A1JJ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C9 | sing | 1.36Å | 1.37Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.79Å | |
| S1 | C13 | sing | 1.81Å | 1.83Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | O3 | doub | 1.21Å | 1.24Å | |
| C15 | S2 | sing | 1.71Å | 1.77Å | |
| S2 | C16 | sing | 1.81Å | 1.83Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C18 | sing | 1.35Å | 1.34Å | |
| C18 | O4 | doub | 1.21Å | 1.25Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C21 | sing | 1.35Å | 1.33Å | |
| C21 | O5 | doub | 1.21Å | 1.23Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C22 | O6 | sing | 1.43Å | 1.44Å | |
| C22 | C23 | sing | 1.53Å | 1.56Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | C25 | sing | 1.53Å | 1.53Å | |
| C23 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | O7 | sing | 1.43Å | 1.42Å | |
| O7 | P1 | sing | 1.61Å | 1.60Å | |
| P1 | O8 | doub | 1.48Å | 1.49Å | |
| P1 | O9 | sing | 1.61Å | 1.48Å | |
| P1 | O10 | sing | 1.61Å | 1.58Å | |
| O10 | P2 | sing | 1.61Å | 1.61Å | |
| P2 | O11 | doub | 1.48Å | 1.49Å | |
| P2 | O12 | sing | 1.61Å | 1.50Å | |
| P2 | O13 | sing | 1.61Å | 1.61Å | |
| O13 | C27 | sing | 1.43Å | 1.47Å | |
| C27 | C28 | sing | 1.53Å | 1.51Å | |
| C28 | O14 | sing | 1.44Å | 1.44Å | |
| O14 | C29 | sing | 1.44Å | 1.43Å | |
| C29 | N3 | sing | 1.46Å | 1.46Å | |
| N3 | C30 | sing | 1.36Å | 1.37Å | Aromatic |
| C30 | N4 | doub | 1.30Å | 1.31Å | Aromatic |
| N4 | C31 | sing | 1.35Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.41Å | 1.41Å | Aromatic |
| C32 | N5 | sing | 1.38Å | 1.33Å | |
| C32 | N6 | doub | 1.33Å | 1.36Å | Aromatic |
| N6 | C33 | sing | 1.32Å | 1.34Å | Aromatic |
| C33 | N7 | doub | 1.32Å | 1.33Å | Aromatic |
| N7 | C34 | sing | 1.33Å | 1.34Å | Aromatic |
| C29 | C35 | sing | 1.55Å | 1.53Å | |
| C35 | O15 | sing | 1.43Å | 1.41Å | |
| C35 | C36 | sing | 1.54Å | 1.53Å | |
| C36 | O16 | sing | 1.43Å | 1.44Å | |
| O16 | P3 | sing | 1.61Å | 1.63Å | |
| P3 | O17 | doub | 1.48Å | 1.52Å | |
| P3 | O18 | sing | 1.61Å | 1.51Å | |
| P3 | O19 | sing | 1.61Å | 1.51Å | |
| C12 | C37 | sing | 1.39Å | 1.39Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C39 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C39 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C38 | sing | 1.39Å | 1.38Å | Aromatic |
| C28 | C36 | sing | 1.54Å | 1.54Å | |
| N3 | C34 | sing | 1.37Å | 1.37Å | Aromatic |
| C31 | C34 | doub | 1.41Å | 1.38Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| N2 | H26 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| O6 | H28 | sing | 0.97Å | 0.95Å | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| O9 | H51 | sing | 0.97Å | 0.95Å | |
| O12 | H52 | sing | 0.97Å | 0.95Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C30 | H41 | sing | 1.08Å | 1.08Å | |
| N5 | H42 | sing | 0.97Å | 1.00Å | |
| N5 | H43 | sing | 0.97Å | 1.00Å | |
| C33 | H44 | sing | 1.08Å | 1.08Å | |
| C35 | H45 | sing | 1.09Å | 1.10Å | |
| O15 | H46 | sing | 0.97Å | 0.95Å | |
| C36 | H47 | sing | 1.09Å | 1.10Å | |
| O18 | H53 | sing | 0.97Å | 0.95Å | |
| O19 | H54 | sing | 0.97Å | 0.95Å | |
| C37 | H48 | sing | 1.08Å | 1.08Å | |
| C38 | H49 | sing | 1.08Å | 1.08Å | |
| C39 | H50 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 118.7° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C2 | C3 | 118.8° | 120.0° |
| O1 | C2 | C39 | 121.2° | 120.1° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C3 | C2 | C39 | 119.9° | 119.9° |
| C2 | C3 | H4 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.1° |
