QDQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C32 | C31 | doub | 1.38Å | 1.36Å | Aromatic |
| C32 | C33 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.40Å | 1.40Å | Aromatic |
| O8 | C29 | doub | 1.22Å | 1.23Å | |
| C33 | C34 | doub | 1.39Å | 1.38Å | Aromatic |
| C30 | C29 | sing | 1.48Å | 1.49Å | |
| C30 | C35 | doub | 1.40Å | 1.41Å | Aromatic |
| C29 | N9 | sing | 1.35Å | 1.34Å | |
| O7 | C27 | doub | 1.21Å | 1.23Å | |
| C34 | C35 | sing | 1.39Å | 1.40Å | Aromatic |
| C34 | O9 | sing | 1.36Å | 1.37Å | |
| C35 | O10 | sing | 1.36Å | 1.36Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | N8 | sing | 1.35Å | 1.33Å | |
| N9 | C28 | sing | 1.47Å | 1.45Å | |
| C26 | N8 | sing | 1.47Å | 1.46Å | |
| C26 | C25 | sing | 1.53Å | 1.54Å | |
| C25 | N10 | sing | 1.47Å | 1.48Å | |
| C25 | C24 | sing | 1.51Å | 1.52Å | |
| N10 | C36 | sing | 1.35Å | 1.38Å | |
| O13 | C42 | sing | 1.36Å | 1.36Å | |
| O12 | C41 | sing | 1.36Å | 1.37Å | |
| C42 | C41 | doub | 1.39Å | 1.39Å | Aromatic |
| C42 | C37 | sing | 1.40Å | 1.41Å | Aromatic |
| C36 | C37 | sing | 1.48Å | 1.48Å | |
| C36 | O11 | doub | 1.22Å | 1.23Å | |
| C41 | C40 | sing | 1.38Å | 1.40Å | Aromatic |
| C37 | C38 | doub | 1.40Å | 1.40Å | Aromatic |
| C38 | C39 | sing | 1.38Å | 1.36Å | Aromatic |
| C40 | C39 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.50Å | |
| C20 | N6 | sing | 1.47Å | 1.45Å | |
| C24 | O6 | doub | 1.21Å | 1.23Å | |
| C24 | N7 | sing | 1.35Å | 1.34Å | |
| O5 | C21 | doub | 1.21Å | 1.23Å | |
| O15 | C48 | sing | 1.36Å | 1.37Å | |
| O16 | C49 | sing | 1.36Å | 1.36Å | |
| N6 | C21 | sing | 1.35Å | 1.34Å | |
| N7 | C23 | sing | 1.46Å | 1.46Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C48 | C49 | doub | 1.39Å | 1.39Å | Aromatic |
| C48 | C47 | sing | 1.39Å | 1.39Å | Aromatic |
| C49 | C44 | sing | 1.40Å | 1.40Å | Aromatic |
| C47 | C46 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | N11 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| N11 | C43 | sing | 1.35Å | 1.34Å | |
| C44 | C43 | sing | 1.48Å | 1.49Å | |
| C44 | C45 | doub | 1.40Å | 1.40Å | Aromatic |
| C43 | O14 | doub | 1.22Å | 1.23Å | |
| C46 | C45 | sing | 1.38Å | 1.36Å | Aromatic |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| N8 | H14 | sing | 0.97Å | 1.00Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| N9 | H17 | sing | 0.97Å | 1.00Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å | |
| C32 | H19 | sing | 1.08Å | 1.08Å | |
| C33 | H20 | sing | 1.08Å | 1.08Å | |
| O9 | H21 | sing | 0.97Å | 0.95Å | |
| O10 | H22 | sing | 0.97Å | 0.95Å | |
| N10 | H23 | sing | 0.97Å | 1.00Å | |
| C38 | H24 | sing | 1.08Å | 1.08Å | |
| C39 | H25 | sing | 1.08Å | 1.08Å | |
| C40 | H26 | sing | 1.08Å | 1.08Å | |
| O12 | H27 | sing | 0.97Å | 0.95Å | |
| O13 | H28 | sing | 0.97Å | 0.95Å | |
| N11 | H29 | sing | 0.97Å | 1.00Å | |
| C45 | H30 | sing | 1.08Å | 1.08Å | |
| C46 | H31 | sing | 1.08Å | 1.08Å | |
| C47 | H32 | sing | 1.08Å | 1.08Å | |
| O15 | H33 | sing | 0.97Å | 0.95Å | |
| O16 | H34 | sing | 0.97Å | 0.95Å | |
| C19 | N1 | sing | 1.34Å | 160.94Å | Aromatic |
| N1 | N2 | doub | 1.29Å | 0.00Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 0.00Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 0.00Å | Aromatic |
| C4 | C19 | doub | 1.35Å | 160.94Å | Aromatic |
| N3 | C1 | sing | 1.47Å | 0.00Å | |
| C1 | C2 | sing | 1.53Å | 0.00Å | |
| C2 | O1 | sing | 1.43Å | 0.00Å | |
| O1 | C5 | sing | 1.43Å | 0.00Å | |
| C5 | C6 | sing | 1.53Å | 0.00Å | |
| C6 | O2 | sing | 1.43Å | 0.00Å | |
| O2 | C8 | sing | 1.43Å | 0.00Å | |
| C8 | C9 | sing | 1.51Å | 0.00Å | |
| C9 | N4 | sing | 1.35Å | 0.00Å | |
| C9 | O3 | doub | 1.21Å | 0.00Å | |
| N4 | C10 | sing | 1.47Å | 0.00Å | |
| C10 | C3 | sing | 1.53Å | 0.00Å | |
| C3 | N5 | sing | 1.47Å | 0.00Å | |
| N5 | C12 | sing | 1.47Å | 0.00Å | |
| C12 | C13 | sing | 1.53Å | 0.00Å | |
| C13 | N4 | sing | 1.47Å | 0.00Å | |
| N5 | C7 | sing | 1.40Å | 0.00Å | |
| C7 | C11 | sing | 1.39Å | 0.00Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 0.00Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 0.00Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 0.00Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 0.00Å | Aromatic |
| C17 | C7 | doub | 1.39Å | 0.00Å | Aromatic |
| C17 | F1 | sing | 1.35Å | 0.00Å | |
| C15 | N12 | sing | 1.40Å | 0.00Å | |
| N12 | C50 | sing | 1.34Å | 0.00Å | |
| C50 | O17 | sing | 1.34Å | 0.00Å | |
| O17 | C52 | sing | 1.46Å | 0.00Å | |
| C52 | C53 | sing | 1.54Å | 0.00Å | |
| C53 | N12 | sing | 1.47Å | 0.00Å | |
| C50 | O4 | doub | 1.22Å | 0.00Å | |
