2° | 109.4° |
| N9 | C8 | H6 | 111.5° | 109.5° |
| C2 | C1 | C6 | 119.5° | 120.0° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C2 | C1 | H42 | 120.3° | 120.0° |
| C1 | C2 | H43 | 119.5° | 120.0° |
| C1 | C6 | C5 | 119.8° | 120.0° |
| C1 | C6 | H3 | 120.1° | 120.0° |
| C6 | C1 | H42 | 120.3° | 120.0° |
| C2 | C3 | C7 | 120.9° | 120.0° |
| C2 | C3 | C4 | 119.0° | 120.0° |
| C3 | C2 | H43 | 119.5° | 120.0° |
| C12 | C8 | C7 | 103.8° | 109.4° |
| C8 | C12 | O13 | 119.7° | 120.0° |
| C8 | C12 | N14 | 115.8° | 120.0° |
| C12 | C8 | H6 | 111.0° | 109.5° |
| C8 | C7 | C3 | 113.7° | 109.5° |
| C8 | C7 | H4 | 108.4° | 109.4° |
| C8 | C7 | H5 | 108.4° | 109.5° |
| C7 | C8 | H6 | 110.5° | 109.4° |
| C6 | C5 | C4 | 120.6° | 120.0° |
| C6 | C5 | H2 | 119.7° | 120.0° |
| C5 | C6 | H3 | 120.1° | 120.0° |
| C18 | C17 | C19 | 110.1° | 109.5° |
| C18 | C17 | C16 | 109.7° | 109.5° |
| C18 | C17 | H8 | 108.8° | 109.4° |
| C17 | C18 | H37 | 109.5° | 109.5° |
| C17 | C18 | H38 | 109.5° | 109.4° |
| C17 | C18 | H39 | 109.5° | 109.5° |
| C19 | C17 | C16 | 110.8° | 109.5° |
| C19 | C17 | H8 | 108.7° | 109.5° |
| C17 | C19 | H34 | 109.5° | 109.5° |
| C17 | C19 | H35 | 109.4° | 109.5° |
| C17 | C19 | H36 | 109.4° | 109.5° |
| C17 | C16 | C15 | 110.2° | 109.5° |
| C16 | C17 | H8 | 108.7° | 109.4° |
| C17 | C16 | H32 | 109.3° | 109.4° |
| C17 | C16 | H33 | 109.3° | 109.4° |
| O13 | C12 | N14 | 124.4° | 120.0° |
| C12 | N14 | C15 | 119.3° | 120.0° |
| C12 | N14 | H40 | 120.3° | 120.1° |
| C7 | C3 | C4 | 120.1° | 120.0° |
| C3 | C7 | H4 | 108.4° | 109.5° |
| C3 | C7 | H5 | 108.4° | 109.5° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H1 | 120.0° | 120.0° |
| N14 | C15 | C16 | 113.0° | 109.5° |
| N14 | C15 | C25 | 102.6° | 109.5° |
| N14 | C15 | H7 | 110.9° | 109.5° |
| C15 | N14 | H40 | 120.4° | 120.0° |
| C5 | C4 | H1 | 120.0° | 120.0° |
| C4 | C5 | H2 | 119.7° | 120.0° |
| C16 | C15 | C25 | 110.1° | 109.5° |
| C16 | C15 | H7 | 109.9° | 109.5° |
| C15 | C16 | H32 | 109.3° | 109.5° |
| C15 | C16 | H33 | 109.3° | 109.5° |
| C15 | C25 | O26 | 120.7° | 120.0° |
| C15 | C25 | N27 | 114.5° | 120.0° |
| C25 | C15 | H7 | 110.1° | 109.4° |
| O26 | C25 | N27 | 124.6° | 120.0° |
| C25 | N27 | C28 | 121.5° | 120.0° |
| C25 | N27 | H31 | 119.2° | 120.0° |
| N27 | C28 | C33 | 105.5° | 109.4° |
| N27 | C28 | H9 | 110.5° | 109.5° |
| N27 | C28 | H10 | 110.4° | 109.4° |
| C28 | N27 | H31 | 119.3° | 120.0° |
| C28 | C33 | O34 | 122.7° | 120.1° |
| C28 | C33 | N35 | 111.7° | 120.0° |
| C33 | C28 | H9 | 110.4° | 109.5° |
