GTW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.31Å | 1.35Å | Aromatic |
| N2 | C3 | doub | 1.29Å | 1.35Å | Aromatic |
| C1 | C6 | doub | 1.36Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | S5 | sing | 1.71Å | 1.60Å | Aromatic |
| C42 | C41 | sing | 1.53Å | 1.54Å | |
| C6 | S5 | sing | 1.76Å | 1.68Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.34Å | |
| C7 | O44 | doub | 1.22Å | 1.23Å | |
| C7 | N8 | sing | 1.35Å | 1.34Å | |
| N8 | C9 | sing | 1.47Å | 1.46Å | |
| C41 | C40 | sing | 1.53Å | 1.55Å | |
| C41 | C43 | sing | 1.53Å | 1.54Å | |
| C40 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | O39 | doub | 1.21Å | 1.23Å | |
| C10 | N11 | sing | 1.35Å | 1.34Å | |
| N11 | C12 | sing | 1.46Å | 1.47Å | |
| C35 | C36 | sing | 1.53Å | 1.50Å | |
| C35 | C34 | sing | 1.53Å | 1.51Å | |
| C37 | C36 | sing | 1.53Å | 1.52Å | |
| C37 | C38 | sing | 1.53Å | 1.55Å | |
| C33 | C34 | sing | 1.53Å | 1.51Å | |
| C33 | C38 | sing | 1.53Å | 1.51Å | |
| C33 | C32 | sing | 1.53Å | 1.52Å | |
| C12 | C32 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| O31 | C13 | doub | 1.21Å | 1.23Å | |
| C13 | N14 | sing | 1.35Å | 1.33Å | |
| N22 | C21 | sing | 1.47Å | 1.47Å | |
| C21 | C20 | sing | 1.51Å | 1.40Å | |
| C23 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| N14 | C15 | sing | 1.47Å | 1.48Å | |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C15 | C25 | sing | 1.53Å | 1.55Å | |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.41Å | |
| C28 | S27 | sing | 1.81Å | 1.80Å | |
| O29 | S27 | doub | 1.42Å | 1.53Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| S27 | C26 | sing | 1.81Å | 1.83Å | |
| S27 | O30 | doub | 1.42Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| N8 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C40 | H16 | sing | 1.09Å | 1.10Å | |
| C40 | H17 | sing | 1.09Å | 1.10Å | |
| C41 | H18 | sing | 1.09Å | 1.10Å | |
| C42 | H19 | sing | 1.09Å | 1.10Å | |
| C42 | H20 | sing | 1.09Å | 1.10Å | |
| C42 | H21 | sing | 1.09Å | 1.10Å | |
| C43 | H22 | sing | 1.09Å | 1.10Å | |
| C43 | H23 | sing | 1.09Å | 1.10Å | |
| C43 | H24 | sing | 1.09Å | 1.10Å | |
| N11 | H25 | sing | 0.97Å | 1.00Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å | |
| C32 | H27 | sing | 1.09Å | 1.10Å | |
| C32 | H28 | sing | 1.09Å | 1.10Å | |
| C33 | H29 | sing | 1.09Å | 1.10Å | |
| C38 | H30 | sing | 1.09Å | 1.10Å | |
| C38 | H31 | sing | 1.09Å | 1.10Å | |
| C37 | H32 | sing | 1.09Å | 1.10Å | |
| C37 | H33 | sing | 1.09Å | 1.10Å | |
| C36 | H34 | sing | 1.09Å | 1.10Å | |
| C36 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H36 | sing | 1.09Å | 1.10Å | |
| C35 | H37 | sing | 1.09Å | 1.10Å | |
| C34 | H38 | sing | 1.09Å | 1.10Å | |
| C34 | H39 | sing | 1.09Å | 1.10Å | |
| N14 | H40 | sing | 0.97Å | 1.00Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C16 | H43 | sing | 1.09Å | 1.10Å | |
| C16 | H44 | sing | 1.09Å | 1.10Å | |
| C23 | H45 | sing | 1.08Å | 1.08Å | |
| N22 | H46 | sing | 1.01Å | 1.00Å | |
| N22 | H47 | sing | 1.01Å | 1.00Å | |
| C19 | H49 | sing | 1.08Å | 1.08Å | |
| C18 | H50 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 113.1° | 117.4° |