| C52 | C18 | sing | 1.53Å | 0.00Å | |
| C18 | N13 | sing | 1.46Å | 0.00Å | |
| N13 | C54 | sing | 1.35Å | 0.00Å | |
| C54 | C55 | sing | 1.51Å | 0.00Å | |
| C54 | O18 | doub | 1.21Å | 0.00Å | |
| C4 | H1 | sing | 1.08Å | 0.00Å | |
| C1 | H2 | sing | 1.09Å | 0.00Å | |
| C1 | H3 | sing | 1.09Å | 0.00Å | |
| C2 | H35 | sing | 1.09Å | 0.00Å | |
| C2 | H36 | sing | 1.09Å | 0.00Å | |
| C5 | H37 | sing | 1.09Å | 0.00Å | |
| C5 | H38 | sing | 1.09Å | 0.00Å | |
| C6 | H39 | sing | 1.09Å | 0.00Å | |
| C6 | H40 | sing | 1.09Å | 0.00Å | |
| C8 | H41 | sing | 1.09Å | 0.00Å | |
| C8 | H42 | sing | 1.09Å | 0.00Å | |
| C10 | H43 | sing | 1.09Å | 0.00Å | |
| C10 | H44 | sing | 1.09Å | 0.00Å | |
| C3 | H45 | sing | 1.09Å | 0.00Å | |
| C3 | H46 | sing | 1.09Å | 0.00Å | |
| C12 | H47 | sing | 1.09Å | 0.00Å | |
| C12 | H48 | sing | 1.09Å | 0.00Å | |
| C13 | H49 | sing | 1.09Å | 0.00Å | |
| C13 | H50 | sing | 1.09Å | 0.00Å | |
| C11 | H51 | sing | 1.08Å | 0.00Å | |
| C14 | H52 | sing | 1.08Å | 0.00Å | |
| C16 | H53 | sing | 1.08Å | 0.00Å | |
| C52 | H54 | sing | 1.09Å | 0.00Å | |
| C53 | H55 | sing | 1.09Å | 0.00Å | |
| C53 | H56 | sing | 1.09Å | 0.00Å | |
| C18 | H57 | sing | 1.09Å | 0.00Å | |
| C18 | H58 | sing | 1.09Å | 0.00Å | |
| N13 | H59 | sing | 0.97Å | 0.00Å | |
| C55 | H60 | sing | 1.09Å | 0.00Å | |
| C55 | H61 | sing | 1.09Å | 0.00Å | |
| C55 | H62 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C32 | C33 | 120.3° | 120.4° |
| C32 | C31 | C30 | 121.5° | 120.0° |
| C32 | C31 | H18 | 119.2° | 120.0° |
| C31 | C32 | H19 | 119.9° | 119.9° |
| C32 | C33 | C34 | 120.1° | 120.3° |
| C33 | C32 | H19 | 119.8° | 119.8° |
| C32 | C33 | H20 | 120.0° | 119.9° |
| C31 | C30 | C29 | 117.4° | 120.2° |
| C31 | C30 | C35 | 118.0° | 119.6° |
| C30 | C31 | H18 | 119.2° | 120.0° |
| O8 | C29 | C30 | 119.2° | 120.0° |
| O8 | C29 | N9 | 121.4° | 120.0° |
| C33 | C34 | C35 | 119.8° | 119.9° |
| C33 | C34 | O9 | 118.0° | 120.0° |
| C34 | C33 | H20 | 120.0° | 119.8° |
| C29 | C30 | C35 | 124.5° | 120.2° |
| C30 | C29 | N9 | 119.4° | 120.0° |
| C30 | C35 | C34 | 120.3° | 119.7° |
| C30 | C35 | O10 | 122.7° | 120.1° |
| C29 | N9 | C28 | 122.3° | 120.0° |
| C29 | N9 | H17 | 118.9° | 120.0° |
| O7 | C27 | C28 | 121.3° | 120.0° |
| O7 | C27 | N8 | 122.0° | 120.0° |
| C35 | C34 | O9 | 122.2° | 120.1° |
| C34 | C35 | O10 | 116.9° | 120.1° |
| C34 | O9 | H21 | 109.5° | 114.0° |
| C35 | O10 | H22 | 109.5° | 114.0° |
| C28 | C27 | N8 | 116.6° | 120.0° |
| C27 | C28 | N9 | 114.4° | 109.5° |
| C27 | C28 | H15 | 108.2° | 109.5° |
| C27 | C28 | H16 | 108.2° | 109.5° |
| C27 | N8 | C26 | 122.3° | 120.0° |
| C27 | N8 | H14 | 118.8° | 120.0° |
| N9 | C28 | H15 | 108.2° | 109.5° |
| N9 | C28 | H16 | 108.2° | 109.4° |
| C28 | N9 | H17 | 118.8° | 120.0° |
| N8 | C26 | C25 | 113.3° | 109.5° |
| N8 | C26 | H12 | 108.5° | 109.5° |
| N8 | C26 | H13 | 108.5° | 109.4° |
| C26 | N8 | H14 | 118.9° | 120.0° |
| C26 | C25 | N10 | 113.8° | 109.5° |
| C26 | C25 | C24 | 111.0° | 109.5° |
| C26 | C25 | H11 | 107.8° | 109.5° |
| C25 | C26 | H12 | 108.5° | 109.5° |
| C25 | C26 | H13 | 108.5° | 109.5° |
| N10 | C25 | C24 | 107.7° | 109.4° |
| C25 | N10 | C36 | 124.4° | 120.0° |
| N10 | C25 | H11 | 108.5° | 109.4° |
| C25 | N10 | H23 | 117.8° | 120.0° |
| C25 | C24 | O6 | 120.4° | 120.1° |
| C25 | C24 | N7 | 116.1° | 120.0° |
| C24 | C25 | H11 | 107.9° | 109.5° |
| N10 | C36 | C37 | 116.7° | 120.0° |
| N10 | C36 | O11 | 121.7° | 119.9° |
| C36 | N10 | H23 | 117.8° | 120.0° |
| O13 | C42 | C41 | 116.0° | 120.2° |
| O13 | C42 | C37 | 123.5° | 120.2° |
| C42 | O13 | H28 | 109.5° | 114.0° |
| O12 | C41 | C42 | 119.1° | 120.0° |
| O12 | C41 | C40 | 121.7° | 120.0° |
| C41 | O12 | H27 | 109.5° | 114.0° |
| C41 | C42 | C37 | 120.4° | 119.6° |
| C42 | C41 | C40 | 119.0° | 120.0° |
| C42 | C37 | C36 | 120.9° | 120.2° |
| C42 | C37 | C38 | 118.8° | 119.7° |
| C37 | C36 | O11 | 121.7° | 120.0° |
| C36 | C37 | C38 | 120.3° | 120.1° |
| C41 | C40 | C39 | 120.6° | 120.3° |
| C41 | C40 | H26 | 119.7° | 119.9° |
| C37 | C38 | C39 | 121.0° | 120.0° |
| C37 | C38 | H24 | 119.5° | 120.0° |
| C38 | C39 | C40 | 120.0° | 120.4° |
| C39 | C38 | H24 | 119.5° | 120.0° |
| C38 | C39 | H25 | 120.0° | 119.9° |
| C40 | C39 | H25 | 120.0° | 119.8° |
| C39 | C40 | H26 | 119.7° | 119.9° |
| C19 | C20 | N6 | 112.8° | 109.5° |
| C19 | C20 | H4 | 108.6° | 109.5° |
| C19 | C20 | H5 | 108.6° | 109.5° |
| C20 | C19 | N1 | 43.2° | 126.7° |
| C20 | C19 | C4 | 43.2° | 126.8° |
| C20 | N6 | C21 | 122.2° | 120.0° |
| N6 | C20 | H4 | 108.6° | 109.4° |
| N6 | C20 | H5 | 108.6° | 109.5° |