| C3 | C4 | H5 | 119.8° | 120.0° |
| C4 | C3 | H4 | 120.2° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.1° |
| C5 | C4 | H5 | 119.8° | 120.0° |
| C4 | C5 | H6 | 119.7° | 120.0° |
| C5 | C6 | C7 | 120.7° | 119.9° |
| C5 | C6 | C39 | 118.6° | 120.1° |
| C6 | C5 | H6 | 119.6° | 120.0° |
| C6 | C7 | C8 | 115.3° | 109.5° |
| C7 | C6 | C39 | 120.7° | 120.0° |
| C6 | C7 | H7 | 108.0° | 109.5° |
| C6 | C7 | H8 | 108.0° | 109.5° |
| C7 | C8 | O2 | 108.1° | 109.5° |
| C8 | C7 | H7 | 108.0° | 109.4° |
| C8 | C7 | H8 | 108.0° | 109.4° |
| C7 | C8 | H10 | 109.8° | 109.5° |
| C7 | C8 | H9 | 109.8° | 109.5° |
| C8 | O2 | C9 | 119.5° | 117.0° |
| O2 | C8 | H10 | 109.8° | 109.5° |
| O2 | C8 | H9 | 109.8° | 109.4° |
| O2 | C9 | C10 | 123.9° | 120.0° |
| O2 | C9 | C38 | 116.7° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.0° |
| C10 | C9 | C38 | 119.4° | 120.1° |
| C9 | C10 | H11 | 119.9° | 120.0° |
| C10 | C11 | C12 | 120.9° | 120.0° |
| C10 | C11 | H12 | 119.5° | 120.0° |
| C11 | C10 | H11 | 119.9° | 120.0° |
| C11 | C12 | S1 | 123.1° | 120.0° |
| C11 | C12 | C37 | 117.9° | 119.9° |
| C12 | C11 | H12 | 119.6° | 120.0° |
| C12 | S1 | C13 | 109.3° | 103.0° |
| S1 | C12 | C37 | 119.0° | 120.1° |
| S1 | C13 | C14 | 112.7° | 109.5° |
| S1 | C13 | C15 | 113.3° | 109.4° |
| S1 | C13 | H13 | 104.6° | 109.4° |
| C14 | C13 | C15 | 110.3° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| C14 | C13 | H13 | 107.9° | 109.5° |
| C13 | C15 | O3 | 124.3° | 120.0° |
| C13 | C15 | S2 | 113.6° | 120.0° |
| C15 | C13 | H13 | 107.7° | 109.5° |
| O3 | C15 | S2 | 121.9° | 120.0° |
| C15 | S2 | C16 | 98.3° | 100.0° |
| S2 | C16 | C17 | 117.8° | 109.5° |
| S2 | C16 | H17 | 107.4° | 109.5° |
| S2 | C16 | H18 | 107.4° | 109.5° |
| C16 | C17 | N1 | 111.9° | 109.5° |
| C17 | C16 | H17 | 107.3° | 109.5° |
| C17 | C16 | H18 | 107.4° | 109.5° |
| C16 | C17 | H19 | 108.9° | 109.4° |
| C16 | C17 | H20 | 108.9° | 109.5° |
| C17 | N1 | C18 | 121.2° | 120.0° |
| C17 | N1 | H21 | 119.4° | 119.9° |
| N1 | C17 | H19 | 108.8° | 109.5° |
| N1 | C17 | H20 | 108.8° | 109.5° |
| N1 | C18 | O4 | 122.1° | 120.0° |
| N1 | C18 | C19 | 115.9° | 120.0° |
| C18 | N1 | H21 | 119.4° | 120.1° |
| O4 | C18 | C19 | 122.0° | 120.0° |
| C18 | C19 | C20 | 112.0° | 109.4° |
| C18 | C19 | H22 | 108.9° | 109.5° |
| C18 | C19 | H23 | 108.8° | 109.4° |
| C19 | C20 | N2 | 112.9° | 109.5° |
| C20 | C19 | H22 | 108.8° | 109.5° |
| C20 | C19 | H23 | 108.8° | 109.5° |
| C19 | C20 | H24 | 108.6° | 109.5° |
| C19 | C20 | H25 | 108.6° | 109.5° |
| C20 | N2 | C21 | 122.8° | 120.0° |
| C20 | N2 | H26 | 118.6° | 120.0° |
| N2 | C20 | H24 | 108.6° | 109.5° |
| N2 | C20 | H25 | 108.6° | 109.4° |
| N2 | C21 | O5 | 123.3° | 120.0° |
| N2 | C21 | C22 | 115.9° | 120.0° |
| C21 | N2 | H26 | 118.6° | 120.0° |
| O5 | C21 | C22 | 120.7° | 120.0° |
| C21 | C22 | O6 | 111.0° | 109.5° |
| C21 | C22 | C23 | 111.4° | 109.4° |
| C21 | C22 | H27 | 108.1° | 109.5° |
| O6 | C22 | C23 | 109.4° | 109.5° |
| O6 | C22 | H27 | 109.2° | 109.5° |
| C22 | O6 | H28 | 109.5° | 114.0° |
| C22 | C23 | C24 | 109.2° | 109.5° |
| C22 | C23 | C25 | 113.6° | 109.4° |
| C22 | C23 | C26 | 112.0° | 109.5° |
| C23 | C22 | H27 | 107.6° | 109.5° |
| C24 | C23 | C25 | 110.4° | 109.5° |
| C24 | C23 | C26 | 111.8° | 109.5° |
| C23 | C24 | H29 | 109.5° | 109.5° |
| C23 | C24 | H30 | 109.4° | 109.4° |
| C23 | C24 | H31 | 109.4° | 109.4° |
| C25 | C23 | C26 | 99.7° | 109.5° |
| C23 | C25 | H32 | 109.5° | 109.5° |
| C23 | C25 | H33 | 109.5° | 109.5° |
| C23 | C25 | H34 | 109.5° | 109.5° |
| C23 | C26 | O7 | 111.2° | 109.5° |