| N2 | C1 | C6 | 111.9° | 114.2° |
| N2 | C1 | H13 | 124.1° | 122.9° |
| N2 | C3 | C4 | 128.1° | 124.8° |
| N2 | C3 | S5 | 111.8° | 110.3° |
| C1 | C6 | S5 | 110.0° | 107.8° |
| C1 | C6 | C7 | 128.0° | 126.1° |
| C6 | C1 | H13 | 124.0° | 122.9° |
| C4 | C3 | S5 | 120.0° | 124.8° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.4° |
| C3 | C4 | H3 | 109.5° | 109.4° |
| C3 | S5 | C6 | 93.2° | 90.4° |
| C42 | C41 | C40 | 110.2° | 109.4° |
| C42 | C41 | C43 | 109.4° | 109.5° |
| C42 | C41 | H18 | 108.8° | 109.5° |
| C41 | C42 | H19 | 109.5° | 109.4° |
| C41 | C42 | H20 | 109.5° | 109.5° |
| C41 | C42 | H21 | 109.5° | 109.5° |
| S5 | C6 | C7 | 122.0° | 126.2° |
| C6 | C7 | O44 | 121.0° | 120.1° |
| C6 | C7 | N8 | 115.3° | 120.0° |
| O44 | C7 | N8 | 123.6° | 120.0° |
| C7 | N8 | C9 | 120.3° | 120.0° |
| C7 | N8 | H14 | 119.9° | 120.0° |
| N8 | C9 | C40 | 110.9° | 109.5° |
| N8 | C9 | C10 | 105.6° | 109.4° |
| C9 | N8 | H14 | 119.8° | 120.0° |
| N8 | C9 | H15 | 110.8° | 109.4° |
| C40 | C41 | C43 | 111.0° | 109.5° |
| C41 | C40 | C9 | 108.9° | 109.5° |
| C41 | C40 | H16 | 109.6° | 109.4° |
| C41 | C40 | H17 | 109.6° | 109.4° |
| C40 | C41 | H18 | 108.7° | 109.5° |
| C43 | C41 | H18 | 108.8° | 109.5° |
| C41 | C43 | H22 | 109.5° | 109.5° |
| C41 | C43 | H23 | 109.5° | 109.5° |
| C41 | C43 | H24 | 109.5° | 109.5° |
| C40 | C9 | C10 | 110.1° | 109.5° |
| C40 | C9 | H15 | 109.7° | 109.5° |
| C9 | C40 | H16 | 109.7° | 109.5° |
| C9 | C40 | H17 | 109.6° | 109.5° |
| C9 | C10 | O39 | 120.0° | 120.0° |
| C9 | C10 | N11 | 115.7° | 120.0° |
| C10 | C9 | H15 | 109.7° | 109.5° |
| O39 | C10 | N11 | 124.3° | 120.0° |
| C10 | N11 | C12 | 121.5° | 120.0° |
| C10 | N11 | H25 | 119.2° | 119.9° |
| N11 | C12 | C32 | 112.5° | 109.5° |
| N11 | C12 | C13 | 109.9° | 109.5° |
| C12 | N11 | H25 | 119.2° | 120.1° |
| N11 | C12 | H26 | 110.4° | 109.5° |
| C36 | C35 | C34 | 112.7° | 109.5° |
| C35 | C36 | C37 | 107.2° | 109.5° |
| C35 | C36 | H34 | 110.0° | 109.5° |
| C35 | C36 | H35 | 110.0° | 109.5° |
| C36 | C35 | H36 | 108.7° | 109.5° |
| C36 | C35 | H37 | 108.6° | 109.5° |
| C35 | C34 | C33 | 107.3° | 109.5° |
| C34 | C35 | H36 | 108.7° | 109.5° |
| C34 | C35 | H37 | 108.7° | 109.5° |
| C35 | C34 | H38 | 110.0° | 109.5° |
| C35 | C34 | H39 | 110.0° | 109.5° |
| C36 | C37 | C38 | 108.8° | 109.5° |
| C36 | C37 | H32 | 109.6° | 109.5° |
| C36 | C37 | H33 | 109.6° | 109.5° |
| C37 | C36 | H34 | 110.0° | 109.5° |
| C37 | C36 | H35 | 110.0° | 109.5° |
| C37 | C38 | C33 | 108.3° | 109.5° |
| C37 | C38 | H30 | 109.8° | 109.5° |
| C37 | C38 | H31 | 109.8° | 109.5° |
| C38 | C37 | H32 | 109.7° | 109.5° |
| C38 | C37 | H33 | 109.7° | 109.4° |
| C34 | C33 | C38 | 108.3° | 109.5° |
| C34 | C33 | C32 | 113.9° | 109.5° |
| C34 | C33 | H29 | 109.7° | 109.5° |
| C33 | C34 | H38 | 110.0° | 109.5° |
| C33 | C34 | H39 | 110.0° | 109.5° |
| C38 | C33 | C32 | 105.6° | 109.5° |
| C38 | C33 | H29 | 109.7° | 109.4° |
| C33 | C38 | H30 | 109.8° | 109.5° |
| C33 | C38 | H31 | 109.8° | 109.4° |
| C33 | C32 | C12 | 113.8° | 109.5° |
| C33 | C32 | H27 | 108.3° | 109.5° |
