A1IKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.35Å | 1.34Å | |
| C2 | N | sing | 1.37Å | 1.38Å | |
| C3 | N | sing | 1.47Å | 1.47Å | |
| C3 | O | sing | 1.47Å | 1.43Å | |
| O | C4 | sing | 1.46Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| O1 | C5 | sing | 1.43Å | 1.42Å | |
| C4 | C6 | sing | 1.56Å | 1.53Å | |
| C6 | O2 | sing | 1.46Å | 1.44Å | |
| O2 | C7 | sing | 1.46Å | 1.43Å | |
| C7 | C3 | sing | 1.56Å | 1.53Å | |
| C8 | C7 | sing | 1.57Å | 1.52Å | |
| C4 | C8 | sing | 1.57Å | 1.53Å | |
| O3 | C8 | sing | 1.43Å | 1.46Å | |
| P | O3 | sing | 1.61Å | 1.57Å | |
| O4 | P | doub | 1.48Å | 1.51Å | |
| S | P | sing | 2.12Å | 2.01Å | |
| O5 | P | sing | 1.61Å | 1.57Å | |
| C9 | O5 | sing | 1.43Å | 1.43Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.56Å | 1.53Å | |
| C11 | O6 | sing | 1.44Å | 1.44Å | |
| O6 | C12 | sing | 1.46Å | 1.43Å | |
| C13 | C12 | sing | 1.59Å | 1.53Å | |
| O7 | C13 | sing | 1.44Å | 1.42Å | |
| C10 | O7 | sing | 1.46Å | 1.45Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| N1 | C14 | sing | 1.36Å | 1.37Å | |
| C14 | C15 | doub | 1.35Å | 1.34Å | |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C17 | sing | 1.41Å | 1.43Å | |
| C17 | N2 | doub | 1.33Å | 1.34Å | |
| N2 | C18 | sing | 1.33Å | 1.36Å | |
| C18 | N1 | sing | 1.35Å | 1.39Å | |
| O8 | C18 | doub | 1.22Å | 1.23Å | |
| N3 | C17 | sing | 1.38Å | 1.34Å | |
| C12 | C19 | sing | 1.57Å | 1.52Å | |
| C19 | C10 | sing | 1.57Å | 1.52Å | |
| O9 | C19 | sing | 1.43Å | 1.45Å | |
| P1 | O9 | sing | 1.61Å | 1.58Å | |
| O10 | P1 | doub | 1.48Å | 1.48Å | |
| S1 | P1 | sing | 2.12Å | 1.96Å | |
| O11 | P1 | sing | 1.61Å | 1.56Å | |
| C20 | O11 | sing | 1.43Å | 1.43Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C21 | C22 | sing | 1.56Å | 1.52Å | |
| C22 | O12 | sing | 1.44Å | 1.44Å | |
| O12 | C23 | sing | 1.46Å | 1.43Å | |
| C24 | C23 | sing | 1.57Å | 1.53Å | |
| C21 | C24 | sing | 1.57Å | 1.53Å | |
| O13 | C24 | sing | 1.43Å | 1.46Å | |
| P2 | O13 | sing | 1.61Å | 1.57Å | |
| O14 | P2 | doub | 1.48Å | 1.50Å | |
| S2 | P2 | sing | 2.12Å | 1.95Å | |
| O15 | P2 | sing | 1.61Å | 1.58Å | |
| C25 | O15 | sing | 1.43Å | 1.45Å | |
| C26 | C25 | sing | 1.53Å | 1.51Å | |
| C26 | O16 | sing | 1.44Å | 1.44Å | |
| O16 | C27 | sing | 1.44Å | 1.42Å | |
| C27 | C28 | sing | 1.54Å | 1.53Å | |
| C28 | C29 | sing | 1.55Å | 1.52Å | |
| C29 | C26 | sing | 1.55Å | 1.52Å | |
| O17 | C29 | sing | 1.43Å | 1.43Å | |
| N4 | C27 | sing | 1.47Å | 1.48Å | |
| N4 | C30 | sing | 1.36Å | 1.37Å | |
| C30 | C31 | doub | 1.35Å | 1.34Å | |
| C31 | C32 | sing | 1.41Å | 1.43Å | |
| C32 | N5 | doub | 1.33Å | 1.34Å | |
| N5 | C33 | sing | 1.33Å | 1.36Å | |
| C33 | N4 | sing | 1.35Å | 1.40Å | |
| O18 | C33 | doub | 1.22Å | 1.23Å | |
| N6 | C32 | sing | 1.38Å | 1.33Å | |
| C23 | C34 | sing | 1.59Å | 1.53Å | |
| C34 | O19 | sing | 1.44Å | 1.42Å | |
| O19 | C21 | sing | 1.46Å | 1.45Å | |
| N7 | C34 | sing | 1.47Å | 1.46Å | |
| N7 | C35 | sing | 1.36Å | 1.37Å | Aromatic |
| C35 | N8 | doub | 1.30Å | 1.31Å | Aromatic |
| N8 | C36 | sing | 1.35Å | 1.39Å | Aromatic |
| C36 | C37 | doub | 1.41Å | 1.41Å | Aromatic |
| N9 | C37 | sing | 1.38Å | 1.34Å | |
| C37 | N10 | sing | 1.33Å | 1.35Å | Aromatic |
| N10 | C38 | doub | 1.32Å | 1.34Å | Aromatic |
| C38 | N11 | sing | 1.32Å | 1.34Å | Aromatic |
| N11 | C39 | doub | 1.33Å | 1.34Å | Aromatic |
| C39 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C36 | C39 | sing | 1.41Å | 1.39Å | Aromatic |
| N | C40 | sing | 1.34Å | 1.38Å | |
| O20 | C40 | doub | 1.22Å | 1.22Å | |
| C40 | N12 | sing | 1.35Å | 1.37Å | |
| N12 | C41 | sing | 1.35Å | 1.38Å | |
| C1 | C41 | sing | 1.42Å | 1.45Å | |
| C41 | O21 | doub | 1.22Å | 1.23Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| N3 | H31 | sing | 0.97Å | 1.00Å | |
| N3 | H30 | sing | 0.97Å | 1.00Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.08Å | 1.08Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C28 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H10 | sing | 1.09Å | 1.10Å | |
| C30 | H43 | sing | 1.08Å | 1.08Å | |
| C31 | H44 | sing | 1.08Å | 1.08Å | |
| C34 | H11 | sing | 1.09Å | 1.10Å | |
| C35 | H47 | sing | 1.08Å | 1.08Å | |
| C38 | H50 | sing | 1.08Å | 1.08Å | |
| N12 | H51 | sing | 0.97Å | 1.00Å | |
| N6 | H45 | sing | 0.97Å | 1.00Å | |
| N6 | H46 | sing | 0.97Å | 1.00Å | |
| N9 | H48 | sing | 0.97Å | 1.00Å | |
| N9 | H49 | sing | 0.97Å | 1.00Å | |
| O17 | H42 | sing | 0.97Å | 0.95Å | |
| S | H21 | sing | 1.35Å | 1.30Å | |
| S1 | H32 | sing | 1.35Å | 1.30Å | |
| S2 | H37 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 123.1° | 120.5° |