| C20 | N6 | H6 | 118.9° | 120.0° |
| O6 | C24 | N7 | 123.4° | 120.0° |
| C24 | N7 | C23 | 123.1° | 120.0° |
| C24 | N7 | H10 | 118.5° | 120.0° |
| O5 | C21 | N6 | 122.9° | 120.0° |
| O5 | C21 | C22 | 120.4° | 120.0° |
| O15 | C48 | C49 | 118.0° | 120.0° |
| O15 | C48 | C47 | 122.2° | 120.0° |
| C48 | O15 | H33 | 109.5° | 114.0° |
| O16 | C49 | C48 | 116.8° | 120.2° |
| O16 | C49 | C44 | 123.4° | 120.2° |
| C49 | O16 | H34 | 109.5° | 113.9° |
| N6 | C21 | C22 | 116.6° | 120.0° |
| C21 | N6 | H6 | 118.9° | 120.0° |
| N7 | C23 | C22 | 112.8° | 109.5° |
| N7 | C23 | H8 | 108.6° | 109.5° |
| N7 | C23 | H9 | 108.7° | 109.5° |
| C23 | N7 | H10 | 118.5° | 120.0° |
| C21 | C22 | N11 | 108.6° | 109.5° |
| C21 | C22 | C23 | 114.4° | 109.5° |
| C21 | C22 | H7 | 107.4° | 109.5° |
| C49 | C48 | C47 | 119.8° | 120.0° |
| C48 | C49 | C44 | 119.9° | 119.7° |
| C48 | C47 | C46 | 120.3° | 120.3° |
| C48 | C47 | H32 | 119.9° | 119.8° |
| C49 | C44 | C43 | 120.4° | 120.2° |
| C49 | C44 | C45 | 118.8° | 119.7° |
| C47 | C46 | C45 | 120.0° | 120.4° |
| C47 | C46 | H31 | 120.0° | 119.8° |
| C46 | C47 | H32 | 119.8° | 119.9° |
| N11 | C22 | C23 | 110.8° | 109.4° |
| C22 | N11 | C43 | 121.5° | 120.0° |
| N11 | C22 | H7 | 108.2° | 109.4° |
| C22 | N11 | H29 | 119.2° | 120.0° |
| C23 | C22 | H7 | 107.3° | 109.5° |
| C22 | C23 | H8 | 108.6° | 109.5° |
| C22 | C23 | H9 | 108.6° | 109.4° |
| N11 | C43 | C44 | 117.1° | 120.0° |
| N11 | C43 | O14 | 122.5° | 120.0° |
| C43 | N11 | H29 | 119.2° | 120.0° |
| C43 | C44 | C45 | 120.6° | 120.1° |
| C44 | C43 | O14 | 120.0° | 120.0° |
| C44 | C45 | C46 | 121.2° | 120.0° |
| C44 | C45 | H30 | 119.4° | 120.0° |
| C46 | C45 | H30 | 119.4° | 120.0° |
| C45 | C46 | H31 | 120.0° | 119.8° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H8 | C23 | H9 | 109.5° | 109.4° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H15 | C28 | H16 | 109.5° | 109.5° |
| C19 | N1 | N2 | 90.0° | 108.9° |
| N1 | C19 | C4 | 0.0° | 106.5° |
| N1 | N2 | N3 | 90.0° | 110.2° |
| N2 | N3 | C4 | 90.0° | 108.3° |
| N2 | N3 | C1 | 90.0° | 125.9° |
| N3 | C4 | C19 | 90.0° | 106.2° |
| C4 | N3 | C1 | 90.0° | 125.9° |
| N3 | C4 | H1 | 90.0° | 126.9° |
| C19 | C4 | H1 | 90.0° | 126.9° |
| N3 | C1 | C2 | 90.0° | 109.5° |
| N3 | C1 | H2 | 90.0° | 109.5° |
| N3 | C1 | H3 | 90.0° | 109.5° |
| C1 | C2 | O1 | 90.0° | 109.5° |
| C2 | C1 | H2 | 90.0° | 109.5° |
| C2 | C1 | H3 | 90.0° | 109.5° |
| C1 | C2 | H35 | 90.0° | 109.5° |
| C1 | C2 | H36 | 90.0° | 109.5° |
| C2 | O1 | C5 | 90.0° | 114.0° |
| O1 | C2 | H35 | 90.0° | 109.5° |
| O1 | C2 | H36 | 90.0° | 109.5° |
| O1 | C5 | C6 | 90.0° | 109.5° |
| O1 | C5 | H37 | 90.0° | 109.4° |
| O1 | C5 | H38 | 90.0° | 109.5° |
| C5 | C6 | O2 | 90.0° | 109.5° |
| C6 | C5 | H37 | 90.0° | 109.5° |
| C6 | C5 | H38 | 90.0° | 109.5° |
| C5 | C6 | H39 | 90.0° | 109.5° |
| C5 | C6 | H40 | 90.0° | 109.5° |
| C6 | O2 | C8 | 90.0° | 114.0° |
| O2 | C6 | H39 | 90.0° | 109.5° |
| O2 | C6 | H40 | 90.0° | 109.5° |
| O2 | C8 | C9 | 90.0° | 109.4° |
| O2 | C8 | H41 | 90.0° | 109.5° |
| O2 | C8 | H42 | 90.0° | 109.5° |
| C8 | C9 | N4 | 90.0° | 120.0° |
| C8 | C9 | O3 | 90.0° | 120.0° |
| C9 | C8 | H41 | 90.0° | 109.4° |
| C9 | C8 | H42 | 90.0° | 109.5° |
| N4 | C9 | O3 | 90.0° | 120.1° |
| C9 | N4 | C10 | 90.0° | 120.8° |
| C9 | N4 | C13 | 90.0° | 120.9° |
| N4 | C10 | C3 | 90.0° | 108.5° |
| C10 | N4 | C13 | 90.0° | 118.2° |
| N4 | C10 | H43 | 90.0° | 109.6° |
| N4 | C10 | H44 | 90.0° | 109.6° |
| C10 | C3 | N5 | 90.0° | 109.3° |
| C3 | C10 | H43 | 90.0° | 109.6° |
| C3 | C10 | H44 | 90.0° | 109.6° |
| C10 | C3 | H45 | 90.0° | 109.5° |
| C10 | C3 | H46 | 90.0° | 109.5° |
| C3 | N5 | C12 | 90.0° | 111.3° |
| C3 | N5 | C7 | 90.0° | 111.0° |
| N5 | C3 | H45 | 90.0° | 109.5° |
| N5 | C3 | H46 | 90.0° | 109.5° |
| N5 | C12 | C13 | 90.0° | 109.4° |
| C12 | N5 | C7 | 90.0° | 111.0° |
| N5 | C12 | H47 | 90.0° | 109.5° |
| N5 | C12 | H48 | 90.0° | 109.5° |
| C12 | C13 | N4 | 90.0° | 108.8° |
| C13 | C12 | H47 | 90.0° | 109.6° |
| C13 | C12 | H48 | 90.0° | 109.3° |
| C12 | C13 | H49 | 90.0° | 109.7° |
| C12 | C13 | H50 | 90.0° | 109.7° |
| N4 | C13 | H49 | 90.0° | 109.7° |
| N4 | C13 | H50 | 90.0° | 109.3° |
| N5 | C7 | C11 | 90.0° | 120.0° |
| N5 | C7 | C17 | 90.0° | 120.0° |
| C7 | C11 | C14 | 90.0° | 120.0° |
| C11 | C7 | C17 | 90.0° | 120.0° |
| C7 | C11 | H51 | 90.0° | 120.0° |
| C11 | C14 | C15 | 90.0° | 120.0° |
| C14 | C11 | H51 | 90.0° | 120.0° |
| C11 | C14 | H52 | 90.0° | 120.0° |
| C14 | C15 | C16 | 90.0° | 120.0° |
| C14 | C15 | N12 | 90.0° | 120.0° |
| C15 | C14 | H52 | 90.0° | 120.0° |