| C33 | C32 | H28 | 108.4° | 109.4° |
| C32 | C33 | H29 | 109.6° | 109.5° |
| C32 | C12 | C13 | 104.5° | 109.5° |
| C32 | C12 | H26 | 109.7° | 109.5° |
| C12 | C32 | H27 | 108.4° | 109.5° |
| C12 | C32 | H28 | 108.4° | 109.5° |
| C12 | C13 | O31 | 121.3° | 120.0° |
| C12 | C13 | N14 | 112.7° | 120.0° |
| C13 | C12 | H26 | 109.8° | 109.5° |
| O31 | C13 | N14 | 125.8° | 120.0° |
| C13 | N14 | C15 | 123.6° | 120.0° |
| C13 | N14 | H40 | 118.2° | 120.0° |
| N22 | C21 | C20 | 113.0° | 109.5° |
| N22 | C21 | H5 | 108.6° | 109.5° |
| N22 | C21 | H6 | 108.6° | 109.5° |
| C21 | N22 | H46 | 109.5° | 111.0° |
| C21 | N22 | H47 | 109.5° | 110.9° |
| C21 | C20 | C23 | 118.6° | 120.0° |
| C21 | C20 | C19 | 122.4° | 120.0° |
| C20 | C21 | H5 | 108.6° | 109.5° |
| C20 | C21 | H6 | 108.6° | 109.5° |
| C20 | C23 | C24 | 120.6° | 120.0° |
| C23 | C20 | C19 | 118.9° | 120.0° |
| C20 | C23 | H45 | 119.7° | 120.0° |
| C23 | C24 | C17 | 121.1° | 120.0° |
| C23 | C24 | H7 | 119.4° | 120.0° |
| C24 | C23 | H45 | 119.7° | 120.0° |
| C20 | C19 | C18 | 120.4° | 120.0° |
| C20 | C19 | H49 | 119.8° | 120.0° |
| C24 | C17 | C18 | 118.1° | 120.0° |
| C24 | C17 | C16 | 125.1° | 120.0° |
| C17 | C24 | H7 | 119.4° | 120.0° |
| N14 | C15 | C16 | 107.8° | 109.5° |
| N14 | C15 | C25 | 110.6° | 109.5° |
| N14 | C15 | H4 | 108.8° | 109.5° |
| C15 | N14 | H40 | 118.2° | 120.0° |
| C19 | C18 | C17 | 120.8° | 120.0° |
| C18 | C19 | H49 | 119.8° | 120.0° |
| C19 | C18 | H50 | 119.6° | 120.0° |
| C16 | C15 | C25 | 113.7° | 109.5° |
| C15 | C16 | C17 | 114.2° | 109.5° |
| C16 | C15 | H4 | 107.9° | 109.5° |
| C15 | C16 | H43 | 108.3° | 109.5° |
| C15 | C16 | H44 | 108.3° | 109.5° |
| C15 | C25 | C26 | 110.9° | 109.5° |
| C25 | C15 | H4 | 107.9° | 109.5° |
| C15 | C25 | H41 | 109.1° | 109.5° |
| C15 | C25 | H42 | 109.1° | 109.5° |
| C18 | C17 | C16 | 116.8° | 120.0° |
| C17 | C18 | H50 | 119.6° | 120.0° |
| C17 | C16 | H43 | 108.3° | 109.4° |
| C17 | C16 | H44 | 108.3° | 109.5° |
| C28 | S27 | O29 | 105.8° | 108.6° |
| C28 | S27 | C26 | 119.2° | 101.9° |
| C28 | S27 | O30 | 109.2° | 108.6° |
| S27 | C28 | H10 | 109.5° | 109.5° |
| S27 | C28 | H11 | 109.4° | 109.5° |
| S27 | C28 | H12 | 109.5° | 109.5° |
| O29 | S27 | C26 | 106.9° | 108.6° |
| O29 | S27 | O30 | 110.6° | 119.2° |
| C25 | C26 | S27 | 115.5° | 109.5° |
| C25 | C26 | H8 | 107.9° | 109.5° |
| C25 | C26 | H9 | 108.0° | 109.4° |
| C26 | C25 | H41 | 109.1° | 109.5° |
| C26 | C25 | H42 | 109.1° | 109.4° |
| C26 | S27 | O30 | 105.1° | 108.6° |
| S27 | C26 | H8 | 108.0° | 109.5° |
| S27 | C26 | H9 | 107.9° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H8 | C26 | H9 | 109.4° | 109.5° |
| H10 | C28 | H11 | 109.5° | 109.5° |
| H10 | C28 | H12 | 109.5° | 109.5° |
| H11 | C28 | H12 | 109.5° | 109.4° |
| H16 | C40 | H17 | 109.4° | 109.5° |
| H19 | C42 | H20 | 109.5° | 109.5° |
| H19 | C42 | H21 | 109.5° | 109.4° |
| H20 | C42 | H21 | 109.5° | 109.5° |
| H22 | C43 | H23 | 109.5° | 109.5° |
| H22 | C43 | H24 | 109.5° | 109.5° |
| H23 | C43 | H24 | 109.5° | 109.4° |
| H27 | C32 | H28 | 109.5° | 109.5° |
| H30 | C38 | H31 | 109.4° | 109.5° |
