PRD_000725
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.49Å | 1.49Å | |
| N1 | H1 | sing | 1.00Å | 1.00Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.54Å | 1.54Å | |
| C1 | H2 | sing | 1.10Å | 1.10Å | |
| C2 | O1 | doub | 1.45Å | 1.45Å | |
| C2 | O2 | sing | 82.55Å | 82.55Å | |
| O2 | H3 | sing | 0.00Å | 0.00Å | |
| C3 | H4 | sing | 1.10Å | 1.10Å | |
| N2 | C4 | sing | 1.47Å | 1.47Å | |
| N2 | H5 | sing | 1.00Å | 1.00Å | |
| C4 | C5 | sing | 1.57Å | 1.57Å | |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | H6 | sing | 1.10Å | 1.10Å | |
| C5 | O3 | doub | 1.24Å | 1.24Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H7 | sing | 1.10Å | 1.10Å | |
| C6 | H8 | sing | 1.10Å | 1.10Å | |
| C7 | N3 | sing | 1.46Å | 1.46Å | |
| C7 | H9 | sing | 1.10Å | 1.10Å | |
| C7 | H10 | sing | 1.10Å | 1.10Å | |
| N3 | H11 | sing | 1.00Å | 1.00Å | |
| N4 | C8 | sing | 1.54Å | 1.54Å | |
| C8 | C9 | sing | 1.54Å | 1.54Å | |
| C8 | C13 | sing | 1.54Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | N5 | sing | 1.47Å | 1.47Å | |
| N5 | O4 | sing | 1.23Å | 1.23Å | |
| N5 | C12 | sing | 1.27Å | 1.27Å | |
| C12 | O5 | doub | 1.22Å | 1.22Å | |
| C13 | O6 | doub | 1.23Å | 1.23Å | |
| N4 | H12 | sing | 1.00Å | 1.00Å | |
| C8 | H13 | sing | 1.10Å | 1.10Å | |
| C9 | H14 | sing | 1.10Å | 1.10Å | |
| C9 | H15 | sing | 1.10Å | 1.10Å | |
| C10 | H16 | sing | 1.10Å | 1.10Å | |
| C10 | H17 | sing | 1.10Å | 1.10Å | |
| C11 | H18 | sing | 1.10Å | 1.10Å | |
| C11 | H19 | sing | 1.10Å | 1.10Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| N6 | C14 | sing | 1.50Å | 1.50Å | |
| N6 | H21 | sing | 1.00Å | 1.00Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H22 | sing | 1.10Å | 1.10Å | |
| C15 | O7 | doub | 1.25Å | 1.25Å | |
| C16 | C17 | sing | 1.54Å | 1.54Å | |
| C16 | H23 | sing | 1.10Å | 1.10Å | |
| C16 | H24 | sing | 1.10Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H25 | sing | 1.10Å | 1.10Å | |
| C17 | H26 | sing | 1.10Å | 1.10Å | |
| C18 | O8 | doub | 1.24Å | 1.24Å | |
| C18 | N7 | sing | 1.33Å | 1.33Å | |
| N7 | H27 | sing | 1.00Å | 1.00Å | |
| N7 | H28 | sing | 1.00Å | 1.00Å | |
| N8 | C19 | sing | 1.46Å | 1.46Å | |
| N8 | H29 | sing | 1.00Å | 1.00Å | |
| C19 | C20 | sing | 1.55Å | 1.55Å | |
| C19 | C21 | sing | 1.55Å | 1.55Å | |
| C19 | H30 | sing | 1.10Å | 1.10Å | |
| C20 | O9 | doub | 1.24Å | 1.24Å | |
| C21 | C22 | sing | 1.57Å | 1.57Å | |
| C21 | H31 | sing | 1.10Å | 1.10Å | |
| C21 | H32 | sing | 1.10Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | H33 | sing | 1.10Å | 1.10Å | |
| C22 | H34 | sing | 1.10Å | 1.10Å | |
| C23 | O10 | doub | 1.22Å | 1.22Å | |
| C23 | N9 | sing | 1.33Å | 1.33Å | |
| N9 | H35 | sing | 1.00Å | 1.00Å | |
| N9 | H36 | sing | 1.00Å | 1.00Å | |
| N10 | C24 | sing | 1.49Å | 1.49Å | |
| C24 | C25 | sing | 1.55Å | 1.55Å | |
| C24 | C29 | sing | 1.53Å | 1.53Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.52Å | 1.52Å | |
| C27 | N11 | sing | 1.46Å | 1.46Å | |
| N11 | O11 | sing | 1.21Å | 1.21Å | |
| N11 | C28 | sing | 1.27Å | 1.27Å | |
| C28 | O12 | doub | 1.22Å | 1.22Å | |
| C29 | O13 | doub | 1.23Å | 1.23Å | |
| N10 | H37 | sing | 1.00Å | 1.00Å | |
| C24 | H38 | sing | 1.10Å | 1.10Å | |
| C25 | H39 | sing | 1.10Å | 1.10Å | |
| C25 | H40 | sing | 1.10Å | 1.10Å | |
| C26 | H41 | sing | 1.10Å | 1.10Å | |
| C26 | H42 | sing | 1.10Å | 1.10Å | |
| C27 | H43 | sing | 1.10Å | 1.10Å | |
| C27 | H44 | sing | 1.10Å | 1.10Å | |
| C28 | H45 | sing | 1.08Å | 1.08Å | |
| N12 | C30 | sing | 1.47Å | 1.47Å | |
| N12 | H46 | sing | 1.00Å | 1.00Å | |
| C30 | C31 | sing | 1.52Å | 1.52Å | |
| C30 | H47 | sing | 1.10Å | 1.10Å | |
| C30 | H48 | sing | 1.10Å | 1.10Å | |
| C31 | O14 | doub | 1.24Å | 1.24Å | |
| C31 | O15 | sing | 1.23Å | 1.23Å | |
| O15 | H49 | sing | 0.95Å | 0.95Å | |
| O16 | C32 | doub | 1.27Å | 1.27Å | |
| C32 | O17 | sing | 1.27Å | 1.27Å | |
| C32 | C33 | sing | 1.52Å | 1.52Å | |
| C33 | C34 | sing | 1.54Å | 1.54Å | |
| C34 | C35 | sing | 1.40Å | 1.40Å | |
| C35 | O18 | doub | 1.23Å | 1.23Å | |
| C35 | N13 | sing | 1.33Å | 1.33Å | |
| N13 | C36 | sing | 1.44Å | 1.44Å | |
| C36 | C37 | doub | 1.41Å | 1.41Å | Aromatic |
| C36 | C46 | sing | 1.41Å | 1.41Å | Aromatic |
| C37 | C38 | sing | 1.41Å | 1.41Å | Aromatic |
| C38 | C39 | sing | 1.41Å | 1.41Å | Aromatic |
| C38 | C43 | doub | 1.40Å | 1.40Å | Aromatic |
| C39 | C40 | doub | 1.42Å | 1.42Å | Aromatic |
| C40 | O19 | sing | 1.36Å | 1.36Å | |
| C40 | C41 | sing | 1.38Å | 1.38Å | Aromatic |
| C41 | O20 | sing | 1.38Å | 1.38Å | |
| C41 | C42 | doub | 1.40Å | 1.40Å | Aromatic |
| C42 | C43 | sing | 1.41Å | 1.41Å | Aromatic |
| C43 | N14 | sing | 1.36Å | 1.36Å | Aromatic |
| N14 | C44 | sing | 1.47Å | 1.47Å | |
| N14 | C46 | doub | 1.37Å | 1.37Å | Aromatic |
| C44 | C45 | sing | 1.54Å | 1.54Å | |
| C44 | C48 | sing | 1.52Å | 1.52Å | |
| C45 | O21 | doub | 1.23Å | 1.23Å | |
| C46 | N15 | sing | 1.36Å | 1.36Å | |
| N15 | C47 | sing | 1.44Å | 1.44Å | |
| C47 | C48 | sing | 1.53Å | 1.53Å | |
| O17 | H50 | sing | 0.95Å | 0.95Å | |
| C33 | H51 | sing | 1.10Å | 1.10Å | |
| C33 | H52 | sing | 1.10Å | 1.10Å | |
| C34 | H53 | sing | 1.10Å | 1.10Å | |
| C34 | H54 | sing | 1.10Å | 1.10Å | |
| N13 | H55 | sing | 1.00Å | 1.00Å | |
| C37 | H56 | sing | 1.08Å | 1.08Å | |