| C33 | C28 | H10 | 110.5° | 109.5° |
| O34 | C33 | N35 | 125.6° | 120.0° |
| C33 | N35 | C36 | 123.1° | 120.0° |
| C33 | N35 | H30 | 118.5° | 120.0° |
| C39 | C40 | C41 | 120.7° | 120.0° |
| C40 | C39 | C38 | 121.4° | 120.0° |
| C40 | C39 | H11 | 119.3° | 120.0° |
| C39 | C40 | H12 | 119.6° | 120.1° |
| C40 | C41 | C44 | 118.2° | 120.0° |
| C40 | C41 | C42 | 119.3° | 120.0° |
| C41 | C40 | H12 | 119.7° | 120.0° |
| N45 | C44 | C41 | 113.4° | 109.5° |
| N45 | C44 | H13 | 108.4° | 109.5° |
| N45 | C44 | H14 | 108.5° | 109.5° |
| C44 | N45 | H15 | 109.5° | 111.0° |
| C44 | N45 | H16 | 109.5° | 111.0° |
| C44 | C41 | C42 | 122.5° | 120.0° |
| C41 | C44 | H13 | 108.5° | 109.4° |
| C41 | C44 | H14 | 108.5° | 109.5° |
| C39 | C38 | C37 | 125.7° | 120.0° |
| C39 | C38 | C43 | 117.3° | 120.0° |
| C38 | C39 | H11 | 119.3° | 120.0° |
| C41 | C42 | C43 | 120.0° | 120.0° |
| C41 | C42 | H18 | 120.0° | 120.0° |
| N35 | C36 | C46 | 107.5° | 109.5° |
| N35 | C36 | C37 | 107.3° | 109.5° |
| N35 | C36 | H22 | 109.5° | 109.5° |
| C36 | N35 | H30 | 118.5° | 120.0° |
| C51 | S48 | C47 | 113.5° | 101.9° |
| C51 | S48 | O49 | 108.9° | 108.6° |
| C51 | S48 | O50 | 109.9° | 108.5° |
| S48 | C51 | H27 | 109.5° | 109.5° |
| S48 | C51 | H28 | 109.5° | 109.5° |
| S48 | C51 | H29 | 109.4° | 109.5° |
| C46 | C36 | C37 | 116.1° | 109.5° |
| C36 | C46 | C47 | 111.0° | 109.5° |
| C46 | C36 | H22 | 108.3° | 109.5° |
| C36 | C46 | H23 | 109.1° | 109.5° |
| C36 | C46 | H24 | 109.1° | 109.5° |
| C36 | C37 | C38 | 112.0° | 109.4° |
| C36 | C37 | H20 | 108.8° | 109.5° |
| C36 | C37 | H21 | 108.8° | 109.5° |
| C37 | C36 | H22 | 108.1° | 109.5° |
| C37 | C38 | C43 | 117.0° | 120.0° |
| C38 | C37 | H20 | 108.8° | 109.5° |
| C38 | C37 | H21 | 108.9° | 109.5° |
| C38 | C43 | C42 | 121.3° | 120.0° |
| C38 | C43 | H19 | 119.3° | 120.0° |
| C43 | C42 | H18 | 120.0° | 120.1° |
| C42 | C43 | H19 | 119.3° | 120.0° |
| C46 | C47 | S48 | 115.0° | 109.5° |
| C47 | C46 | H23 | 109.1° | 109.5° |
| C47 | C46 | H24 | 109.1° | 109.5° |
| C46 | C47 | H25 | 108.1° | 109.5° |
| C46 | C47 | H26 | 108.1° | 109.5° |
| C47 | S48 | O49 | 108.7° | 108.6° |
| C47 | S48 | O50 | 109.2° | 108.5° |
| S48 | C47 | H25 | 108.1° | 109.5° |
| S48 | C47 | H26 | 108.1° | 109.4° |
| O49 | S48 | O50 | 106.5° | 119.3° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H9 | C28 | H10 | 109.5° | 109.5° |
| H13 | C44 | H14 | 109.5° | 109.4° |
| H15 | N45 | H16 | 109.5° | 111.0° |
| H20 | C37 | H21 | 109.5° | 109.5° |
| H23 | C46 | H24 | 109.5° | 109.5° |
| H25 | C47 | H26 | 109.5° | 109.5° |