| C | C1 | C41 | 118.7° | 120.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C2 | N | 123.4° | 119.7° |
| C2 | C1 | C41 | 118.2° | 119.1° |
| C1 | C2 | H15 | 118.3° | 120.2° |
| C2 | N | C3 | 122.0° | 119.7° |
| C2 | N | C40 | 121.2° | 120.7° |
| N | C2 | H15 | 118.3° | 120.1° |
| N | C3 | O | 109.4° | 110.5° |
| N | C3 | C7 | 115.0° | 110.2° |
| C3 | N | C40 | 116.7° | 119.7° |
| N | C3 | H | 109.7° | 110.2° |
| C3 | O | C4 | 106.4° | 105.6° |
| O | C3 | C7 | 103.2° | 105.7° |
| O | C3 | H | 110.4° | 109.8° |
| O | C4 | C5 | 110.0° | 116.0° |
| O | C4 | C6 | 106.6° | 103.8° |
| O | C4 | C8 | 100.2° | 102.4° |
| C4 | C5 | O1 | 111.8° | 109.5° |
| C5 | C4 | C6 | 117.6° | 116.4° |
| C5 | C4 | C8 | 119.3° | 116.7° |
| C4 | C5 | H16 | 108.9° | 109.5° |
| C4 | C5 | H17 | 108.9° | 109.5° |
| C5 | O1 | H18 | 109.5° | 114.0° |
| O1 | C5 | H16 | 108.9° | 109.5° |
| O1 | C5 | H17 | 108.9° | 109.4° |
| C4 | C6 | O2 | 103.6° | 105.6° |
| C6 | C4 | C8 | 101.2° | 99.0° |
| C4 | C6 | H20 | 110.9° | 110.7° |
| C4 | C6 | H19 | 110.9° | 109.7° |
| C6 | O2 | C7 | 105.8° | 106.0° |
| O2 | C6 | H20 | 110.9° | 110.3° |
| O2 | C6 | H19 | 110.9° | 110.3° |
| O2 | C7 | C3 | 105.4° | 103.8° |
| O2 | C7 | C8 | 103.9° | 102.0° |
| O2 | C7 | H1 | 116.5° | 116.3° |
| C3 | C7 | C8 | 100.1° | 99.1° |
| C3 | C7 | H1 | 114.5° | 116.5° |
| C7 | C3 | H | 108.9° | 110.3° |
| C7 | C8 | C4 | 91.7° | 93.1° |
| C7 | C8 | O3 | 110.4° | 112.6° |
| C8 | C7 | H1 | 114.7° | 116.7° |
| C7 | C8 | H2 | 112.6° | 112.5° |
| C4 | C8 | O3 | 114.2° | 112.6° |
| C4 | C8 | H2 | 112.5° | 112.5° |
| C8 | O3 | P | 121.8° | 123.0° |
| O3 | C8 | H2 | 113.6° | 112.1° |
| O3 | P | O4 | 111.5° | 109.4° |
| O3 | P | S | 102.7° | 109.5° |
| O3 | P | O5 | 102.2° | 109.5° |
| O4 | P | S | 122.9° | 109.5° |
| O4 | P | O5 | 106.6° | 109.4° |
| S | P | O5 | 109.1° | 109.5° |
| P | S | H21 | 102.0° | 103.0° |
| P | O5 | C9 | 125.0° | 123.0° |
| O5 | C9 | C10 | 108.1° | 109.5° |
| O5 | C9 | H23 | 109.8° | 109.5° |
| O5 | C9 | H22 | 109.8° | 109.4° |
| C9 | C10 | C11 | 120.8° | 116.5° |
| C9 | C10 | O7 | 110.1° | 116.3° |
| C9 | C10 | C19 | 116.4° | 116.7° |
| C10 | C9 | H23 | 109.8° | 109.5° |
| C10 | C9 | H22 | 109.8° | 109.5° |
| C10 | C11 | O6 | 103.8° | 105.3° |
| C11 | C10 | O7 | 106.4° | 103.8° |
| C11 | C10 | C19 | 100.6° | 99.1° |
| C10 | C11 | H25 | 110.8° | 110.2° |
| C10 | C11 | H24 | 110.9° | 110.3° |
| C11 | O6 | C12 | 105.8° | 107.0° |
| O6 | C11 | H25 | 110.9° | 110.3° |
| O6 | C11 | H24 | 110.9° | 110.3° |
| O6 | C12 | C13 | 104.9° | 103.9° |
| O6 | C12 | C19 | 104.5° | 101.2° |
| O6 | C12 | H3 | 116.6° | 117.0° |
| C12 | C13 | O7 | 103.3° | 105.0° |
| C12 | C13 | N1 | 115.8° | 110.2° |
| C13 | C12 | C19 | 99.2° | 98.6° |
| C13 | C12 | H3 | 114.8° | 116.8° |
| C12 | C13 | H4 | 108.8° | 110.3° |
| C13 | O7 | C10 | 106.7° | 107.0° |
| O7 | C13 | N1 | 109.1° | 111.0° |
| O7 | C13 | H4 | 110.2° | 110.0° |
| O7 | C10 | C19 | 100.1° | 102.0° |
| C13 | N1 | C14 | 122.0° | 119.8° |
| C13 | N1 | C18 | 117.7° | 119.9° |
| N1 | C13 | H4 | 109.5° | 110.3° |
| N1 | C14 | C15 | 122.6° | 119.3° |
| C14 | N1 | C18 | 120.3° | 120.3° |
| N1 | C14 | H26 | 118.7° | 120.3° |
| C14 | C15 | C16 | 123.6° | 120.5° |
| C14 | C15 | C17 | 115.9° | 118.9° |
| C15 | C14 | H26 | 118.7° | 120.4° |
| C16 | C15 | C17 | 120.5° | 120.5° |
| C15 | C16 | H27 | 109.5° | 109.5° |
| C15 | C16 | H29 | 109.5° | 109.5° |
| C15 | C16 | H28 | 109.4° | 109.5° |
| C15 | C17 | N2 | 122.0° | 119.6° |
| C15 | C17 | N3 | 120.2° | 120.1° |
| C17 | N2 | C18 | 121.0° | 120.7° |
| N2 | C17 | N3 | 117.8° | 120.2° |
| N2 | C18 | N1 | 118.2° | 121.1° |
| N2 | C18 | O8 | 122.8° | 119.5° |
| N1 | C18 | O8 | 119.0° | 119.4° |
| C17 | N3 | H31 | 120.0° | 120.0° |
| C17 | N3 | H30 | 120.0° | 119.9° |
| C12 | C19 | C10 | 92.3° | 93.2° |
| C12 | C19 | O9 | 110.4° | 112.6° |
| C19 | C12 | H3 | 114.9° | 116.7° |
| C12 | C19 | H5 | 113.4° | 112.5° |
| C10 | C19 | O9 | 110.9° | 111.8° |
| C10 | C19 | H5 | 113.3° | 113.3° |
| C19 | O9 | P1 | 121.2° | 123.0° |
| O9 | C19 | H5 | 114.5° | 112.1° |
| O9 | P1 | O10 | 108.8° | 109.5° |
| O9 | P1 | S1 | 110.8° | 109.5° |
| O9 | P1 | O11 | 102.0° | 109.4° |
| O10 | P1 | S1 | 117.6° | 109.5° |
| O10 | P1 | O11 | 109.2° | 109.5° |
| S1 | P1 | O11 | 107.2° | 109.4° |
| P1 | S1 | H32 | 102.0° | 103.0° |
| P1 | O11 | C20 | 120.6° | 123.0° |
| O11 | C20 | C21 | 108.5° | 109.5° |
| O11 | C20 | H34 | 109.7° | 109.5° |
| O11 | C20 | H33 | 109.7° | 109.5° |
| C20 | C21 | C22 | 121.7° | 116.4° |
| C20 | C21 | C24 | 114.9° | 116.7° |