| C15 | C16 | C17 | 90.0° | 120.0° |
| C16 | C15 | N12 | 90.0° | 120.0° |
| C15 | C16 | H53 | 90.0° | 120.0° |
| C16 | C17 | C7 | 90.0° | 119.9° |
| C16 | C17 | F1 | 90.0° | 120.0° |
| C17 | C16 | H53 | 90.0° | 120.0° |
| C7 | C17 | F1 | 90.0° | 120.0° |
| C15 | N12 | C50 | 90.0° | 125.6° |
| C15 | N12 | C53 | 90.0° | 125.5° |
| N12 | C50 | O17 | 90.0° | 113.9° |
| C50 | N12 | C53 | 90.0° | 108.9° |
| N12 | C50 | O4 | 90.0° | 123.0° |
| C50 | O17 | C52 | 90.0° | 109.4° |
| O17 | C50 | O4 | 90.0° | 123.0° |
| O17 | C52 | C53 | 90.0° | 104.0° |
| O17 | C52 | C18 | 90.0° | 110.5° |
| O17 | C52 | H54 | 90.0° | 110.5° |
| C52 | C53 | N12 | 90.0° | 103.8° |
| C53 | C52 | C18 | 90.0° | 110.8° |
| C53 | C52 | H54 | 90.0° | 110.3° |
| C52 | C53 | H55 | 90.0° | 110.5° |
| C52 | C53 | H56 | 90.0° | 110.6° |
| N12 | C53 | H55 | 90.0° | 110.9° |
| N12 | C53 | H56 | 90.0° | 110.3° |
| C52 | C18 | N13 | 90.0° | 109.5° |
| C18 | C52 | H54 | 90.0° | 110.6° |
| C52 | C18 | H57 | 90.0° | 109.4° |
| C52 | C18 | H58 | 90.0° | 109.4° |
| C18 | N13 | C54 | 90.0° | 120.0° |
| N13 | C18 | H57 | 90.0° | 109.5° |
| N13 | C18 | H58 | 90.0° | 109.5° |
| C18 | N13 | H59 | 90.0° | 120.0° |
| N13 | C54 | C55 | 90.0° | 120.0° |
| N13 | C54 | O18 | 90.0° | 120.0° |
| C54 | N13 | H59 | 90.0° | 120.0° |
| C55 | C54 | O18 | 90.0° | 120.0° |
| C54 | C55 | H60 | 90.0° | 109.5° |
| C54 | C55 | H61 | 90.0° | 109.5° |
| C54 | C55 | H62 | 90.0° | 109.5° |
| H2 | C1 | H3 | 90.0° | 109.5° |
| H35 | C2 | H36 | 90.0° | 109.5° |
| H37 | C5 | H38 | 90.0° | 109.5° |
| H39 | C6 | H40 | 90.0° | 109.5° |
| H41 | C8 | H42 | 90.0° | 109.5° |
| H43 | C10 | H44 | 90.0° | 109.8° |
| H45 | C3 | H46 | 90.0° | 109.5° |
| H47 | C12 | H48 | 90.0° | 109.5° |
| H49 | C13 | H50 | 90.0° | 109.7° |
| H55 | C53 | H56 | 90.0° | 110.6° |
| H57 | C18 | H58 | 90.0° | 109.5° |
| H60 | C55 | H61 | 90.0° | 109.5° |
| H60 | C55 | H62 | 90.0° | 109.5° |
| H61 | C55 | H62 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C32 | C33 | H19 | 180.0° | 180.0° |
| C32 | C31 | C30 | H18 | 180.0° | 179.9° |
| C31 | C32 | C33 | C34 | 2.9° | 0.0° |
| C32 | C31 | C30 | C29 | 177.2° | 180.0° |
| C32 | C31 | C30 | C35 | 0.3° | 0.3° |
| C31 | C32 | C33 | H20 | 177.1° | 180.0° |
| C33 | C32 | C31 | C30 | 2.4° | 0.0° |
| C32 | C33 | C34 | H20 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 1.1° | 0.3° |
| C32 | C33 | C34 | O9 | 179.9° | 180.0° |
| C33 | C32 | C31 | H18 | 177.6° | 179.9° |
| C31 | C30 | C29 | O8 | 4.3° | 179.7° |
| C31 | C30 | C29 | C35 | 177.2° | 179.7° |
| C31 | C30 | C29 | N9 | 176.9° | 0.3° |
| C31 | C30 | C35 | C34 | 1.5° | 0.6° |
| C31 | C30 | C35 | O10 | 178.6° | 179.7° |
| C30 | C31 | C32 | H19 | 177.6° | 180.0° |
| O8 | C29 | C30 | N9 | 178.8° | 180.0° |
| O8 | C29 | C30 | C35 | 172.9° | 0.0° |
| O8 | C29 | N9 | C28 | 12.5° | 0.0° |
| O8 | C29 | N9 | H17 | 167.5° | 180.0° |
| C33 | C34 | C35 | C30 | 1.0° | 0.6° |
| C33 | C34 | C35 | O9 | 178.7° | 179.7° |
| C33 | C34 | C35 | O10 | 178.3° | 179.7° |
| C34 | C33 | C32 | H19 | 177.2° | 180.0° |
| C33 | C34 | O9 | H21 | 180.0° | 90.1° |
| C29 | C30 | C35 | C34 | 178.7° | 179.7° |
| C29 | C30 | C35 | O10 | 4.2° | 0.0° |
| C30 | C29 | N9 | C28 | 166.2° | 180.0° |
| C30 | C29 | N9 | H17 | 13.7° | 0.0° |
| C29 | C30 | C31 | H18 | 2.8° | 0.1° |
| C35 | C30 | C29 | N9 | 5.9° | 180.0° |
| C30 | C35 | C34 | O10 | 177.3° | 179.7° |
| C30 | C35 | C34 | O9 | 177.7° | 179.7° |
| C35 | C30 | C31 | H18 | 179.7° | 179.8° |
| C30 | C35 | O10 | H22 | 180.0° | 90.0° |
| C29 | N9 | C28 | C27 | 85.6° | 180.0° |
| C29 | N9 | C28 | H17 | 180.0° | 179.9° |
| C29 | N9 | C28 | H15 | 153.7° | 59.9° |
| C29 | N9 | C28 | H16 | 35.1° | 60.0° |
| O7 | C27 | C28 | N8 | 179.0° | 180.0° |
| O7 | C27 | C28 | N9 | 108.2° | 0.0° |
| O7 | C27 | N8 | C26 | 5.5° | 0.0° |
| O7 | C27 | N8 | H14 | 174.5° | 180.0° |
| O7 | C27 | C28 | H15 | 131.1° | 120.0° |
| O7 | C27 | C28 | H16 | 12.6° | 119.9° |
| C35 | C34 | C33 | H20 | 178.9° | 179.8° |
| C35 | C34 | O9 | H21 | 1.2° | 89.6° |
| C34 | C35 | O10 | H22 | 2.8° | 89.7° |
| O9 | C34 | C35 | O10 | 0.5° | 0.0° |
| O9 | C34 | C33 | H20 | 0.1° | 0.1° |
| C27 | C28 | N9 | H15 | 120.7° | 120.0° |
| C27 | C28 | N9 | H16 | 120.7° | 120.0° |
| C28 | C27 | N8 | C26 | 173.5° | 180.0° |
| C28 | C27 | N8 | H14 | 6.5° | 0.0° |
| C27 | C28 | H15 | H16 | 117.7° | 120.0° |
| C27 | C28 | N9 | H17 | 94.4° | 0.0° |
| N8 | C27 | C28 | N9 | 70.9° | 180.0° |
| C27 | N8 | C26 | H14 | 180.0° | 180.0° |
| C27 | N8 | C26 | C25 | 175.5° | 180.0° |
| C27 | N8 | C26 | H12 | 63.9° | 60.0° |