| C23 | C26 | H35 | 109.0° | 109.5° |
| C23 | C26 | H36 | 109.1° | 109.5° |
| C26 | O7 | P1 | 121.4° | 123.0° |
| O7 | C26 | H35 | 109.0° | 109.5° |
| O7 | C26 | H36 | 109.0° | 109.4° |
| O7 | P1 | O8 | 118.9° | 109.4° |
| O7 | P1 | O9 | 98.5° | 109.5° |
| O7 | P1 | O10 | 95.3° | 109.5° |
| O8 | P1 | O9 | 130.5° | 109.5° |
| O8 | P1 | O10 | 100.5° | 109.5° |
| O9 | P1 | O10 | 107.3° | 109.5° |
| P1 | O9 | H51 | 109.5° | 113.9° |
| P1 | O10 | P2 | 129.1° | 134.0° |
| O10 | P2 | O11 | 105.1° | 109.5° |
| O10 | P2 | O12 | 123.0° | 109.5° |
| O10 | P2 | O13 | 95.4° | 109.4° |
| O11 | P2 | O12 | 114.6° | 109.5° |
| O11 | P2 | O13 | 107.4° | 109.5° |
| O12 | P2 | O13 | 108.9° | 109.4° |
| P2 | O12 | H52 | 109.5° | 114.0° |
| P2 | O13 | C27 | 119.5° | 123.0° |
| O13 | C27 | C28 | 108.8° | 109.4° |
| O13 | C27 | H37 | 109.6° | 109.5° |
| O13 | C27 | H38 | 109.6° | 109.4° |
| C27 | C28 | O14 | 110.5° | 110.4° |
| C27 | C28 | C36 | 121.9° | 110.4° |
| C28 | C27 | H37 | 109.6° | 109.5° |
| C28 | C27 | H38 | 109.6° | 109.5° |
| C27 | C28 | H39 | 107.1° | 110.3° |
| C28 | O14 | C29 | 104.1° | 105.3° |
| O14 | C28 | C36 | 101.7° | 104.8° |
| O14 | C28 | H39 | 108.0° | 110.4° |
| O14 | C29 | N3 | 107.1° | 110.4° |
| O14 | C29 | C35 | 109.0° | 104.7° |
| O14 | C29 | H40 | 107.9° | 110.4° |
| C29 | N3 | C30 | 131.1° | 126.3° |
| N3 | C29 | C35 | 118.1° | 110.4° |
| C29 | N3 | C34 | 122.1° | 126.2° |
| N3 | C29 | H40 | 107.6° | 110.4° |
| N3 | C30 | N4 | 113.5° | 110.0° |
| C30 | N3 | C34 | 106.2° | 107.4° |
| N3 | C30 | H41 | 123.3° | 125.0° |
| C30 | N4 | C31 | 103.9° | 109.4° |
| N4 | C30 | H41 | 123.3° | 125.0° |
| N4 | C31 | C32 | 132.4° | 134.7° |
| N4 | C31 | C34 | 110.8° | 107.1° |
| C31 | C32 | N5 | 123.8° | 120.8° |
| C31 | C32 | N6 | 117.4° | 118.4° |
| C32 | C31 | C34 | 116.7° | 118.2° |
| N5 | C32 | N6 | 118.7° | 120.8° |
| C32 | N5 | H42 | 109.5° | 120.0° |
| C32 | N5 | H43 | 109.4° | 120.0° |
| C32 | N6 | C33 | 119.1° | 121.2° |
| N6 | C33 | N7 | 128.7° | 122.5° |
| N6 | C33 | H44 | 115.6° | 118.7° |
| C33 | N7 | C34 | 111.1° | 120.7° |
| N7 | C33 | H44 | 115.6° | 118.8° |
| N7 | C34 | N3 | 127.4° | 134.9° |
| N7 | C34 | C31 | 127.0° | 119.1° |
| C29 | C35 | O15 | 107.1° | 110.5° |
| C29 | C35 | C36 | 100.7° | 104.1° |
| C35 | C29 | H40 | 106.8° | 110.5° |
| C29 | C35 | H45 | 111.6° | 110.5° |
| O15 | C35 | C36 | 111.5° | 110.5° |
| O15 | C35 | H45 | 113.5° | 110.4° |
| C35 | O15 | H46 | 109.5° | 114.1° |
| C35 | C36 | O16 | 108.4° | 110.5° |
| C35 | C36 | C28 | 98.5° | 104.1° |
| C36 | C35 | H45 | 111.6° | 110.7° |
| C35 | C36 | H47 | 111.0° | 110.5° |
| C36 | O16 | P3 | 125.1° | 123.0° |
| O16 | C36 | C28 | 115.0° | 110.5° |
| O16 | C36 | H47 | 112.4° | 110.5° |
| O16 | P3 | O17 | 110.9° | 109.5° |
| O16 | P3 | O18 | 104.3° | 109.4° |
| O16 | P3 | O19 | 107.9° | 109.5° |
| O17 | P3 | O18 | 114.0° | 109.5° |
| O17 | P3 | O19 | 107.6° | 109.5° |
| O18 | P3 | O19 | 112.0° | 109.4° |
| P3 | O18 | H53 | 109.5° | 114.0° |
| P3 | O19 | H54 | 109.5° | 114.0° |
| C12 | C37 | C38 | 121.3° | 120.0° |
| C12 | C37 | H48 | 119.4° | 120.0° |
| C37 | C38 | C9 | 120.3° | 120.0° |
| C38 | C37 | H48 | 119.3° | 120.1° |
| C37 | C38 | H49 | 119.9° | 120.0° |
| C6 | C39 | C2 | 120.8° | 119.9° |
| C6 | C39 | H50 | 119.7° | 120.0° |
| C2 | C39 | H50 | 119.6° | 120.1° |
| C9 | C38 | H49 | 119.8° | 120.0° |
| C36 | C28 | H39 | 106.8° | 110.5° |
| C28 | C36 | H47 | 110.8° | 110.5° |