| H27 | C51 | H28 | 109.4° | 109.4° |
| H27 | C51 | H29 | 109.5° | 109.4° |
| H28 | C51 | H29 | 109.5° | 109.5° |
| H32 | C16 | H33 | 109.5° | 109.4° |
| H34 | C19 | H35 | 109.4° | 109.5° |
| H34 | C19 | H36 | 109.5° | 109.4° |
| H35 | C19 | H36 | 109.5° | 109.5° |
| H37 | C18 | H38 | 109.5° | 109.5° |
| H37 | C18 | H39 | 109.5° | 109.4° |
| H38 | C18 | H39 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | N10 | N9 | C8 | 3.3° | 100.4° |
| N10 | N9 | C8 | C12 | 106.1° | 175.0° |
| N10 | N9 | C8 | C7 | 140.3° | 65.1° |
| N10 | N9 | C8 | H6 | 15.7° | 54.9° |
| N9 | C8 | C12 | C7 | 119.0° | 120.0° |
| N9 | C8 | C12 | H6 | 122.2° | 120.1° |
| N9 | C8 | C7 | H6 | 125.2° | 120.0° |
| N9 | C8 | C12 | O13 | 45.4° | 19.9° |
| N9 | C8 | C12 | N14 | 138.1° | 160.0° |
| N9 | C8 | C7 | C3 | 69.2° | 65.0° |
| N9 | C8 | C7 | H4 | 51.4° | 55.0° |
| N9 | C8 | C7 | H5 | 170.2° | 175.0° |
| C2 | C1 | C6 | H42 | 180.0° | 179.7° |
| C1 | C2 | C3 | H43 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.2° | 0.3° |
| C1 | C2 | C3 | C7 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C2 | C1 | C6 | H3 | 179.8° | 179.8° |
| C6 | C1 | C2 | C3 | 1.0° | 0.3° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H2 | 179.9° | 179.9° |
| C6 | C1 | C2 | H43 | 179.1° | 180.0° |
| C2 | C3 | C7 | C8 | 60.0° | 90.0° |
| C2 | C3 | C7 | C4 | 178.2° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.3° |
| C2 | C3 | C4 | H1 | 179.0° | 179.9° |
| C2 | C3 | C7 | H4 | 60.6° | 150.0° |
| C2 | C3 | C7 | H5 | 179.4° | 30.0° |
| C3 | C2 | C1 | H42 | 179.0° | 180.0° |
| C12 | C8 | C7 | H6 | 119.1° | 120.0° |
| C8 | C12 | O13 | N14 | 176.2° | 179.9° |
| C12 | C8 | C7 | C3 | 175.1° | 175.0° |
| C8 | C12 | N14 | C15 | 173.3° | 174.9° |
| C12 | C8 | C7 | H4 | 64.3° | 65.0° |
| C12 | C8 | C7 | H5 | 54.4° | 55.0° |
| C8 | C12 | N14 | H40 | 6.7° | 5.1° |
| C7 | C8 | C12 | O13 | 73.6° | 100.1° |
| C7 | C8 | C12 | N14 | 102.9° | 80.0° |
| C8 | C7 | C3 | H4 | 120.6° | 120.0° |
| C8 | C7 | C3 | H5 | 120.6° | 120.0° |
| C8 | C7 | C3 | C4 | 121.8° | 90.0° |
| C8 | C7 | H4 | H5 | 118.1° | 120.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.3° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 179.7° | 179.9° |
| C5 | C6 | C1 | H42 | 179.8° | 180.0° |
| C18 | C17 | C19 | C16 | 121.5° | 120.0° |
| C18 | C17 | C19 | H8 | 119.1° | 120.0° |
| C18 | C17 | C16 | H8 | 118.8° | 119.9° |
| C18 | C17 | C16 | C15 | 171.3° | 174.1° |
| C18 | C17 | C16 | H32 | 68.6° | 65.9° |
| C18 | C17 | C16 | H33 | 51.2° | 54.0° |
| C18 | C17 | C19 | H34 | 180.0° | 56.4° |