| C39 | H57 | sing | 1.08Å | 1.08Å | |
| C42 | H58 | sing | 1.08Å | 1.08Å | |
| C44 | H59 | sing | 1.10Å | 1.10Å | |
| C48 | H60 | sing | 1.10Å | 1.10Å | |
| C48 | H61 | sing | 1.10Å | 1.10Å | |
| N15 | H62 | sing | 1.00Å | 1.00Å | |
| C47 | H63 | sing | 1.10Å | 1.10Å | |
| C47 | H64 | sing | 1.10Å | 1.10Å | |
| C3 | N2 | sing | 1.35Å | 1.35Å | |
| C3 | N3 | sing | 1.27Å | 1.27Å | |
| C5 | N4 | sing | 1.30Å | 1.30Å | |
| C13 | N6 | sing | 1.34Å | 1.34Å | |
| C15 | N8 | sing | 1.33Å | 1.33Å | |
| C20 | N10 | sing | 1.34Å | 1.34Å | |
| C29 | N12 | sing | 1.34Å | 1.34Å | |
| N1 | C45 | sing | 1.28Å | 1.28Å | |
| O11 | FE1 | sing | 2.01Å | 2.01Å | |
| O12 | FE1 | sing | 2.04Å | 2.04Å | |
| O5 | FE1 | sing | 2.03Å | 2.03Å | |
| O4 | FE1 | sing | 2.04Å | 2.04Å | |
| O19 | FE1 | sing | 2.05Å | 2.05Å | |
| O20 | FE1 | sing | 2.05Å | 2.05Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 114.3° | 114.4° |
| N1 | C1 | C2 | 101.9° | 101.9° |
| N1 | C1 | C3 | 125.1° | 125.1° |
| N1 | C1 | H2 | 106.7° | 106.7° |
| C1 | N1 | C45 | 131.3° | 131.3° |
| H1 | N1 | C45 | 114.4° | 114.3° |
| C2 | C1 | C3 | 109.4° | 109.4° |
| C2 | C1 | H2 | 106.4° | 106.4° |
| C1 | C2 | O1 | 105.5° | 105.5° |
| C1 | C2 | O2 | 55.7° | 55.7° |
| C3 | C1 | H2 | 106.2° | 106.2° |
| C1 | C3 | H4 | 90.1° | 90.1° |
| C1 | C3 | N2 | 119.6° | 119.6° |
| C1 | C3 | N3 | 123.6° | 123.6° |
| O1 | C2 | O2 | 160.3° | 160.3° |
| C2 | O2 | H3 | 90.0° | 90.0° |
| H4 | C3 | N2 | 90.0° | 90.0° |
| H4 | C3 | N3 | 90.1° | 90.1° |
| C4 | N2 | H5 | 106.8° | 106.8° |
| N2 | C4 | C5 | 115.4° | 115.4° |
| N2 | C4 | C6 | 110.1° | 110.1° |
| N2 | C4 | H6 | 104.5° | 104.5° |
| C4 | N2 | C3 | 120.1° | 120.1° |
| H5 | N2 | C3 | 106.7° | 106.7° |
| C5 | C4 | C6 | 117.4° | 117.4° |
| C5 | C4 | H6 | 103.6° | 103.6° |
| C4 | C5 | O3 | 113.4° | 113.4° |
| C4 | C5 | N4 | 140.2° | 140.2° |
| C6 | C4 | H6 | 104.0° | 104.0° |
| C4 | C6 | C7 | 108.3° | 108.3° |
| C4 | C6 | H7 | 109.8° | 109.8° |
| C4 | C6 | H8 | 109.8° | 109.8° |
| O3 | C5 | N4 | 99.3° | 99.3° |
| C7 | C6 | H7 | 109.8° | 109.8° |
| C7 | C6 | H8 | 109.8° | 109.8° |
| C6 | C7 | N3 | 103.3° | 103.3° |
| C6 | C7 | H9 | 111.0° | 111.0° |
| C6 | C7 | H10 | 111.0° | 111.0° |
| H7 | C6 | H8 | 109.4° | 109.4° |
| N3 | C7 | H9 | 111.0° | 111.0° |
| N3 | C7 | H10 | 111.0° | 111.0° |
| C7 | N3 | H11 | 105.4° | 105.4° |
| C7 | N3 | C3 | 125.3° | 125.3° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | N3 | C3 | 105.4° | 105.4° |
| N4 | C8 | C9 | 109.9° | 109.9° |
| N4 | C8 | C13 | 111.7° | 111.7° |
| C8 | N4 | H12 | 114.6° | 114.6° |
| N4 | C8 | H13 | 105.9° | 105.8° |
| C8 | N4 | C5 | 130.8° | 130.8° |
| C9 | C8 | C13 | 116.7° | 116.7° |
| C8 | C9 | C10 | 111.2° | 111.2° |
| C9 | C8 | H13 | 105.9° | 105.9° |
| C8 | C9 | H14 | 109.0° | 109.0° |
| C8 | C9 | H15 | 109.0° | 109.0° |
| C8 | C13 | O6 | 118.3° | 118.3° |
| C13 | C8 | H13 | 105.9° | 105.9° |
| C8 | C13 | N6 | 121.1° | 121.1° |
| C9 | C10 | C11 | 115.9° | 115.9° |
| C10 | C9 | H14 | 109.0° | 109.0° |
| C10 | C9 | H15 | 109.0° | 109.0° |
| C9 | C10 | H16 | 107.8° | 107.8° |
| C9 | C10 | H17 | 107.8° | 107.8° |
| C10 | C11 | N5 | 111.2° | 111.2° |
| C11 | C10 | H16 | 107.8° | 107.8° |
| C11 | C10 | H17 | 107.8° | 107.8° |
| C10 | C11 | H18 | 109.0° | 109.0° |
| C10 | C11 | H19 | 109.1° | 109.1° |
| C11 | N5 | O4 | 122.4° | 122.4° |
| C11 | N5 | C12 | 118.6° | 118.6° |
| N5 | C11 | H18 | 109.0° | 109.0° |
| N5 | C11 | H19 | 109.0° | 109.0° |
| O4 | N5 | C12 | 119.1° | 119.1° |
| N5 | O4 | FE1 | 107.1° | 107.1° |
| N5 | C12 | O5 | 122.0° | 122.0° |
| N5 | C12 | H20 | 119.0° | 119.0° |
| O5 | C12 | H20 | 119.0° | 119.0° |
| C12 | O5 | FE1 | 106.0° | 106.0° |
| O6 | C13 | N6 | 120.6° | 120.6° |
| H12 | N4 | C5 | 114.6° | 114.6° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.4° | 109.4° |
| C14 | N6 | H21 | 119.9° | 119.9° |
| N6 | C14 | C15 | 115.6° | 115.6° |
| N6 | C14 | C16 | 114.1° | 114.1° |
| N6 | C14 | H22 | 106.1° | 106.1° |
| C14 | N6 | C13 | 120.3° | 120.3° |
| H21 | N6 | C13 | 119.9° | 119.8° |
| C15 | C14 | C16 | 108.7° | 108.7° |
| C15 | C14 | H22 | 105.7° | 105.7° |
| C14 | C15 | O7 | 121.0° | 121.0° |
| C14 | C15 | N8 | 115.6° | 115.6° |
| C16 | C14 | H22 | 105.8° | 105.8° |
| C14 | C16 | C17 | 111.7° | 111.7° |
| C14 | C16 | H23 | 108.9° | 108.9° |
| C14 | C16 | H24 | 108.9° | 108.9° |
| O7 | C15 | N8 | 123.4° | 123.4° |
| C17 | C16 | H23 | 108.9° | 108.9° |
| C17 | C16 | H24 | 108.9° | 108.9° |
| C16 | C17 | C18 | 115.6° | 115.6° |
| C16 | C17 | H25 | 107.9° | 107.9° |
| C16 | C17 | H26 | 107.9° | 107.9° |
| H23 | C16 | H24 | 109.5° | 109.4° |
| C18 | C17 | H25 | 107.9° | 107.9° |
| C18 | C17 | H26 | 107.9° | 107.9° |
| C17 | C18 | O8 | 121.4° | 121.4° |
| C17 | C18 | N7 | 116.0° | 116.0° |
| H25 | C17 | H26 | 109.5° | 109.5° |
| O8 | C18 | N7 | 122.5° | 122.5° |
| C18 | N7 | H27 | 120.0° | 120.0° |
| C18 | N7 | H28 | 120.0° | 120.0° |
| H27 | N7 | H28 | 120.0° | 120.0° |
| C19 | N8 | H29 | 118.9° | 118.9° |
| N8 | C19 | C20 | 114.3° | 114.3° |
| N8 | C19 | C21 | 109.9° | 109.9° |
| N8 | C19 | H30 | 106.6° | 106.7° |
| C19 | N8 | C15 | 122.3° | 122.3° |
| H29 | N8 | C15 | 118.9° | 118.9° |
| C20 | C19 | C21 | 113.8° | 113.8° |
| C20 | C19 | H30 | 105.7° | 105.7° |
| C19 | C20 | O9 | 120.0° | 120.0° |