| H32 | C37 | H33 | 109.5° | 109.4° |
| H34 | C36 | H35 | 109.4° | 109.5° |
| H36 | C35 | H37 | 109.5° | 109.4° |
| H38 | C34 | H39 | 109.5° | 109.5° |
| H41 | C25 | H42 | 109.5° | 109.5° |
| H43 | C16 | H44 | 109.4° | 109.5° |
| H46 | N22 | H47 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | H13 | 180.0° | 179.7° |
| C1 | N2 | C3 | C4 | 179.8° | 179.9° |
| C1 | N2 | C3 | S5 | 0.3° | 0.5° |
| N2 | C1 | C6 | S5 | 0.7° | 0.1° |
| N2 | C1 | C6 | C7 | 178.7° | 179.8° |
| C3 | N2 | C1 | C6 | 0.7° | 0.3° |
| N2 | C3 | C4 | S5 | 179.9° | 179.4° |
| N2 | C3 | S5 | C6 | 0.1° | 0.5° |
| N2 | C3 | C4 | H1 | 0.0° | 89.5° |
| N2 | C3 | C4 | H2 | 120.0° | 30.6° |
| N2 | C3 | C4 | H3 | 120.0° | 150.5° |
| C3 | N2 | C1 | H13 | 179.3° | 180.0° |
| C1 | C6 | S5 | C3 | 0.4° | 0.3° |
| C1 | C6 | S5 | C7 | 178.1° | 179.7° |
| C1 | C6 | C7 | O44 | 27.6° | 0.3° |
| C1 | C6 | C7 | N8 | 157.3° | 179.7° |
| C4 | C3 | S5 | C6 | 179.8° | 180.0° |
| C3 | C4 | H1 | H2 | 120.0° | 120.0° |
| C3 | C4 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 119.9° |
| C3 | S5 | C6 | C7 | 178.5° | 180.0° |
| S5 | C3 | C4 | H1 | 179.9° | 90.0° |
| S5 | C3 | C4 | H2 | 60.1° | 150.0° |
| S5 | C3 | C4 | H3 | 59.9° | 30.0° |
| C42 | C41 | C40 | C43 | 121.3° | 120.0° |
| C42 | C41 | C40 | H18 | 119.1° | 120.0° |
| C42 | C41 | C43 | H18 | 118.7° | 120.0° |
| C42 | C41 | C40 | C9 | 88.4° | 64.8° |
| C42 | C41 | C40 | H16 | 151.7° | 55.2° |
| C42 | C41 | C40 | H17 | 31.6° | 175.2° |
| C41 | C42 | H19 | H20 | 120.0° | 120.0° |
| C41 | C42 | H19 | H21 | 120.0° | 120.0° |
| C41 | C42 | H20 | H21 | 120.0° | 120.1° |
| C42 | C41 | C43 | H22 | 180.0° | 180.0° |
| C42 | C41 | C43 | H23 | 60.0° | 60.0° |
| C42 | C41 | C43 | H24 | 60.0° | 59.9° |
| S5 | C6 | C7 | O44 | 150.1° | 180.0° |
| S5 | C6 | C7 | N8 | 24.9° | 0.1° |
| S5 | C6 | C1 | H13 | 179.3° | 179.7° |
| C6 | C7 | O44 | N8 | 174.6° | 180.0° |
| C6 | C7 | N8 | C9 | 174.9° | 175.0° |
| C7 | C6 | C1 | H13 | 1.3° | 0.0° |
| C6 | C7 | N8 | H14 | 5.1° | 5.1° |
| O44 | C7 | N8 | C9 | 0.0° | 5.0° |
| O44 | C7 | N8 | H14 | 180.0° | 175.0° |
| C7 | N8 | C9 | H14 | 180.0° | 179.9° |
| C7 | N8 | C9 | C40 | 147.6° | 88.7° |
| C7 | N8 | C9 | C10 | 93.2° | 151.3° |
| C7 | N8 | C9 | H15 | 25.5° | 31.3° |
| N8 | C9 | C40 | C41 | 133.8° | 175.9° |
| N8 | C9 | C40 | C10 | 116.5° | 120.0° |
| N8 | C9 | C40 | H15 | 122.7° | 120.0° |
| N8 | C9 | C10 | H15 | 119.4° | 120.0° |
| N8 | C9 | C10 | O39 | 57.3° | 20.7° |
| N8 | C9 | C10 | N11 | 120.4° | 159.4° |
| N8 | C9 | C40 | H16 | 106.3° | 55.9° |
| N8 | C9 | C40 | H17 | 13.9° | 64.1° |
| C40 | C41 | C43 | H18 | 119.5° | 120.0° |
| C41 | C40 | C9 | H16 | 119.9° | 120.0° |
| C41 | C40 | C9 | H17 | 119.9° | 120.0° |
| C41 | C40 | C9 | C10 | 109.7° | 64.1° |
| C41 | C40 | C9 | H15 | 11.1° | 55.9° |
| C41 | C40 | H16 | H17 | 120.2° | 119.9° |
| C40 | C41 | C42 | H19 | 180.0° | 176.0° |
| C40 | C41 | C42 | H20 | 60.0° | 56.0° |
| C40 | C41 | C42 | H21 | 60.0° | 64.1° |
| C40 | C41 | C43 | H22 | 58.2° | 60.0° |
| C40 | C41 | C43 | H23 | 178.2° | 179.9° |
| C40 | C41 | C43 | H24 | 61.8° | 60.0° |