| C27 | N8 | C26 | H13 | 55.0° | 60.0° |
| N8 | C27 | C28 | H15 | 49.9° | 60.0° |
| N8 | C27 | C28 | H16 | 168.4° | 60.1° |
| N9 | C28 | H15 | H16 | 117.7° | 119.9° |
| N8 | C26 | C25 | H12 | 120.6° | 120.0° |
| N8 | C26 | C25 | H13 | 120.6° | 120.0° |
| N8 | C26 | C25 | N10 | 74.6° | 55.0° |
| N8 | C26 | C25 | C24 | 47.0° | 175.0° |
| N8 | C26 | C25 | H11 | 165.0° | 65.0° |
| N8 | C26 | H12 | H13 | 118.3° | 120.0° |
| C26 | C25 | N10 | C24 | 123.5° | 120.0° |
| C26 | C25 | N10 | H11 | 120.0° | 120.0° |
| C26 | C25 | C24 | H11 | 117.9° | 120.0° |
| C26 | C25 | N10 | C36 | 140.0° | 60.0° |
| C26 | C25 | C24 | O6 | 49.5° | 100.0° |
| C26 | C25 | C24 | N7 | 127.2° | 80.0° |
| C25 | C26 | H12 | H13 | 118.2° | 120.0° |
| C25 | C26 | N8 | H14 | 4.4° | 0.0° |
| C26 | C25 | N10 | H23 | 40.1° | 120.0° |
| N10 | C25 | C24 | H11 | 117.0° | 120.0° |
| C25 | N10 | C36 | H23 | 180.0° | 179.9° |
| C25 | N10 | C36 | C37 | 177.5° | 180.0° |
| C25 | N10 | C36 | O11 | 3.7° | 0.0° |
| N10 | C25 | C24 | O6 | 174.6° | 20.0° |
| N10 | C25 | C24 | N7 | 2.1° | 160.0° |
| N10 | C25 | C26 | H12 | 46.0° | 65.0° |
| N10 | C25 | C26 | H13 | 164.8° | 175.0° |
| C24 | C25 | N10 | C36 | 96.6° | 60.0° |
| C25 | C24 | O6 | N7 | 176.5° | 180.0° |
| C25 | C24 | N7 | C23 | 173.8° | 180.0° |
| C25 | C24 | N7 | H10 | 6.2° | 0.0° |
| C24 | C25 | C26 | H12 | 167.6° | 55.0° |
| C24 | C25 | C26 | H13 | 73.6° | 65.0° |
| C24 | C25 | N10 | H23 | 83.4° | 120.0° |
| N10 | C36 | C37 | C42 | 4.7° | 179.7° |
| N10 | C36 | C37 | O11 | 178.8° | 180.0° |
| N10 | C36 | C37 | C38 | 173.7° | 0.0° |
| C36 | N10 | C25 | H11 | 20.0° | 180.0° |
| O13 | C42 | C41 | O12 | 4.1° | 0.3° |
| O13 | C42 | C41 | C37 | 176.6° | 179.5° |
| O13 | C42 | C37 | C36 | 2.2° | 0.3° |
| O13 | C42 | C41 | C40 | 179.9° | 180.0° |
| O13 | C42 | C37 | C38 | 176.3° | 180.0° |
| O12 | C41 | C42 | C40 | 176.0° | 179.7° |
| O12 | C41 | C42 | C37 | 179.3° | 179.7° |
| O12 | C41 | C40 | C39 | 179.8° | 180.0° |
| O12 | C41 | C40 | H26 | 0.2° | 0.0° |
| C41 | C42 | C37 | C36 | 178.5° | 179.8° |
| C41 | C42 | C37 | C38 | 0.1° | 0.5° |
| C42 | C41 | C40 | C39 | 4.0° | 0.2° |
| C42 | C41 | C40 | H26 | 176.0° | 179.8° |
| C42 | C41 | O12 | H27 | 180.0° | 89.8° |
| C41 | C42 | O13 | H28 | 180.0° | 90.0° |
| C42 | C37 | C36 | C38 | 178.4° | 179.7° |
| C42 | C37 | C36 | O11 | 176.6° | 0.3° |
| C37 | C42 | C41 | C40 | 3.3° | 0.5° |
| C42 | C37 | C38 | C39 | 3.0° | 0.3° |
| C42 | C37 | C38 | H24 | 177.0° | 179.8° |
| C37 | C42 | O13 | H28 | 3.5° | 90.5° |
| C36 | C37 | C38 | C39 | 178.6° | 180.0° |
| C37 | C36 | N10 | H23 | 2.5° | 0.0° |
| C36 | C37 | C38 | H24 | 1.4° | 0.1° |
| O11 | C36 | C37 | C38 | 5.0° | 180.0° |
| O11 | C36 | N10 | H23 | 176.3° | 180.0° |
| C41 | C40 | C39 | C38 | 1.1° | 0.0° |
| C41 | C40 | C39 | H26 | 180.0° | 180.0° |
| C41 | C40 | C39 | H25 | 178.9° | 180.0° |
| C40 | C41 | O12 | H27 | 4.1° | 90.0° |
| C37 | C38 | C39 | H24 | 180.0° | 179.9° |
| C37 | C38 | C39 | C40 | 2.4° | 0.0° |
| C37 | C38 | C39 | H25 | 177.6° | 180.0° |
| C38 | C39 | C40 | H25 | 180.0° | 180.0° |
| C38 | C39 | C40 | H26 | 178.8° | 180.0° |
| C40 | C39 | C38 | H24 | 177.6° | 179.9° |
| C19 | C20 | N6 | H4 | 120.5° | 120.0° |
| C19 | C20 | N6 | H5 | 120.5° | 120.0° |
| C19 | C20 | N6 | C21 | 166.7° | 180.0° |
| C19 | C20 | H4 | H5 | 118.5° | 120.0° |
| C19 | C20 | N6 | H6 | 13.3° | 0.0° |
| C20 | C19 | N1 | C4 | 90.0° | 179.7° |
| C20 | C19 | N1 | N2 | 90.0° | 180.0° |
| C20 | C19 | C4 | N3 | 90.0° | 179.9° |
| C20 | C19 | C4 | H1 | 90.0° | 0.3° |
| C20 | N6 | C21 | O5 | 2.9° | 0.0° |
| C20 | N6 | C21 | H6 | 180.0° | 180.0° |
| C20 | N6 | C21 | C22 | 179.7° | 180.0° |
| N6 | C20 | H4 | H5 | 118.5° | 120.0° |
| N6 | C20 | C19 | N1 | 176.6° | 84.9° |
| N6 | C20 | C19 | C4 | 176.6° | 94.7° |
| O6 | C24 | N7 | C23 | 2.8° | 0.0° |
| O6 | C24 | N7 | H10 | 177.2° | 180.0° |
| O6 | C24 | C25 | H11 | 68.4° | 139.9° |
| C24 | N7 | C23 | H10 | 180.0° | 180.0° |
| C24 | N7 | C23 | C22 | 87.7° | 180.0° |
| C24 | N7 | C23 | H8 | 151.8° | 60.0° |
| C24 | N7 | C23 | H9 | 32.8° | 60.0° |
| N7 | C24 | C25 | H11 | 114.9° | 40.0° |
| O5 | C21 | N6 | C22 | 176.8° | 180.0° |
| O5 | C21 | C22 | N11 | 8.6° | 20.0° |
| O5 | C21 | C22 | C23 | 115.7° | 99.9° |
| O5 | C21 | N6 | H6 | 177.2° | 180.0° |
| O5 | C21 | C22 | H7 | 125.4° | 140.0° |
| O15 | C48 | C49 | O16 | 0.8° | 0.6° |
| O15 | C48 | C49 | C47 | 179.1° | 179.4° |
| O15 | C48 | C49 | C44 | 178.7° | 180.0° |
| O15 | C48 | C47 | C46 | 178.2° | 179.7° |
| O15 | C48 | C47 | H32 | 1.8° | 0.3° |
| O16 | C49 | C48 | C44 | 179.5° | 179.4° |