| N3 | C34 | C31 | 105.6° | 106.0° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| H14 | C14 | H16 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H10 | C8 | H9 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.4° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| H24 | C20 | H25 | 109.4° | 109.5° |
| H29 | C24 | H30 | 109.5° | 109.5° |
| H29 | C24 | H31 | 109.5° | 109.4° |
| H30 | C24 | H31 | 109.5° | 109.5° |
| H32 | C25 | H33 | 109.4° | 109.5° |
| H32 | C25 | H34 | 109.5° | 109.4° |
| H33 | C25 | H34 | 109.5° | 109.5° |
| H35 | C26 | H36 | 109.5° | 109.5° |
| H37 | C27 | H38 | 109.5° | 109.5° |
| H42 | N5 | H43 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 124.6° | 0.0° |
| C1 | O1 | C2 | C39 | 57.1° | 179.4° |
| O1 | C1 | H1 | H2 | 120.0° | 120.1° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C2 | C3 | C39 | 178.3° | 179.4° |
| O1 | C2 | C3 | C4 | 179.4° | 180.0° |
| O1 | C2 | C39 | C6 | 179.3° | 179.8° |
| O1 | C2 | C3 | H4 | 0.6° | 0.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 180.0° |
| C2 | O1 | C1 | H3 | 60.0° | 59.9° |
| O1 | C2 | C39 | H50 | 0.7° | 0.3° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | C2 | C39 | C6 | 1.0° | 0.8° |
| C2 | C3 | C4 | H5 | 179.5° | 179.8° |
| C3 | C2 | C39 | H50 | 179.0° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C2 | C39 | 1.0° | 0.5° |
| C3 | C4 | C5 | H6 | 179.9° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C39 | 0.0° | 0.0° |
| C5 | C4 | C3 | H4 | 179.5° | 180.0° |
| C5 | C6 | C7 | C39 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 65.1° | 90.0° |
| C5 | C6 | C39 | C2 | 0.5° | 0.5° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 174.0° | 150.0° |
| C5 | C6 | C7 | H8 | 55.7° | 29.9° |
| C5 | C6 | C39 | H50 | 179.5° | 180.0° |
| C6 | C7 | C8 | H7 | 120.8° | 120.0° |
| C6 | C7 | C8 | H8 | 120.8° | 120.0° |
| C6 | C7 | C8 | O2 | 30.0° | 180.0° |
| C7 | C6 | C39 | C2 | 179.5° | 179.5° |
| C7 | C6 | C5 | H6 | 0.0° | 0.0° |
| C6 | C7 | H7 | H8 | 117.3° | 120.1° |
| C6 | C7 | C8 | H10 | 149.8° | 60.0° |
| C6 | C7 | C8 | H9 | 89.8° | 60.0° |
| C7 | C6 | C39 | H50 | 0.5° | 0.0° |
| C7 | C8 | O2 | H10 | 119.8° | 120.0° |
| C7 | C8 | O2 | H9 | 119.8° | 120.0° |
| C7 | C8 | O2 | C9 | 140.3° | 180.0° |
| C8 | C7 | C6 | C39 | 114.9° | 90.0° |
| C8 | C7 | H7 | H8 | 117.4° | 119.9° |
| C7 | C8 | H10 | H9 | 120.6° | 120.1° |
| C8 | O2 | C9 | C10 | 49.1° | 180.0° |
| C8 | O2 | C9 | C38 | 132.8° | 0.5° |
| O2 | C8 | C7 | H7 | 90.8° | 60.0° |
| O2 | C8 | C7 | H8 | 150.8° | 60.0° |
| O2 | C8 | H10 | H9 | 120.7° | 119.9° |
| O2 | C9 | C10 | C38 | 178.1° | 179.5° |
| O2 | C9 | C10 | C11 | 178.7° | 179.9° |
| O2 | C9 | C38 | C37 | 179.1° | 179.7° |
| C9 | O2 | C8 | H10 | 20.6° | 60.0° |
| C9 | O2 | C8 | H9 | 99.9° | 60.0° |
| O2 | C9 | C10 | H11 | 1.3° | 0.1° |
| O2 | C9 | C38 | H49 | 0.9° | 0.5° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C38 | C37 | 0.8° | 0.8° |
| C9 | C10 | C11 | H12 | 179.9° | 179.7° |
| C10 | C9 | C38 | H49 | 179.1° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 179.8° |
| C10 | C11 | C12 | S1 | 179.9° | 179.8° |
| C10 | C11 | C12 | C37 | 0.1° | 0.3° |
| C11 | C10 | C9 | C38 | 0.6° | 0.6° |
| C11 | C12 | S1 | C37 | 179.8° | 179.9° |
| C11 | C12 | S1 | C13 | 134.8° | 173.1° |
| C11 | C12 | C37 | C38 | 0.1° | 0.0° |
| C12 | C11 | C10 | H11 | 179.9° | 180.0° |
| C11 | C12 | C37 | H48 | 179.9° | 180.0° |
| C12 | S1 | C13 | C14 | 101.7° | 171.8° |
| C12 | S1 | C13 | C15 | 132.2° | 68.2° |
| S1 | C12 | C37 | C38 | 179.7° | 180.0° |
| S1 | C12 | C11 | H12 | 0.1° | 0.0° |
| C12 | S1 | C13 | H13 | 15.2° | 51.8° |
| S1 | C12 | C37 | H48 | 0.3° | 0.1° |
| S1 | C13 | C14 | C15 | 127.7° | 120.0° |