| C43 | C41 | C40 | C9 | 150.4° | 175.2° |
| C43 | C41 | C40 | H16 | 30.4° | 64.8° |
| C43 | C41 | C40 | H17 | 89.7° | 55.2° |
| C43 | C41 | C42 | H19 | 57.8° | 64.0° |
| C43 | C41 | C42 | H20 | 177.8° | 176.0° |
| C43 | C41 | C42 | H21 | 62.3° | 55.9° |
| C41 | C43 | H22 | H23 | 120.0° | 120.0° |
| C41 | C43 | H22 | H24 | 120.0° | 120.0° |
| C41 | C43 | H23 | H24 | 120.0° | 120.0° |
| C40 | C9 | C10 | H15 | 120.8° | 120.1° |
| C40 | C9 | C10 | O39 | 62.4° | 99.3° |
| C40 | C9 | C10 | N11 | 119.8° | 80.6° |
| C40 | C9 | N8 | H14 | 32.4° | 91.2° |
| C9 | C40 | H16 | H17 | 120.3° | 120.1° |
| C9 | C40 | C41 | H18 | 30.7° | 55.2° |
| C9 | C10 | O39 | N11 | 177.5° | 180.0° |
| C9 | C10 | N11 | C12 | 179.9° | 175.5° |
| C10 | C9 | N8 | H14 | 86.8° | 28.8° |
| C10 | C9 | C40 | H16 | 10.2° | 175.9° |
| C10 | C9 | C40 | H17 | 130.3° | 55.8° |
| C9 | C10 | N11 | H25 | 0.0° | 4.5° |
| O39 | C10 | N11 | C12 | 2.3° | 4.5° |
| O39 | C10 | C9 | H15 | 176.8° | 140.6° |
| O39 | C10 | N11 | H25 | 177.7° | 175.4° |
| C10 | N11 | C12 | H25 | 180.0° | 180.0° |
| C10 | N11 | C12 | C32 | 126.2° | 88.6° |
| C10 | N11 | C12 | C13 | 118.0° | 151.4° |
| N11 | C10 | C9 | H15 | 1.0° | 39.4° |
| C10 | N11 | C12 | H26 | 3.3° | 31.4° |
| N11 | C12 | C32 | C33 | 55.0° | 176.8° |
| N11 | C12 | C32 | C13 | 119.1° | 120.0° |
| N11 | C12 | C32 | H26 | 123.3° | 120.0° |
| N11 | C12 | C13 | H26 | 121.6° | 120.0° |
| N11 | C12 | C13 | O31 | 29.3° | 22.6° |
| N11 | C12 | C13 | N14 | 155.0° | 157.4° |
| N11 | C12 | C32 | H27 | 175.7° | 56.7° |
| N11 | C12 | C32 | H28 | 65.6° | 63.3° |
| C36 | C35 | C34 | H36 | 120.5° | 120.0° |
| C36 | C35 | C34 | H37 | 120.5° | 120.0° |
| C35 | C36 | C37 | H34 | 119.7° | 120.0° |
| C35 | C36 | C37 | H35 | 119.7° | 120.0° |
| C35 | C36 | C37 | C38 | 59.1° | 60.0° |
| C36 | C35 | C34 | C33 | 61.9° | 60.0° |
| C35 | C36 | C37 | H32 | 179.0° | 60.0° |
| C35 | C36 | C37 | H33 | 60.8° | 180.0° |
| C35 | C36 | H34 | H35 | 121.1° | 120.0° |
| C36 | C35 | H36 | H37 | 118.5° | 120.0° |
| C36 | C35 | C34 | H38 | 178.4° | 60.0° |
| C36 | C35 | C34 | H39 | 57.7° | 180.0° |
| C34 | C35 | C36 | C37 | 60.5° | 60.0° |
| C35 | C34 | C33 | H38 | 119.7° | 120.0° |
| C35 | C34 | C33 | H39 | 119.7° | 120.0° |
| C35 | C34 | C33 | C38 | 62.1° | 60.0° |
| C35 | C34 | C33 | C32 | 179.2° | 180.0° |
| C35 | C34 | C33 | H29 | 57.6° | 60.0° |
| C34 | C35 | C36 | H34 | 59.2° | 180.0° |
| C34 | C35 | C36 | H35 | 179.9° | 60.0° |
| C34 | C35 | H36 | H37 | 118.5° | 120.0° |
| C35 | C34 | H38 | H39 | 121.0° | 120.0° |
| C36 | C37 | C38 | H32 | 119.9° | 120.0° |
| C36 | C37 | C38 | H33 | 119.9° | 120.0° |
| C36 | C37 | C38 | C33 | 62.7° | 60.0° |
| C36 | C37 | C38 | H30 | 57.1° | 180.0° |
| C36 | C37 | C38 | H31 | 177.4° | 59.9° |
| C36 | C37 | H32 | H33 | 120.3° | 120.0° |
| C37 | C36 | H34 | H35 | 121.0° | 120.0° |
| C37 | C36 | C35 | H36 | 60.0° | 60.0° |
| C37 | C36 | C35 | H37 | 179.1° | 180.0° |
| C37 | C38 | C33 | C34 | 63.8° | 60.0° |
| C37 | C38 | C33 | H30 | 119.8° | 120.0° |
| C37 | C38 | C33 | H31 | 119.8° | 119.9° |
| C37 | C38 | C33 | C32 | 173.8° | 180.0° |