| C20 | C21 | O19 | 110.1° | 116.3° |
| C21 | C20 | H34 | 109.7° | 109.5° |
| C21 | C20 | H33 | 109.7° | 109.4° |
| C21 | C22 | O12 | 103.0° | 105.3° |
| C22 | C21 | C24 | 100.2° | 99.0° |
| C22 | C21 | O19 | 106.3° | 103.8° |
| C21 | C22 | H36 | 111.1° | 110.3° |
| C21 | C22 | H35 | 111.1° | 110.3° |
| C22 | O12 | C23 | 106.1° | 106.9° |
| O12 | C22 | H36 | 111.0° | 110.2° |
| O12 | C22 | H35 | 111.0° | 110.3° |
| O12 | C23 | C24 | 104.2° | 101.2° |
| O12 | C23 | C34 | 104.9° | 103.9° |
| O12 | C23 | H6 | 116.4° | 117.5° |
| C23 | C24 | C21 | 91.6° | 93.1° |
| C23 | C24 | O13 | 110.8° | 112.5° |
| C24 | C23 | C34 | 100.1° | 98.6° |
| C24 | C23 | H6 | 114.7° | 116.4° |
| C23 | C24 | H7 | 114.1° | 112.6° |
| C21 | C24 | O13 | 108.4° | 112.6° |
| C24 | C21 | O19 | 101.4° | 102.0° |
| C21 | C24 | H7 | 114.2° | 112.6° |
| C24 | O13 | P2 | 124.5° | 123.0° |
| O13 | C24 | H7 | 115.3° | 112.1° |
| O13 | P2 | O14 | 109.2° | 109.4° |
| O13 | P2 | S2 | 111.7° | 109.5° |
| O13 | P2 | O15 | 101.7° | 109.5° |
| O14 | P2 | S2 | 118.1° | 109.5° |
| O14 | P2 | O15 | 108.9° | 109.5° |
| S2 | P2 | O15 | 105.8° | 109.5° |
| P2 | S2 | H37 | 102.0° | 103.0° |
| P2 | O15 | C25 | 121.3° | 123.0° |
| O15 | C25 | C26 | 110.3° | 109.5° |
| O15 | C25 | H39 | 109.2° | 109.4° |
| O15 | C25 | H38 | 109.3° | 109.4° |
| C25 | C26 | O16 | 110.2° | 110.6° |
| C25 | C26 | C29 | 115.5° | 110.6° |
| C26 | C25 | H39 | 109.3° | 109.5° |
| C26 | C25 | H38 | 109.2° | 109.5° |
| C25 | C26 | H8 | 108.5° | 110.5° |
| C26 | O16 | C27 | 109.9° | 107.0° |
| O16 | C26 | C29 | 104.9° | 103.5° |
| O16 | C26 | H8 | 109.4° | 110.6° |
| O16 | C27 | C28 | 106.9° | 107.3° |
| O16 | C27 | N4 | 108.1° | 109.9° |
| O16 | C27 | H9 | 110.1° | 110.0° |
| C27 | C28 | C29 | 103.0° | 104.2° |
| C28 | C27 | N4 | 113.6° | 109.9° |
| C28 | C27 | H9 | 108.7° | 109.9° |
| C27 | C28 | H41 | 111.0° | 110.5° |
| C27 | C28 | H40 | 111.1° | 110.5° |
| C28 | C29 | C26 | 101.7° | 102.1° |
| C28 | C29 | O17 | 111.5° | 110.9° |
| C29 | C28 | H41 | 111.1° | 110.5° |
| C29 | C28 | H40 | 111.1° | 110.5° |
| C28 | C29 | H10 | 110.5° | 110.9° |
| C26 | C29 | O17 | 110.3° | 110.9° |
| C29 | C26 | H8 | 108.3° | 110.8° |
| C26 | C29 | H10 | 110.5° | 110.9° |
| O17 | C29 | H10 | 111.9° | 110.9° |
| C29 | O17 | H42 | 109.5° | 114.0° |
| C27 | N4 | C30 | 121.8° | 119.8° |
| C27 | N4 | C33 | 117.8° | 119.8° |
| N4 | C27 | H9 | 109.4° | 109.9° |
| N4 | C30 | C31 | 121.3° | 119.2° |
| C30 | N4 | C33 | 120.4° | 120.4° |
| N4 | C30 | H43 | 119.3° | 120.4° |
| C30 | C31 | C32 | 117.4° | 119.0° |
| C31 | C30 | H43 | 119.3° | 120.4° |
| C30 | C31 | H44 | 121.3° | 120.5° |
| C31 | C32 | N5 | 121.6° | 119.6° |
| C31 | C32 | N6 | 120.3° | 120.2° |
| C32 | C31 | H44 | 121.3° | 120.5° |
| C32 | N5 | C33 | 120.5° | 120.7° |
| N5 | C32 | N6 | 118.1° | 120.2° |
| N5 | C33 | N4 | 118.8° | 121.1° |
| N5 | C33 | O18 | 122.4° | 119.4° |
| N4 | C33 | O18 | 118.9° | 119.5° |
| C32 | N6 | H45 | 120.0° | 120.0° |
| C32 | N6 | H46 | 120.0° | 120.1° |
| C23 | C34 | O19 | 102.4° | 105.0° |
| C23 | C34 | N7 | 114.8° | 110.3° |
| C34 | C23 | H6 | 114.7° | 116.4° |
| C23 | C34 | H11 | 109.7° | 110.3° |
| C34 | O19 | C21 | 107.4° | 107.0° |
| O19 | C34 | N7 | 107.9° | 110.4° |
| O19 | C34 | H11 | 111.2° | 110.5° |
| C34 | N7 | C35 | 126.4° | 126.3° |
| C34 | N7 | C39 | 127.7° | 126.2° |
| N7 | C34 | H11 | 110.6° | 110.3° |
| N7 | C35 | N8 | 114.1° | 109.9° |
| C35 | N7 | C39 | 105.8° | 107.5° |
| N7 | C35 | H47 | 123.0° | 125.0° |
| C35 | N8 | C36 | 103.7° | 109.5° |
| N8 | C35 | H47 | 122.9° | 125.1° |
| N8 | C36 | C37 | 132.4° | 134.7° |
| N8 | C36 | C39 | 110.6° | 107.1° |
| C36 | C37 | N9 | 123.8° | 120.7° |
| C36 | C37 | N10 | 117.6° | 118.5° |
| C37 | C36 | C39 | 117.0° | 118.1° |
| N9 | C37 | N10 | 118.6° | 120.8° |
| C37 | N9 | H48 | 109.5° | 120.1° |
| C37 | N9 | H49 | 109.4° | 120.0° |
| C37 | N10 | C38 | 118.8° | 121.2° |
| N10 | C38 | N11 | 128.7° | 122.4° |
| N10 | C38 | H50 | 115.6° | 118.8° |
| C38 | N11 | C39 | 111.2° | 120.7° |
| N11 | C38 | H50 | 115.6° | 118.8° |
| N11 | C39 | N7 | 127.6° | 135.0° |
| N11 | C39 | C36 | 126.6° | 119.1° |
| N7 | C39 | C36 | 105.8° | 105.9° |
| N | C40 | O20 | 122.9° | 119.6° |
| N | C40 | N12 | 114.8° | 120.9° |
| O20 | C40 | N12 | 122.3° | 119.5° |
| C40 | N12 | C41 | 127.2° | 120.3° |
| C40 | N12 | H51 | 116.4° | 119.8° |
| N12 | C41 | C1 | 115.2° | 119.4° |
| N12 | C41 | O21 | 120.0° | 120.3° |
| C41 | N12 | H51 | 116.4° | 119.9° |
| C1 | C41 | O21 | 124.8° | 120.3° |
| H23 | C9 | H22 | 109.5° | 109.4° |
| H16 | C5 | H17 | 109.5° | 109.5° |
