A1JJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C21 | N2 | sing | 1.46Å | 1.46Å | |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| O4 | C19 | doub | 1.21Å | 1.23Å | |
| C19 | N1 | sing | 1.35Å | 1.34Å | |
| N2 | C22 | sing | 1.35Å | 1.33Å | |
| C17 | S2 | sing | 1.81Å | 1.82Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| N1 | C18 | sing | 1.46Å | 1.43Å | |
| S2 | C16 | sing | 1.71Å | 1.78Å | |
| O3 | C16 | doub | 1.21Å | 1.25Å | |
| N5 | C33 | sing | 1.38Å | 1.33Å | |
| C22 | O5 | doub | 1.21Å | 1.24Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| N4 | C31 | doub | 1.30Å | 1.31Å | Aromatic |
| N4 | C32 | sing | 1.36Å | 1.38Å | Aromatic |
| C16 | C14 | sing | 1.51Å | 1.51Å | |
| C31 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
| O12 | P2 | doub | 1.48Å | 1.48Å | |
| O6 | C23 | sing | 1.43Å | 1.44Å | |
| C33 | C32 | sing | 1.41Å | 1.41Å | Aromatic |
| C33 | N6 | doub | 1.33Å | 1.36Å | Aromatic |
| C32 | C35 | doub | 1.40Å | 1.38Å | Aromatic |
| O15 | C36 | sing | 1.43Å | 1.41Å | |
| S1 | C14 | sing | 1.81Å | 1.88Å | |
| S1 | C13 | sing | 1.76Å | 1.79Å | |
| C23 | C24 | sing | 1.53Å | 1.56Å | |
| C36 | C37 | sing | 1.55Å | 1.52Å | |
| C36 | C30 | sing | 1.55Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| N3 | C35 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C30 | sing | 1.47Å | 1.46Å | |
| N6 | C34 | sing | 1.32Å | 1.34Å | Aromatic |
| C35 | N7 | sing | 1.33Å | 1.35Å | Aromatic |
| C25 | C24 | sing | 1.53Å | 1.54Å | |
| P2 | O13 | sing | 1.61Å | 1.61Å | |
| P2 | O11 | sing | 1.61Å | 1.47Å | |
| P2 | O10 | sing | 1.61Å | 1.58Å | |
| O13 | C28 | sing | 1.43Å | 1.45Å | |
| C37 | C29 | sing | 1.54Å | 1.54Å | |
| C37 | O16 | sing | 1.43Å | 1.42Å | |
| C28 | C29 | sing | 1.53Å | 1.51Å | |
| C30 | O14 | sing | 1.44Å | 1.42Å | |
| C24 | C26 | sing | 1.53Å | 1.53Å | |
| C24 | C27 | sing | 1.53Å | 1.54Å | |
| C34 | N7 | doub | 1.32Å | 1.33Å | Aromatic |
| O18 | P3 | doub | 1.48Å | 1.54Å | |
| C13 | C38 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| O14 | C29 | sing | 1.44Å | 1.45Å | |
| C38 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| O10 | P1 | sing | 1.61Å | 1.61Å | |
| O16 | P3 | sing | 1.61Å | 1.62Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | O7 | sing | 1.43Å | 1.48Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | C39 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| P3 | O19 | sing | 1.61Å | 1.50Å | |
| P3 | O17 | sing | 1.61Å | 1.51Å | |
| O7 | P1 | sing | 1.61Å | 1.61Å | |
| C39 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.38Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C9 | O2 | sing | 1.36Å | 1.39Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| P1 | O9 | doub | 1.48Å | 1.48Å | |
| P1 | O8 | sing | 1.61Å | 1.47Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C8 | sing | 1.43Å | 1.45Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| O6 | H29 | sing | 0.97Å | 0.95Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| O8 | H38 | sing | 0.97Å | 0.95Å | |
| O11 | H39 | sing | 0.97Å | 0.95Å | |
| C28 | H40 | sing | 1.09Å | 1.10Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C29 | H42 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.09Å | 1.10Å | |
| C31 | H44 | sing | 1.08Å | 1.08Å | |
| N5 | H45 | sing | 0.97Å | 1.00Å | |
| N5 | H46 | sing | 0.97Å | 1.00Å | |
| C34 | H47 | sing | 1.08Å | 1.08Å | |
| C36 | H48 | sing | 1.09Å | 1.10Å | |
| O15 | H49 | sing | 0.97Å | 0.95Å | |
| C37 | H50 | sing | 1.09Å | 1.10Å | |
| O17 | H51 | sing | 0.97Å | 0.95Å | |
| O19 | H52 | sing | 0.97Å | 0.95Å | |
| C38 | H53 | sing | 1.08Å | 1.08Å | |