| C37 | C38 | C33 | H29 | 55.8° | 60.0° |
| C37 | C38 | H30 | H31 | 120.6° | 120.0° |
| C38 | C37 | H32 | H33 | 120.4° | 119.9° |
| C38 | C37 | C36 | H34 | 60.6° | 180.0° |
| C38 | C37 | C36 | H35 | 178.8° | 60.0° |
| C34 | C33 | C38 | C32 | 122.3° | 120.0° |
| C34 | C33 | C38 | H29 | 119.7° | 120.0° |
| C34 | C33 | C32 | H29 | 123.3° | 120.0° |
| C34 | C33 | C32 | C12 | 58.4° | 173.7° |
| C34 | C33 | C32 | H27 | 62.3° | 66.3° |
| C34 | C33 | C32 | H28 | 179.1° | 53.7° |
| C34 | C33 | C38 | H30 | 56.0° | 180.0° |
| C34 | C33 | C38 | H31 | 176.3° | 60.0° |
| C33 | C34 | C35 | H36 | 58.6° | 60.0° |
| C33 | C34 | C35 | H37 | 177.6° | 180.0° |
| C33 | C34 | H38 | H39 | 121.0° | 120.0° |
| C38 | C33 | C32 | H29 | 118.1° | 119.9° |
| C38 | C33 | C32 | C12 | 177.0° | 66.3° |
| C38 | C33 | C32 | H27 | 56.4° | 53.7° |
| C38 | C33 | C32 | H28 | 62.3° | 173.7° |
| C33 | C38 | H30 | H31 | 120.5° | 120.0° |
| C33 | C38 | C37 | H32 | 177.4° | 60.1° |
| C33 | C38 | C37 | H33 | 57.1° | 180.0° |
| C38 | C33 | C34 | H38 | 178.2° | 60.0° |
| C38 | C33 | C34 | H39 | 57.6° | 180.0° |
| C33 | C32 | C12 | H27 | 120.6° | 120.0° |
| C33 | C32 | C12 | H28 | 120.7° | 120.0° |
| C33 | C32 | C12 | C13 | 174.1° | 63.3° |
| C33 | C32 | C12 | H26 | 68.2° | 56.7° |
| C33 | C32 | H27 | H28 | 118.0° | 119.9° |
| C32 | C33 | C38 | H30 | 66.3° | 60.0° |
| C32 | C33 | C38 | H31 | 54.0° | 60.1° |
| C32 | C33 | C34 | H38 | 61.1° | 60.0° |
| C32 | C33 | C34 | H39 | 59.5° | 60.0° |
| C32 | C12 | C13 | H26 | 117.5° | 120.0° |
| C32 | C12 | C13 | O31 | 91.5° | 97.4° |
| C32 | C12 | C13 | N14 | 84.2° | 82.6° |
| C32 | C12 | N11 | H25 | 53.8° | 91.4° |
| C12 | C32 | H27 | H28 | 118.0° | 120.0° |
| C12 | C32 | C33 | H29 | 64.9° | 53.6° |
| C12 | C13 | O31 | N14 | 175.2° | 180.0° |
| C12 | C13 | N14 | C15 | 177.1° | 178.2° |
| C13 | C12 | N11 | H25 | 62.0° | 28.6° |
| C13 | C12 | C32 | H27 | 65.3° | 176.7° |
| C13 | C12 | C32 | H28 | 53.5° | 56.7° |
| C12 | C13 | N14 | H40 | 2.9° | 1.8° |
| O31 | C13 | N14 | C15 | 1.6° | 1.8° |
| O31 | C13 | C12 | H26 | 150.9° | 142.6° |
| O31 | C13 | N14 | H40 | 178.4° | 178.2° |
| C13 | N14 | C15 | H40 | 180.0° | 180.0° |
| C13 | N14 | C15 | C16 | 131.2° | 155.0° |
| C13 | N14 | C15 | C25 | 103.9° | 85.0° |
| C13 | N14 | C15 | H4 | 14.4° | 35.0° |
| N14 | C13 | C12 | H26 | 33.3° | 37.4° |
| N22 | C21 | C20 | H5 | 120.5° | 120.0° |
| N22 | C21 | C20 | H6 | 120.5° | 120.0° |
| N22 | C21 | C20 | C23 | 134.7° | 90.6° |
| N22 | C21 | C20 | C19 | 46.2° | 90.0° |
| N22 | C21 | H5 | H6 | 118.4° | 120.0° |
| C21 | N22 | H46 | H47 | 120.0° | 123.9° |
| C21 | C20 | C23 | C19 | 179.1° | 179.4° |
| C21 | C20 | C23 | C24 | 179.4° | 179.7° |
| C21 | C20 | C19 | C18 | 179.8° | 180.0° |
| C20 | C21 | H5 | H6 | 118.4° | 120.0° |
| C21 | C20 | C23 | H45 | 0.6° | 0.4° |
| C20 | C21 | N22 | H46 | 180.0° | 56.1° |
| C20 | C21 | N22 | H47 | 60.0° | 179.9° |
| C21 | C20 | C19 | H49 | 0.3° | 0.0° |
| C20 | C23 | C24 | H45 | 180.0° | 179.9° |
| C20 | C23 | C24 | C17 | 0.4° | 0.0° |
| C23 | C20 | C19 | C18 | 0.7° | 0.6° |
| C23 | C20 | C21 | H5 | 14.2° | 29.4° |
| C23 | C20 | C21 | H6 | 104.8° | 149.4° |