| C19 | C20 | N10 | 116.5° | 116.5° |
| C21 | C19 | H30 | 105.7° | 105.7° |
| C19 | C21 | C22 | 112.5° | 112.5° |
| C19 | C21 | H31 | 108.7° | 108.7° |
| C19 | C21 | H32 | 108.7° | 108.7° |
| O9 | C20 | N10 | 123.4° | 123.4° |
| C22 | C21 | H31 | 108.7° | 108.7° |
| C22 | C21 | H32 | 108.7° | 108.7° |
| C21 | C22 | C23 | 114.6° | 114.6° |
| C21 | C22 | H33 | 108.2° | 108.2° |
| C21 | C22 | H34 | 108.2° | 108.2° |
| H31 | C21 | H32 | 109.5° | 109.5° |
| C23 | C22 | H33 | 108.2° | 108.2° |
| C23 | C22 | H34 | 108.2° | 108.2° |
| C22 | C23 | O10 | 120.1° | 120.1° |
| C22 | C23 | N9 | 117.3° | 117.3° |
| H33 | C22 | H34 | 109.5° | 109.5° |
| O10 | C23 | N9 | 122.6° | 122.6° |
| C23 | N9 | H35 | 120.0° | 120.0° |
| C23 | N9 | H36 | 120.0° | 120.0° |
| H35 | N9 | H36 | 120.0° | 120.0° |
| N10 | C24 | C25 | 111.0° | 111.0° |
| N10 | C24 | C29 | 115.4° | 115.4° |
| C24 | N10 | H37 | 117.9° | 117.9° |
| N10 | C24 | H38 | 105.8° | 105.8° |
| C24 | N10 | C20 | 124.1° | 124.1° |
| C25 | C24 | C29 | 113.0° | 113.0° |
| C24 | C25 | C26 | 115.2° | 115.2° |
| C25 | C24 | H38 | 105.3° | 105.3° |
| C24 | C25 | H39 | 108.0° | 108.0° |
| C24 | C25 | H40 | 108.0° | 108.0° |
| C24 | C29 | O13 | 120.8° | 120.8° |
| C29 | C24 | H38 | 105.4° | 105.4° |
| C24 | C29 | N12 | 115.8° | 115.8° |
| C25 | C26 | C27 | 107.8° | 107.8° |
| C26 | C25 | H39 | 108.0° | 108.0° |
| C26 | C25 | H40 | 108.0° | 108.0° |
| C25 | C26 | H41 | 109.9° | 109.9° |
| C25 | C26 | H42 | 109.9° | 109.9° |
| C26 | C27 | N11 | 109.1° | 109.1° |
| C27 | C26 | H41 | 109.9° | 109.9° |
| C27 | C26 | H42 | 109.9° | 109.9° |
| C26 | C27 | H43 | 109.6° | 109.6° |
| C26 | C27 | H44 | 109.5° | 109.5° |
| C27 | N11 | O11 | 118.1° | 118.1° |
| C27 | N11 | C28 | 119.7° | 119.7° |
| N11 | C27 | H43 | 109.6° | 109.6° |
| N11 | C27 | H44 | 109.6° | 109.6° |
| O11 | N11 | C28 | 122.2° | 122.2° |
| N11 | O11 | FE1 | 107.5° | 107.5° |
| N11 | C28 | O12 | 124.6° | 124.6° |
| N11 | C28 | H45 | 117.7° | 117.7° |
| O12 | C28 | H45 | 117.7° | 117.7° |
| C28 | O12 | FE1 | 105.2° | 105.2° |
| O13 | C29 | N12 | 123.4° | 123.4° |
| H37 | N10 | C20 | 118.0° | 118.0° |
| H39 | C25 | H40 | 109.5° | 109.5° |
| H41 | C26 | H42 | 109.5° | 109.5° |
| H43 | C27 | H44 | 109.5° | 109.5° |
| C30 | N12 | H46 | 117.8° | 117.8° |
| N12 | C30 | C31 | 110.4° | 110.4° |
| N12 | C30 | H47 | 109.2° | 109.2° |
| N12 | C30 | H48 | 109.2° | 109.2° |
| C30 | N12 | C29 | 124.4° | 124.4° |
| H46 | N12 | C29 | 117.8° | 117.8° |
| C31 | C30 | H47 | 109.2° | 109.2° |
| C31 | C30 | H48 | 109.2° | 109.2° |
| C30 | C31 | O14 | 121.5° | 121.5° |
| C30 | C31 | O15 | 121.3° | 121.3° |
| H47 | C30 | H48 | 109.5° | 109.4° |
| O14 | C31 | O15 | 117.2° | 117.2° |
| C31 | O15 | H49 | 109.5° | 109.5° |
| O16 | C32 | O17 | 125.2° | 125.2° |
| O16 | C32 | C33 | 118.5° | 118.5° |
| O17 | C32 | C33 | 116.3° | 116.3° |
| C32 | O17 | H50 | 109.5° | 109.5° |
| C32 | C33 | C34 | 115.6° | 115.6° |
| C32 | C33 | H51 | 107.9° | 107.9° |
| C32 | C33 | H52 | 107.9° | 107.9° |
| C33 | C34 | C35 | 104.9° | 104.9° |
| C34 | C33 | H51 | 107.9° | 107.9° |
| C34 | C33 | H52 | 107.9° | 107.9° |
| C33 | C34 | H53 | 110.6° | 110.6° |
| C33 | C34 | H54 | 110.6° | 110.6° |
| C34 | C35 | O18 | 121.9° | 121.9° |
| C34 | C35 | N13 | 111.3° | 111.3° |
| C35 | C34 | H53 | 110.6° | 110.6° |
| C35 | C34 | H54 | 110.6° | 110.6° |
| O18 | C35 | N13 | 124.9° | 124.9° |
| C35 | N13 | C36 | 127.2° | 127.2° |
| C35 | N13 | H55 | 116.4° | 116.4° |
| N13 | C36 | C37 | 122.8° | 122.8° |
| N13 | C36 | C46 | 120.0° | 120.0° |
| C36 | N13 | H55 | 116.4° | 116.4° |
| C37 | C36 | C46 | 117.1° | 117.1° |
| C36 | C37 | C38 | 120.4° | 120.4° |
| C36 | C37 | H56 | 119.8° | 119.8° |
| C36 | C46 | N14 | 121.6° | 121.6° |
| C36 | C46 | N15 | 117.6° | 117.6° |
| C37 | C38 | C39 | 122.2° | 122.2° |
| C37 | C38 | C43 | 119.6° | 119.6° |
| C38 | C37 | H56 | 119.8° | 119.8° |
| C39 | C38 | C43 | 118.2° | 118.2° |
| C38 | C39 | C40 | 121.4° | 121.4° |
| C38 | C39 | H57 | 119.3° | 119.3° |
| C38 | C43 | C42 | 119.8° | 119.8° |
| C38 | C43 | N14 | 119.7° | 119.7° |
| C39 | C40 | O19 | 123.2° | 123.2° |
| C39 | C40 | C41 | 120.3° | 120.3° |
| C40 | C39 | H57 | 119.3° | 119.3° |
| O19 | C40 | C41 | 116.5° | 116.5° |
| C40 | O19 | FE1 | 113.2° | 113.2° |
| C40 | C41 | O20 | 118.2° | 118.2° |
| C40 | C41 | C42 | 118.6° | 118.6° |
| O20 | C41 | C42 | 123.2° | 123.2° |
| C41 | O20 | FE1 | 111.7° | 111.7° |
| C41 | C42 | C43 | 121.8° | 121.8° |
| C41 | C42 | H58 | 119.1° | 119.1° |
| C42 | C43 | N14 | 120.5° | 120.5° |
| C43 | C42 | H58 | 119.1° | 119.1° |
| C43 | N14 | C44 | 117.9° | 117.9° |
| C43 | N14 | C46 | 121.5° | 121.5° |
| C44 | N14 | C46 | 120.5° | 120.5° |
| N14 | C44 | C45 | 107.9° | 107.9° |
| N14 | C44 | C48 | 108.7° | 108.7° |
| N14 | C44 | H59 | 108.6° | 108.6° |
| N14 | C46 | N15 | 120.8° | 120.8° |
| C45 | C44 | C48 | 115.8° | 115.8° |
| C44 | C45 | O21 | 117.0° | 117.0° |
| C45 | C44 | H59 | 107.8° | 107.8° |
| C44 | C45 | N1 | 129.0° | 129.0° |
| C44 | C48 | C47 | 118.1° | 118.1° |
| C48 | C44 | H59 | 107.9° | 107.9° |
| C44 | C48 | H60 | 107.3° | 107.3° |
| C44 | C48 | H61 | 107.3° | 107.3° |
| O21 | C45 | N1 | 113.9° | 113.9° |
| C46 | N15 | C47 | 125.2° | 125.2° |
| C46 | N15 | H62 | 117.4° | 117.4° |
| N15 | C47 | C48 | 109.7° | 109.7° |