| C39 | H54 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | N2 | 112.6° | 109.5° |
| C21 | C20 | C19 | 115.0° | 109.5° |
| C21 | C20 | H24 | 108.1° | 109.5° |
| C21 | C20 | H25 | 108.1° | 109.5° |
| C20 | C21 | H26 | 108.7° | 109.5° |
| C20 | C21 | H27 | 108.7° | 109.5° |
| C21 | N2 | C22 | 122.2° | 120.0° |
| C21 | N2 | H12 | 118.9° | 120.0° |
| N2 | C21 | H26 | 108.7° | 109.5° |
| N2 | C21 | H27 | 108.7° | 109.5° |
| C20 | C19 | O4 | 120.3° | 120.0° |
| C20 | C19 | N1 | 119.0° | 120.0° |
| C19 | C20 | H24 | 108.1° | 109.5° |
| C19 | C20 | H25 | 108.1° | 109.5° |
| O4 | C19 | N1 | 120.8° | 120.0° |
| C19 | N1 | C18 | 120.9° | 120.0° |
| C19 | N1 | H11 | 119.6° | 120.0° |
| N2 | C22 | O5 | 123.9° | 120.0° |
| N2 | C22 | C23 | 114.3° | 120.0° |
| C22 | N2 | H12 | 118.9° | 120.0° |
| S2 | C17 | C18 | 112.7° | 109.5° |
| C17 | S2 | C16 | 98.0° | 100.0° |
| S2 | C17 | H20 | 108.7° | 109.4° |
| S2 | C17 | H21 | 108.7° | 109.5° |
| C17 | C18 | N1 | 111.3° | 109.5° |
| C18 | C17 | H20 | 108.7° | 109.5° |
| C18 | C17 | H21 | 108.6° | 109.5° |
| C17 | C18 | H22 | 109.0° | 109.5° |
| C17 | C18 | H23 | 109.0° | 109.5° |
| C18 | N1 | H11 | 119.5° | 120.0° |
| N1 | C18 | H22 | 109.0° | 109.5° |
| N1 | C18 | H23 | 109.0° | 109.5° |
| S2 | C16 | O3 | 123.1° | 120.1° |
| S2 | C16 | C14 | 111.7° | 120.0° |
| O3 | C16 | C14 | 125.1° | 119.9° |
| N5 | C33 | C32 | 123.2° | 120.8° |
| N5 | C33 | N6 | 119.2° | 120.8° |
| C33 | N5 | H45 | 109.5° | 120.0° |
| C33 | N5 | H46 | 109.4° | 120.0° |
| O5 | C22 | C23 | 121.7° | 120.0° |
| C22 | C23 | O6 | 111.0° | 109.4° |
| C22 | C23 | C24 | 111.1° | 109.5° |
| C22 | C23 | H28 | 107.1° | 109.5° |
| C31 | N4 | C32 | 103.8° | 109.4° |
| N4 | C31 | N3 | 113.7° | 109.9° |
| N4 | C31 | H44 | 123.1° | 125.0° |
| N4 | C32 | C33 | 131.8° | 134.6° |
| N4 | C32 | C35 | 111.1° | 107.2° |
| C16 | C14 | S1 | 113.7° | 109.5° |
| C16 | C14 | C15 | 109.0° | 109.4° |
| C16 | C14 | H2 | 107.4° | 109.5° |
| C31 | N3 | C35 | 106.1° | 107.5° |
| C31 | N3 | C30 | 127.7° | 126.3° |
| N3 | C31 | H44 | 123.2° | 125.1° |
| O12 | P2 | O13 | 108.2° | 109.5° |
| O12 | P2 | O11 | 119.8° | 109.5° |
| O12 | P2 | O10 | 113.7° | 109.5° |
| O6 | C23 | C24 | 112.6° | 109.4° |
| O6 | C23 | H28 | 108.0° | 109.5° |
| C23 | O6 | H29 | 109.5° | 114.0° |
| C32 | C33 | N6 | 117.6° | 118.4° |
| C33 | C32 | C35 | 117.1° | 118.2° |
| C33 | N6 | C34 | 118.6° | 121.2° |
| C32 | C35 | N3 | 105.3° | 106.0° |
| C32 | C35 | N7 | 126.6° | 119.1° |
| O15 | C36 | C37 | 116.8° | 110.9° |
| O15 | C36 | C30 | 106.1° | 110.8° |
| O15 | C36 | H48 | 112.3° | 110.8° |
| C36 | O15 | H49 | 109.5° | 114.0° |
| C14 | S1 | C13 | 106.4° | 103.0° |
| S1 | C14 | C15 | 114.7° | 109.5° |
| S1 | C14 | H2 | 104.0° | 109.5° |
| S1 | C13 | C38 | 121.8° | 120.0° |
| S1 | C13 | C12 | 119.3° | 120.0° |
| C23 | C24 | C25 | 111.8° | 109.4° |
| C23 | C24 | C26 | 110.8° | 109.5° |
| C23 | C24 | C27 | 106.1° | 109.5° |
| C24 | C23 | H28 | 106.6° | 109.5° |
| C37 | C36 | C30 | 99.6° | 102.1° |
| C36 | C37 | C29 | 102.6° | 104.0° |
| C36 | C37 | O16 | 108.6° | 110.5° |
| C37 | C36 | H48 | 110.6° | 110.9° |
| C36 | C37 | H50 | 111.4° | 110.5° |
| C36 | C30 | N3 | 111.7° | 110.6° |
| C36 | C30 | O14 | 104.5° | 103.4° |
| C36 | C30 | H43 | 109.4° | 110.7° |
| C30 | C36 | H48 | 110.6° | 111.0° |
| C15 | C14 | H2 | 107.5° | 109.5° |
| C14 | C15 | H17 | 109.5° | 109.4° |
| C14 | C15 | H18 | 109.5° | 109.5° |
| C14 | C15 | H19 | 109.5° | 109.5° |
| C35 | N3 | C30 | 126.2° | 126.3° |
| N3 | C35 | N7 | 128.1° | 134.9° |
| N3 | C30 | O14 | 110.3° | 110.6° |
| N3 | C30 | H43 | 110.1° | 110.6° |
| N6 | C34 | N7 | 129.1° | 122.5° |
| N6 | C34 | H47 | 115.5° | 118.8° |