| C20 | C23 | C24 | H7 | 179.6° | 179.9° |
| C23 | C20 | C19 | H49 | 179.4° | 179.4° |
| C24 | C23 | C20 | C19 | 0.3° | 0.3° |
| C23 | C24 | C17 | H7 | 180.0° | 179.9° |
| C23 | C24 | C17 | C18 | 0.6° | 0.1° |
| C23 | C24 | C17 | C16 | 179.5° | 179.7° |
| C20 | C19 | C18 | H49 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.4° | 0.5° |
| C19 | C20 | C21 | H5 | 166.7° | 150.0° |
| C19 | C20 | C21 | H6 | 74.4° | 30.0° |
| C19 | C20 | C23 | H45 | 179.8° | 179.8° |
| C20 | C19 | C18 | H50 | 179.6° | 179.4° |
| C24 | C17 | C18 | C19 | 0.2° | 0.2° |
| C24 | C17 | C16 | C15 | 8.9° | 90.3° |
| C24 | C17 | C18 | C16 | 179.0° | 179.8° |
| C24 | C17 | C16 | H43 | 129.6° | 149.8° |
| C24 | C17 | C16 | H44 | 111.8° | 29.8° |
| C17 | C24 | C23 | H45 | 179.6° | 179.9° |
| C24 | C17 | C18 | H50 | 179.8° | 179.8° |
| N14 | C15 | C16 | C25 | 123.0° | 120.0° |
| N14 | C15 | C16 | H4 | 117.3° | 120.0° |
| N14 | C15 | C25 | H4 | 118.9° | 120.0° |
| N14 | C15 | C16 | C17 | 82.8° | 65.0° |
| N14 | C15 | C25 | C26 | 47.3° | 65.0° |
| N14 | C15 | C25 | H41 | 72.9° | 175.0° |
| N14 | C15 | C25 | H42 | 167.5° | 55.0° |
| N14 | C15 | C16 | H43 | 37.9° | 54.9° |
| N14 | C15 | C16 | H44 | 156.5° | 174.9° |
| C19 | C18 | C17 | H50 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 179.2° | 180.0° |
| C16 | C15 | C25 | H4 | 119.7° | 120.0° |
| C15 | C16 | C17 | C18 | 172.1° | 89.9° |
| C15 | C16 | C17 | H43 | 120.7° | 120.0° |
| C15 | C16 | C17 | H44 | 120.7° | 120.1° |
| C16 | C15 | C25 | C26 | 74.2° | 175.0° |
| C16 | C15 | N14 | H40 | 48.8° | 25.0° |
| C16 | C15 | C25 | H41 | 165.6° | 55.0° |
| C16 | C15 | C25 | H42 | 46.0° | 65.0° |
| C15 | C16 | H43 | H44 | 117.9° | 120.0° |
| C25 | C15 | C16 | C17 | 154.2° | 175.0° |
| C15 | C25 | C26 | H41 | 120.2° | 120.1° |
| C15 | C25 | C26 | H42 | 120.2° | 120.0° |
| C15 | C25 | C26 | S27 | 130.8° | 180.0° |
| C15 | C25 | C26 | H8 | 108.3° | 60.0° |
| C15 | C25 | C26 | H9 | 9.9° | 60.0° |
| C25 | C15 | N14 | H40 | 76.1° | 95.0° |
| C15 | C25 | H41 | H42 | 119.4° | 120.0° |
| C25 | C15 | C16 | H43 | 85.1° | 65.0° |
| C25 | C15 | C16 | H44 | 33.5° | 55.0° |
| C18 | C17 | C24 | H7 | 179.4° | 180.0° |
| C18 | C17 | C16 | H43 | 51.4° | 30.0° |
| C18 | C17 | C16 | H44 | 67.2° | 150.0° |
| C17 | C18 | C19 | H49 | 179.6° | 179.5° |
| C17 | C16 | C15 | H4 | 34.6° | 55.0° |
| C16 | C17 | C24 | H7 | 0.5° | 0.2° |
| C17 | C16 | H43 | H44 | 117.8° | 120.0° |
| C16 | C17 | C18 | H50 | 0.8° | 0.0° |
| C28 | S27 | O29 | C26 | 128.0° | 110.0° |
| C28 | S27 | O29 | O30 | 118.1° | 124.9° |
| C28 | S27 | C26 | C25 | 7.8° | 180.0° |
| C28 | S27 | C26 | O30 | 122.7° | 114.5° |
| C28 | S27 | C26 | H8 | 128.7° | 60.0° |
| C28 | S27 | C26 | H9 | 113.1° | 60.0° |
| S27 | C28 | H10 | H11 | 120.0° | 120.0° |
| S27 | C28 | H10 | H12 | 120.0° | 120.0° |
| S27 | C28 | H11 | H12 | 120.0° | 120.0° |
| O29 | S27 | C26 | C25 | 127.5° | 65.5° |
| O29 | S27 | C26 | O30 | 117.6° | 131.1° |
| O29 | S27 | C26 | H8 | 111.6° | 54.4° |
| O29 | S27 | C26 | H9 | 6.7° | 174.5° |
| O29 | S27 | C28 | H10 | 180.0° | 174.5° |
| O29 | S27 | C28 | H11 | 60.0° | 65.5° |