| C47 | N15 | H62 | 117.4° | 117.4° |
| N15 | C47 | H63 | 109.4° | 109.4° |
| N15 | C47 | H64 | 109.4° | 109.4° |
| C47 | C48 | H60 | 107.3° | 107.3° |
| C47 | C48 | H61 | 107.3° | 107.3° |
| C48 | C47 | H63 | 109.4° | 109.4° |
| C48 | C47 | H64 | 109.4° | 109.4° |
| H51 | C33 | H52 | 109.5° | 109.5° |
| H53 | C34 | H54 | 109.5° | 109.5° |
| H60 | C48 | H61 | 109.5° | 109.5° |
| H63 | C47 | H64 | 109.5° | 109.5° |
| N2 | C3 | N3 | 116.8° | 116.8° |
| O11 | FE1 | O12 | 80.1° | 80.1° |
| O11 | FE1 | O5 | 89.7° | 89.7° |
| O11 | FE1 | O4 | 110.0° | 110.0° |
| O11 | FE1 | O19 | 147.1° | 147.1° |
| O11 | FE1 | O20 | 90.1° | 90.1° |
| O12 | FE1 | O5 | 88.0° | 88.0° |
| O12 | FE1 | O4 | 160.9° | 160.9° |
| O12 | FE1 | O19 | 70.9° | 70.9° |
| O12 | FE1 | O20 | 100.4° | 100.4° |
| O5 | FE1 | O4 | 76.2° | 76.2° |
| O5 | FE1 | O19 | 104.2° | 104.2° |
| O5 | FE1 | O20 | 171.5° | 171.5° |
| O4 | FE1 | O19 | 102.3° | 102.3° |
| O4 | FE1 | O20 | 95.9° | 95.9° |
| O19 | FE1 | O20 | 80.4° | 80.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C45 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 134.1° | 134.1° |
| N1 | C1 | C2 | H2 | 111.6° | 111.6° |
| N1 | C1 | C3 | H2 | 124.8° | 124.8° |
| N1 | C1 | C2 | O1 | 85.0° | 85.0° |
| N1 | C1 | C2 | O2 | 101.5° | 101.5° |
| N1 | C1 | C3 | H4 | 91.7° | 91.7° |
| C1 | N1 | C45 | C44 | 116.6° | 116.6° |
| C1 | N1 | C45 | O21 | 64.5° | 64.5° |
| N1 | C1 | C3 | N2 | 178.2° | 178.2° |
| N1 | C1 | C3 | N3 | 1.6° | 1.6° |
| H1 | N1 | C1 | C2 | 59.0° | 59.1° |
| H1 | N1 | C1 | C3 | 176.8° | 176.8° |
| H1 | N1 | C1 | H2 | 52.3° | 52.3° |
| H1 | N1 | C45 | C44 | 63.4° | 63.4° |
| H1 | N1 | C45 | O21 | 115.5° | 115.5° |
| C2 | C1 | C3 | H2 | 114.4° | 114.4° |
| C1 | C2 | O1 | O2 | 16.2° | 16.2° |
| C1 | C2 | O2 | H3 | 90.0° | 90.0° |
| C2 | C1 | C3 | H4 | 29.2° | 29.2° |
| C2 | C1 | C3 | N2 | 60.9° | 60.9° |
| C2 | C1 | C3 | N3 | 119.3° | 119.3° |
| C2 | C1 | N1 | C45 | 121.0° | 121.0° |
| C3 | C1 | C2 | O1 | 140.9° | 140.9° |
| C3 | C1 | C2 | O2 | 32.6° | 32.6° |
| C1 | C3 | H4 | N2 | 119.6° | 119.6° |
| C1 | C3 | H4 | N3 | 123.6° | 123.6° |
| C1 | C3 | N2 | C4 | 144.5° | 144.5° |
| C1 | C3 | N2 | H5 | 94.0° | 94.0° |
| C1 | C3 | N3 | C7 | 166.9° | 166.9° |
| C1 | C3 | N3 | H11 | 44.8° | 44.8° |
| C1 | C3 | N2 | N3 | 179.8° | 179.8° |
| C3 | C1 | N1 | C45 | 3.2° | 3.2° |
| H2 | C1 | C2 | O1 | 26.6° | 26.6° |
| H2 | C1 | C2 | O2 | 146.9° | 146.9° |
| H2 | C1 | C3 | H4 | 143.6° | 143.6° |
| H2 | C1 | C3 | N2 | 53.5° | 53.5° |
| H2 | C1 | C3 | N3 | 126.3° | 126.3° |
| H2 | C1 | N1 | C45 | 127.7° | 127.7° |
| O1 | C2 | O2 | H3 | 90.0° | 90.0° |
| H4 | C3 | N2 | C4 | 54.4° | 54.4° |
| H4 | C3 | N2 | H5 | 175.9° | 175.9° |
| H4 | C3 | N3 | C7 | 76.8° | 76.8° |
| H4 | C3 | N3 | H11 | 45.3° | 45.3° |
| H4 | C3 | N2 | N3 | 90.1° | 90.1° |
| C4 | N2 | H5 | C3 | 129.6° | 129.6° |
| N2 | C4 | C5 | C6 | 132.4° | 132.4° |
| N2 | C4 | C5 | H6 | 113.7° | 113.7° |
| N2 | C4 | C6 | H6 | 111.5° | 111.5° |
| N2 | C4 | C5 | O3 | 75.0° | 75.0° |
| N2 | C4 | C6 | C7 | 44.6° | 44.6° |
| N2 | C4 | C6 | H7 | 75.3° | 75.3° |
| N2 | C4 | C6 | H8 | 164.4° | 164.4° |
| C4 | N2 | C3 | N3 | 35.6° | 35.6° |
| N2 | C4 | C5 | N4 | 142.5° | 142.5° |
| H5 | N2 | C4 | C5 | 107.0° | 107.0° |
| H5 | N2 | C4 | C6 | 117.2° | 117.2° |
| H5 | N2 | C4 | H6 | 6.1° | 6.1° |
| H5 | N2 | C3 | N3 | 85.9° | 85.9° |
| C5 | C4 | C6 | H6 | 113.7° | 113.7° |
| C4 | C5 | O3 | N4 | 156.8° | 156.8° |
| C5 | C4 | C6 | C7 | 179.4° | 179.4° |
| C5 | C4 | C6 | H7 | 59.5° | 59.5° |
| C5 | C4 | C6 | H8 | 60.8° | 60.8° |
| C4 | C5 | N4 | C8 | 109.6° | 109.6° |
| C4 | C5 | N4 | H12 | 70.4° | 70.4° |
| C5 | C4 | N2 | C3 | 131.5° | 131.5° |
| C6 | C4 | C5 | O3 | 57.4° | 57.4° |
| C4 | C6 | C7 | H7 | 119.8° | 119.8° |
| C4 | C6 | C7 | H8 | 119.8° | 119.8° |
| C4 | C6 | H7 | H8 | 120.5° | 120.5° |
| C4 | C6 | C7 | N3 | 61.6° | 61.6° |
| C4 | C6 | C7 | H9 | 179.4° | 179.4° |
| C4 | C6 | C7 | H10 | 57.4° | 57.4° |
| C6 | C4 | N2 | C3 | 4.3° | 4.3° |
| C6 | C4 | C5 | N4 | 85.1° | 85.1° |
| H6 | C4 | C5 | O3 | 171.3° | 171.3° |
| H6 | C4 | C6 | C7 | 66.9° | 66.9° |
| H6 | C4 | C6 | H7 | 173.2° | 173.2° |
| H6 | C4 | C6 | H8 | 52.9° | 52.9° |
| H6 | C4 | N2 | C3 | 115.4° | 115.4° |
| H6 | C4 | C5 | N4 | 28.8° | 28.8° |
| O3 | C5 | N4 | C8 | 35.9° | 35.9° |
| O3 | C5 | N4 | H12 | 144.1° | 144.1° |
| C7 | C6 | H7 | H8 | 120.6° | 120.6° |
| C6 | C7 | N3 | H9 | 119.0° | 119.0° |
| C6 | C7 | N3 | H10 | 119.0° | 119.0° |
| C6 | C7 | H9 | H10 | 122.9° | 122.9° |
| C6 | C7 | N3 | H11 | 86.6° | 86.6° |
| C6 | C7 | N3 | C3 | 35.5° | 35.5° |
| H7 | C6 | C7 | N3 | 58.2° | 58.2° |
| H7 | C6 | C7 | H9 | 60.8° | 60.8° |
| H7 | C6 | C7 | H10 | 177.2° | 177.2° |
| H8 | C6 | C7 | N3 | 178.6° | 178.6° |
| H8 | C6 | C7 | H9 | 59.6° | 59.6° |
| H8 | C6 | C7 | H10 | 62.4° | 62.4° |
| N3 | C7 | H9 | H10 | 122.9° | 122.9° |
| C7 | N3 | H11 | C3 | 134.2° | 134.2° |
| C7 | N3 | C3 | N2 | 13.3° | 13.3° |
| H9 | C7 | N3 | H11 | 32.4° | 32.4° |
| H9 | C7 | N3 | C3 | 154.5° | 154.5° |
| H10 | C7 | N3 | H11 | 154.3° | 154.3° |
| H10 | C7 | N3 | C3 | 83.5° | 83.5° |
| H11 | N3 | C3 | N2 | 135.4° | 135.4° |
| N4 | C8 | C9 | C13 | 128.6° | 128.6° |
| N4 | C8 | C9 | H13 | 113.9° | 113.9° |
| N4 | C8 | C13 | H13 | 114.8° | 114.8° |