| S1 | C13 | C14 | H13 | 114.9° | 120.0° |
| S1 | C13 | C15 | H13 | 115.1° | 119.9° |
| S1 | C13 | C15 | O3 | 144.2° | 25.0° |
| S1 | C13 | C15 | S2 | 40.7° | 155.0° |
| C13 | S1 | C12 | C37 | 44.9° | 7.0° |
| S1 | C13 | C14 | H14 | 180.0° | 175.1° |
| S1 | C13 | C14 | H15 | 60.0° | 64.9° |
| S1 | C13 | C14 | H16 | 60.0° | 55.2° |
| C14 | C13 | C15 | H13 | 117.5° | 120.1° |
| C14 | C13 | C15 | O3 | 16.8° | 95.0° |
| C14 | C13 | C15 | S2 | 168.1° | 85.0° |
| C13 | C14 | H14 | H15 | 120.0° | 120.0° |
| C13 | C14 | H14 | H16 | 120.0° | 120.0° |
| C13 | C14 | H15 | H16 | 120.0° | 120.1° |
| C13 | C15 | O3 | S2 | 174.7° | 180.0° |
| C13 | C15 | S2 | C16 | 164.1° | 180.0° |
| C15 | C13 | C14 | H14 | 52.3° | 64.9° |
| C15 | C13 | C14 | H15 | 67.7° | 55.1° |
| C15 | C13 | C14 | H16 | 172.3° | 175.1° |
| O3 | C15 | S2 | C16 | 11.2° | 0.0° |
| O3 | C15 | C13 | H13 | 100.7° | 145.0° |
| C15 | S2 | C16 | C17 | 95.1° | 180.0° |
| S2 | C15 | C13 | H13 | 74.4° | 35.1° |
| C15 | S2 | C16 | H17 | 143.7° | 60.0° |
| C15 | S2 | C16 | H18 | 26.1° | 60.0° |
| S2 | C16 | C17 | H17 | 121.2° | 120.0° |
| S2 | C16 | C17 | H18 | 121.2° | 120.0° |
| S2 | C16 | C17 | N1 | 173.9° | 180.0° |
| S2 | C16 | H17 | H18 | 116.2° | 120.0° |
| S2 | C16 | C17 | H19 | 65.8° | 60.0° |
| S2 | C16 | C17 | H20 | 53.5° | 60.0° |
| C16 | C17 | N1 | H19 | 120.4° | 119.9° |
| C16 | C17 | N1 | H20 | 120.4° | 120.0° |
| C16 | C17 | N1 | C18 | 71.4° | 180.0° |
| C16 | C17 | N1 | H21 | 108.6° | 0.1° |
| C17 | C16 | H17 | H18 | 116.2° | 120.0° |
| C16 | C17 | H19 | H20 | 118.9° | 120.0° |
| C17 | N1 | C18 | H21 | 180.0° | 179.9° |
| C17 | N1 | C18 | O4 | 1.8° | 0.0° |
| C17 | N1 | C18 | C19 | 179.6° | 180.0° |
| N1 | C17 | C16 | H17 | 52.7° | 60.0° |
| N1 | C17 | C16 | H18 | 64.9° | 60.0° |
| N1 | C17 | H19 | H20 | 118.9° | 120.0° |
| N1 | C18 | O4 | C19 | 177.7° | 180.0° |
| N1 | C18 | C19 | C20 | 141.6° | 180.0° |
| C18 | N1 | C17 | H19 | 168.2° | 60.1° |
| C18 | N1 | C17 | H20 | 49.0° | 60.0° |
| N1 | C18 | C19 | H22 | 98.1° | 60.0° |
| N1 | C18 | C19 | H23 | 21.2° | 60.0° |
| O4 | C18 | C19 | C20 | 36.2° | 0.0° |
| O4 | C18 | N1 | H21 | 178.2° | 180.0° |
| O4 | C18 | C19 | H22 | 84.1° | 120.0° |
| O4 | C18 | C19 | H23 | 156.6° | 120.0° |
| C18 | C19 | C20 | H22 | 120.4° | 120.0° |
| C18 | C19 | C20 | H23 | 120.4° | 120.0° |
| C18 | C19 | C20 | N2 | 39.1° | 180.0° |
| C19 | C18 | N1 | H21 | 0.3° | 0.1° |
| C18 | C19 | H22 | H23 | 118.8° | 120.0° |
| C18 | C19 | C20 | H24 | 81.4° | 60.0° |
| C18 | C19 | C20 | H25 | 159.7° | 60.0° |
| C19 | C20 | N2 | H24 | 120.5° | 120.0° |
| C19 | C20 | N2 | H25 | 120.5° | 120.0° |
| C19 | C20 | N2 | C21 | 74.0° | 180.0° |
| C19 | C20 | N2 | H26 | 106.0° | 0.0° |
| C20 | C19 | H22 | H23 | 118.8° | 120.1° |
| C19 | C20 | H24 | H25 | 118.4° | 120.0° |
| C20 | N2 | C21 | H26 | 180.0° | 180.0° |
| C20 | N2 | C21 | O5 | 1.2° | 5.3° |
| C20 | N2 | C21 | C22 | 179.3° | 174.7° |
| N2 | C20 | C19 | H22 | 159.5° | 60.1° |
| N2 | C20 | C19 | H23 | 81.2° | 60.0° |
| N2 | C20 | H24 | H25 | 118.5° | 120.0° |
| N2 | C21 | O5 | C22 | 179.5° | 179.9° |
| N2 | C21 | C22 | O6 | 1.7° | 7.1° |
| N2 | C21 | C22 | C23 | 120.5° | 112.9° |
| C21 | N2 | C20 | H24 | 165.5° | 60.0° |
| C21 | N2 | C20 | H25 | 46.6° | 60.0° |
| N2 | C21 | C22 | H27 | 121.4° | 127.2° |
| O5 | C21 | C22 | O6 | 178.8° | 172.8° |
| O5 | C21 | C22 | C23 | 59.0° | 67.2° |
| O5 | C21 | N2 | H26 | 178.8° | 174.7° |
| O5 | C21 | C22 | H27 | 59.1° | 52.8° |
| C21 | C22 | O6 | C23 | 123.4° | 120.0° |
| C21 | C22 | O6 | H27 | 119.1° | 120.0° |