| H20 | C6 | H19 | 109.4° | 110.3° |
| H31 | N3 | H30 | 120.0° | 120.1° |
| H12 | C | H13 | 109.4° | 109.5° |
| H12 | C | H14 | 109.5° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
| H25 | C11 | H24 | 109.5° | 110.3° |
| H27 | C16 | H29 | 109.5° | 109.4° |
| H27 | C16 | H28 | 109.5° | 109.4° |
| H29 | C16 | H28 | 109.5° | 109.5° |
| H34 | C20 | H33 | 109.5° | 109.5° |
| H36 | C22 | H35 | 109.5° | 110.3° |
| H39 | C25 | H38 | 109.5° | 109.5° |
| H41 | C28 | H40 | 109.5° | 110.5° |
| H45 | N6 | H46 | 120.0° | 119.9° |
| H48 | N9 | H49 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C41 | 179.7° | 179.7° |
| C | C1 | C2 | N | 179.9° | 179.7° |
| C | C1 | C41 | N12 | 179.9° | 179.7° |
| C | C1 | C41 | O21 | 0.1° | 0.4° |
| C | C1 | C2 | H15 | 0.1° | 0.3° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C2 | N | H15 | 180.0° | 180.0° |
| C1 | C2 | N | C3 | 179.7° | 180.0° |
| C1 | C2 | N | C40 | 0.6° | 0.0° |
| C2 | C1 | C41 | N12 | 0.2° | 0.0° |
| C2 | C1 | C41 | O21 | 179.8° | 180.0° |
| C2 | C1 | C | H12 | 180.0° | 90.0° |
| C2 | C1 | C | H13 | 60.0° | 150.0° |
| C2 | C1 | C | H14 | 60.0° | 30.0° |
| C2 | N | C3 | C40 | 179.1° | 180.0° |
| C2 | N | C3 | O | 10.4° | 21.3° |
| C2 | N | C3 | C7 | 105.2° | 95.2° |
| C2 | N | C40 | O20 | 179.8° | 180.0° |
| C2 | N | C40 | N12 | 0.5° | 0.0° |
| N | C2 | C1 | C41 | 0.4° | 0.0° |
| C2 | N | C3 | H | 131.7° | 142.8° |
| N | C3 | O | C7 | 122.9° | 119.3° |
| N | C3 | O | H | 120.9° | 121.8° |
| N | C3 | O | C4 | 126.5° | 121.8° |
| N | C3 | C7 | O2 | 167.1° | 168.3° |
| N | C3 | C7 | H | 123.6° | 121.9° |
| N | C3 | C7 | C8 | 85.3° | 86.8° |
| C3 | N | C40 | O20 | 0.7° | 0.0° |
| C3 | N | C40 | N12 | 179.6° | 180.0° |
| N | C3 | C7 | H1 | 37.8° | 39.1° |
| C3 | N | C2 | H15 | 0.3° | 0.0° |
| C3 | O | C4 | C5 | 166.3° | 165.4° |
| C3 | O | C4 | C6 | 65.2° | 65.5° |
| O | C3 | C7 | O2 | 73.8° | 72.2° |
| O | C3 | C7 | H | 117.3° | 118.6° |
| O | C3 | C7 | C8 | 33.8° | 32.6° |
| C3 | O | C4 | C8 | 39.8° | 37.2° |
| O | C3 | N | C40 | 168.7° | 158.8° |
| O | C3 | C7 | H1 | 156.9° | 158.6° |
| O | C4 | C5 | C6 | 122.3° | 122.7° |
| O | C4 | C5 | C8 | 114.8° | 120.8° |
| O | C4 | C5 | O1 | 82.5° | 66.7° |
| O | C4 | C6 | C8 | 104.3° | 105.2° |
| O | C4 | C6 | O2 | 69.9° | 72.7° |
| C4 | O | C3 | C7 | 3.7° | 2.5° |
| O | C4 | C8 | C7 | 57.6° | 55.3° |
| O | C4 | C8 | O3 | 170.9° | 171.4° |
| O | C4 | C8 | H2 | 57.7° | 60.6° |
| O | C4 | C5 | H16 | 157.2° | 53.4° |
| O | C4 | C5 | H17 | 37.9° | 173.4° |
| O | C4 | C6 | H20 | 171.0° | 168.0° |
| O | C4 | C6 | H19 | 49.2° | 46.1° |
| C4 | O | C3 | H | 112.6° | 116.4° |
| C4 | C5 | O1 | H16 | 120.4° | 120.0° |
| C4 | C5 | O1 | H17 | 120.3° | 120.0° |
| C5 | C4 | C6 | C8 | 131.7° | 125.9° |
| C5 | C4 | C6 | O2 | 166.1° | 158.4° |
| C5 | C4 | C8 | C7 | 177.5° | 176.9° |
| C5 | C4 | C8 | O3 | 69.2° | 60.8° |
| C5 | C4 | C8 | H2 | 62.2° | 67.2° |
| C4 | C5 | O1 | H18 | 180.0° | 180.0° |
| C4 | C5 | H16 | H17 | 118.9° | 120.0° |
| C5 | C4 | C6 | H20 | 47.0° | 39.1° |
| C5 | C4 | C6 | H19 | 74.8° | 82.8° |
| O1 | C5 | C4 | C6 | 39.8° | 56.0° |
| O1 | C5 | C4 | C8 | 162.7° | 172.5° |
| O1 | C5 | H16 | H17 | 119.0° | 120.0° |
| C4 | C6 | O2 | H20 | 119.1° | 119.5° |
| C4 | C6 | O2 | H19 | 119.1° | 118.4° |
| C4 | C6 | O2 | C7 | 0.6° | 2.7° |
| C6 | C4 | C8 | C7 | 51.8° | 51.1° |
| C6 | C4 | C8 | O3 | 61.5° | 65.0° |
| C6 | C4 | C8 | H2 | 167.1° | 167.1° |
| C6 | C4 | C5 | H16 | 80.6° | 176.1° |
| C6 | C4 | C5 | H17 | 160.1° | 63.9° |
| C4 | C6 | H20 | H19 | 122.7° | 121.6° |
| C6 | O2 | C7 | C3 | 68.9° | 65.2° |
| C6 | O2 | C7 | C8 | 35.9° | 37.4° |
| O2 | C6 | C4 | C8 | 34.4° | 32.5° |
| C6 | O2 | C7 | H1 | 162.9° | 165.5° |
| O2 | C6 | H20 | H19 | 122.7° | 122.0° |
| O2 | C7 | C3 | C8 | 107.5° | 104.8° |
| O2 | C7 | C3 | H1 | 129.3° | 129.2° |
| O2 | C7 | C8 | H1 | 128.2° | 127.8° |
| O2 | C7 | C8 | C4 | 54.2° | 55.3° |
| O2 | C7 | C8 | O3 | 62.4° | 60.8° |
| O2 | C7 | C8 | H2 | 169.4° | 171.3° |
| C7 | O2 | C6 | H20 | 119.7° | 122.3° |
| C7 | O2 | C6 | H19 | 118.5° | 115.7° |
| O2 | C7 | C3 | H | 43.6° | 46.4° |
| C3 | C7 | C8 | H1 | 123.1° | 125.8° |
| C3 | C7 | C8 | C4 | 54.6° | 51.0° |
| C3 | C7 | C8 | O3 | 171.2° | 167.2° |
| C7 | C3 | N | C40 | 75.7° | 84.8° |
| C3 | C7 | C8 | H2 | 60.7° | 65.0° |
| C7 | C8 | C4 | O3 | 113.3° | 116.1° |
| C7 | C8 | C4 | H2 | 115.3° | 116.0° |
| C7 | C8 | O3 | H2 | 127.6° | 128.1° |
| C7 | C8 | O3 | P | 96.8° | 121.4° |
| C8 | C7 | C3 | H | 151.1° | 151.2° |
| C4 | C8 | O3 | H2 | 130.9° | 128.2° |
| C4 | C8 | O3 | P | 161.7° | 134.8° |