| C18 | C17 | C19 | H35 | 60.0° | 63.7° |
| C18 | C17 | C19 | H36 | 60.0° | 176.3° |
| C17 | C18 | H37 | H38 | 120.0° | 120.0° |
| C17 | C18 | H37 | H39 | 120.0° | 120.0° |
| C17 | C18 | H38 | H39 | 120.0° | 120.0° |
| C19 | C17 | C16 | H8 | 119.4° | 120.0° |
| C19 | C17 | C16 | C15 | 66.8° | 65.9° |
| C19 | C17 | C16 | H32 | 53.2° | 54.1° |
| C19 | C17 | C16 | H33 | 173.1° | 174.1° |
| C17 | C19 | H34 | H35 | 120.0° | 120.1° |
| C17 | C19 | H34 | H36 | 120.0° | 120.0° |
| C17 | C19 | H35 | H36 | 120.0° | 120.0° |
| C19 | C17 | C18 | H37 | 180.0° | 180.0° |
| C19 | C17 | C18 | H38 | 60.0° | 59.9° |
| C19 | C17 | C18 | H39 | 60.0° | 60.0° |
| C17 | C16 | C15 | N14 | 73.4° | 173.5° |
| C17 | C16 | C15 | H32 | 120.1° | 120.0° |
| C17 | C16 | C15 | H33 | 120.1° | 120.0° |
| C17 | C16 | C15 | C25 | 172.5° | 66.5° |
| C17 | C16 | C15 | H7 | 51.0° | 53.5° |
| C17 | C16 | H32 | H33 | 119.7° | 119.9° |
| C16 | C17 | C19 | H34 | 58.5° | 63.7° |
| C16 | C17 | C19 | H35 | 178.5° | 176.3° |
| C16 | C17 | C19 | H36 | 61.5° | 56.3° |
| C16 | C17 | C18 | H37 | 57.8° | 60.0° |
| C16 | C17 | C18 | H38 | 62.2° | 180.0° |
| C16 | C17 | C18 | H39 | 177.8° | 60.0° |
| O13 | C12 | N14 | C15 | 3.0° | 5.0° |
| O13 | C12 | C8 | H6 | 167.6° | 140.0° |
| O13 | C12 | N14 | H40 | 177.0° | 175.0° |
| C12 | N14 | C15 | H40 | 180.0° | 180.0° |
| C12 | N14 | C15 | C16 | 159.9° | 88.5° |
| C12 | N14 | C15 | C25 | 81.6° | 151.5° |
| N14 | C12 | C8 | H6 | 15.8° | 39.9° |
| C12 | N14 | C15 | H7 | 35.9° | 31.6° |
| C7 | C3 | C4 | C5 | 179.3° | 179.7° |
| C7 | C3 | C4 | H1 | 0.7° | 0.1° |
| C3 | C7 | H4 | H5 | 118.1° | 120.0° |
| C3 | C7 | C8 | H6 | 56.0° | 55.0° |
| C7 | C3 | C2 | H43 | 0.4° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | H2 | 179.7° | 179.8° |
| C4 | C3 | C7 | H4 | 117.6° | 30.0° |
| C4 | C3 | C7 | H5 | 1.2° | 150.0° |
| C4 | C3 | C2 | H43 | 178.6° | 179.7° |
| N14 | C15 | C16 | C25 | 114.1° | 120.0° |
| N14 | C15 | C16 | H7 | 124.5° | 120.0° |
| N14 | C15 | C25 | H7 | 118.1° | 120.0° |
| N14 | C15 | C25 | O26 | 37.1° | 20.4° |
| N14 | C15 | C25 | N27 | 138.6° | 159.6° |
| N14 | C15 | C16 | H32 | 166.5° | 53.5° |
| N14 | C15 | C16 | H33 | 46.6° | 66.5° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C16 | C15 | C25 | H7 | 121.3° | 120.0° |
| C16 | C15 | C25 | O26 | 83.5° | 99.6° |
| C16 | C15 | C25 | N27 | 100.8° | 80.4° |
| C15 | C16 | C17 | H8 | 52.5° | 54.1° |
| C15 | C16 | H32 | H33 | 119.7° | 120.1° |
| C16 | C15 | N14 | H40 | 20.1° | 91.5° |
| C15 | C25 | O26 | N27 | 175.2° | 180.0° |