| C35 | N7 | C34 | 111.0° | 120.6° |
| C25 | C24 | C26 | 108.2° | 109.5° |
| C25 | C24 | C27 | 112.1° | 109.5° |
| C24 | C25 | H30 | 109.5° | 109.5° |
| C24 | C25 | H31 | 109.5° | 109.5° |
| C24 | C25 | H32 | 109.5° | 109.5° |
| O13 | P2 | O11 | 107.2° | 109.5° |
| O13 | P2 | O10 | 101.9° | 109.5° |
| P2 | O13 | C28 | 117.9° | 123.0° |
| O11 | P2 | O10 | 104.4° | 109.4° |
| P2 | O11 | H39 | 109.5° | 114.0° |
| P2 | O10 | P1 | 129.9° | 134.0° |
| O13 | C28 | C29 | 111.1° | 109.5° |
| O13 | C28 | H40 | 109.1° | 109.4° |
| O13 | C28 | H41 | 109.1° | 109.5° |
| C29 | C37 | O16 | 109.6° | 110.6° |
| C37 | C29 | C28 | 117.7° | 109.9° |
| C37 | C29 | O14 | 106.2° | 107.4° |
| C37 | C29 | H42 | 108.0° | 110.0° |
| C29 | C37 | H50 | 111.2° | 110.5° |
| C37 | O16 | P3 | 124.3° | 123.0° |
| O16 | C37 | H50 | 112.9° | 110.5° |
| C28 | C29 | O14 | 107.2° | 109.8° |
| C29 | C28 | H40 | 109.1° | 109.5° |
| C29 | C28 | H41 | 109.0° | 109.4° |
| C28 | C29 | H42 | 108.3° | 109.8° |
| C30 | O14 | C29 | 107.8° | 107.0° |
| O14 | C30 | H43 | 110.7° | 110.6° |
| C26 | C24 | C27 | 107.8° | 109.5° |
| C24 | C26 | H33 | 109.5° | 109.5° |
| C24 | C26 | H34 | 109.5° | 109.5° |
| C24 | C26 | H35 | 109.5° | 109.5° |
| C24 | C27 | O7 | 112.3° | 109.5° |
| C24 | C27 | H36 | 108.8° | 109.5° |
| C24 | C27 | H37 | 108.7° | 109.5° |
| N7 | C34 | H47 | 115.5° | 118.8° |
| O18 | P3 | O16 | 109.8° | 109.5° |
| O18 | P3 | O19 | 115.8° | 109.5° |
| O18 | P3 | O17 | 118.6° | 109.4° |
| C38 | C13 | C12 | 118.8° | 119.9° |
| C13 | C38 | C9 | 120.9° | 119.8° |
| C13 | C38 | H53 | 119.5° | 120.1° |
| C13 | C12 | C11 | 119.9° | 120.0° |
| C13 | C12 | H10 | 120.1° | 120.0° |
| O14 | C29 | H42 | 109.2° | 109.8° |
| C38 | C9 | O2 | 119.5° | 120.0° |
| C38 | C9 | C10 | 119.3° | 120.0° |
| C9 | C38 | H53 | 119.5° | 120.1° |
| O10 | P1 | O7 | 107.2° | 109.5° |
| O10 | P1 | O9 | 110.7° | 109.5° |
| O10 | P1 | O8 | 98.9° | 109.4° |
| O16 | P3 | O19 | 103.8° | 109.5° |
| O16 | P3 | O17 | 105.3° | 109.5° |
| C4 | C5 | C6 | 121.1° | 120.1° |
| C5 | C4 | C3 | 120.6° | 120.1° |
| C5 | C4 | H1 | 119.7° | 120.0° |
| C4 | C5 | H3 | 119.5° | 120.0° |
| C5 | C6 | C7 | 119.8° | 119.9° |
| C5 | C6 | C39 | 118.0° | 120.1° |
| C6 | C5 | H3 | 119.5° | 120.0° |
| C4 | C3 | C2 | 119.5° | 119.9° |
| C3 | C4 | H1 | 119.7° | 119.9° |
| C4 | C3 | H13 | 120.3° | 120.0° |
| C12 | C11 | C10 | 121.1° | 120.1° |
| C12 | C11 | H4 | 119.4° | 120.0° |
| C11 | C12 | H10 | 120.1° | 119.9° |
| C27 | O7 | P1 | 118.6° | 123.0° |
| O7 | C27 | H36 | 108.8° | 109.5° |
| O7 | C27 | H37 | 108.8° | 109.5° |
| C6 | C7 | C8 | 117.3° | 109.4° |
| C7 | C6 | C39 | 122.2° | 120.0° |
| C6 | C7 | H5 | 107.5° | 109.5° |
| C6 | C7 | H6 | 107.5° | 109.5° |
| C7 | C8 | O2 | 109.9° | 109.4° |
| C8 | C7 | H5 | 107.5° | 109.5° |
| C8 | C7 | H6 | 107.4° | 109.5° |
| C7 | C8 | H7 | 109.4° | 109.5° |
| C7 | C8 | H8 | 109.4° | 109.5° |
| C6 | C39 | C2 | 121.1° | 119.9° |
| C6 | C39 | H54 | 119.4° | 120.1° |
| C3 | C2 | C39 | 119.7° | 119.9° |
| C3 | C2 | O1 | 115.7° | 120.0° |
| C2 | C3 | H13 | 120.3° | 120.0° |
| O19 | P3 | O17 | 102.0° | 109.5° |
| P3 | O19 | H52 | 109.5° | 114.0° |
| P3 | O17 | H51 | 109.5° | 114.0° |
| O7 | P1 | O9 | 105.9° | 109.5° |
| O7 | P1 | O8 | 111.6° | 109.5° |
| C39 | C2 | O1 | 124.5° | 120.0° |
| C2 | C39 | H54 | 119.4° | 120.0° |
| C2 | O1 | C1 | 119.7° | 117.0° |
| O1 | C1 | H14 | 109.5° | 109.5° |
| O1 | C1 | H15 | 109.5° | 109.5° |
| O1 | C1 | H16 | 109.4° | 109.4° |
| O2 | C9 | C10 | 121.2° | 120.0° |
| C9 | O2 | C8 | 121.4° | 117.0° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C9 | C10 | H9 | 120.0° | 120.0° |