| C4 | C8 | C7 | H1 | 177.7° | 176.9° |
| C8 | C4 | C5 | H16 | 42.4° | 67.4° |
| C8 | C4 | C5 | H17 | 76.9° | 52.6° |
| C8 | C4 | C6 | H20 | 84.7° | 86.8° |
| C8 | C4 | C6 | H19 | 153.5° | 151.3° |
| C8 | O3 | P | O4 | 45.5° | 55.0° |
| C8 | O3 | P | S | 178.9° | 64.9° |
| C8 | O3 | P | O5 | 68.0° | 175.0° |
| O3 | C8 | C7 | H1 | 65.7° | 67.0° |
| O3 | P | O4 | S | 122.4° | 120.0° |
| O3 | P | O4 | O5 | 110.7° | 120.0° |
| O3 | P | S | O5 | 107.8° | 120.1° |
| O3 | P | O5 | C9 | 71.6° | 175.0° |
| P | O3 | C8 | H2 | 30.8° | 6.7° |
| O3 | P | S | H21 | 180.0° | 60.1° |
| O4 | P | S | O5 | 125.8° | 120.0° |
| O4 | P | O5 | C9 | 171.2° | 55.1° |
| O4 | P | S | H21 | 53.6° | 180.0° |
| S | P | O5 | C9 | 36.5° | 64.9° |
| P | O5 | C9 | C10 | 145.1° | 180.0° |
| P | O5 | C9 | H23 | 95.1° | 59.9° |
| P | O5 | C9 | H22 | 25.2° | 60.1° |
| O5 | P | S | H21 | 72.2° | 60.0° |
| O5 | C9 | C10 | H23 | 119.8° | 120.1° |
| O5 | C9 | C10 | H22 | 119.8° | 119.9° |
| O5 | C9 | C10 | C11 | 171.1° | 55.9° |
| O5 | C9 | C10 | O7 | 46.5° | 66.9° |
| O5 | C9 | C10 | C19 | 66.5° | 172.5° |
| O5 | C9 | H23 | H22 | 120.6° | 119.9° |
| C9 | C10 | C11 | O7 | 126.4° | 129.1° |
| C9 | C10 | C11 | C19 | 129.7° | 126.0° |
| C9 | C10 | C11 | O6 | 166.0° | 158.1° |
| C9 | C10 | O7 | C13 | 160.6° | 165.3° |
| C9 | C10 | O7 | C19 | 123.1° | 128.1° |
| C9 | C10 | C19 | C12 | 175.5° | 176.9° |
| C9 | C10 | C19 | O9 | 71.6° | 61.0° |
| C10 | C9 | H23 | H22 | 120.6° | 120.0° |
| C9 | C10 | C11 | H25 | 47.0° | 39.2° |
| C9 | C10 | C11 | H24 | 74.8° | 82.9° |
| C9 | C10 | C19 | H5 | 58.8° | 66.9° |
| C10 | C11 | O6 | H25 | 119.1° | 118.9° |
| C10 | C11 | O6 | H24 | 119.1° | 119.0° |
| C10 | C11 | O6 | C12 | 2.6° | 3.4° |
| C11 | C10 | O7 | C13 | 66.9° | 65.5° |
| C11 | C10 | O7 | C19 | 104.4° | 102.6° |
| C11 | C10 | C19 | C12 | 52.1° | 51.1° |
| C11 | C10 | C19 | O9 | 60.9° | 64.8° |
| C11 | C10 | C9 | H23 | 69.1° | 176.0° |
| C11 | C10 | C9 | H22 | 51.3° | 64.0° |
| C10 | C11 | H25 | H24 | 122.6° | 122.0° |
| C11 | C10 | C19 | H5 | 168.7° | 167.3° |
| C11 | O6 | C12 | C13 | 71.1° | 64.1° |
| O6 | C11 | C10 | O7 | 67.6° | 72.8° |
| C11 | O6 | C12 | C19 | 32.7° | 37.8° |
| O6 | C11 | C10 | C19 | 36.4° | 32.1° |
| O6 | C11 | H25 | H24 | 122.6° | 122.1° |
| C11 | O6 | C12 | H3 | 160.8° | 165.7° |
| O6 | C12 | C13 | C19 | 107.8° | 103.8° |
| O6 | C12 | C13 | H3 | 129.2° | 130.4° |
| O6 | C12 | C13 | O7 | 72.0° | 71.1° |
| O6 | C12 | C13 | N1 | 168.8° | 169.3° |
| O6 | C12 | C19 | H3 | 129.0° | 128.0° |
| O6 | C12 | C19 | C10 | 52.7° | 55.1° |
| O6 | C12 | C19 | O9 | 60.7° | 60.1° |
| C12 | O6 | C11 | H25 | 116.5° | 122.2° |
| C12 | O6 | C11 | H24 | 121.7° | 115.6° |
| O6 | C12 | C13 | H4 | 45.0° | 47.3° |
| O6 | C12 | C19 | H5 | 169.3° | 172.0° |
| C12 | C13 | O7 | N1 | 123.7° | 119.1° |
| C12 | C13 | O7 | H4 | 116.0° | 118.6° |
| C12 | C13 | O7 | C10 | 1.1° | 2.4° |
| C12 | C13 | N1 | H4 | 123.4° | 122.0° |
| C12 | C13 | N1 | C14 | 111.0° | 95.1° |
| C12 | C13 | N1 | C18 | 71.6° | 84.7° |
| C13 | C12 | C19 | H3 | 122.9° | 125.9° |
| C13 | C12 | C19 | C10 | 55.4° | 51.0° |
| C13 | C12 | C19 | O9 | 168.8° | 166.2° |
| C13 | C12 | C19 | H5 | 61.2° | 65.9° |
| O7 | C13 | N1 | H4 | 120.6° | 122.1° |
| O7 | C13 | N1 | C14 | 5.0° | 20.8° |
| O7 | C13 | N1 | C18 | 172.4° | 159.4° |
| O7 | C13 | C12 | C19 | 35.7° | 32.7° |
| C13 | O7 | C10 | C19 | 37.5° | 37.2° |
| O7 | C13 | C12 | H3 | 158.8° | 158.6° |
| C10 | O7 | C13 | N1 | 124.8° | 121.5° |
| O7 | C10 | C19 | C12 | 57.0° | 55.2° |
| O7 | C10 | C19 | O9 | 169.9° | 171.1° |
| O7 | C10 | C9 | H23 | 166.2° | 53.2° |
| O7 | C10 | C9 | H22 | 73.4° | 173.1° |
| O7 | C10 | C11 | H25 | 173.3° | 168.3° |
| O7 | C10 | C11 | H24 | 51.5° | 46.2° |
| C10 | O7 | C13 | H4 | 115.0° | 116.2° |
| O7 | C10 | C19 | H5 | 59.7° | 61.0° |
| C13 | N1 | C14 | C18 | 177.4° | 179.8° |
| C13 | N1 | C14 | C15 | 178.0° | 180.0° |
| C13 | N1 | C18 | N2 | 178.6° | 179.7° |
| C13 | N1 | C18 | O8 | 1.4° | 0.3° |
| N1 | C13 | C12 | C19 | 83.5° | 86.9° |
| N1 | C13 | C12 | H3 | 39.6° | 39.0° |
| C13 | N1 | C14 | H26 | 2.0° | 0.0° |
| N1 | C14 | C15 | H26 | 180.0° | 180.0° |
| N1 | C14 | C15 | C16 | 179.8° | 180.0° |
| N1 | C14 | C15 | C17 | 0.5° | 0.0° |
| C14 | N1 | C18 | N2 | 1.1° | 0.6° |
| C14 | N1 | C18 | O8 | 178.9° | 180.0° |
| C14 | N1 | C13 | H4 | 125.7° | 142.9° |
| C14 | C15 | C16 | C17 | 179.7° | 180.0° |
| C14 | C15 | C17 | N2 | 0.9° | 0.1° |
| C15 | C14 | N1 | C18 | 0.6° | 0.3° |
| C14 | C15 | C17 | N3 | 179.5° | 179.9° |
| C14 | C15 | C16 | H27 | 180.0° | 90.0° |
| C14 | C15 | C16 | H29 | 60.0° | 150.0° |