| O29 | S27 | C28 | H12 | 60.0° | 54.5° |
| C25 | C26 | S27 | H8 | 120.9° | 120.0° |
| C25 | C26 | S27 | H9 | 120.9° | 120.0° |
| C25 | C26 | S27 | O30 | 114.8° | 65.5° |
| C26 | C25 | C15 | H4 | 166.1° | 55.0° |
| C25 | C26 | H8 | H9 | 117.3° | 120.0° |
| C26 | C25 | H41 | H42 | 119.4° | 119.9° |
| S27 | C26 | H8 | H9 | 117.2° | 120.0° |
| C26 | S27 | C28 | H10 | 59.7° | 60.0° |
| C26 | S27 | C28 | H11 | 179.7° | 180.0° |
| C26 | S27 | C28 | H12 | 60.3° | 60.0° |
| S27 | C26 | C25 | H41 | 10.6° | 59.9° |
| S27 | C26 | C25 | H42 | 109.0° | 60.0° |
| O30 | S27 | C26 | H8 | 6.0° | 174.5° |
| O30 | S27 | C26 | H9 | 124.3° | 54.4° |
| O30 | S27 | C28 | H10 | 60.9° | 54.5° |
| O30 | S27 | C28 | H11 | 59.1° | 65.6° |
| O30 | S27 | C28 | H12 | 179.1° | 174.5° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H4 | C15 | N14 | H40 | 165.6° | 145.0° |
| H4 | C15 | C25 | H41 | 45.9° | 65.0° |
| H4 | C15 | C25 | H42 | 73.6° | 175.0° |
| H4 | C15 | C16 | H43 | 155.3° | 175.0° |
| H4 | C15 | C16 | H44 | 86.2° | 65.0° |
| H5 | C21 | N22 | H46 | 59.5° | 64.0° |
| H5 | C21 | N22 | H47 | 60.5° | 60.0° |
| H6 | C21 | N22 | H46 | 59.5° | 176.1° |
| H6 | C21 | N22 | H47 | 179.5° | 60.0° |
| H7 | C24 | C23 | H45 | 0.4° | 0.0° |
| H8 | C26 | C25 | H41 | 131.5° | 179.9° |
| H8 | C26 | C25 | H42 | 11.9° | 60.0° |
| H9 | C26 | C25 | H41 | 110.3° | 60.0° |
| H9 | C26 | C25 | H42 | 130.1° | 180.0° |
| H10 | C28 | H11 | H12 | 120.0° | 120.0° |
| H14 | N8 | C9 | H15 | 154.5° | 148.7° |
| H15 | C9 | C40 | H16 | 131.0° | 64.1° |
| H15 | C9 | C40 | H17 | 108.8° | 175.9° |
| H16 | C40 | C41 | H18 | 89.2° | 175.2° |
| H17 | C40 | C41 | H18 | 150.6° | 64.8° |
| H18 | C41 | C42 | H19 | 61.0° | 56.0° |
| H18 | C41 | C42 | H20 | 59.0° | 64.0° |
| H18 | C41 | C42 | H21 | 179.0° | 175.9° |
| H18 | C41 | C43 | H22 | 61.3° | 60.0° |
| H18 | C41 | C43 | H23 | 58.7° | 60.0° |
| H18 | C41 | C43 | H24 | 178.7° | 180.0° |
| H19 | C42 | H20 | H21 | 120.0° | 119.9° |
| H22 | C43 | H23 | H24 | 120.0° | 120.0° |
| H25 | N11 | C12 | H26 | 176.7° | 148.6° |
| H26 | C12 | C32 | H27 | 52.4° | 63.3° |
| H26 | C12 | C32 | H28 | 171.1° | 176.7° |
| H27 | C32 | C33 | H29 | 174.5° | 173.7° |
| H28 | C32 | C33 | H29 | 55.8° | 66.4° |
| H29 | C33 | C38 | H30 | 175.7° | 60.0° |
| H29 | C33 | C38 | H31 | 64.0° | 180.0° |
| H29 | C33 | C34 | H38 | 62.1° | 180.0° |
| H29 | C33 | C34 | H39 | 177.3° | 60.0° |
| H30 | C38 | C37 | H32 | 62.8° | 59.9° |
| H30 | C38 | C37 | H33 | 177.0° | 60.0° |
| H31 | C38 | C37 | H32 | 57.5° | 180.0° |
| H31 | C38 | C37 | H33 | 62.7° | 60.1° |
| H32 | C37 | C36 | H34 | 59.3° | 60.0° |
| H32 | C37 | C36 | H35 | 61.3° | 180.0° |
| H33 | C37 | C36 | H34 | 179.5° | 60.0° |
| H33 | C37 | C36 | H35 | 58.9° | 60.0° |
| H34 | C36 | C35 | H36 | 179.7° | 60.0° |
| H34 | C36 | C35 | H37 | 61.3° | 60.0° |
| H35 | C36 | C35 | H36 | 59.6° | 180.0° |
| H35 | C36 | C35 | H37 | 59.4° | 60.0° |
| H36 | C35 | C34 | H38 | 61.1° | 180.0° |
| H36 | C35 | C34 | H39 | 178.2° | 60.0° |
| H37 | C35 | C34 | H38 | 58.0° | 60.0° |
| H37 | C35 | C34 | H39 | 62.7° | 60.0° |
| H49 | C19 | C18 | H50 | 0.4° | 0.6° |