| C21 | C22 | C23 | H27 | 118.3° | 120.0° |
| C21 | C22 | C23 | C24 | 92.2° | 62.0° |
| C21 | C22 | C23 | C25 | 31.5° | 58.0° |
| C21 | C22 | C23 | C26 | 143.5° | 178.0° |
| C22 | C21 | N2 | H26 | 0.7° | 5.2° |
| C21 | C22 | O6 | H28 | 113.7° | 59.9° |
| O6 | C22 | C23 | H27 | 118.6° | 120.0° |
| O6 | C22 | C23 | C24 | 31.0° | 178.0° |
| O6 | C22 | C23 | C25 | 154.6° | 62.0° |
| O6 | C22 | C23 | C26 | 93.4° | 58.0° |
| C22 | C23 | C24 | C25 | 125.5° | 120.0° |
| C22 | C23 | C24 | C26 | 124.5° | 120.0° |
| C22 | C23 | C25 | C26 | 119.3° | 120.0° |
| C22 | C23 | C26 | O7 | 58.3° | 180.0° |
| C23 | C22 | O6 | H28 | 122.9° | 60.0° |
| C22 | C23 | C24 | H29 | 180.0° | 68.1° |
| C22 | C23 | C24 | H30 | 60.0° | 171.9° |
| C22 | C23 | C24 | H31 | 60.0° | 51.9° |
| C22 | C23 | C25 | H32 | 180.0° | 60.0° |
| C22 | C23 | C25 | H33 | 60.0° | 180.0° |
| C22 | C23 | C25 | H34 | 60.0° | 60.0° |
| C22 | C23 | C26 | H35 | 61.9° | 60.0° |
| C22 | C23 | C26 | H36 | 178.6° | 60.0° |
| C24 | C23 | C25 | C26 | 117.7° | 120.0° |
| C24 | C23 | C26 | O7 | 64.6° | 60.0° |
| C24 | C23 | C22 | H27 | 149.5° | 58.0° |
| C23 | C24 | H29 | H30 | 120.0° | 120.0° |
| C23 | C24 | H29 | H31 | 120.0° | 120.0° |
| C23 | C24 | H30 | H31 | 119.9° | 120.0° |
| C24 | C23 | C25 | H32 | 57.0° | 180.0° |
| C24 | C23 | C25 | H33 | 177.0° | 60.0° |
| C24 | C23 | C25 | H34 | 63.0° | 60.0° |
| C24 | C23 | C26 | H35 | 175.2° | 180.0° |
| C24 | C23 | C26 | H36 | 55.7° | 60.0° |
| C25 | C23 | C26 | O7 | 178.8° | 60.0° |
| C25 | C23 | C22 | H27 | 86.8° | 178.0° |
| C25 | C23 | C24 | H29 | 54.5° | 51.9° |
| C25 | C23 | C24 | H30 | 65.5° | 68.2° |
| C25 | C23 | C24 | H31 | 174.5° | 171.8° |
| C23 | C25 | H32 | H33 | 120.0° | 120.0° |
| C23 | C25 | H32 | H34 | 120.0° | 120.0° |
| C23 | C25 | H33 | H34 | 120.0° | 120.0° |
| C25 | C23 | C26 | H35 | 58.5° | 60.0° |
| C25 | C23 | C26 | H36 | 61.0° | 180.0° |
| C23 | C26 | O7 | H35 | 120.2° | 120.0° |
| C23 | C26 | O7 | H36 | 120.3° | 120.0° |
| C23 | C26 | O7 | P1 | 150.1° | 180.0° |
| C26 | C23 | C22 | H27 | 25.2° | 62.1° |
| C26 | C23 | C24 | H29 | 55.5° | 171.9° |
| C26 | C23 | C24 | H30 | 175.5° | 51.9° |
| C26 | C23 | C24 | H31 | 64.5° | 68.2° |
| C26 | C23 | C25 | H32 | 60.7° | 60.0° |
| C26 | C23 | C25 | H33 | 59.3° | 60.0° |
| C26 | C23 | C25 | H34 | 179.3° | 180.0° |
| C23 | C26 | H35 | H36 | 119.2° | 120.0° |
| C26 | O7 | P1 | O8 | 21.5° | 55.0° |
| C26 | O7 | P1 | O9 | 125.0° | 65.0° |
| C26 | O7 | P1 | O10 | 126.6° | 175.0° |
| O7 | C26 | H35 | H36 | 119.2° | 120.0° |
| O7 | P1 | O8 | O9 | 134.0° | 120.0° |
| O7 | P1 | O8 | O10 | 102.2° | 120.0° |
| O7 | P1 | O9 | O10 | 98.4° | 120.0° |
| O7 | P1 | O10 | P2 | 92.4° | 165.0° |
| P1 | O7 | C26 | H35 | 29.8° | 60.0° |
| P1 | O7 | C26 | H36 | 89.7° | 60.0° |
| O7 | P1 | O9 | H51 | 140.5° | 60.0° |
| O8 | P1 | O9 | O10 | 121.2° | 120.0° |
| O8 | P1 | O10 | P2 | 28.4° | 45.0° |
| O8 | P1 | O9 | H51 | 0.0° | 179.9° |
| O9 | P1 | O10 | P2 | 166.9° | 75.0° |
| P1 | O10 | P2 | O11 | 112.6° | 40.0° |
| P1 | O10 | P2 | O12 | 21.0° | 80.0° |
| P1 | O10 | P2 | O13 | 137.8° | 160.0° |
| O10 | P1 | O9 | H51 | 121.1° | 60.0° |
| O10 | P2 | O11 | O12 | 138.1° | 120.0° |
| O10 | P2 | O11 | O13 | 100.8° | 120.0° |
| O10 | P2 | O12 | O13 | 110.0° | 120.0° |
| O10 | P2 | O13 | C27 | 21.8° | 175.0° |
| O10 | P2 | O12 | H52 | 129.7° | 59.9° |
| O11 | P2 | O12 | O13 | 120.3° | 120.0° |
| O11 | P2 | O13 | C27 | 85.9° | 55.0° |
| O11 | P2 | O12 | H52 | 0.0° | 180.0° |
| O12 | P2 | O13 | C27 | 149.5° | 65.0° |
| P2 | O13 | C27 | C28 | 166.0° | 180.0° |