| C14 | C15 | C16 | H28 | 60.0° | 30.0° |
| C16 | C15 | C17 | N2 | 179.4° | 180.0° |
| C16 | C15 | C17 | N3 | 0.8° | 0.1° |
| C16 | C15 | C14 | H26 | 0.2° | 0.1° |
| C15 | C16 | H27 | H29 | 120.0° | 119.9° |
| C15 | C16 | H27 | H28 | 120.0° | 120.1° |
| C15 | C16 | H29 | H28 | 120.0° | 120.1° |
| C15 | C17 | N2 | N3 | 178.7° | 179.9° |
| C15 | C17 | N2 | C18 | 1.4° | 0.3° |
| C15 | C17 | N3 | H31 | 178.7° | 0.1° |
| C15 | C17 | N3 | H30 | 1.3° | 180.0° |
| C17 | C15 | C14 | H26 | 179.5° | 180.0° |
| C17 | C15 | C16 | H27 | 0.3° | 89.9° |
| C17 | C15 | C16 | H29 | 119.7° | 30.0° |
| C17 | C15 | C16 | H28 | 120.3° | 150.1° |
| C17 | N2 | C18 | N1 | 1.5° | 0.6° |
| C17 | N2 | C18 | O8 | 178.5° | 180.0° |
| N2 | C17 | N3 | H31 | 0.0° | 180.0° |
| N2 | C17 | N3 | H30 | 180.0° | 0.1° |
| N2 | C18 | N1 | O8 | 180.0° | 179.4° |
| C18 | N2 | C17 | N3 | 179.9° | 179.8° |
| C18 | N1 | C13 | H4 | 51.8° | 37.3° |
| C18 | N1 | C14 | H26 | 179.4° | 179.8° |
| C17 | N3 | H31 | H30 | 180.0° | 179.9° |
| C12 | C19 | C10 | O9 | 112.9° | 115.9° |
| C12 | C19 | C10 | H5 | 116.7° | 116.2° |
| C12 | C19 | O9 | H5 | 129.4° | 128.1° |
| C12 | C19 | O9 | P1 | 125.5° | 121.4° |
| C19 | C12 | C13 | H4 | 152.8° | 151.2° |
| C10 | C19 | O9 | H5 | 129.7° | 128.6° |
| C10 | C19 | O9 | P1 | 133.6° | 135.2° |
| C19 | C10 | C9 | H23 | 53.3° | 67.4° |
| C19 | C10 | C9 | H22 | 173.7° | 52.6° |
| C19 | C10 | C11 | H25 | 82.7° | 86.8° |
| C19 | C10 | C11 | H24 | 155.5° | 151.1° |
| C10 | C19 | C12 | H3 | 178.3° | 176.9° |
| C19 | O9 | P1 | O10 | 169.3° | 55.0° |
| C19 | O9 | P1 | S1 | 59.9° | 65.0° |
| C19 | O9 | P1 | O11 | 54.0° | 175.0° |
| O9 | C19 | C12 | H3 | 68.3° | 67.9° |
| O9 | P1 | O10 | S1 | 127.0° | 120.0° |
| O9 | P1 | O10 | O11 | 110.6° | 120.0° |
| O9 | P1 | S1 | O11 | 110.6° | 119.9° |
| O9 | P1 | O11 | C20 | 62.0° | 175.0° |
| P1 | O9 | C19 | H5 | 3.9° | 6.6° |
| O9 | P1 | S1 | H32 | 126.1° | 60.0° |
| O10 | P1 | S1 | O11 | 123.4° | 120.0° |
| O10 | P1 | O11 | C20 | 53.0° | 54.9° |
| O10 | P1 | S1 | H32 | 0.0° | 180.0° |
| S1 | P1 | O11 | C20 | 178.6° | 65.1° |
| P1 | O11 | C20 | C21 | 168.3° | 180.0° |
| P1 | O11 | C20 | H34 | 71.9° | 60.0° |
| P1 | O11 | C20 | H33 | 48.4° | 60.1° |
| O11 | P1 | S1 | H32 | 123.4° | 59.9° |
| O11 | C20 | C21 | H34 | 119.8° | 120.1° |
| O11 | C20 | C21 | H33 | 119.9° | 120.0° |
| O11 | C20 | C21 | C22 | 178.3° | 56.1° |
| O11 | C20 | C21 | C24 | 57.2° | 172.6° |
| O11 | C20 | C21 | O19 | 56.5° | 66.9° |
| O11 | C20 | H34 | H33 | 120.5° | 120.0° |
| C20 | C21 | C22 | C24 | 127.9° | 125.9° |
| C20 | C21 | C22 | O19 | 126.9° | 129.2° |
| C20 | C21 | C22 | O12 | 167.5° | 158.0° |
| C20 | C21 | C24 | C23 | 173.6° | 176.8° |
| C20 | C21 | C24 | O19 | 118.7° | 127.9° |
| C20 | C21 | C24 | O13 | 73.9° | 60.8° |
| C20 | C21 | O19 | C34 | 156.8° | 165.3° |
| C21 | C20 | H34 | H33 | 120.4° | 119.9° |
| C20 | C21 | C22 | H36 | 48.6° | 39.1° |
| C20 | C21 | C22 | H35 | 73.6° | 83.0° |
| C20 | C21 | C24 | H7 | 56.1° | 67.1° |
| C21 | C22 | O12 | H36 | 118.9° | 119.0° |
| C21 | C22 | O12 | H35 | 119.0° | 119.0° |
| C21 | C22 | O12 | C23 | 5.4° | 3.3° |
| C22 | C21 | C24 | C23 | 54.2° | 51.1° |
| C22 | C21 | C24 | O19 | 109.1° | 106.4° |
| C22 | C21 | C24 | O13 | 58.4° | 64.9° |
| C22 | C21 | O19 | C34 | 69.6° | 65.4° |
| C22 | C21 | C20 | H34 | 58.5° | 64.0° |
| C22 | C21 | C20 | H33 | 61.8° | 176.0° |
| C21 | C22 | H36 | H35 | 123.0° | 122.1° |
| C22 | C21 | C24 | H7 | 171.6° | 167.1° |
| C22 | O12 | C23 | C24 | 31.0° | 37.8° |
| O12 | C22 | C21 | C24 | 39.6° | 32.1° |
| C22 | O12 | C23 | C34 | 73.7° | 64.0° |
| O12 | C22 | C21 | O19 | 65.6° | 72.7° |
| O12 | C22 | H36 | H35 | 123.0° | 122.0° |
| C22 | O12 | C23 | H6 | 158.4° | 165.7° |
| O12 | C23 | C24 | C34 | 108.3° | 106.1° |
| O12 | C23 | C24 | H6 | 128.4° | 128.6° |
| O12 | C23 | C24 | C21 | 52.8° | 55.1° |
| O12 | C23 | C24 | O13 | 57.6° | 60.9° |
| O12 | C23 | C34 | H6 | 128.9° | 130.9° |
| O12 | C23 | C34 | O19 | 69.9° | 71.1° |
| O12 | C23 | C34 | N7 | 173.5° | 170.0° |
| C23 | O12 | C22 | H36 | 113.5° | 122.3° |
| C23 | O12 | C22 | H35 | 124.4° | 115.7° |
| O12 | C23 | C24 | H7 | 170.3° | 171.2° |
| O12 | C23 | C34 | H11 | 48.2° | 47.9° |
| C23 | C24 | C21 | O13 | 112.6° | 116.0° |
| C23 | C24 | C21 | H7 | 117.4° | 116.1° |
| C23 | C24 | O13 | H7 | 131.6° | 128.1° |
| C23 | C24 | O13 | P2 | 102.8° | 136.3° |
| C24 | C23 | C34 | H6 | 123.3° | 125.2° |
| C24 | C23 | C34 | O19 | 37.9° | 32.8° |
| C23 | C24 | C21 | O19 | 54.9° | 55.3° |
| C24 | C23 | C34 | N7 | 78.7° | 86.2° |
| C24 | C23 | C34 | H11 | 156.0° | 151.8° |