| C15 | C25 | N27 | C28 | 177.8° | 175.2° |
| C15 | C25 | N27 | H31 | 2.2° | 4.7° |
| C25 | C15 | C16 | H32 | 52.4° | 173.5° |
| C25 | C15 | C16 | H33 | 67.4° | 53.5° |
| C25 | C15 | N14 | H40 | 98.4° | 28.5° |
| O26 | C25 | N27 | C28 | 2.3° | 4.8° |
| O26 | C25 | C15 | H7 | 155.2° | 140.4° |
| O26 | C25 | N27 | H31 | 177.7° | 175.2° |
| C25 | N27 | C28 | H31 | 180.0° | 180.0° |
| C25 | N27 | C28 | C33 | 135.6° | 180.0° |
| N27 | C25 | C15 | H7 | 20.5° | 39.6° |
| C25 | N27 | C28 | H9 | 16.2° | 60.0° |
| C25 | N27 | C28 | H10 | 105.0° | 60.0° |
| N27 | C28 | C33 | H9 | 119.4° | 120.0° |
| N27 | C28 | C33 | H10 | 119.4° | 120.0° |
| N27 | C28 | C33 | O34 | 42.7° | 0.0° |
| N27 | C28 | C33 | N35 | 137.1° | 180.0° |
| N27 | C28 | H9 | H10 | 121.8° | 120.0° |
| C28 | C33 | O34 | N35 | 179.7° | 179.9° |
| C28 | C33 | N35 | C36 | 176.3° | 180.0° |
| C33 | C28 | H9 | H10 | 121.8° | 120.1° |
| C28 | C33 | N35 | H30 | 3.7° | 0.0° |
| C33 | C28 | N27 | H31 | 44.4° | 0.0° |
| O34 | C33 | N35 | C36 | 3.9° | 0.1° |
| O34 | C33 | C28 | H9 | 162.0° | 120.0° |
| O34 | C33 | C28 | H10 | 76.7° | 119.9° |
| O34 | C33 | N35 | H30 | 176.1° | 179.9° |
| C33 | N35 | C36 | H30 | 180.0° | 180.0° |
| C33 | N35 | C36 | C46 | 80.8° | 85.0° |
| C33 | N35 | C36 | C37 | 153.8° | 155.0° |
| N35 | C33 | C28 | H9 | 17.7° | 60.0° |
| N35 | C33 | C28 | H10 | 103.5° | 60.0° |
| C33 | N35 | C36 | H22 | 36.7° | 35.0° |
| C39 | C40 | C41 | H12 | 180.0° | 180.0° |
| C39 | C40 | C41 | C44 | 178.8° | 179.9° |
| C40 | C39 | C38 | H11 | 180.0° | 179.8° |
| C39 | C40 | C41 | C42 | 0.2° | 0.0° |
| C40 | C39 | C38 | C37 | 179.9° | 179.7° |
| C40 | C39 | C38 | C43 | 0.1° | 0.1° |
| C40 | C41 | C44 | N45 | 131.2° | 90.0° |
| C40 | C41 | C44 | C42 | 178.5° | 179.9° |
| C41 | C40 | C39 | C38 | 0.2° | 0.1° |
| C40 | C41 | C42 | C43 | 0.8° | 0.0° |
| C41 | C40 | C39 | H11 | 179.8° | 179.8° |
| C40 | C41 | C44 | H13 | 10.7° | 150.0° |
| C40 | C41 | C44 | H14 | 108.2° | 30.1° |
| C40 | C41 | C42 | H18 | 179.2° | 180.0° |
| N45 | C44 | C41 | H13 | 120.6° | 120.0° |
| N45 | C44 | C41 | H14 | 120.6° | 120.1° |
| N45 | C44 | C41 | C42 | 50.3° | 90.0° |
| N45 | C44 | H13 | H14 | 118.2° | 120.0° |
| C44 | N45 | H15 | H16 | 120.0° | 123.9° |
| C44 | C41 | C42 | C43 | 179.2° | 180.0° |
| C44 | C41 | C40 | H12 | 1.2° | 0.1° |
| C41 | C44 | H13 | H14 | 118.2° | 120.0° |
| C41 | C44 | N45 | H15 | 180.0° | 180.0° |
| C41 | C44 | N45 | H16 | 60.0° | 56.1° |
| C44 | C41 | C42 | H18 | 0.8° | 0.0° |
| C39 | C38 | C37 | C36 | 0.8° | 90.0° |
| C39 | C38 | C37 | C43 | 179.9° | 179.6° |