| O13 | P2 | O12 | H52 | 120.3° | 60.0° |
| P2 | O13 | C27 | H37 | 74.1° | 60.0° |
| P2 | O13 | C27 | H38 | 46.1° | 60.1° |
| O13 | C27 | C28 | H37 | 119.9° | 120.0° |
| O13 | C27 | C28 | H38 | 119.9° | 119.9° |
| O13 | C27 | C28 | O14 | 168.8° | 66.5° |
| O13 | C27 | C28 | C36 | 49.6° | 178.2° |
| O13 | C27 | H37 | H38 | 120.3° | 120.0° |
| O13 | C27 | C28 | H39 | 73.7° | 55.8° |
| C27 | C28 | O14 | C36 | 130.9° | 118.8° |
| C27 | C28 | O14 | H39 | 116.9° | 122.2° |
| C27 | C28 | O14 | C29 | 173.7° | 159.3° |
| C27 | C28 | C36 | C35 | 174.4° | 142.8° |
| C27 | C28 | C36 | O16 | 59.5° | 24.1° |
| C27 | C28 | C36 | H39 | 123.5° | 122.3° |
| C28 | C27 | H37 | H38 | 120.3° | 120.0° |
| C27 | C28 | C36 | H47 | 69.3° | 98.5° |
| C28 | O14 | C29 | N3 | 110.9° | 78.3° |
| C28 | O14 | C29 | C35 | 17.9° | 40.5° |
| O14 | C28 | C36 | C35 | 51.0° | 24.0° |
| O14 | C28 | C36 | O16 | 63.9° | 94.7° |
| O14 | C28 | C36 | H39 | 113.1° | 118.9° |
| O14 | C28 | C27 | H37 | 48.9° | 173.5° |
| O14 | C28 | C27 | H38 | 71.3° | 53.5° |
| C28 | O14 | C29 | H40 | 133.4° | 159.4° |
| O14 | C28 | C36 | H47 | 167.3° | 142.6° |
| O14 | C29 | N3 | C35 | 123.4° | 115.3° |
| O14 | C29 | N3 | H40 | 115.8° | 122.3° |
| O14 | C29 | N3 | C30 | 34.9° | 18.4° |
| O14 | C29 | C35 | H40 | 116.3° | 118.8° |
| O14 | C29 | C35 | O15 | 130.9° | 94.7° |
| O14 | C29 | C35 | C36 | 14.3° | 24.0° |
| C29 | O14 | C28 | C36 | 42.8° | 40.5° |
| O14 | C29 | N3 | C34 | 135.3° | 161.9° |
| C29 | O14 | C28 | H39 | 69.4° | 78.4° |
| O14 | C29 | C35 | H45 | 104.3° | 142.8° |
| C29 | N3 | C30 | C34 | 171.3° | 179.7° |
| C29 | N3 | C30 | N4 | 172.9° | 179.8° |
| C29 | N3 | C34 | N7 | 7.0° | 0.2° |
| N3 | C29 | C35 | H40 | 121.3° | 122.4° |
| N3 | C29 | C35 | O15 | 106.6° | 146.5° |
| N3 | C29 | C35 | C36 | 136.7° | 94.8° |
| C29 | N3 | C34 | C31 | 173.5° | 179.7° |
| C29 | N3 | C30 | H41 | 7.1° | 0.4° |
| N3 | C29 | C35 | H45 | 18.2° | 24.0° |
| N3 | C30 | N4 | H41 | 180.0° | 179.9° |
| N3 | C30 | N4 | C31 | 1.2° | 0.0° |
| C30 | N3 | C34 | N7 | 179.3° | 179.9° |
| C30 | N3 | C29 | C35 | 88.5° | 96.9° |
| C30 | N3 | C34 | C31 | 1.2° | 0.0° |
| C30 | N3 | C29 | H40 | 150.7° | 140.7° |
| C30 | N4 | C31 | C32 | 179.5° | 179.9° |
| N4 | C30 | N3 | C34 | 1.5° | 0.0° |
| C30 | N4 | C31 | C34 | 0.4° | 0.0° |
| N4 | C31 | C32 | C34 | 179.9° | 180.0° |
| N4 | C31 | C32 | N5 | 2.1° | 0.0° |
| N4 | C31 | C32 | N6 | 178.2° | 180.0° |
| N4 | C31 | C34 | N7 | 180.0° | 180.0° |
| N4 | C31 | C34 | N3 | 0.5° | 0.0° |
| C31 | N4 | C30 | H41 | 178.8° | 179.9° |
| C31 | C32 | N5 | N6 | 176.0° | 180.0° |
| C31 | C32 | N6 | C33 | 2.9° | 0.0° |
| C32 | C31 | C34 | N7 | 0.0° | 0.0° |
| C32 | C31 | C34 | N3 | 179.5° | 180.0° |
| C31 | C32 | N5 | H42 | 176.0° | 0.0° |
| C31 | C32 | N5 | H43 | 56.0° | 179.9° |
| N5 | C32 | N6 | C33 | 179.2° | 179.9° |
| N5 | C32 | C31 | C34 | 177.8° | 180.0° |
| C32 | N5 | H42 | H43 | 120.0° | 179.9° |
| C32 | N6 | C33 | N7 | 2.6° | 0.0° |
| N6 | C32 | C31 | C34 | 1.7° | 0.0° |
| N6 | C32 | N5 | H42 | 0.0° | 180.0° |
| N6 | C32 | N5 | H43 | 120.0° | 0.1° |
| C32 | N6 | C33 | H44 | 177.4° | 180.0° |
| N6 | C33 | N7 | H44 | 180.0° | 180.0° |
| N6 | C33 | N7 | C34 | 0.8° | 0.0° |
| C33 | N7 | C34 | N3 | 180.0° | 179.9° |
| C33 | N7 | C34 | C31 | 0.5° | 0.0° |
| N7 | C34 | N3 | C31 | 179.5° | 179.9° |
| C34 | N7 | C33 | H44 | 179.2° | 180.0° |
| C29 | C35 | O15 | C36 | 109.3° | 114.7° |
| C29 | C35 | O15 | H45 | 123.6° | 122.5° |
| C29 | C35 | C36 | H45 | 118.6° | 118.7° |
| C29 | C35 | C36 | O16 | 81.9° | 118.7° |
| C29 | C35 | C36 | C28 | 38.1° | 0.0° |