| C21 | C24 | O13 | H7 | 129.4° | 128.2° |
| C21 | C24 | O13 | P2 | 158.1° | 120.0° |
| C21 | C24 | C23 | C34 | 55.5° | 51.0° |
| C24 | C21 | O19 | C34 | 34.7° | 37.2° |
| C24 | C21 | C20 | H34 | 62.6° | 52.5° |
| C24 | C21 | C20 | H33 | 177.1° | 67.5° |
| C24 | C21 | C22 | H36 | 79.4° | 86.8° |
| C24 | C21 | C22 | H35 | 158.5° | 151.1° |
| C21 | C24 | C23 | H6 | 178.8° | 176.3° |
| C24 | O13 | P2 | O14 | 169.6° | 55.0° |
| C24 | O13 | P2 | S2 | 37.1° | 65.0° |
| C24 | O13 | P2 | O15 | 75.3° | 175.0° |
| O13 | C24 | C23 | C34 | 165.9° | 167.1° |
| O13 | C24 | C21 | O19 | 167.5° | 171.3° |
| O13 | C24 | C23 | H6 | 70.8° | 67.7° |
| O13 | P2 | O14 | S2 | 129.1° | 120.0° |
| O13 | P2 | O14 | O15 | 110.3° | 120.0° |
| O13 | P2 | S2 | O15 | 109.9° | 120.0° |
| O13 | P2 | O15 | C25 | 61.1° | 175.0° |
| P2 | O13 | C24 | H7 | 28.8° | 8.2° |
| O13 | P2 | S2 | H37 | 127.9° | 60.0° |
| O14 | P2 | S2 | O15 | 122.3° | 120.0° |
| O14 | P2 | O15 | C25 | 54.1° | 55.0° |
| O14 | P2 | S2 | H37 | 0.0° | 179.9° |
| S2 | P2 | O15 | C25 | 178.0° | 65.0° |
| P2 | O15 | C25 | C26 | 168.7° | 180.0° |
| P2 | O15 | C25 | H39 | 71.2° | 60.0° |
| P2 | O15 | C25 | H38 | 48.5° | 60.0° |
| O15 | P2 | S2 | H37 | 122.3° | 60.0° |
| O15 | C25 | C26 | H39 | 120.1° | 120.0° |
| O15 | C25 | C26 | H38 | 120.1° | 120.0° |
| O15 | C25 | C26 | O16 | 60.1° | 66.4° |
| O15 | C25 | C26 | C29 | 58.5° | 179.5° |
| O15 | C25 | H39 | H38 | 119.6° | 119.9° |
| O15 | C25 | C26 | H8 | 179.7° | 56.4° |
| C25 | C26 | O16 | C29 | 124.9° | 118.5° |
| C25 | C26 | O16 | H8 | 119.1° | 122.8° |
| C25 | C26 | O16 | C27 | 147.6° | 158.6° |
| C25 | C26 | C29 | C28 | 156.8° | 155.6° |
| C25 | C26 | C29 | H8 | 121.8° | 122.9° |
| C25 | C26 | C29 | O17 | 84.8° | 86.3° |
| C26 | C25 | H39 | H38 | 119.6° | 120.0° |
| C25 | C26 | C29 | H10 | 39.5° | 37.4° |
| C26 | O16 | C27 | C28 | 0.3° | 26.5° |
| O16 | C26 | C29 | C28 | 35.4° | 37.0° |
| O16 | C26 | C29 | H8 | 116.7° | 118.5° |
| O16 | C26 | C29 | O17 | 153.7° | 155.2° |
| C26 | O16 | C27 | N4 | 122.9° | 145.9° |
| O16 | C26 | C25 | H39 | 179.8° | 173.6° |
| O16 | C26 | C25 | H38 | 60.1° | 53.6° |
| C26 | O16 | C27 | H9 | 117.6° | 93.0° |
| O16 | C26 | C29 | H10 | 82.0° | 81.1° |
| O16 | C27 | C28 | N4 | 119.1° | 119.4° |
| O16 | C27 | C28 | H9 | 118.9° | 119.6° |
| O16 | C27 | C28 | C29 | 22.0° | 2.0° |
| C27 | O16 | C26 | C29 | 22.7° | 40.1° |
| O16 | C27 | N4 | H9 | 119.9° | 121.2° |
| O16 | C27 | N4 | C30 | 29.2° | 127.2° |
| O16 | C27 | N4 | C33 | 151.7° | 52.6° |
| C27 | O16 | C26 | H8 | 93.3° | 78.6° |
| O16 | C27 | C28 | H41 | 96.9° | 120.7° |
| O16 | C27 | C28 | H40 | 141.0° | 116.6° |
| C27 | C28 | C29 | H41 | 118.9° | 118.7° |
| C27 | C28 | C29 | H40 | 119.0° | 118.7° |
| C27 | C28 | C29 | C26 | 34.4° | 20.9° |
| C27 | C28 | C29 | O17 | 151.9° | 139.0° |
| C28 | C27 | N4 | H9 | 121.6° | 121.0° |
| C28 | C27 | N4 | C30 | 89.3° | 115.0° |
| C28 | C27 | N4 | C33 | 89.9° | 65.2° |
| C27 | C28 | H41 | H40 | 123.0° | 122.6° |
| C27 | C28 | C29 | H10 | 83.0° | 97.3° |
| C28 | C29 | C26 | O17 | 118.3° | 118.2° |
| C28 | C29 | C26 | H10 | 117.4° | 118.2° |
| C28 | C29 | O17 | H10 | 124.3° | 123.7° |
| C29 | C28 | C27 | N4 | 97.1° | 121.4° |
| C28 | C29 | C26 | H8 | 81.3° | 81.5° |
| C29 | C28 | C27 | H9 | 140.9° | 117.6° |
| C29 | C28 | H41 | H40 | 123.0° | 122.6° |
| C28 | C29 | O17 | H42 | 180.0° | 61.5° |
| C26 | C29 | O17 | H10 | 123.5° | 123.6° |
| C29 | C26 | C25 | H39 | 61.6° | 59.5° |
| C29 | C26 | C25 | H38 | 178.6° | 60.6° |
| C26 | C29 | C28 | H41 | 84.5° | 97.8° |
| C26 | C29 | C28 | H40 | 153.4° | 139.6° |
| C26 | C29 | O17 | H42 | 67.8° | 174.2° |
| O17 | C29 | C26 | H8 | 37.0° | 36.7° |
| O17 | C29 | C28 | H41 | 33.0° | 20.4° |
| O17 | C29 | C28 | H40 | 89.1° | 102.3° |
| C27 | N4 | C30 | C33 | 179.1° | 179.8° |
| C27 | N4 | C30 | C31 | 179.6° | 180.0° |
| C27 | N4 | C33 | N5 | 179.7° | 179.7° |
| C27 | N4 | C33 | O18 | 0.7° | 0.0° |
| N4 | C27 | C28 | H41 | 144.0° | 119.9° |
| N4 | C27 | C28 | H40 | 21.9° | 2.7° |
| C27 | N4 | C30 | H43 | 0.4° | 0.0° |
| N4 | C30 | C31 | H43 | 180.0° | 179.9° |
| N4 | C30 | C31 | C32 | 0.2° | 0.1° |
| C30 | N4 | C33 | N5 | 0.5° | 0.5° |
| C30 | N4 | C33 | O18 | 179.9° | 179.7° |
| C30 | N4 | C27 | H9 | 149.1° | 6.0° |
| N4 | C30 | C31 | H44 | 179.8° | 180.0° |
| C30 | C31 | C32 | H44 | 180.0° | 179.9° |
| C30 | C31 | C32 | N5 | 0.1° | 0.1° |
| C31 | C30 | N4 | C33 | 0.5° | 0.2° |
| C30 | C31 | C32 | N6 | 179.8° | 180.0° |
| C31 | C32 | N5 | N6 | 179.9° | 180.0° |
| C31 | C32 | N5 | C33 | 0.1° | 0.2° |