| C39 | C38 | C43 | C42 | 0.4° | 0.1° |
| C38 | C39 | C40 | H12 | 179.8° | 179.9° |
| C39 | C38 | C43 | H19 | 179.6° | 179.9° |
| C39 | C38 | C37 | H20 | 119.5° | 149.9° |
| C39 | C38 | C37 | H21 | 121.2° | 29.9° |
| C41 | C42 | C43 | C38 | 0.9° | 0.0° |
| C41 | C42 | C43 | H18 | 180.0° | 180.0° |
| C42 | C41 | C40 | H12 | 179.8° | 180.0° |
| C42 | C41 | C44 | H13 | 170.9° | 30.1° |
| C42 | C41 | C44 | H14 | 70.3° | 150.0° |
| C41 | C42 | C43 | H19 | 179.1° | 180.0° |
| N35 | C36 | C46 | C37 | 120.0° | 120.0° |
| N35 | C36 | C46 | H22 | 118.2° | 120.0° |
| N35 | C36 | C37 | H22 | 118.0° | 120.0° |
| N35 | C36 | C37 | C38 | 76.6° | 65.0° |
| N35 | C36 | C46 | C47 | 45.7° | 65.0° |
| N35 | C36 | C37 | H20 | 43.8° | 175.0° |
| N35 | C36 | C37 | H21 | 163.0° | 55.0° |
| N35 | C36 | C46 | H23 | 74.5° | 175.0° |
| N35 | C36 | C46 | H24 | 165.9° | 55.0° |
| C51 | S48 | C47 | C46 | 57.2° | 180.0° |
| C51 | S48 | C47 | O49 | 121.3° | 114.5° |
| C51 | S48 | C47 | O50 | 122.9° | 114.4° |
| C51 | S48 | O49 | O50 | 118.4° | 125.0° |
| C51 | S48 | C47 | H25 | 178.0° | 60.0° |
| C51 | S48 | C47 | H26 | 63.6° | 60.1° |
| S48 | C51 | H27 | H28 | 120.0° | 120.0° |
| S48 | C51 | H27 | H29 | 120.0° | 120.1° |
| S48 | C51 | H28 | H29 | 120.0° | 120.1° |
| C46 | C36 | C37 | H22 | 121.9° | 120.0° |
| C46 | C36 | C37 | C38 | 163.2° | 175.0° |
| C36 | C46 | C47 | H23 | 120.2° | 120.0° |
| C36 | C46 | C47 | H24 | 120.2° | 120.0° |
| C36 | C46 | C47 | S48 | 154.2° | 180.0° |
| C46 | C36 | C37 | H20 | 76.4° | 55.0° |
| C46 | C36 | C37 | H21 | 42.9° | 65.0° |
| C36 | C46 | H23 | H24 | 119.3° | 120.0° |
| C36 | C46 | C47 | H25 | 85.0° | 60.0° |
| C36 | C46 | C47 | H26 | 33.4° | 60.1° |
| C46 | C36 | N35 | H30 | 99.2° | 95.0° |
| C36 | C37 | C38 | H20 | 120.4° | 120.0° |
| C36 | C37 | C38 | H21 | 120.4° | 120.0° |
| C36 | C37 | C38 | C43 | 179.1° | 90.3° |
| C37 | C36 | C46 | C47 | 74.3° | 175.0° |
| C36 | C37 | H20 | H21 | 118.9° | 120.0° |
| C37 | C36 | C46 | H23 | 165.4° | 55.0° |
| C37 | C36 | C46 | H24 | 45.9° | 65.0° |
| C37 | C36 | N35 | H30 | 26.3° | 25.0° |
| C37 | C38 | C43 | C42 | 179.5° | 179.7° |
| C37 | C38 | C39 | H11 | 0.1° | 0.1° |
| C37 | C38 | C43 | H19 | 0.5° | 0.3° |
| C38 | C37 | H20 | H21 | 118.9° | 120.0° |
| C38 | C37 | C36 | H22 | 41.4° | 55.0° |
| C38 | C43 | C42 | H19 | 180.0° | 180.0° |
| C43 | C38 | C39 | H11 | 179.9° | 179.7° |
| C38 | C43 | C42 | H18 | 179.1° | 180.0° |
| C43 | C38 | C37 | H20 | 60.5° | 29.7° |
| C43 | C38 | C37 | H21 | 58.7° | 149.7° |
| C46 | C47 | S48 | H25 | 120.8° | 120.0° |