| C35 | C29 | N3 | C34 | 101.3° | 82.8° |
| C29 | C35 | O15 | H46 | 180.0° | 61.4° |
| C29 | C35 | C36 | H47 | 154.3° | 118.7° |
| O15 | C35 | C36 | H45 | 128.1° | 122.7° |
| O15 | C35 | C36 | O16 | 31.5° | 0.1° |
| O15 | C35 | C36 | C28 | 151.5° | 118.6° |
| O15 | C35 | C29 | H40 | 14.6° | 24.1° |
| O15 | C35 | C36 | H47 | 92.3° | 122.7° |
| C35 | C36 | O16 | C28 | 109.0° | 114.7° |
| C35 | C36 | O16 | H47 | 123.0° | 122.6° |
| C35 | C36 | O16 | P3 | 102.4° | 125.3° |
| C35 | C36 | C28 | H47 | 116.3° | 118.6° |
| C35 | C36 | C28 | H39 | 62.1° | 94.9° |
| C36 | C35 | C29 | H40 | 102.0° | 142.8° |
| C36 | C35 | O15 | H46 | 70.6° | 176.1° |
| C36 | O16 | P3 | O17 | 45.1° | 55.0° |
| C36 | O16 | P3 | O18 | 168.2° | 65.0° |
| C36 | O16 | P3 | O19 | 72.6° | 175.0° |
| O16 | C36 | C28 | H47 | 128.8° | 122.7° |
| O16 | C36 | C28 | H39 | 177.0° | 146.4° |
| O16 | C36 | C35 | H45 | 159.5° | 122.6° |
| O16 | P3 | O17 | O18 | 117.3° | 120.0° |
| O16 | P3 | O17 | O19 | 117.8° | 120.0° |
| O16 | P3 | O18 | O19 | 116.4° | 120.0° |
| P3 | O16 | C36 | C28 | 148.6° | 120.0° |
| P3 | O16 | C36 | H47 | 20.6° | 2.7° |
| O16 | P3 | O18 | H53 | 121.1° | 60.0° |
| O16 | P3 | O19 | H54 | 119.8° | 180.0° |
| O17 | P3 | O18 | O19 | 122.5° | 120.0° |
| O17 | P3 | O18 | H53 | 0.0° | 180.0° |
| O17 | P3 | O19 | H54 | 0.0° | 60.0° |
| O18 | P3 | O19 | H54 | 126.1° | 60.0° |
| O19 | P3 | O18 | H53 | 122.5° | 60.0° |
| C12 | C37 | C38 | H48 | 180.0° | 179.9° |
| C12 | C37 | C38 | C9 | 0.6° | 0.5° |
| C37 | C12 | C11 | H12 | 179.9° | 180.0° |
| C12 | C37 | C38 | H49 | 179.4° | 179.7° |
| C37 | C38 | C9 | H49 | 180.0° | 179.2° |
| C6 | C39 | C2 | H50 | 180.0° | 179.5° |
| C39 | C6 | C5 | H6 | 179.9° | 180.0° |
| C39 | C6 | C7 | H7 | 6.0° | 30.0° |
| C39 | C6 | C7 | H8 | 124.3° | 150.0° |
| C39 | C2 | C3 | H4 | 179.0° | 179.4° |
| C38 | C9 | C10 | H11 | 179.4° | 179.4° |
| C9 | C38 | C37 | H48 | 179.4° | 179.4° |
| C36 | C28 | C27 | H37 | 70.3° | 58.2° |
| C36 | C28 | C27 | H38 | 169.5° | 61.9° |
| C28 | C36 | C35 | H45 | 80.5° | 118.7° |
| C34 | N3 | C29 | H40 | 19.5° | 39.6° |
| C34 | N3 | C30 | H41 | 178.5° | 179.9° |
| H5 | C4 | C5 | H6 | 0.1° | 0.0° |
| H5 | C4 | C3 | H4 | 0.5° | 0.3° |
| H14 | C14 | H15 | H16 | 120.0° | 119.9° |
| H14 | C14 | C13 | H13 | 65.1° | 55.1° |
| H15 | C14 | C13 | H13 | 174.9° | 175.1° |
| H16 | C14 | C13 | H13 | 54.9° | 64.8° |
| H12 | C11 | C10 | H11 | 0.1° | 0.3° |
| H7 | C7 | C8 | H10 | 29.0° | 180.0° |
| H7 | C7 | C8 | H9 | 149.4° | 59.9° |
| H8 | C7 | C8 | H10 | 89.4° | 60.0° |
| H8 | C7 | C8 | H9 | 31.0° | 179.9° |
| H21 | N1 | C17 | H19 | 11.8° | 120.0° |
| H21 | N1 | C17 | H20 | 131.0° | 120.0° |
| H26 | N2 | C20 | H24 | 14.5° | 120.0° |
| H26 | N2 | C20 | H25 | 133.5° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H17 | C16 | C17 | H19 | 173.0° | 60.0° |
| H17 | C16 | C17 | H20 | 67.7° | 180.0° |
| H18 | C16 | C17 | H19 | 55.4° | 180.0° |
| H18 | C16 | C17 | H20 | 174.7° | 60.0° |
| H22 | C19 | C20 | H24 | 39.0° | 60.0° |
| H22 | C19 | C20 | H25 | 79.9° | 180.0° |
| H23 | C19 | C20 | H24 | 158.3° | 180.0° |
| H23 | C19 | C20 | H25 | 39.3° | 59.9° |
| H27 | C22 | O6 | H28 | 5.3° | 180.0° |
| H29 | C24 | H30 | H31 | 120.0° | 120.0° |
| H32 | C25 | H33 | H34 | 120.0° | 120.0° |
| H37 | C27 | C28 | H39 | 166.4° | 64.2° |
| H38 | C27 | C28 | H39 | 46.2° | 175.8° |
| H39 | C28 | C36 | H47 | 54.2° | 23.7° |
| H40 | C29 | C35 | H45 | 139.4° | 98.4° |
| H45 | C35 | O15 | H46 | 56.4° | 61.1° |
| H45 | C35 | C36 | H47 | 35.7° | 0.0° |
| H48 | C37 | C38 | H49 | 0.6° | 0.2° |