| O16 | C49 | C48 | C47 | 179.9° | 180.0° |
| O16 | C49 | C44 | C43 | 4.1° | 0.3° |
| O16 | C49 | C44 | C45 | 179.2° | 180.0° |
| N6 | C21 | C22 | N11 | 168.3° | 160.0° |
| N6 | C21 | C22 | C23 | 67.4° | 80.0° |
| C21 | N6 | C20 | H4 | 46.2° | 60.0° |
| C21 | N6 | C20 | H5 | 72.8° | 60.0° |
| N6 | C21 | C22 | H7 | 51.5° | 40.0° |
| N7 | C23 | C22 | C21 | 47.1° | 175.0° |
| N7 | C23 | C22 | N11 | 76.0° | 55.0° |
| N7 | C23 | C22 | H8 | 120.5° | 120.1° |
| N7 | C23 | C22 | H9 | 120.5° | 120.0° |
| N7 | C23 | C22 | H7 | 166.0° | 64.9° |
| N7 | C23 | H8 | H9 | 118.5° | 120.0° |
| C21 | C22 | N11 | C23 | 126.4° | 120.0° |
| C21 | C22 | N11 | H7 | 116.2° | 120.0° |
| C21 | C22 | C23 | H7 | 118.9° | 120.1° |
| C21 | C22 | N11 | C43 | 79.1° | 60.0° |
| C22 | C21 | N6 | H6 | 0.4° | 0.0° |
| C21 | C22 | C23 | H8 | 167.6° | 54.9° |
| C21 | C22 | C23 | H9 | 73.4° | 65.0° |
| C21 | C22 | N11 | H29 | 100.9° | 120.0° |
| C49 | C48 | C47 | C46 | 0.9° | 0.3° |
| C48 | C49 | C44 | C43 | 175.4° | 179.7° |
| C48 | C49 | C44 | C45 | 0.2° | 0.5° |
| C49 | C48 | C47 | H32 | 179.1° | 179.8° |
| C49 | C48 | O15 | H33 | 180.0° | 90.0° |
| C48 | C49 | O16 | H34 | 180.0° | 90.0° |
| C47 | C48 | C49 | C44 | 0.5° | 0.6° |
| C48 | C47 | C46 | H32 | 180.0° | 179.9° |
| C48 | C47 | C46 | C45 | 0.6° | 0.0° |
| C48 | C47 | C46 | H31 | 179.4° | 180.0° |
| C47 | C48 | O15 | H33 | 0.9° | 90.6° |
| C49 | C44 | C43 | N11 | 32.9° | 179.7° |
| C49 | C44 | C43 | C45 | 175.1° | 179.7° |
| C49 | C44 | C43 | O14 | 140.3° | 0.3° |
| C49 | C44 | C45 | C46 | 0.4° | 0.3° |
| C49 | C44 | C45 | H30 | 179.6° | 179.8° |
| C44 | C49 | O16 | H34 | 0.6° | 90.5° |
| C47 | C46 | C45 | C44 | 0.1° | 0.0° |
| C47 | C46 | C45 | H31 | 180.0° | 180.0° |
| C47 | C46 | C45 | H30 | 179.9° | 179.9° |
| N11 | C22 | C23 | H7 | 117.9° | 119.9° |
| C22 | N11 | C43 | H29 | 180.0° | 180.0° |
| C22 | N11 | C43 | C44 | 175.3° | 179.9° |
| C22 | N11 | C43 | O14 | 2.2° | 0.0° |
| N11 | C22 | C23 | H8 | 44.5° | 65.1° |
| N11 | C22 | C23 | H9 | 163.4° | 175.0° |
| C23 | C22 | N11 | C43 | 154.5° | 60.0° |
| C22 | C23 | H8 | H9 | 118.4° | 119.9° |
| C22 | C23 | N7 | H10 | 92.4° | 0.1° |
| C23 | C22 | N11 | H29 | 25.5° | 120.0° |
| N11 | C43 | C44 | O14 | 173.2° | 180.0° |
| N11 | C43 | C44 | C45 | 152.0° | 0.0° |
| C43 | N11 | C22 | H7 | 37.1° | 180.0° |
| C43 | C44 | C45 | C46 | 175.6° | 180.0° |
| C44 | C43 | N11 | H29 | 4.8° | 0.0° |
| C43 | C44 | C45 | H30 | 4.4° | 0.0° |
| C45 | C44 | C43 | O14 | 34.8° | 180.0° |
| C44 | C45 | C46 | H30 | 180.0° | 179.9° |
| C44 | C45 | C46 | H31 | 179.9° | 180.0° |
| O14 | C43 | N11 | H29 | 177.8° | 180.0° |
| C45 | C46 | C47 | H32 | 179.4° | 180.0° |
| H4 | C20 | N6 | H6 | 133.8° | 120.0° |
| H4 | C20 | C19 | N1 | 62.9° | 35.0° |
| H4 | C20 | C19 | C4 | 62.9° | 145.3° |
| H5 | C20 | N6 | H6 | 107.2° | 120.0° |
| H5 | C20 | C19 | N1 | 56.1° | 155.1° |
| H5 | C20 | C19 | C4 | 56.1° | 25.3° |
| H7 | C22 | C23 | H8 | 73.5° | 175.0° |
| H7 | C22 | C23 | H9 | 45.5° | 55.1° |
| H7 | C22 | N11 | H29 | 142.9° | 0.1° |
| H8 | C23 | N7 | H10 | 28.1° | 120.0° |
| H9 | C23 | N7 | H10 | 147.2° | 120.0° |
| H11 | C25 | C26 | H12 | 74.4° | 175.0° |
| H11 | C25 | C26 | H13 | 44.4° | 55.0° |
| H11 | C25 | N10 | H23 | 160.0° | 0.0° |
| H12 | C26 | N8 | H14 | 116.1° | 120.0° |
| H13 | C26 | N8 | H14 | 125.0° | 120.0° |
| H15 | C28 | N9 | H17 | 26.3° | 120.0° |
| H16 | C28 | N9 | H17 | 144.9° | 120.0° |
| H18 | C31 | C32 | H19 | 2.4° | 0.1° |
| H19 | C32 | C33 | H20 | 2.8° | 0.1° |
| H24 | C38 | C39 | H25 | 2.4° | 0.0° |
| H25 | C39 | C40 | H26 | 1.2° | 0.0° |
| H30 | C45 | C46 | H31 | 0.1° | 0.0° |
| H31 | C46 | C47 | H32 | 0.6° | 0.0° |
| C19 | N1 | N2 | N3 | 90.0° | 0.0° |
| N1 | C19 | C4 | N3 | 90.0° | 0.5° |
| N1 | C19 | C4 | H1 | 90.0° | 180.0° |
| N1 | N2 | N3 | C4 | 90.0° | 0.3° |
| N2 | N1 | C19 | C4 | 90.0° | 0.3° |
| N1 | N2 | N3 | C1 | 90.0° | 180.0° |
| N2 | N3 | C4 | C1 | 90.0° | 179.8° |
| N2 | N3 | C4 | C19 | 90.0° | 0.4° |
| N2 | N3 | C1 | C2 | 90.0° | 55.0° |
| N2 | N3 | C4 | H1 | 90.0° | 180.0° |
| N2 | N3 | C1 | H2 | 90.0° | 65.0° |
| N2 | N3 | C1 | H3 | 90.0° | 174.9° |
| N3 | C4 | C19 | H1 | 90.0° | 179.5° |
| C4 | N3 | C1 | C2 | 90.0° | 125.3° |
| C4 | N3 | C1 | H2 | 90.0° | 114.7° |
| C4 | N3 | C1 | H3 | 90.0° | 5.3° |
| C19 | C4 | N3 | C1 | 90.0° | 179.8° |
| N3 | C1 | C2 | H2 | 90.0° | 120.0° |
| N3 | C1 | C2 | H3 | 90.0° | 120.0° |
| N3 | C1 | C2 | O1 | 90.0° | 180.0° |
| C1 | N3 | C4 | H1 | 90.0° | 0.3° |
| N3 | C1 | H2 | H3 | 90.0° | 120.0° |
| N3 | C1 | C2 | H35 | 90.0° | 60.0° |
| N3 | C1 | C2 | H36 | 90.0° | 60.0° |