| N4 | C8 | C9 | C10 | 50.8° | 50.8° |
| N4 | C8 | C13 | O6 | 4.4° | 4.4° |
| C8 | N4 | H12 | C5 | 180.0° | 180.0° |
| N4 | C8 | C9 | H14 | 69.5° | 69.5° |
| N4 | C8 | C9 | H15 | 171.0° | 171.0° |
| N4 | C8 | C13 | N6 | 176.7° | 176.7° |
| C9 | C8 | C13 | H13 | 117.5° | 117.5° |
| C8 | C9 | C10 | H14 | 120.3° | 120.3° |
| C8 | C9 | C10 | H15 | 120.3° | 120.3° |
| C8 | C9 | C10 | C11 | 152.4° | 152.4° |
| C9 | C8 | C13 | O6 | 132.1° | 132.1° |
| C9 | C8 | N4 | H12 | 134.1° | 134.1° |
| C8 | C9 | H14 | H15 | 119.2° | 119.2° |
| C8 | C9 | C10 | H16 | 31.5° | 31.5° |
| C8 | C9 | C10 | H17 | 86.6° | 86.6° |
| C9 | C8 | N4 | C5 | 45.9° | 45.9° |
| C9 | C8 | C13 | N6 | 49.0° | 49.0° |
| C13 | C8 | C9 | C10 | 179.4° | 179.4° |
| C8 | C13 | O6 | N6 | 178.9° | 178.9° |
| C13 | C8 | N4 | H12 | 94.7° | 94.7° |
| C13 | C8 | C9 | H14 | 59.1° | 59.1° |
| C13 | C8 | C9 | H15 | 60.4° | 60.4° |
| C8 | C13 | N6 | C14 | 175.9° | 175.9° |
| C8 | C13 | N6 | H21 | 4.2° | 4.1° |
| C13 | C8 | N4 | C5 | 85.3° | 85.3° |
| C9 | C10 | C11 | H16 | 120.9° | 120.9° |
| C9 | C10 | C11 | H17 | 120.9° | 120.9° |
| C9 | C10 | C11 | N5 | 81.9° | 81.9° |
| C10 | C9 | C8 | H13 | 63.2° | 63.1° |
| C10 | C9 | H14 | H15 | 119.2° | 119.2° |
| C9 | C10 | H16 | H17 | 117.1° | 117.1° |
| C9 | C10 | C11 | H18 | 38.3° | 38.3° |
| C9 | C10 | C11 | H19 | 157.8° | 157.8° |
| C10 | C11 | N5 | H18 | 120.3° | 120.3° |
| C10 | C11 | N5 | H19 | 120.3° | 120.3° |
| C10 | C11 | N5 | O4 | 32.4° | 32.4° |
| C10 | C11 | N5 | C12 | 147.7° | 147.7° |
| C11 | C10 | C9 | H14 | 87.3° | 87.3° |
| C11 | C10 | C9 | H15 | 32.1° | 32.1° |
| C11 | C10 | H16 | H17 | 117.1° | 117.1° |
| C10 | C11 | H18 | H19 | 119.2° | 119.2° |
| C11 | N5 | O4 | C12 | 179.9° | 179.9° |
| C11 | N5 | C12 | O5 | 179.4° | 179.4° |
| N5 | C11 | C10 | H16 | 157.2° | 157.2° |
| N5 | C11 | C10 | H17 | 39.0° | 39.0° |
| N5 | C11 | H18 | H19 | 119.2° | 119.2° |
| C11 | N5 | C12 | H20 | 0.5° | 0.5° |
| C11 | N5 | O4 | FE1 | 156.9° | 156.9° |
| O4 | N5 | C12 | O5 | 0.7° | 0.7° |
| O4 | N5 | C11 | H18 | 152.7° | 152.7° |
| O4 | N5 | C11 | H19 | 87.9° | 87.9° |
| O4 | N5 | C12 | H20 | 179.4° | 179.4° |
| N5 | O4 | FE1 | O11 | 59.1° | 59.1° |
| N5 | O4 | FE1 | O12 | 60.3° | 60.3° |
| N5 | O4 | FE1 | O5 | 25.5° | 25.5° |
| N5 | O4 | FE1 | O19 | 127.3° | 127.3° |
| N5 | O4 | FE1 | O20 | 151.3° | 151.3° |
| N5 | C12 | O5 | H20 | 180.0° | 180.0° |
| C12 | N5 | C11 | H18 | 27.5° | 27.5° |
| C12 | N5 | C11 | H19 | 92.0° | 92.0° |
| N5 | C12 | O5 | FE1 | 22.2° | 22.2° |
| C12 | N5 | O4 | FE1 | 23.3° | 23.3° |
| C12 | O5 | FE1 | O11 | 86.1° | 86.1° |
| C12 | O5 | FE1 | O12 | 166.2° | 166.2° |
| C12 | O5 | FE1 | O4 | 24.6° | 24.6° |
| C12 | O5 | FE1 | O19 | 124.1° | 124.1° |
| C12 | O5 | FE1 | O20 | 2.5° | 2.5° |
| O6 | C13 | C8 | H13 | 110.4° | 110.3° |
| O6 | C13 | N6 | C14 | 5.3° | 5.3° |
| O6 | C13 | N6 | H21 | 174.7° | 174.7° |
| H12 | N4 | C8 | H13 | 20.2° | 20.1° |
| H13 | C8 | C9 | H14 | 176.6° | 176.6° |
| H13 | C8 | C9 | H15 | 57.1° | 57.1° |
| H13 | C8 | N4 | C5 | 159.9° | 159.9° |
| H13 | C8 | C13 | N6 | 68.4° | 68.5° |
| H14 | C9 | C10 | H16 | 151.7° | 151.7° |
| H14 | C9 | C10 | H17 | 33.6° | 33.6° |
| H15 | C9 | C10 | H16 | 88.8° | 88.8° |
| H15 | C9 | C10 | H17 | 153.1° | 153.1° |
| H16 | C10 | C11 | H18 | 82.6° | 82.6° |
| H16 | C10 | C11 | H19 | 36.9° | 36.9° |
| H17 | C10 | C11 | H18 | 159.3° | 159.3° |
| H17 | C10 | C11 | H19 | 81.3° | 81.3° |
| H20 | C12 | O5 | FE1 | 157.7° | 157.7° |
| C14 | N6 | H21 | C13 | 180.0° | 180.0° |
| N6 | C14 | C15 | C16 | 129.8° | 129.8° |
| N6 | C14 | C15 | H22 | 117.1° | 117.1° |
| N6 | C14 | C16 | H22 | 116.2° | 116.2° |
| N6 | C14 | C15 | O7 | 150.0° | 150.0° |
| N6 | C14 | C16 | C17 | 129.8° | 129.8° |
| N6 | C14 | C16 | H23 | 109.9° | 109.9° |
| N6 | C14 | C16 | H24 | 9.4° | 9.4° |
| N6 | C14 | C15 | N8 | 27.7° | 27.7° |
| H21 | N6 | C14 | C15 | 96.6° | 96.6° |
| H21 | N6 | C14 | C16 | 30.5° | 30.5° |
| H21 | N6 | C14 | H22 | 146.5° | 146.5° |
| C15 | C14 | C16 | H22 | 113.1° | 113.1° |
| C14 | C15 | O7 | N8 | 177.6° | 177.6° |
| C15 | C14 | C16 | C17 | 0.9° | 0.9° |
| C15 | C14 | C16 | H23 | 119.4° | 119.5° |
| C15 | C14 | C16 | H24 | 121.2° | 121.2° |
| C14 | C15 | N8 | C19 | 164.0° | 164.0° |
| C14 | C15 | N8 | H29 | 16.0° | 16.0° |
| C15 | C14 | N6 | C13 | 83.4° | 83.4° |
| C16 | C14 | C15 | O7 | 20.2° | 20.2° |
| C14 | C16 | C17 | H23 | 120.3° | 120.4° |
| C14 | C16 | C17 | H24 | 120.3° | 120.3° |
| C14 | C16 | H23 | H24 | 119.0° | 119.0° |
| C14 | C16 | C17 | C18 | 126.8° | 126.8° |
| C14 | C16 | C17 | H25 | 112.3° | 112.3° |
| C14 | C16 | C17 | H26 | 5.9° | 5.9° |
| C16 | C14 | N6 | C13 | 149.5° | 149.5° |
| C16 | C14 | C15 | N8 | 157.5° | 157.5° |
| H22 | C14 | C15 | O7 | 92.9° | 92.9° |
| H22 | C14 | C16 | C17 | 114.0° | 114.0° |
| H22 | C14 | C16 | H23 | 6.3° | 6.4° |
| H22 | C14 | C16 | H24 | 125.7° | 125.7° |
| H22 | C14 | N6 | C13 | 33.5° | 33.5° |
| H22 | C14 | C15 | N8 | 89.3° | 89.3° |
| O7 | C15 | N8 | C19 | 18.3° | 18.3° |
| O7 | C15 | N8 | H29 | 161.7° | 161.7° |
| C17 | C16 | H23 | H24 | 119.0° | 119.0° |
| C16 | C17 | C18 | H25 | 120.9° | 120.9° |
| C16 | C17 | C18 | H26 | 120.9° | 120.9° |
| C16 | C17 | H25 | H26 | 117.2° | 117.2° |
| C16 | C17 | C18 | O8 | 76.3° | 76.3° |