| O9 | P1 | O8 | 121.7° | 109.5° |
| P1 | O8 | H38 | 109.5° | 114.0° |
| C10 | C11 | H4 | 119.4° | 119.9° |
| C11 | C10 | H9 | 120.0° | 120.0° |
| O2 | C8 | H7 | 109.4° | 109.5° |
| O2 | C8 | H8 | 109.4° | 109.4° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.4° |
| H17 | C15 | H19 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.4° | 109.6° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.4° |
| H24 | C20 | H25 | 109.5° | 109.4° |
| H26 | C21 | H27 | 109.5° | 109.4° |
| H30 | C25 | H31 | 109.5° | 109.5° |
| H30 | C25 | H32 | 109.5° | 109.5° |
| H31 | C25 | H32 | 109.5° | 109.4° |
| H33 | C26 | H34 | 109.4° | 109.5° |
| H33 | C26 | H35 | 109.5° | 109.4° |
| H34 | C26 | H35 | 109.5° | 109.5° |
| H36 | C27 | H37 | 109.4° | 109.4° |
| H40 | C28 | H41 | 109.5° | 109.5° |
| H45 | N5 | H46 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | N2 | H26 | 120.4° | 120.1° |
| C20 | C21 | N2 | H27 | 120.5° | 120.0° |
| C21 | C20 | C19 | H24 | 120.8° | 120.1° |
| C21 | C20 | C19 | H25 | 120.8° | 120.0° |
| C21 | C20 | C19 | O4 | 42.1° | 0.0° |
| C21 | C20 | C19 | N1 | 137.7° | 180.0° |
| C20 | C21 | N2 | C22 | 75.4° | 180.0° |
| C20 | C21 | N2 | H12 | 104.6° | 0.0° |
| C21 | C20 | H24 | H25 | 117.5° | 120.0° |
| C20 | C21 | H26 | H27 | 118.6° | 120.0° |
| N2 | C21 | C20 | C19 | 37.8° | 180.0° |
| C21 | N2 | C22 | H12 | 180.0° | 180.0° |
| C21 | N2 | C22 | O5 | 1.4° | 5.0° |
| C21 | N2 | C22 | C23 | 177.6° | 175.1° |
| N2 | C21 | C20 | H24 | 83.0° | 59.9° |
| N2 | C21 | C20 | H25 | 158.6° | 60.0° |
| N2 | C21 | H26 | H27 | 118.6° | 120.0° |
| C20 | C19 | O4 | N1 | 179.8° | 180.0° |
| C20 | C19 | N1 | C18 | 179.8° | 180.0° |
| C20 | C19 | N1 | H11 | 0.3° | 0.0° |
| C19 | C20 | H24 | H25 | 117.5° | 120.0° |
| C19 | C20 | C21 | H26 | 82.7° | 60.0° |
| C19 | C20 | C21 | H27 | 158.3° | 60.0° |
| O4 | C19 | N1 | C18 | 0.5° | 0.0° |
| O4 | C19 | N1 | H11 | 179.5° | 180.0° |
| O4 | C19 | C20 | H24 | 162.9° | 120.1° |
| O4 | C19 | C20 | H25 | 78.7° | 120.0° |
| C19 | N1 | C18 | C17 | 69.8° | 180.0° |
| C19 | N1 | C18 | H11 | 180.0° | 180.0° |
| C19 | N1 | C18 | H22 | 169.9° | 60.0° |
| C19 | N1 | C18 | H23 | 50.5° | 60.0° |
| N1 | C19 | C20 | H24 | 16.9° | 59.9° |
| N1 | C19 | C20 | H25 | 101.5° | 60.0° |
| N2 | C22 | O5 | C23 | 175.9° | 179.9° |
| N2 | C22 | C23 | O6 | 13.8° | 6.4° |
| N2 | C22 | C23 | C24 | 112.4° | 113.5° |
| C22 | N2 | C21 | H26 | 164.2° | 59.9° |
| C22 | N2 | C21 | H27 | 45.1° | 60.0° |
| N2 | C22 | C23 | H28 | 131.6° | 126.4° |
| S2 | C17 | C18 | H20 | 120.5° | 120.0° |
| S2 | C17 | C18 | H21 | 120.5° | 120.0° |
| S2 | C17 | C18 | N1 | 177.3° | 180.0° |
| C17 | S2 | C16 | O3 | 9.8° | 0.0° |
| C17 | S2 | C16 | C14 | 167.5° | 180.0° |
| S2 | C17 | H20 | H21 | 118.5° | 120.0° |
| S2 | C17 | C18 | H22 | 62.4° | 60.0° |
| S2 | C17 | C18 | H23 | 57.0° | 60.0° |
| C17 | C18 | N1 | H22 | 120.3° | 120.0° |
| C17 | C18 | N1 | H23 | 120.3° | 120.1° |
| C18 | C17 | S2 | C16 | 90.2° | 180.0° |
| C17 | C18 | N1 | H11 | 110.2° | 0.0° |
| C18 | C17 | H20 | H21 | 118.5° | 120.0° |
| C17 | C18 | H22 | H23 | 119.2° | 120.0° |
| N1 | C18 | C17 | H20 | 56.8° | 60.0° |
| N1 | C18 | C17 | H21 | 62.2° | 60.0° |
| N1 | C18 | H22 | H23 | 119.2° | 120.0° |
| S2 | C16 | O3 | C14 | 176.9° | 180.0° |
| S2 | C16 | C14 | S1 | 35.3° | 155.0° |
| S2 | C16 | C14 | C15 | 164.6° | 85.0° |
| S2 | C16 | C14 | H2 | 79.2° | 34.9° |
| C16 | S2 | C17 | H20 | 149.3° | 60.0° |
| C16 | S2 | C17 | H21 | 30.2° | 60.0° |
| O3 | C16 | C14 | S1 | 147.5° | 25.0° |
| O3 | C16 | C14 | C15 | 18.2° | 95.0° |
| O3 | C16 | C14 | H2 | 98.0° | 145.0° |
| N5 | C33 | C32 | N4 | 0.2° | 0.0° |
| N5 | C33 | C32 | N6 | 179.7° | 180.0° |