| C46 | C47 | S48 | H26 | 120.8° | 120.0° |
| C46 | C47 | S48 | O49 | 178.5° | 65.5° |
| C46 | C47 | S48 | O50 | 65.7° | 65.5° |
| C47 | C46 | C36 | H22 | 163.9° | 55.0° |
| C47 | C46 | H23 | H24 | 119.3° | 120.0° |
| C46 | C47 | H25 | H26 | 117.5° | 120.0° |
| C47 | S48 | O49 | O50 | 117.6° | 125.0° |
| S48 | C47 | C46 | H23 | 34.0° | 60.0° |
| S48 | C47 | C46 | H24 | 85.6° | 60.0° |
| S48 | C47 | H25 | H26 | 117.5° | 120.0° |
| C47 | S48 | C51 | H27 | 180.0° | 60.1° |
| C47 | S48 | C51 | H28 | 60.0° | 180.0° |
| C47 | S48 | C51 | H29 | 60.0° | 59.9° |
| O49 | S48 | C47 | H25 | 60.7° | 174.5° |
| O49 | S48 | C47 | H26 | 57.7° | 54.5° |
| O49 | S48 | C51 | H27 | 58.8° | 54.5° |
| O49 | S48 | C51 | H28 | 61.2° | 65.5° |
| O49 | S48 | C51 | H29 | 178.8° | 174.4° |
| O50 | S48 | C47 | H25 | 55.1° | 54.4° |
| O50 | S48 | C47 | H26 | 173.5° | 174.5° |
| O50 | S48 | C51 | H27 | 57.4° | 174.5° |
| O50 | S48 | C51 | H28 | 177.4° | 65.6° |
| O50 | S48 | C51 | H29 | 62.6° | 54.5° |
| H1 | C4 | C5 | H2 | 0.3° | 0.0° |
| H2 | C5 | C6 | H3 | 0.1° | 0.0° |
| H3 | C6 | C1 | H42 | 0.2° | 0.0° |
| H4 | C7 | C8 | H6 | 176.6° | 175.0° |
| H5 | C7 | C8 | H6 | 64.6° | 65.0° |
| H7 | C15 | C16 | H32 | 69.0° | 66.5° |
| H7 | C15 | C16 | H33 | 171.1° | 173.5° |
| H7 | C15 | N14 | H40 | 144.0° | 148.4° |
| H8 | C17 | C16 | H32 | 172.6° | 174.2° |
| H8 | C17 | C16 | H33 | 67.6° | 65.9° |
| H8 | C17 | C19 | H34 | 60.9° | 176.4° |
| H8 | C17 | C19 | H35 | 59.1° | 56.3° |
| H8 | C17 | C19 | H36 | 179.1° | 63.7° |
| H8 | C17 | C18 | H37 | 61.0° | 60.0° |
| H8 | C17 | C18 | H38 | 179.0° | 60.1° |
| H8 | C17 | C18 | H39 | 59.0° | 180.0° |
| H9 | C28 | N27 | H31 | 163.8° | 120.0° |
| H10 | C28 | N27 | H31 | 74.9° | 120.0° |
| H11 | C39 | C40 | H12 | 0.2° | 0.2° |
| H13 | C44 | N45 | H15 | 59.4° | 60.0° |
| H13 | C44 | N45 | H16 | 60.6° | 176.1° |
| H14 | C44 | N45 | H15 | 59.4° | 59.9° |
| H14 | C44 | N45 | H16 | 179.4° | 64.0° |
| H18 | C42 | C43 | H19 | 0.9° | 0.0° |
| H20 | C37 | C36 | H22 | 161.7° | 65.0° |
| H21 | C37 | C36 | H22 | 79.0° | 175.0° |
| H22 | C36 | C46 | H23 | 43.7° | 65.0° |
| H22 | C36 | C46 | H24 | 75.9° | 175.0° |
| H22 | C36 | N35 | H30 | 143.3° | 145.0° |
| H23 | C46 | C47 | H25 | 154.8° | 180.0° |
| H23 | C46 | C47 | H26 | 86.8° | 60.0° |
| H24 | C46 | C47 | H25 | 35.2° | 60.0° |
| H24 | C46 | C47 | H26 | 153.6° | 180.0° |
| H27 | C51 | H28 | H29 | 120.0° | 119.9° |
| H34 | C19 | H35 | H36 | 120.0° | 119.9° |
| H37 | C18 | H38 | H39 | 120.0° | 120.0° |
| H42 | C1 | C2 | H43 | 0.9° | 0.2° |