| C16 | C17 | C18 | N7 | 106.8° | 106.8° |
| H23 | C16 | C17 | C18 | 6.5° | 6.5° |
| H23 | C16 | C17 | H25 | 127.4° | 127.4° |
| H23 | C16 | C17 | H26 | 114.4° | 114.4° |
| H24 | C16 | C17 | C18 | 112.8° | 112.8° |
| H24 | C16 | C17 | H25 | 8.0° | 8.0° |
| H24 | C16 | C17 | H26 | 126.3° | 126.3° |
| C18 | C17 | H25 | H26 | 117.2° | 117.2° |
| C17 | C18 | O8 | N7 | 176.7° | 176.7° |
| C17 | C18 | N7 | H27 | 176.8° | 176.8° |
| C17 | C18 | N7 | H28 | 3.2° | 3.2° |
| H25 | C17 | C18 | O8 | 44.6° | 44.6° |
| H25 | C17 | C18 | N7 | 132.3° | 132.3° |
| H26 | C17 | C18 | O8 | 162.8° | 162.8° |
| H26 | C17 | C18 | N7 | 14.1° | 14.1° |
| O8 | C18 | N7 | H27 | 0.0° | 0.0° |
| O8 | C18 | N7 | H28 | 180.0° | 180.0° |
| C18 | N7 | H27 | H28 | 180.0° | 180.0° |
| C19 | N8 | H29 | C15 | 180.0° | 180.0° |
| N8 | C19 | C20 | C21 | 127.5° | 127.5° |
| N8 | C19 | C20 | H30 | 117.0° | 117.0° |
| N8 | C19 | C21 | H30 | 114.7° | 114.7° |
| N8 | C19 | C20 | O9 | 160.4° | 160.4° |
| N8 | C19 | C21 | C22 | 50.9° | 50.9° |
| N8 | C19 | C21 | H31 | 171.4° | 171.4° |
| N8 | C19 | C21 | H32 | 69.5° | 69.5° |
| N8 | C19 | C20 | N10 | 18.1° | 18.1° |
| H29 | N8 | C19 | C20 | 111.8° | 111.8° |
| H29 | N8 | C19 | C21 | 17.6° | 17.6° |
| H29 | N8 | C19 | H30 | 131.7° | 131.7° |
| C20 | C19 | C21 | H30 | 115.6° | 115.6° |
| C19 | C20 | O9 | N10 | 178.3° | 178.3° |
| C20 | C19 | C21 | C22 | 179.4° | 179.4° |
| C20 | C19 | C21 | H31 | 58.9° | 58.9° |
| C20 | C19 | C21 | H32 | 60.2° | 60.2° |
| C19 | C20 | N10 | C24 | 172.5° | 172.5° |
| C19 | C20 | N10 | H37 | 7.5° | 7.5° |
| C20 | C19 | N8 | C15 | 68.2° | 68.2° |
| C21 | C19 | C20 | O9 | 72.2° | 72.2° |
| C19 | C21 | C22 | H31 | 120.5° | 120.5° |
| C19 | C21 | C22 | H32 | 120.4° | 120.4° |
| C19 | C21 | H31 | H32 | 118.6° | 118.6° |
| C19 | C21 | C22 | C23 | 114.5° | 114.5° |
| C19 | C21 | C22 | H33 | 124.7° | 124.8° |
| C19 | C21 | C22 | H34 | 6.3° | 6.3° |
| C21 | C19 | N8 | C15 | 162.4° | 162.4° |
| C21 | C19 | C20 | N10 | 109.4° | 109.4° |
| H30 | C19 | C20 | O9 | 43.4° | 43.3° |
| H30 | C19 | C21 | C22 | 63.8° | 63.8° |
| H30 | C19 | C21 | H31 | 56.6° | 56.6° |
| H30 | C19 | C21 | H32 | 175.7° | 175.7° |
| H30 | C19 | N8 | C15 | 48.3° | 48.3° |
| H30 | C19 | C20 | N10 | 135.1° | 135.1° |
| O9 | C20 | N10 | C24 | 9.1° | 9.1° |
| O9 | C20 | N10 | H37 | 170.9° | 170.9° |
| C22 | C21 | H31 | H32 | 118.6° | 118.6° |
| C21 | C22 | C23 | H33 | 120.8° | 120.7° |
| C21 | C22 | C23 | H34 | 120.7° | 120.7° |
| C21 | C22 | H33 | H34 | 117.7° | 117.7° |
| C21 | C22 | C23 | O10 | 62.6° | 62.6° |
| C21 | C22 | C23 | N9 | 117.9° | 117.9° |
| H31 | C21 | C22 | C23 | 6.0° | 6.0° |
| H31 | C21 | C22 | H33 | 114.8° | 114.8° |
| H31 | C21 | C22 | H34 | 126.7° | 126.7° |
| H32 | C21 | C22 | C23 | 125.1° | 125.1° |
| H32 | C21 | C22 | H33 | 4.3° | 4.3° |
| H32 | C21 | C22 | H34 | 114.2° | 114.2° |
| C23 | C22 | H33 | H34 | 117.7° | 117.7° |
| C22 | C23 | O10 | N9 | 179.5° | 179.5° |
| C22 | C23 | N9 | H35 | 179.5° | 179.5° |
| C22 | C23 | N9 | H36 | 0.5° | 0.5° |
| H33 | C22 | C23 | O10 | 58.2° | 58.1° |
| H33 | C22 | C23 | N9 | 121.4° | 121.4° |
| H34 | C22 | C23 | O10 | 176.7° | 176.7° |
| H34 | C22 | C23 | N9 | 2.9° | 2.9° |
| O10 | C23 | N9 | H35 | 0.0° | 0.0° |
| O10 | C23 | N9 | H36 | 180.0° | 180.0° |
| C23 | N9 | H35 | H36 | 180.0° | 180.0° |
| N10 | C24 | C25 | C29 | 131.4° | 131.4° |
| N10 | C24 | C25 | H38 | 114.0° | 114.0° |
| N10 | C24 | C29 | H38 | 116.4° | 116.4° |
| N10 | C24 | C25 | C26 | 28.0° | 28.0° |
| N10 | C24 | C29 | O13 | 112.6° | 112.6° |
| C24 | N10 | H37 | C20 | 180.0° | 180.0° |
| N10 | C24 | C25 | H39 | 92.9° | 92.9° |
| N10 | C24 | C25 | H40 | 148.8° | 148.8° |
| N10 | C24 | C29 | N12 | 68.2° | 68.2° |
| C25 | C24 | C29 | H38 | 114.5° | 114.5° |
| C24 | C25 | C26 | H39 | 120.9° | 120.9° |
| C24 | C25 | C26 | H40 | 120.8° | 120.8° |
| C24 | C25 | C26 | C27 | 135.3° | 135.3° |
| C25 | C24 | C29 | O13 | 16.6° | 16.6° |
| C25 | C24 | N10 | H37 | 97.0° | 97.0° |
| C24 | C25 | H39 | H40 | 117.4° | 117.4° |
| C24 | C25 | C26 | H41 | 15.6° | 15.6° |
| C24 | C25 | C26 | H42 | 105.0° | 105.0° |
| C25 | C24 | N10 | C20 | 83.0° | 83.0° |
| C25 | C24 | C29 | N12 | 162.6° | 162.6° |
| C29 | C24 | C25 | C26 | 159.4° | 159.4° |
| C24 | C29 | O13 | N12 | 179.2° | 179.2° |
| C29 | C24 | N10 | H37 | 132.9° | 132.9° |
| C29 | C24 | C25 | H39 | 38.5° | 38.5° |
| C29 | C24 | C25 | H40 | 79.8° | 79.8° |
| C24 | C29 | N12 | C30 | 176.4° | 176.4° |
| C24 | C29 | N12 | H46 | 3.5° | 3.5° |
| C29 | C24 | N10 | C20 | 47.1° | 47.1° |
| C25 | C26 | C27 | H41 | 119.8° | 119.8° |
| C25 | C26 | C27 | H42 | 119.7° | 119.7° |
| C25 | C26 | C27 | N11 | 171.7° | 171.7° |
| C26 | C25 | C24 | H38 | 86.1° | 86.1° |
| C26 | C25 | H39 | H40 | 117.4° | 117.4° |
| C25 | C26 | H41 | H42 | 120.7° | 120.7° |
| C25 | C26 | C27 | H43 | 51.7° | 51.7° |
| C25 | C26 | C27 | H44 | 68.4° | 68.4° |
| C26 | C27 | N11 | H43 | 119.9° | 119.9° |
| C26 | C27 | N11 | H44 | 119.9° | 119.9° |
| C26 | C27 | N11 | O11 | 39.2° | 39.2° |
| C26 | C27 | N11 | C28 | 141.4° | 141.4° |
| C27 | C26 | C25 | H39 | 103.8° | 103.8° |
| C27 | C26 | C25 | H40 | 14.5° | 14.5° |
| C27 | C26 | H41 | H42 | 120.8° | 120.8° |
| C26 | C27 | H43 | H44 | 120.2° | 120.2° |
| C27 | N11 | O11 | C28 | 179.5° | 179.5° |