| C32 | C31 | C30 | H43 | 179.8° | 180.0° |
| C31 | C32 | N6 | H45 | 179.9° | 0.1° |
| C31 | C32 | N6 | H46 | 0.1° | 180.0° |
| C32 | N5 | C33 | N4 | 0.4° | 0.5° |
| C32 | N5 | C33 | O18 | 180.0° | 179.7° |
| N5 | C32 | C31 | H44 | 179.9° | 180.0° |
| N5 | C32 | N6 | H45 | 0.0° | 180.0° |
| N5 | C32 | N6 | H46 | 180.0° | 0.0° |
| N5 | C33 | N4 | O18 | 179.6° | 179.8° |
| C33 | N5 | C32 | N6 | 179.8° | 179.7° |
| C33 | N4 | C27 | H9 | 31.8° | 173.7° |
| C33 | N4 | C30 | H43 | 179.5° | 179.7° |
| N6 | C32 | C31 | H44 | 0.2° | 0.1° |
| C32 | N6 | H45 | H46 | 180.0° | 180.0° |
| C23 | C34 | O19 | N7 | 121.5° | 118.8° |
| C23 | C34 | O19 | H11 | 117.1° | 118.9° |
| C23 | C34 | O19 | C21 | 2.0° | 2.4° |
| C23 | C34 | N7 | H11 | 124.7° | 122.0° |
| C23 | C34 | N7 | C35 | 100.0° | 95.0° |
| C23 | C34 | N7 | C39 | 84.1° | 85.0° |
| C34 | C23 | C24 | H7 | 61.9° | 65.0° |
| O19 | C34 | N7 | H11 | 121.8° | 122.4° |
| O19 | C34 | N7 | C35 | 13.4° | 20.6° |
| O19 | C34 | N7 | C39 | 162.5° | 159.4° |
| O19 | C34 | C23 | H6 | 161.1° | 158.0° |
| C21 | O19 | C34 | N7 | 119.5° | 121.2° |
| O19 | C21 | C20 | H34 | 176.3° | 173.0° |
| O19 | C21 | C20 | H33 | 63.4° | 53.1° |
| O19 | C21 | C22 | H36 | 175.5° | 168.3° |
| O19 | C21 | C22 | H35 | 53.3° | 46.3° |
| O19 | C21 | C24 | H7 | 62.5° | 60.8° |
| C21 | O19 | C34 | H11 | 119.1° | 116.5° |
| C34 | N7 | C35 | C39 | 176.6° | 180.0° |
| C34 | N7 | C35 | N8 | 177.9° | 180.0° |
| C34 | N7 | C39 | N11 | 3.0° | 0.3° |
| C34 | N7 | C39 | C36 | 177.7° | 179.8° |
| N7 | C34 | C23 | H6 | 44.5° | 39.1° |
| C34 | N7 | C35 | H47 | 2.1° | 0.3° |
| N7 | C35 | N8 | H47 | 180.0° | 179.8° |
| N7 | C35 | N8 | C36 | 0.8° | 0.2° |
| C35 | N7 | C39 | N11 | 179.6° | 179.7° |
| C35 | N7 | C39 | C36 | 1.2° | 0.2° |
| C35 | N7 | C34 | H11 | 135.2° | 143.0° |
| C35 | N8 | C36 | C37 | 180.0° | 179.9° |
| N8 | C35 | N7 | C39 | 1.3° | 0.0° |
| C35 | N8 | C36 | C39 | 0.0° | 0.3° |
| N8 | C36 | C37 | C39 | 180.0° | 179.6° |
| N8 | C36 | C37 | N9 | 0.1° | 0.4° |
| N8 | C36 | C37 | N10 | 179.8° | 179.5° |
| N8 | C36 | C39 | N11 | 180.0° | 179.6° |
| N8 | C36 | C39 | N7 | 0.7° | 0.3° |
| C36 | N8 | C35 | H47 | 179.2° | 180.0° |
| C36 | C37 | N9 | N10 | 179.9° | 180.0° |
| C36 | C37 | N10 | C38 | 0.3° | 0.0° |
| C37 | C36 | C39 | N11 | 0.0° | 0.1° |
| C37 | C36 | C39 | N7 | 179.2° | 180.0° |
| C36 | C37 | N9 | H48 | 179.9° | 0.0° |
| C36 | C37 | N9 | H49 | 60.1° | 180.0° |
| N9 | C37 | N10 | C38 | 179.8° | 180.0° |
| N9 | C37 | C36 | C39 | 180.0° | 180.0° |
| C37 | N9 | H48 | H49 | 120.0° | 180.0° |
| C37 | N10 | C38 | N11 | 0.3° | 0.0° |
| N10 | C37 | C36 | C39 | 0.1° | 0.0° |
| C37 | N10 | C38 | H50 | 179.7° | 180.0° |
| N10 | C37 | N9 | H48 | 0.0° | 180.0° |
| N10 | C37 | N9 | H49 | 120.0° | 0.0° |
| N10 | C38 | N11 | H50 | 180.0° | 180.0° |
| N10 | C38 | N11 | C39 | 0.1° | 0.1° |
| C38 | N11 | C39 | N7 | 179.1° | 180.0° |
| C38 | N11 | C39 | C36 | 0.0° | 0.1° |
| N11 | C39 | N7 | C36 | 179.3° | 179.9° |
| C39 | N11 | C38 | H50 | 179.9° | 180.0° |
| C39 | N7 | C34 | H11 | 40.7° | 37.0° |
| C39 | N7 | C35 | H47 | 178.7° | 179.8° |
| N | C40 | O20 | N12 | 179.7° | 180.0° |
| N | C40 | N12 | C41 | 0.2° | 0.0° |
| C40 | N | C3 | H | 47.4° | 37.2° |
| C40 | N | C2 | H15 | 179.4° | 180.0° |
| N | C40 | N12 | H51 | 179.8° | 180.0° |
| O20 | C40 | N12 | C41 | 180.0° | 180.0° |
| O20 | C40 | N12 | H51 | 0.0° | 0.0° |
| C40 | N12 | C41 | H51 | 180.0° | 180.0° |
| C40 | N12 | C41 | C1 | 0.1° | 0.0° |
| C40 | N12 | C41 | O21 | 179.9° | 179.9° |
| N12 | C41 | C1 | O21 | 180.0° | 179.9° |
| C41 | C1 | C2 | H15 | 179.6° | 180.0° |
| C41 | C1 | C | H12 | 0.3° | 89.7° |
| C41 | C1 | C | H13 | 119.7° | 30.3° |
| C41 | C1 | C | H14 | 120.3° | 150.3° |
| C1 | C41 | N12 | H51 | 179.9° | 180.0° |
| O21 | C41 | N12 | H51 | 0.0° | 0.1° |
| H1 | C7 | C8 | H2 | 62.4° | 60.9° |
| H1 | C7 | C3 | H | 85.7° | 82.8° |
| H18 | O1 | C5 | H16 | 59.7° | 60.0° |
| H18 | O1 | C5 | H17 | 59.6° | 60.0° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
| H3 | C12 | C13 | H4 | 84.2° | 83.0° |
| H3 | C12 | C19 | H5 | 61.7° | 60.0° |
| H27 | C16 | H29 | H28 | 120.0° | 120.0° |
| H6 | C23 | C24 | H7 | 61.3° | 60.2° |
| H6 | C23 | C34 | H11 | 80.7° | 83.0° |
| H39 | C25 | C26 | H8 | 60.1° | 63.6° |
| H38 | C25 | C26 | H8 | 59.6° | 176.4° |
| H8 | C26 | C29 | H10 | 161.3° | 160.3° |
| H9 | C27 | C28 | H41 | 21.9° | 1.1° |
| H9 | C27 | C28 | H40 | 100.1° | 123.8° |
| H41 | C28 | C29 | H10 | 158.1° | 144.1° |
| H40 | C28 | C29 | H10 | 36.0° | 21.4° |
| H10 | C29 | O17 | H42 | 55.6° | 62.2° |
| H43 | C30 | C31 | H44 | 0.2° | 0.1° |