| C1 | C2 | O1 | H35 | 90.0° | 120.0° |
| C1 | C2 | O1 | H36 | 90.0° | 120.0° |
| C1 | C2 | O1 | C5 | 90.0° | 180.0° |
| C2 | C1 | H2 | H3 | 90.0° | 120.0° |
| C1 | C2 | H35 | H36 | 90.0° | 120.0° |
| C2 | O1 | C5 | C6 | 90.0° | 180.0° |
| O1 | C2 | C1 | H2 | 90.0° | 60.0° |
| O1 | C2 | C1 | H3 | 90.0° | 60.0° |
| O1 | C2 | H35 | H36 | 90.0° | 120.0° |
| C2 | O1 | C5 | H37 | 90.0° | 60.0° |
| C2 | O1 | C5 | H38 | 90.0° | 60.0° |
| O1 | C5 | C6 | H37 | 90.0° | 120.0° |
| O1 | C5 | C6 | H38 | 90.0° | 120.1° |
| O1 | C5 | C6 | O2 | 90.0° | 64.9° |
| C5 | O1 | C2 | H35 | 90.0° | 60.0° |
| C5 | O1 | C2 | H36 | 90.0° | 60.0° |
| O1 | C5 | H37 | H38 | 90.0° | 120.0° |
| O1 | C5 | C6 | H39 | 90.0° | 175.1° |
| O1 | C5 | C6 | H40 | 90.0° | 55.0° |
| C5 | C6 | O2 | H39 | 90.0° | 120.0° |
| C5 | C6 | O2 | H40 | 90.0° | 120.0° |
| C5 | C6 | O2 | C8 | 90.0° | 180.0° |
| C6 | C5 | H37 | H38 | 90.0° | 120.0° |
| C5 | C6 | H39 | H40 | 90.0° | 120.0° |
| C6 | O2 | C8 | C9 | 90.0° | 179.9° |
| O2 | C6 | C5 | H37 | 90.0° | 55.0° |
| O2 | C6 | C5 | H38 | 90.0° | 175.0° |
| O2 | C6 | H39 | H40 | 90.0° | 120.0° |
| C6 | O2 | C8 | H41 | 90.0° | 60.0° |
| C6 | O2 | C8 | H42 | 90.0° | 60.0° |
| O2 | C8 | C9 | H41 | 90.0° | 119.9° |
| O2 | C8 | C9 | H42 | 90.0° | 120.0° |
| O2 | C8 | C9 | N4 | 90.0° | 180.0° |
| O2 | C8 | C9 | O3 | 90.0° | 0.1° |
| C8 | O2 | C6 | H39 | 90.0° | 60.0° |
| C8 | O2 | C6 | H40 | 90.0° | 60.0° |
| O2 | C8 | H41 | H42 | 90.0° | 120.0° |
| C8 | C9 | N4 | O3 | 90.0° | 179.9° |
| C8 | C9 | N4 | C10 | 90.0° | 179.9° |
| C8 | C9 | N4 | C13 | 90.0° | 0.3° |
| C9 | C8 | H41 | H42 | 90.0° | 120.0° |
| C9 | N4 | C10 | C13 | 90.0° | 179.7° |
| C9 | N4 | C10 | C3 | 90.0° | 128.8° |
| C9 | N4 | C13 | C12 | 90.0° | 128.9° |
| N4 | C9 | C8 | H41 | 90.0° | 60.1° |
| N4 | C9 | C8 | H42 | 90.0° | 60.0° |
| C9 | N4 | C10 | H43 | 90.0° | 111.5° |
| C9 | N4 | C10 | H44 | 90.0° | 9.1° |
| C9 | N4 | C13 | H49 | 90.0° | 8.9° |
| C9 | N4 | C13 | H50 | 90.0° | 111.4° |
| O3 | C9 | N4 | C10 | 90.0° | 0.1° |
| O3 | C9 | N4 | C13 | 90.0° | 179.8° |
| O3 | C9 | C8 | H41 | 90.0° | 120.0° |
| O3 | C9 | C8 | H42 | 90.0° | 119.9° |
| N4 | C10 | C3 | H43 | 90.0° | 119.7° |
| N4 | C10 | C3 | H44 | 90.0° | 119.7° |
| N4 | C10 | C3 | N5 | 90.0° | 53.8° |
| C10 | N4 | C13 | C12 | 90.0° | 50.9° |
| N4 | C10 | H43 | H44 | 90.0° | 120.5° |
| N4 | C10 | C3 | H45 | 90.0° | 173.8° |
| N4 | C10 | C3 | H46 | 90.0° | 66.1° |
| C10 | N4 | C13 | H49 | 90.0° | 170.8° |
| C10 | N4 | C13 | H50 | 90.0° | 68.8° |
| C10 | C3 | N5 | H45 | 90.0° | 119.9° |
| C10 | C3 | N5 | H46 | 90.0° | 120.0° |
| C10 | C3 | N5 | C12 | 90.0° | 63.1° |
| C3 | C10 | N4 | C13 | 90.0° | 50.9° |
| C10 | C3 | N5 | C7 | 90.0° | 172.7° |
| C3 | C10 | H43 | H44 | 90.0° | 120.5° |
| C10 | C3 | H45 | H46 | 90.0° | 120.1° |
| C3 | N5 | C12 | C7 | 90.0° | 124.1° |
| C3 | N5 | C12 | C13 | 90.0° | 63.0° |
| C3 | N5 | C7 | C11 | 90.0° | 60.0° |
| C3 | N5 | C7 | C17 | 90.0° | 119.7° |
| N5 | C3 | C10 | H43 | 90.0° | 65.9° |
| N5 | C3 | C10 | H44 | 90.0° | 173.5° |
| N5 | C3 | H45 | H46 | 90.0° | 120.1° |
| C3 | N5 | C12 | H47 | 90.0° | 176.9° |
| C3 | N5 | C12 | H48 | 90.0° | 56.8° |
| N5 | C12 | C13 | H47 | 90.0° | 120.1° |
| N5 | C12 | C13 | H48 | 90.0° | 119.9° |
| N5 | C12 | C13 | N4 | 90.0° | 53.6° |
| C12 | N5 | C7 | C11 | 90.0° | 175.7° |
| C12 | N5 | C7 | C17 | 90.0° | 4.6° |
| C12 | N5 | C3 | H45 | 90.0° | 176.9° |
| C12 | N5 | C3 | H46 | 90.0° | 56.8° |
| N5 | C12 | H47 | H48 | 90.0° | 120.1° |
| N5 | C12 | C13 | H49 | 90.0° | 173.5° |
| N5 | C12 | C13 | H50 | 90.0° | 65.9° |
| C12 | C13 | N4 | H49 | 90.0° | 119.9° |
| C12 | C13 | N4 | H50 | 90.0° | 119.7° |
| C13 | C12 | N5 | C7 | 90.0° | 172.9° |
| C13 | C12 | H47 | H48 | 90.0° | 119.9° |
| C12 | C13 | H49 | H50 | 90.0° | 120.5° |
| C13 | N4 | C10 | H43 | 90.0° | 68.8° |
| C13 | N4 | C10 | H44 | 90.0° | 170.6° |
| N4 | C13 | C12 | H47 | 90.0° | 173.7° |
| N4 | C13 | C12 | H48 | 90.0° | 66.3° |
| N4 | C13 | H49 | H50 | 90.0° | 120.1° |
| N5 | C7 | C11 | C17 | 90.0° | 179.7° |
| N5 | C7 | C11 | C14 | 90.0° | 180.0° |
| N5 | C7 | C17 | C16 | 90.0° | 179.7° |
| N5 | C7 | C17 | F1 | 90.0° | 0.3° |
| C7 | N5 | C3 | H45 | 90.0° | 52.8° |
| C7 | N5 | C3 | H46 | 90.0° | 67.3° |
| C7 | N5 | C12 | H47 | 90.0° | 52.8° |
| C7 | N5 | C12 | H48 | 90.0° | 67.3° |
| N5 | C7 | C11 | H51 | 90.0° | 0.1° |
| C7 | C11 | C14 | H51 | 90.0° | 179.9° |
| C7 | C11 | C14 | C15 | 90.0° | 0.0° |
| C11 | C7 | C17 | C16 | 90.0° | 0.6° |
| C11 | C7 | C17 | F1 | 90.0° | 180.0° |
| C7 | C11 | C14 | H52 | 90.0° | 180.0° |
| C11 | C14 | C15 | H52 | 90.0° | 180.0° |