| N5 | C33 | C32 | C35 | 180.0° | 180.0° |
| N5 | C33 | N6 | C34 | 180.0° | 180.0° |
| C33 | N5 | H45 | H46 | 120.0° | 180.0° |
| O5 | C22 | C23 | O6 | 162.5° | 173.5° |
| O5 | C22 | C23 | C24 | 71.3° | 66.5° |
| O5 | C22 | N2 | H12 | 178.6° | 175.0° |
| O5 | C22 | C23 | H28 | 44.7° | 53.5° |
| C22 | C23 | O6 | C24 | 125.3° | 119.9° |
| C22 | C23 | O6 | H28 | 117.2° | 120.0° |
| C22 | C23 | C24 | H28 | 116.4° | 120.1° |
| C22 | C23 | C24 | C25 | 64.1° | 65.9° |
| C22 | C23 | C24 | C26 | 56.7° | 54.1° |
| C22 | C23 | C24 | C27 | 173.4° | 174.2° |
| C23 | C22 | N2 | H12 | 2.4° | 5.0° |
| C22 | C23 | O6 | H29 | 106.5° | 60.0° |
| N4 | C31 | N3 | H44 | 180.0° | 180.0° |
| C31 | N4 | C32 | C33 | 179.4° | 180.0° |
| C31 | N4 | C32 | C35 | 0.8° | 0.0° |
| N4 | C31 | N3 | C35 | 1.1° | 0.1° |
| N4 | C31 | N3 | C30 | 179.8° | 179.7° |
| C32 | N4 | C31 | N3 | 1.1° | 0.1° |
| N4 | C32 | C33 | C35 | 179.8° | 180.0° |
| N4 | C32 | C33 | N6 | 179.4° | 180.0° |
| N4 | C32 | C35 | N3 | 0.2° | 0.0° |
| N4 | C32 | C35 | N7 | 179.7° | 180.0° |
| C32 | N4 | C31 | H44 | 178.8° | 180.0° |
| C16 | C14 | S1 | C15 | 126.4° | 120.0° |
| C16 | C14 | S1 | H2 | 116.5° | 120.0° |
| C16 | C14 | S1 | C13 | 125.7° | 171.8° |
| C16 | C14 | C15 | H2 | 116.1° | 120.0° |
| C16 | C14 | C15 | H17 | 180.0° | 176.1° |
| C16 | C14 | C15 | H18 | 60.0° | 64.0° |
| C16 | C14 | C15 | H19 | 60.0° | 56.1° |
| C31 | N3 | C35 | C32 | 0.5° | 0.0° |
| C31 | N3 | C30 | C36 | 66.1° | 90.2° |
| C31 | N3 | C35 | C30 | 179.1° | 179.8° |
| C31 | N3 | C35 | N7 | 179.6° | 180.0° |
| C31 | N3 | C30 | O14 | 49.6° | 23.8° |
| C31 | N3 | C30 | H43 | 172.2° | 146.7° |
| O12 | P2 | O13 | O11 | 130.5° | 120.0° |
| O12 | P2 | O13 | O10 | 120.2° | 120.0° |
| O12 | P2 | O11 | O10 | 128.7° | 120.0° |
| O12 | P2 | O13 | C28 | 79.3° | 55.0° |
| O12 | P2 | O10 | P1 | 116.5° | 39.9° |
| O12 | P2 | O11 | H39 | 0.0° | 179.9° |
| O6 | C23 | C24 | H28 | 118.3° | 120.0° |
| O6 | C23 | C24 | C25 | 61.2° | 174.2° |
| O6 | C23 | C24 | C26 | 178.0° | 65.8° |
| O6 | C23 | C24 | C27 | 61.3° | 54.2° |
| C33 | C32 | C35 | N3 | 180.0° | 180.0° |
| C32 | C33 | N6 | C34 | 0.3° | 0.0° |
| C33 | C32 | C35 | N7 | 0.1° | 0.0° |
| C32 | C33 | N5 | H45 | 179.6° | 0.0° |
| C32 | C33 | N5 | H46 | 59.6° | 180.0° |
| N6 | C33 | C32 | C35 | 0.4° | 0.0° |
| C33 | N6 | C34 | N7 | 0.0° | 0.0° |
| N6 | C33 | N5 | H45 | 0.0° | 180.0° |
| N6 | C33 | N5 | H46 | 120.0° | 0.1° |
| C33 | N6 | C34 | H47 | 180.0° | 180.0° |
| C32 | C35 | N3 | N7 | 179.9° | 180.0° |
| C32 | C35 | N3 | C30 | 179.6° | 179.8° |
| C32 | C35 | N7 | C34 | 0.2° | 0.1° |
| O15 | C36 | C37 | C30 | 113.6° | 118.1° |
| O15 | C36 | C37 | H48 | 130.0° | 123.6° |
| O15 | C36 | C30 | H48 | 122.0° | 123.6° |
| O15 | C36 | C30 | N3 | 75.1° | 86.2° |
| O15 | C36 | C37 | C29 | 150.6° | 139.1° |
| O15 | C36 | C37 | O16 | 34.6° | 20.3° |
| O15 | C36 | C30 | O14 | 165.7° | 155.3° |
| O15 | C36 | C30 | H43 | 47.1° | 36.8° |
| O15 | C36 | C37 | H50 | 90.4° | 102.3° |
| S1 | C14 | C15 | H2 | 115.1° | 120.0° |
| C14 | S1 | C13 | C38 | 144.4° | 84.3° |
| C14 | S1 | C13 | C12 | 33.7° | 95.9° |
| S1 | C14 | C15 | H17 | 51.2° | 56.0° |
| S1 | C14 | C15 | H18 | 171.2° | 176.0° |
| S1 | C14 | C15 | H19 | 68.8° | 63.9° |
| C13 | S1 | C14 | C15 | 107.9° | 68.3° |
| S1 | C13 | C38 | C12 | 178.1° | 179.8° |
| S1 | C13 | C38 | C9 | 180.0° | 180.0° |
| S1 | C13 | C12 | C11 | 179.6° | 179.8° |
| C13 | S1 | C14 | H2 | 9.1° | 51.7° |
| S1 | C13 | C12 | H10 | 0.5° | 0.2° |
| S1 | C13 | C38 | H53 | 0.0° | 0.2° |
| C23 | C24 | C25 | C26 | 122.2° | 120.0° |
| C23 | C24 | C25 | C27 | 119.0° | 120.0° |
| C23 | C24 | C26 | C27 | 115.7° | 120.0° |