| C27 | N11 | C28 | O12 | 179.7° | 179.7° |
| N11 | C27 | C26 | H41 | 68.6° | 68.6° |
| N11 | C27 | C26 | H42 | 51.9° | 51.9° |
| N11 | C27 | H43 | H44 | 120.2° | 120.2° |
| C27 | N11 | C28 | H45 | 0.3° | 0.3° |
| C27 | N11 | O11 | FE1 | 174.6° | 174.6° |
| O11 | N11 | C28 | O12 | 0.2° | 0.2° |
| O11 | N11 | C27 | H43 | 159.1° | 159.1° |
| O11 | N11 | C27 | H44 | 80.8° | 80.8° |
| O11 | N11 | C28 | H45 | 179.8° | 179.8° |
| N11 | O11 | FE1 | O12 | 5.4° | 5.4° |
| N11 | O11 | FE1 | O5 | 82.5° | 82.5° |
| N11 | O11 | FE1 | O4 | 157.7° | 157.7° |
| N11 | O11 | FE1 | O19 | 33.7° | 33.7° |
| N11 | O11 | FE1 | O20 | 105.9° | 105.9° |
| N11 | C28 | O12 | H45 | 180.0° | 180.0° |
| C28 | N11 | C27 | H43 | 21.4° | 21.4° |
| C28 | N11 | C27 | H44 | 98.7° | 98.7° |
| C28 | N11 | O11 | FE1 | 4.9° | 4.9° |
| N11 | C28 | O12 | FE1 | 5.0° | 5.0° |
| C28 | O12 | FE1 | O11 | 5.4° | 5.4° |
| C28 | O12 | FE1 | O5 | 84.7° | 84.7° |
| C28 | O12 | FE1 | O4 | 118.4° | 118.4° |
| C28 | O12 | FE1 | O19 | 169.5° | 169.5° |
| C28 | O12 | FE1 | O20 | 93.6° | 93.6° |
| O13 | C29 | C24 | H38 | 131.1° | 131.1° |
| O13 | C29 | N12 | C30 | 4.3° | 4.3° |
| O13 | C29 | N12 | H46 | 175.7° | 175.7° |
| H37 | N10 | C24 | H38 | 16.7° | 16.7° |
| H38 | C24 | C25 | H39 | 153.1° | 153.1° |
| H38 | C24 | C25 | H40 | 34.8° | 34.8° |
| H38 | C24 | N10 | C20 | 163.3° | 163.3° |
| H38 | C24 | C29 | N12 | 48.2° | 48.2° |
| H39 | C25 | C26 | H41 | 136.4° | 136.4° |
| H39 | C25 | C26 | H42 | 15.9° | 15.9° |
| H40 | C25 | C26 | H41 | 105.3° | 105.3° |
| H40 | C25 | C26 | H42 | 134.2° | 134.2° |
| H41 | C26 | C27 | H43 | 171.5° | 171.5° |
| H41 | C26 | C27 | H44 | 51.3° | 51.3° |
| H42 | C26 | C27 | H43 | 68.0° | 68.0° |
| H42 | C26 | C27 | H44 | 171.9° | 171.9° |
| H45 | C28 | O12 | FE1 | 174.9° | 174.9° |
| C30 | N12 | H46 | C29 | 180.0° | 180.0° |
| N12 | C30 | C31 | H47 | 120.2° | 120.2° |
| N12 | C30 | C31 | H48 | 120.1° | 120.2° |
| N12 | C30 | H47 | H48 | 119.6° | 119.6° |
| N12 | C30 | C31 | O14 | 74.2° | 74.2° |
| N12 | C30 | C31 | O15 | 105.1° | 105.1° |
| H46 | N12 | C30 | C31 | 41.2° | 41.2° |
| H46 | N12 | C30 | H47 | 78.9° | 78.9° |
| H46 | N12 | C30 | H48 | 161.3° | 161.4° |
| C31 | C30 | H47 | H48 | 119.6° | 119.5° |
| C30 | C31 | O14 | O15 | 179.3° | 179.3° |
| C30 | C31 | O15 | H49 | 179.3° | 179.3° |
| C31 | C30 | N12 | C29 | 138.8° | 138.8° |
| H47 | C30 | C31 | O14 | 165.7° | 165.7° |
| H47 | C30 | C31 | O15 | 15.1° | 15.1° |
| H47 | C30 | N12 | C29 | 101.1° | 101.1° |
| H48 | C30 | C31 | O14 | 46.0° | 46.0° |
| H48 | C30 | C31 | O15 | 134.8° | 134.8° |
| H48 | C30 | N12 | C29 | 18.6° | 18.6° |
| O14 | C31 | O15 | H49 | 0.0° | 0.0° |
| O16 | C32 | O17 | C33 | 178.5° | 178.5° |
| O16 | C32 | C33 | C34 | 49.4° | 49.4° |
| O16 | C32 | O17 | H50 | 0.0° | 0.0° |
| O16 | C32 | C33 | H51 | 170.3° | 170.3° |
| O16 | C32 | C33 | H52 | 71.5° | 71.5° |
| O17 | C32 | C33 | C34 | 132.0° | 132.0° |
| O17 | C32 | C33 | H51 | 11.2° | 11.2° |
| O17 | C32 | C33 | H52 | 107.1° | 107.1° |
| C32 | C33 | C34 | H51 | 120.9° | 120.9° |
| C32 | C33 | C34 | H52 | 120.9° | 120.9° |
| C32 | C33 | C34 | C35 | 79.6° | 79.6° |
| C33 | C32 | O17 | H50 | 178.5° | 178.5° |
| C32 | C33 | H51 | H52 | 117.2° | 117.2° |
| C32 | C33 | C34 | H53 | 39.6° | 39.6° |
| C32 | C33 | C34 | H54 | 161.1° | 161.1° |
| C33 | C34 | C35 | H53 | 119.3° | 119.3° |
| C33 | C34 | C35 | H54 | 119.3° | 119.3° |
| C33 | C34 | C35 | O18 | 124.9° | 124.9° |
| C33 | C34 | C35 | N13 | 70.1° | 70.1° |
| C34 | C33 | H51 | H52 | 117.2° | 117.2° |
| C33 | C34 | H53 | H54 | 122.1° | 122.1° |
| C34 | C35 | O18 | N13 | 162.9° | 162.9° |
| C34 | C35 | N13 | C36 | 162.9° | 162.9° |
| C35 | C34 | C33 | H51 | 159.5° | 159.5° |
| C35 | C34 | C33 | H52 | 41.3° | 41.3° |
| C35 | C34 | H53 | H54 | 122.1° | 122.1° |
| C34 | C35 | N13 | H55 | 17.1° | 17.1° |
| O18 | C35 | N13 | C36 | 1.6° | 1.6° |
| O18 | C35 | C34 | H53 | 115.8° | 115.8° |
| O18 | C35 | C34 | H54 | 5.6° | 5.6° |
| O18 | C35 | N13 | H55 | 178.4° | 178.4° |
| C35 | N13 | C36 | H55 | 180.0° | 180.0° |
| C35 | N13 | C36 | C37 | 79.7° | 79.7° |
| C35 | N13 | C36 | C46 | 103.4° | 103.4° |
| N13 | C35 | C34 | H53 | 49.2° | 49.2° |
| N13 | C35 | C34 | H54 | 170.6° | 170.6° |
| N13 | C36 | C37 | C46 | 176.9° | 176.9° |
| N13 | C36 | C37 | C38 | 177.9° | 177.9° |
| N13 | C36 | C46 | N14 | 177.7° | 177.7° |
| N13 | C36 | C46 | N15 | 3.1° | 3.1° |
| N13 | C36 | C37 | H56 | 2.1° | 2.1° |
| C36 | C37 | C38 | H56 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 179.4° | 179.4° |
| C36 | C37 | C38 | C43 | 0.5° | 0.5° |
| C37 | C36 | C46 | N14 | 0.7° | 0.7° |
| C37 | C36 | C46 | N15 | 179.9° | 179.9° |
| C37 | C36 | N13 | H55 | 100.2° | 100.2° |
| C46 | C36 | C37 | C38 | 1.0° | 1.0° |
| C36 | C46 | N14 | C43 | 0.0° | 0.0° |
| C36 | C46 | N14 | C44 | 177.6° | 177.6° |
| C36 | C46 | N14 | N15 | 179.2° | 179.2° |
| C36 | C46 | N15 | C47 | 159.6° | 159.6° |
| C46 | C36 | N13 | H55 | 76.6° | 76.6° |
| C46 | C36 | C37 | H56 | 179.1° | 179.1° |
| C36 | C46 | N15 | H62 | 20.3° | 20.3° |
| C37 | C38 | C39 | C43 | 178.9° | 178.9° |
| C37 | C38 | C39 | C40 | 180.0° | 180.0° |
| C37 | C38 | C43 | C42 | 180.0° | 180.0° |
| C37 | C38 | C43 | N14 | 0.2° | 0.2° |
| C37 | C38 | C39 | H57 | 0.0° | 0.0° |
| C38 | C39 | C40 | H57 | 180.0° | 180.0° |