| C11 | C14 | C15 | C16 | 90.0° | 0.0° |
| C14 | C11 | C7 | C17 | 90.0° | 0.3° |
| C11 | C14 | C15 | N12 | 90.0° | 180.0° |
| C14 | C15 | C16 | N12 | 90.0° | 179.9° |
| C14 | C15 | C16 | C17 | 90.0° | 0.3° |
| C14 | C15 | N12 | C50 | 90.0° | 0.0° |
| C14 | C15 | N12 | C53 | 90.0° | 179.8° |
| C15 | C14 | C11 | H51 | 90.0° | 180.0° |
| C14 | C15 | C16 | H53 | 90.0° | 180.0° |
| C15 | C16 | C17 | H53 | 90.0° | 179.7° |
| C15 | C16 | C17 | C7 | 90.0° | 0.6° |
| C15 | C16 | C17 | F1 | 90.0° | 180.0° |
| C16 | C15 | N12 | C50 | 90.0° | 180.0° |
| C16 | C15 | N12 | C53 | 90.0° | 0.3° |
| C16 | C15 | C14 | H52 | 90.0° | 180.0° |
| C16 | C17 | C7 | F1 | 90.0° | 179.4° |
| C17 | C16 | C15 | N12 | 90.0° | 179.7° |
| C17 | C7 | C11 | H51 | 90.0° | 179.7° |
| C7 | C17 | C16 | H53 | 90.0° | 179.7° |
| F1 | C17 | C16 | H53 | 90.0° | 0.3° |
| C15 | N12 | C50 | C53 | 90.0° | 179.8° |
| C15 | N12 | C50 | O17 | 90.0° | 180.0° |
| C15 | N12 | C53 | C52 | 90.0° | 179.9° |
| C15 | N12 | C50 | O4 | 90.0° | 0.0° |
| N12 | C15 | C14 | H52 | 90.0° | 0.1° |
| N12 | C15 | C16 | H53 | 90.0° | 0.0° |
| C15 | N12 | C53 | H55 | 90.0° | 61.4° |
| C15 | N12 | C53 | H56 | 90.0° | 61.4° |
| N12 | C50 | O17 | O4 | 90.0° | 180.0° |
| N12 | C50 | O17 | C52 | 90.0° | 0.0° |
| C50 | N12 | C53 | C52 | 90.0° | 0.4° |
| C50 | N12 | C53 | H55 | 90.0° | 118.3° |
| C50 | N12 | C53 | H56 | 90.0° | 118.8° |
| C50 | O17 | C52 | C53 | 90.0° | 0.3° |
| O17 | C50 | N12 | C53 | 90.0° | 0.2° |
| C50 | O17 | C52 | C18 | 90.0° | 118.7° |
| C50 | O17 | C52 | H54 | 90.0° | 118.6° |
| O17 | C52 | C53 | C18 | 90.0° | 118.7° |
| O17 | C52 | C53 | H54 | 90.0° | 118.5° |
| O17 | C52 | C53 | N12 | 90.0° | 0.4° |
| C52 | O17 | C50 | O4 | 90.0° | 180.0° |
| O17 | C52 | C18 | H54 | 90.0° | 122.6° |
| O17 | C52 | C18 | N13 | 90.0° | 66.4° |
| O17 | C52 | C53 | H55 | 90.0° | 118.6° |
| O17 | C52 | C53 | H56 | 90.0° | 118.6° |
| O17 | C52 | C18 | H57 | 90.0° | 173.5° |
| O17 | C52 | C18 | H58 | 90.0° | 53.6° |
| C52 | C53 | N12 | H55 | 90.0° | 118.7° |
| C52 | C53 | N12 | H56 | 90.0° | 118.4° |
| C53 | C52 | C18 | H54 | 90.0° | 122.7° |
| C53 | C52 | C18 | N13 | 90.0° | 178.9° |
| C52 | C53 | H55 | H56 | 90.0° | 122.8° |
| C53 | C52 | C18 | H57 | 90.0° | 58.8° |
| C53 | C52 | C18 | H58 | 90.0° | 61.2° |
| C53 | N12 | C50 | O4 | 90.0° | 179.7° |
| N12 | C53 | C52 | C18 | 90.0° | 118.4° |
| N12 | C53 | C52 | H54 | 90.0° | 118.8° |
| N12 | C53 | H55 | H56 | 90.0° | 122.7° |
| C52 | C18 | N13 | H57 | 90.0° | 120.0° |
| C52 | C18 | N13 | H58 | 90.0° | 119.9° |
| C52 | C18 | N13 | C54 | 90.0° | 180.0° |
| C18 | C52 | C53 | H55 | 90.0° | 122.7° |
| C18 | C52 | C53 | H56 | 90.0° | 0.1° |
| C52 | C18 | H57 | H58 | 90.0° | 119.9° |
| C52 | C18 | N13 | H59 | 90.0° | 0.1° |
| C18 | N13 | C54 | H59 | 90.0° | 179.9° |
| C18 | N13 | C54 | C55 | 90.0° | 180.0° |
| C18 | N13 | C54 | O18 | 90.0° | 0.0° |
| N13 | C18 | C52 | H54 | 90.0° | 56.2° |
| N13 | C18 | H57 | H58 | 90.0° | 120.0° |
| N13 | C54 | C55 | O18 | 90.0° | 180.0° |
| C54 | N13 | C18 | H57 | 90.0° | 60.0° |
| C54 | N13 | C18 | H58 | 90.0° | 60.1° |
| N13 | C54 | C55 | H60 | 90.0° | 0.0° |
| N13 | C54 | C55 | H61 | 90.0° | 120.1° |
| N13 | C54 | C55 | H62 | 90.0° | 120.0° |
| C55 | C54 | N13 | H59 | 90.0° | 0.1° |
| C54 | C55 | H60 | H61 | 90.0° | 120.0° |
| C54 | C55 | H60 | H62 | 90.0° | 120.0° |
| C54 | C55 | H61 | H62 | 90.0° | 120.0° |
| O18 | C54 | N13 | H59 | 90.0° | 179.9° |
| O18 | C54 | C55 | H60 | 90.0° | 180.0° |
| O18 | C54 | C55 | H61 | 90.0° | 59.9° |
| O18 | C54 | C55 | H62 | 90.0° | 60.0° |
| H2 | C1 | C2 | H35 | 90.0° | 180.0° |
| H2 | C1 | C2 | H36 | 90.0° | 60.0° |
| H3 | C1 | C2 | H35 | 90.0° | 60.0° |
| H3 | C1 | C2 | H36 | 90.0° | 180.0° |
| H37 | C5 | C6 | H39 | 90.0° | 65.0° |
| H37 | C5 | C6 | H40 | 90.0° | 175.0° |
| H38 | C5 | C6 | H39 | 90.0° | 55.0° |
| H38 | C5 | C6 | H40 | 90.0° | 65.0° |
| H43 | C10 | C3 | H45 | 90.0° | 54.1° |
| H43 | C10 | C3 | H46 | 90.0° | 174.2° |
| H44 | C10 | C3 | H45 | 90.0° | 66.6° |
| H44 | C10 | C3 | H46 | 90.0° | 53.5° |
| H47 | C12 | C13 | H49 | 90.0° | 66.4° |
| H47 | C12 | C13 | H50 | 90.0° | 54.1° |
| H48 | C12 | C13 | H49 | 90.0° | 53.6° |
| H48 | C12 | C13 | H50 | 90.0° | 174.2° |
| H51 | C11 | C14 | H52 | 90.0° | 0.1° |
| H54 | C52 | C53 | H55 | 90.0° | 0.1° |
| H54 | C52 | C53 | H56 | 90.0° | 122.9° |
| H54 | C52 | C18 | H57 | 90.0° | 63.8° |
| H54 | C52 | C18 | H58 | 90.0° | 176.2° |
| H57 | C18 | N13 | H59 | 90.0° | 119.9° |
| H58 | C18 | N13 | H59 | 90.0° | 120.0° |
| H60 | C55 | H61 | H62 | 90.0° | 120.0° |