| C23 | C24 | C27 | O7 | 54.0° | 180.0° |
| C24 | C23 | O6 | H29 | 128.1° | 60.0° |
| C23 | C24 | C25 | H30 | 180.0° | 68.2° |
| C23 | C24 | C25 | H31 | 60.0° | 171.8° |
| C23 | C24 | C25 | H32 | 60.0° | 51.9° |
| C23 | C24 | C26 | H33 | 180.0° | 60.0° |
| C23 | C24 | C26 | H34 | 60.0° | 180.0° |
| C23 | C24 | C26 | H35 | 60.0° | 59.9° |
| C23 | C24 | C27 | H36 | 174.4° | 60.0° |
| C23 | C24 | C27 | H37 | 66.4° | 60.0° |
| C37 | C36 | C30 | H48 | 116.4° | 118.3° |
| C37 | C36 | C30 | N3 | 163.3° | 155.6° |
| C36 | C37 | C29 | O16 | 115.2° | 118.6° |
| C36 | C37 | C29 | H50 | 119.2° | 118.6° |
| C36 | C37 | O16 | H50 | 124.0° | 122.6° |
| C36 | C37 | C29 | C28 | 101.2° | 121.4° |
| C37 | C36 | C30 | O14 | 44.0° | 37.1° |
| C36 | C37 | C29 | O14 | 18.8° | 1.9° |
| C36 | C37 | O16 | P3 | 146.9° | 121.5° |
| C36 | C37 | C29 | H42 | 135.8° | 117.6° |
| C37 | C36 | C30 | H43 | 74.5° | 81.4° |
| C37 | C36 | O15 | H49 | 180.0° | 180.0° |
| C36 | C30 | N3 | C35 | 112.8° | 89.5° |
| C36 | C30 | N3 | O14 | 115.8° | 114.0° |
| C36 | C30 | N3 | H43 | 121.7° | 123.1° |
| C30 | C36 | C37 | C29 | 37.0° | 21.0° |
| C30 | C36 | C37 | O16 | 79.0° | 97.8° |
| C36 | C30 | O14 | H43 | 117.6° | 118.6° |
| C36 | C30 | O14 | C29 | 33.6° | 40.1° |
| C30 | C36 | O15 | H49 | 70.2° | 67.3° |
| C30 | C36 | C37 | H50 | 156.1° | 139.6° |
| C14 | C15 | H17 | H18 | 120.0° | 120.0° |
| C14 | C15 | H17 | H19 | 120.0° | 120.0° |
| C14 | C15 | H18 | H19 | 120.0° | 120.1° |
| C35 | N3 | C30 | O14 | 131.4° | 156.4° |
| N3 | C35 | N7 | C34 | 179.7° | 180.0° |
| C35 | N3 | C30 | H43 | 8.9° | 33.5° |
| C35 | N3 | C31 | H44 | 178.9° | 180.0° |
| C30 | N3 | C35 | N7 | 0.5° | 0.2° |
| N3 | C30 | O14 | H43 | 122.2° | 122.9° |
| N3 | C30 | O14 | C29 | 153.8° | 158.5° |
| C30 | N3 | C31 | H44 | 0.2° | 0.2° |
| N3 | C30 | C36 | H48 | 47.0° | 37.3° |
| N6 | C34 | N7 | C35 | 0.3° | 0.1° |
| N6 | C34 | N7 | H47 | 180.0° | 180.0° |
| C35 | N7 | C34 | H47 | 179.8° | 180.0° |
| C25 | C24 | C26 | C27 | 121.4° | 120.0° |
| C25 | C24 | C27 | O7 | 176.3° | 60.0° |
| C25 | C24 | C23 | H28 | 179.5° | 54.2° |
| C24 | C25 | H30 | H31 | 120.0° | 120.0° |
| C24 | C25 | H30 | H32 | 120.0° | 120.0° |
| C24 | C25 | H31 | H32 | 120.0° | 120.0° |
| C25 | C24 | C26 | H33 | 57.2° | 180.0° |
| C25 | C24 | C26 | H34 | 177.2° | 60.0° |
| C25 | C24 | C26 | H35 | 62.8° | 60.0° |
| C25 | C24 | C27 | H36 | 63.3° | 179.9° |
| C25 | C24 | C27 | H37 | 55.8° | 60.0° |
| O13 | P2 | O11 | O10 | 107.6° | 120.0° |
| P2 | O13 | C28 | C29 | 155.7° | 180.0° |
| O13 | P2 | O10 | P1 | 127.3° | 160.0° |
| O13 | P2 | O11 | H39 | 123.7° | 60.0° |
| P2 | O13 | C28 | H40 | 35.4° | 60.0° |
| P2 | O13 | C28 | H41 | 84.1° | 60.0° |
| O11 | P2 | O13 | C28 | 150.2° | 65.0° |
| O11 | P2 | O10 | P1 | 15.8° | 80.1° |
| O10 | P2 | O13 | C28 | 40.9° | 175.0° |
| P2 | O10 | P1 | O7 | 69.8° | 165.0° |
| P2 | O10 | P1 | O9 | 45.3° | 44.9° |
| P2 | O10 | P1 | O8 | 174.2° | 75.1° |
| O10 | P2 | O11 | H39 | 128.7° | 59.9° |
| O13 | C28 | C29 | C37 | 47.2° | 175.3° |
| O13 | C28 | C29 | H40 | 120.3° | 120.0° |
| O13 | C28 | C29 | H41 | 120.2° | 120.0° |
| O13 | C28 | C29 | O14 | 166.7° | 66.7° |
| O13 | C28 | H40 | H41 | 119.3° | 120.0° |
| O13 | C28 | C29 | H42 | 75.6° | 54.2° |
| C29 | C37 | O16 | H50 | 124.6° | 122.7° |
| C37 | C29 | C28 | O14 | 119.5° | 118.0° |
| C37 | C29 | C28 | H42 | 122.8° | 121.1° |
| C37 | C29 | O14 | C30 | 8.9° | 26.5° |
| C37 | C29 | O14 | H42 | 116.2° | 119.6° |
| C29 | C37 | O16 | P3 | 101.8° | 123.9° |
| C37 | C29 | C28 | H40 | 167.5° | 64.7° |
| C37 | C29 | C28 | H41 | 73.0° | 55.3° |
| C29 | C37 | C36 | H48 | 79.4° | 97.4° |