| C38 | C39 | C40 | O19 | 179.2° | 179.2° |
| C38 | C39 | C40 | C41 | 0.8° | 0.8° |
| C39 | C38 | C43 | C42 | 1.0° | 1.0° |
| C39 | C38 | C43 | N14 | 178.7° | 178.7° |
| C39 | C38 | C37 | H56 | 0.6° | 0.6° |
| C43 | C38 | C39 | C40 | 1.1° | 1.1° |
| C38 | C43 | C42 | C41 | 0.7° | 0.7° |
| C38 | C43 | C42 | N14 | 179.7° | 179.7° |
| C38 | C43 | N14 | C44 | 178.2° | 178.2° |
| C38 | C43 | N14 | C46 | 0.5° | 0.5° |
| C43 | C38 | C37 | H56 | 179.5° | 179.5° |
| C43 | C38 | C39 | H57 | 178.9° | 178.9° |
| C38 | C43 | C42 | H58 | 179.3° | 179.3° |
| C39 | C40 | O19 | C41 | 180.0° | 180.0° |
| C39 | C40 | C41 | O20 | 179.3° | 179.3° |
| C39 | C40 | C41 | C42 | 0.5° | 0.5° |
| C39 | C40 | O19 | FE1 | 178.2° | 178.2° |
| O19 | C40 | C41 | O20 | 0.7° | 0.7° |
| O19 | C40 | C41 | C42 | 179.5° | 179.5° |
| O19 | C40 | C39 | H57 | 0.8° | 0.8° |
| C40 | O19 | FE1 | O11 | 73.3° | 73.3° |
| C40 | O19 | FE1 | O12 | 102.9° | 102.9° |
| C40 | O19 | FE1 | O5 | 174.3° | 174.3° |
| C40 | O19 | FE1 | O4 | 95.7° | 95.7° |
| C40 | O19 | FE1 | O20 | 1.7° | 1.7° |
| C40 | C41 | O20 | C42 | 179.8° | 179.8° |
| C40 | C41 | C42 | C43 | 0.4° | 0.4° |
| C41 | C40 | C39 | H57 | 179.2° | 179.2° |
| C40 | C41 | C42 | H58 | 179.6° | 179.6° |
| C41 | C40 | O19 | FE1 | 1.8° | 1.8° |
| C40 | C41 | O20 | FE1 | 0.7° | 0.7° |
| O20 | C41 | C42 | C43 | 179.4° | 179.4° |
| O20 | C41 | C42 | H58 | 0.6° | 0.6° |
| C41 | O20 | FE1 | O11 | 147.1° | 147.1° |
| C41 | O20 | FE1 | O12 | 67.1° | 67.1° |
| C41 | O20 | FE1 | O5 | 124.3° | 124.3° |
| C41 | O20 | FE1 | O4 | 102.8° | 102.8° |
| C41 | O20 | FE1 | O19 | 1.3° | 1.3° |
| C41 | C42 | C43 | H58 | 180.0° | 180.0° |
| C41 | C42 | C43 | N14 | 179.0° | 179.0° |
| C42 | C41 | O20 | FE1 | 179.1° | 179.1° |
| C42 | C43 | N14 | C44 | 2.1° | 2.1° |
| C42 | C43 | N14 | C46 | 179.8° | 179.8° |
| C43 | N14 | C44 | C46 | 177.7° | 177.7° |
| C43 | N14 | C44 | C45 | 84.4° | 84.4° |
| C43 | N14 | C44 | C48 | 149.4° | 149.4° |
| C43 | N14 | C46 | N15 | 179.2° | 179.2° |
| N14 | C43 | C42 | H58 | 1.0° | 1.0° |
| C43 | N14 | C44 | H59 | 32.2° | 32.2° |
| N14 | C44 | C45 | C48 | 121.9° | 121.9° |
| N14 | C44 | C45 | H59 | 117.1° | 117.1° |
| N14 | C44 | C48 | H59 | 117.6° | 117.6° |
| N14 | C44 | C45 | O21 | 21.1° | 21.1° |
| C44 | N14 | C46 | N15 | 1.5° | 1.5° |
| N14 | C44 | C48 | C47 | 46.7° | 46.7° |
| N14 | C44 | C48 | H60 | 167.9° | 167.9° |
| N14 | C44 | C48 | H61 | 74.5° | 74.5° |
| N14 | C44 | C45 | N1 | 160.0° | 160.0° |
| C46 | N14 | C44 | C45 | 93.4° | 93.4° |
| C46 | N14 | C44 | C48 | 32.9° | 32.9° |
| N14 | C46 | N15 | C47 | 21.2° | 21.2° |
| C46 | N14 | C44 | H59 | 150.1° | 150.1° |
| N14 | C46 | N15 | H62 | 158.9° | 158.9° |
| C45 | C44 | C48 | H59 | 120.9° | 120.9° |
| C44 | C45 | O21 | N1 | 179.0° | 179.0° |
| C45 | C44 | C48 | C47 | 74.8° | 74.8° |
| C45 | C44 | C48 | H60 | 46.4° | 46.4° |
| C45 | C44 | C48 | H61 | 164.0° | 164.0° |
| C48 | C44 | C45 | O21 | 100.8° | 100.8° |
| C44 | C48 | C47 | N15 | 28.4° | 28.4° |
| C44 | C48 | C47 | H60 | 121.2° | 121.2° |
| C44 | C48 | C47 | H61 | 121.2° | 121.2° |
| C44 | C48 | H60 | H61 | 116.1° | 116.1° |
| C44 | C48 | C47 | H63 | 148.4° | 148.4° |
| C44 | C48 | C47 | H64 | 91.6° | 91.6° |
| C48 | C44 | C45 | N1 | 78.0° | 78.0° |
| O21 | C45 | C44 | H59 | 138.2° | 138.2° |
| C46 | N15 | C47 | H62 | 180.0° | 180.0° |
| C46 | N15 | C47 | C48 | 6.5° | 6.5° |
| C46 | N15 | C47 | H63 | 113.5° | 113.5° |
| C46 | N15 | C47 | H64 | 126.6° | 126.6° |
| N15 | C47 | C48 | H63 | 120.0° | 120.0° |
| N15 | C47 | C48 | H64 | 120.0° | 120.0° |
| N15 | C47 | C48 | H60 | 149.6° | 149.6° |
| N15 | C47 | C48 | H61 | 92.8° | 92.8° |
| N15 | C47 | H63 | H64 | 119.9° | 119.9° |
| C47 | C48 | C44 | H59 | 164.3° | 164.3° |
| C47 | C48 | H60 | H61 | 116.1° | 116.1° |
| C48 | C47 | N15 | H62 | 173.5° | 173.5° |
| C48 | C47 | H63 | H64 | 119.9° | 119.9° |
| H51 | C33 | C34 | H53 | 81.3° | 81.3° |
| H51 | C33 | C34 | H54 | 40.2° | 40.2° |
| H52 | C33 | C34 | H53 | 160.5° | 160.5° |
| H52 | C33 | C34 | H54 | 78.0° | 78.0° |
| H59 | C44 | C48 | H60 | 74.4° | 74.4° |
| H59 | C44 | C48 | H61 | 43.1° | 43.1° |
| H59 | C44 | C45 | N1 | 42.9° | 42.9° |
| H60 | C48 | C47 | H63 | 90.4° | 90.4° |
| H60 | C48 | C47 | H64 | 29.6° | 29.6° |
| H61 | C48 | C47 | H63 | 27.2° | 27.2° |
| H61 | C48 | C47 | H64 | 147.2° | 147.2° |
| H62 | N15 | C47 | H63 | 66.5° | 66.5° |
| H62 | N15 | C47 | H64 | 53.4° | 53.4° |
| O11 | FE1 | O12 | O5 | 90.1° | 90.1° |
| O11 | FE1 | O12 | O4 | 123.8° | 123.8° |
| O11 | FE1 | O12 | O19 | 164.2° | 164.2° |
| O11 | FE1 | O12 | O20 | 88.3° | 88.3° |
| O11 | FE1 | O5 | O4 | 110.7° | 110.7° |
| O11 | FE1 | O5 | O19 | 149.8° | 149.8° |
| O11 | FE1 | O5 | O20 | 88.6° | 88.6° |
| O11 | FE1 | O4 | O19 | 173.7° | 173.7° |
| O11 | FE1 | O4 | O20 | 92.3° | 92.3° |
| O11 | FE1 | O19 | O20 | 75.0° | 75.0° |
| O12 | FE1 | O5 | O4 | 169.2° | 169.2° |
| O12 | FE1 | O5 | O19 | 69.7° | 69.7° |
| O12 | FE1 | O5 | O20 | 168.7° | 168.7° |
| O12 | FE1 | O4 | O19 | 66.9° | 66.9° |
| O12 | FE1 | O4 | O20 | 148.3° | 148.3° |
| O12 | FE1 | O19 | O20 | 104.6° | 104.6° |
| O5 | FE1 | O4 | O19 | 101.8° | 101.8° |
| O5 | FE1 | O4 | O20 | 176.8° | 176.8° |
| O5 | FE1 | O19 | O20 | 172.7° | 172.7° |
| O4 | FE1 | O19 | O20 | 94.0° | 94.0° |