| O16 | C37 | C29 | C28 | 143.6° | 120.0° |
| C37 | O16 | P3 | O18 | 41.5° | 55.0° |
| O16 | C37 | C29 | O14 | 96.4° | 120.6° |
| C37 | O16 | P3 | O19 | 165.9° | 65.0° |
| C37 | O16 | P3 | O17 | 87.2° | 175.0° |
| O16 | C37 | C29 | H42 | 20.6° | 1.1° |
| O16 | C37 | C36 | H48 | 164.6° | 143.9° |
| C28 | C29 | O14 | C30 | 135.6° | 146.0° |
| C28 | C29 | O14 | H42 | 117.2° | 120.9° |
| C29 | C28 | H40 | H41 | 119.2° | 119.9° |
| C28 | C29 | C37 | H50 | 18.0° | 2.8° |
| C30 | O14 | C29 | H42 | 107.3° | 93.1° |
| O14 | C30 | C36 | H48 | 72.3° | 81.2° |
| C26 | C24 | C27 | O7 | 64.7° | 60.0° |
| C26 | C24 | C23 | H28 | 59.7° | 174.2° |
| C26 | C24 | C25 | H30 | 57.8° | 51.8° |
| C26 | C24 | C25 | H31 | 62.2° | 68.2° |
| C26 | C24 | C25 | H32 | 177.8° | 171.9° |
| C24 | C26 | H33 | H34 | 120.0° | 120.0° |
| C24 | C26 | H33 | H35 | 120.0° | 120.0° |
| C24 | C26 | H34 | H35 | 120.0° | 120.0° |
| C26 | C24 | C27 | H36 | 55.7° | 60.1° |
| C26 | C24 | C27 | H37 | 174.8° | 180.0° |
| C24 | C27 | O7 | H36 | 120.4° | 120.0° |
| C24 | C27 | O7 | H37 | 120.4° | 120.0° |
| C24 | C27 | O7 | P1 | 149.9° | 180.0° |
| C27 | C24 | C23 | H28 | 57.1° | 65.8° |
| C27 | C24 | C25 | H30 | 61.0° | 171.8° |
| C27 | C24 | C25 | H31 | 179.0° | 51.8° |
| C27 | C24 | C25 | H32 | 59.0° | 68.1° |
| C27 | C24 | C26 | H33 | 64.3° | 60.0° |
| C27 | C24 | C26 | H34 | 55.7° | 60.0° |
| C27 | C24 | C26 | H35 | 175.7° | 179.9° |
| C24 | C27 | H36 | H37 | 118.7° | 120.0° |
| O18 | P3 | O16 | O19 | 124.4° | 120.1° |
| O18 | P3 | O16 | O17 | 128.7° | 119.9° |
| O18 | P3 | O19 | O17 | 130.3° | 119.9° |
| O18 | P3 | O17 | H51 | 0.0° | 60.0° |
| O18 | P3 | O19 | H52 | 0.0° | 180.0° |
| C13 | C38 | C9 | H53 | 180.0° | 179.8° |
| C38 | C13 | C12 | C11 | 2.3° | 0.0° |
| C13 | C38 | C9 | O2 | 178.8° | 180.0° |
| C13 | C38 | C9 | C10 | 1.0° | 0.5° |
| C38 | C13 | C12 | H10 | 177.7° | 180.0° |
| C12 | C13 | C38 | C9 | 1.9° | 0.3° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 1.9° | 0.0° |
| C13 | C12 | C11 | H4 | 178.1° | 179.8° |
| C12 | C13 | C38 | H53 | 178.1° | 180.0° |
| O14 | C29 | C28 | H40 | 73.1° | 53.3° |
| O14 | C29 | C28 | H41 | 46.4° | 173.3° |
| C29 | O14 | C30 | H43 | 84.0° | 78.6° |
| O14 | C29 | C37 | H50 | 138.0° | 116.7° |
| C38 | C9 | O2 | C10 | 177.8° | 179.5° |
| C38 | C9 | C10 | C11 | 0.6° | 0.5° |
| C38 | C9 | O2 | C8 | 120.2° | 179.5° |
| C38 | C9 | C10 | H9 | 179.4° | 179.5° |
| O10 | P1 | O7 | C27 | 78.0° | 175.0° |
| O10 | P1 | O7 | O9 | 118.2° | 120.0° |
| O10 | P1 | O7 | O8 | 107.3° | 119.9° |
| O10 | P1 | O9 | O8 | 115.4° | 120.0° |
| O10 | P1 | O8 | H38 | 121.2° | 60.0° |
| O16 | P3 | O19 | O17 | 109.3° | 120.0° |
| P3 | O16 | C37 | H50 | 22.8° | 1.2° |
| O16 | P3 | O17 | H51 | 123.3° | 180.0° |
| O16 | P3 | O19 | H52 | 120.4° | 60.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C4 | C5 | C6 | C39 | 1.1° | 0.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.2° |
| C5 | C4 | C3 | H13 | 179.2° | 179.8° |
| C6 | C5 | C4 | C3 | 0.4° | 0.1° |
| C5 | C6 | C7 | C39 | 178.7° | 180.0° |
| C5 | C6 | C7 | C8 | 97.7° | 90.1° |
| C5 | C6 | C39 | C2 | 0.6° | 0.3° |
| C6 | C5 | C4 | H1 | 179.6° | 179.7° |
| C5 | C6 | C7 | H5 | 141.1° | 150.0° |
| C5 | C6 | C7 | H6 | 23.4° | 29.9° |
| C5 | C6 | C39 | H54 | 179.4° | 180.0° |
| C4 | C3 | C2 | H13 | 180.0° | 179.9° |
| C4 | C3 | C2 | C39 | 1.2° | 0.5° |
| C4 | C3 | C2 | O1 | 179.6° | 180.0° |
| C3 | C4 | C5 | H3 | 179.6° | 180.0° |
| C12 | C11 | C10 | C9 | 1.0° | 0.2° |
| C12 | C11 | C10 | H4 | 180.0° | 179.8° |
| C12 | C11 | C10 | H9 | 179.0° | 179.8° |
| C27 | O7 | P1 | O9 | 163.8° | 55.0° |
| C27 | O7 | P1 | O8 | 29.3° | 65.1° |
| O7 | C27 | H36 | H37 | 118.7° | 120.0° |
| C6 | C7 | C8 | H5 | 121.1° | 120.0° |
| C6 | C7 | C8 | H6 | 121.1° | 120.0° |
| C7 | C6 | C39 | C2 | 179.3° | 179.7° |
| C6 | C7 | C8 | O2 | 130.2° | 180.0° |
| C7 | C6 | C5 | H3 | 0.2° | 0.1° |
| C6 | C7 | H5 | H6 | 116.4° | 120.0° |
| C6 | C7 | C8 | H7 | 10.2° | 60.0° |
| C6 | C7 | C8 | H8 | 109.7° | 60.0° |
| C7 | C6 | C39 | H54 | 0.6° | 0.0° |
| C8 | C7 | C6 | C39 | 83.6° | 90.0° |
| C7 | C8 | O2 | C9 | 87.5° | 180.0° |
| C7 | C8 | O2 | H7 | 120.1° | 120.0° |
| C7 | C8 | O2 | H8 | 120.1° | 120.0° |
| C8 | C7 | H5 | H6 | 116.4° | 120.0° |
| C7 | C8 | H7 | H8 | 119.8° | 120.0° |
| C6 | C39 | C2 | C3 | 0.5° | 0.5° |
| C6 | C39 | C2 | H54 | 180.0° | 179.7° |
| C6 | C39 | C2 | O1 | 178.8° | 180.0° |
| C39 | C6 | C5 | H3 | 178.9° | 180.0° |
| C39 | C6 | C7 | H5 | 37.6° | 30.0° |
| C39 | C6 | C7 | H6 | 155.3° | 150.0° |
| C3 | C2 | C39 | O1 | 178.2° | 179.5° |
| C3 | C2 | O1 | C1 | 138.0° | 0.0° |
| C2 | C3 | C4 | H1 | 179.2° | 180.0° |
| C3 | C2 | C39 | H54 | 179.5° | 179.8° |
| O19 | P3 | O17 | H51 | 128.5° | 59.9° |
| O17 | P3 | O19 | H52 | 130.2° | 60.0° |
| O7 | P1 | O9 | O8 | 128.8° | 120.0° |
| P1 | O7 | C27 | H36 | 89.6° | 59.9° |
| P1 | O7 | C27 | H37 | 29.5° | 60.0° |
| O7 | P1 | O8 | H38 | 126.2° | 60.0° |
| C39 | C2 | O1 | C1 | 43.7° | 179.5° |
| C39 | C2 | C3 | H13 | 178.8° | 179.4° |
| O1 | C2 | C3 | H13 | 0.4° | 0.1° |
| C2 | O1 | C1 | H14 | 180.0° | 180.0° |
| C2 | O1 | C1 | H15 | 60.0° | 60.0° |
| C2 | O1 | C1 | H16 | 60.0° | 60.0° |
| O1 | C2 | C39 | H54 | 1.2° | 0.3° |
| O1 | C1 | H14 | H15 | 120.0° | 120.0° |
| O1 | C1 | H14 | H16 | 120.0° | 120.0° |
| O1 | C1 | H15 | H16 | 120.0° | 120.0° |
| O2 | C9 | C10 | C11 | 178.4° | 180.0° |
| C9 | O2 | C8 | H7 | 152.4° | 60.0° |
| C9 | O2 | C8 | H8 | 32.6° | 60.1° |
| O2 | C9 | C10 | H9 | 1.6° | 0.0° |
| O2 | C9 | C38 | H53 | 1.2° | 0.2° |
| C9 | C10 | C11 | H9 | 180.0° | 180.0° |
| C10 | C9 | O2 | C8 | 62.0° | 0.1° |
| C9 | C10 | C11 | H4 | 179.0° | 180.0° |
| C10 | C9 | C38 | H53 | 179.0° | 179.8° |
| O9 | P1 | O8 | H38 | 0.0° | 180.0° |
| C10 | C11 | C12 | H10 | 178.1° | 180.0° |
| O2 | C8 | C7 | H5 | 108.6° | 60.0° |
| O2 | C8 | C7 | H6 | 9.1° | 60.1° |
| O2 | C8 | H7 | H8 | 119.8° | 120.0° |
| H1 | C4 | C5 | H3 | 0.4° | 0.2° |
| H1 | C4 | C3 | H13 | 0.8° | 0.1° |
| H2 | C14 | C15 | H17 | 63.9° | 64.0° |
| H2 | C14 | C15 | H18 | 56.2° | 56.0° |
| H2 | C14 | C15 | H19 | 176.1° | 176.1° |
| H4 | C11 | C10 | H9 | 1.0° | 0.0° |
| H4 | C11 | C12 | H10 | 1.9° | 0.2° |
| H5 | C7 | C8 | H7 | 131.3° | 180.0° |
| H5 | C7 | C8 | H8 | 11.4° | 60.0° |
| H6 | C7 | C8 | H7 | 110.9° | 60.0° |
| H6 | C7 | C8 | H8 | 129.2° | 180.0° |
| H11 | N1 | C18 | H22 | 10.1° | 120.0° |
| H11 | N1 | C18 | H23 | 129.5° | 120.1° |
| H12 | N2 | C21 | H26 | 15.8° | 120.1° |
| H12 | N2 | C21 | H27 | 134.9° | 120.0° |
| H14 | C1 | H15 | H16 | 120.0° | 120.0° |
| H17 | C15 | H18 | H19 | 120.0° | 120.0° |
| H20 | C17 | C18 | H22 | 177.1° | 60.0° |
| H20 | C17 | C18 | H23 | 63.5° | 179.9° |
| H21 | C17 | C18 | H22 | 58.1° | 180.0° |
| H21 | C17 | C18 | H23 | 177.5° | 60.0° |
| H24 | C20 | C21 | H26 | 156.6° | 60.1° |
| H24 | C20 | C21 | H27 | 37.5° | 180.0° |
| H25 | C20 | C21 | H26 | 38.2° | 180.0° |
| H25 | C20 | C21 | H27 | 80.9° | 60.0° |
| H28 | C23 | O6 | H29 | 10.7° | 180.0° |
| H30 | C25 | H31 | H32 | 120.0° | 120.0° |
| H33 | C26 | H34 | H35 | 120.0° | 120.0° |
| H40 | C28 | C29 | H42 | 44.6° | 174.2° |
| H41 | C28 | C29 | H42 | 164.1° | 65.8° |
| H42 | C29 | C37 | H50 | 105.0° | 123.8° |
| H43 | C30 | C36 | H48 | 169.1° | 160.3° |
| H48 | C36 | O15 | H49 | 50.8° | 56.4° |
| H48 | C36 | C37 | H50 | 39.7° | 21.2° |
