PRD_000720
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.46Å | 1.44Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C4 | sing | 1.48Å | 1.44Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C6 | sing | 1.53Å | 1.55Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.26Å | |
| C7 | O4 | sing | 1.34Å | 1.26Å | |
| O4 | H10 | sing | 0.97Å | 0.95Å | |
| N3 | C8 | sing | 1.48Å | 1.45Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C10 | sing | 1.53Å | 1.55Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | O5 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | O6 | sing | 1.36Å | 1.41Å | |
| O6 | H19 | sing | 0.97Å | 0.95Å | |
| N4 | C17 | sing | 1.48Å | 1.43Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C17 | C19 | sing | 1.53Å | 1.56Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | O7 | doub | 1.21Å | 1.23Å | |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | O8 | doub | 1.21Å | 1.24Å | |
| C20 | N5 | sing | 1.35Å | 1.36Å | |
| N5 | H24 | sing | 0.97Å | 1.00Å | |
| N5 | H25 | sing | 0.97Å | 1.00Å | |
| N6 | C21 | sing | 1.48Å | 1.44Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.50Å | |
| C21 | C23 | sing | 1.53Å | 1.55Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | O9 | doub | 1.21Å | 1.23Å | |
| C23 | O10 | sing | 1.43Å | 1.43Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| O10 | H30 | sing | 0.97Å | 0.95Å | |
| N7 | C24 | sing | 1.48Å | 1.42Å | |
| N7 | H31 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.49Å | |
| C24 | C26 | sing | 1.53Å | 1.55Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | O11 | doub | 1.21Å | 1.24Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.51Å | 1.53Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | O12 | doub | 1.21Å | 1.23Å | |
| C28 | N8 | sing | 1.35Å | 1.36Å | |
| N8 | H37 | sing | 0.97Å | 1.00Å | |
| N8 | H38 | sing | 0.97Å | 1.00Å | |
| N9 | C29 | sing | 1.48Å | 1.45Å | |
| N9 | H39 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.51Å | 1.50Å | |
| C29 | C31 | sing | 1.53Å | 1.54Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C30 | O13 | doub | 1.21Å | 1.23Å | |
| C31 | O14 | sing | 1.43Å | 1.43Å | |
| C31 | H41 | sing | 1.09Å | 1.10Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| O14 | H43 | sing | 0.97Å | 0.95Å | |
| N10 | C32 | sing | 1.48Å | 1.43Å | |
| N10 | H44 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.51Å | |
| C32 | C34 | sing | 1.53Å | 1.52Å | |
| C32 | H45 | sing | 1.09Å | 1.10Å | |
| C33 | O15 | doub | 1.21Å | 1.23Å | |
| C34 | O16 | sing | 1.43Å | 1.43Å | |
| C34 | C35 | sing | 1.53Å | 1.54Å | |
| C34 | H46 | sing | 1.09Å | 1.10Å | |
| O16 | H47 | sing | 0.97Å | 0.95Å | |
| C35 | H48 | sing | 1.09Å | 1.10Å | |
| C35 | H49 | sing | 1.09Å | 1.10Å | |
| C35 | H50 | sing | 1.09Å | 1.10Å | |
| N1 | C33 | sing | 1.35Å | 1.35Å | |
| C3 | N2 | sing | 1.37Å | 1.35Å | |
| C5 | N3 | sing | 1.36Å | 1.35Å | |
| C9 | N4 | sing | 1.37Å | 1.34Å | |
| C18 | N6 | sing | 1.36Å | 1.35Å | |
| C25 | N9 | sing | 1.36Å | 1.35Å | |
| C30 | N10 | sing | 1.36Å | 1.34Å | |
| C22 | N7 | sing | 1.37Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 119.3° | 120.0° |
| N1 | C1 | C2 | 116.2° | 109.5° |
| N1 | C1 | H2 | 107.7° | 109.5° |
| N1 | C1 | H3 | 107.8° | 109.5° |
| C1 | N1 | C33 | 121.3° | 119.9° |
| H1 | N1 | C33 | 119.3° | 120.1° |
| C2 | C1 | H2 | 107.8° | 109.4° |
| C2 | C1 | H3 | 107.8° | 109.5° |
| C1 | C2 | C3 | 113.6° | 109.5° |
| C1 | C2 | H4 | 108.4° | 109.4° |
| C1 | C2 | H5 | 108.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| C3 | C2 | H4 | 108.4° | 109.5° |
| C3 | C2 | H5 | 108.4° | 109.5° |
| C2 | C3 | O1 | 119.9° | 120.6° |
| C2 | C3 | N2 | 117.3° | 118.8° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| O1 | C3 | N2 | 122.8° | 120.6° |
| C4 | N2 | H6 | 116.5° | 122.2° |
| N2 | C4 | C5 | 107.4° | 108.7° |
| N2 | C4 | C6 | 113.0° | 109.6° |
| N2 | C4 | H7 | 107.1° | 109.6° |
| C4 | N2 | C3 | 127.0° | 115.5° |
| H6 | N2 | C3 | 116.5° | 122.3° |
| C5 | C4 | C6 | 116.6° | 109.6° |
| C5 | C4 | H7 | 106.3° | 109.6° |
| C4 | C5 | O2 | 120.3° | 120.4° |
| C4 | C5 | N3 | 119.5° | 119.1° |
| C6 | C4 | H7 | 105.8° | 109.7° |
| C4 | C6 | C7 | 113.2° | 109.5° |
| C4 | C6 | H8 | 108.5° | 109.5° |
| C4 | C6 | H9 | 108.5° | 109.5° |
| O2 | C5 | N3 | 120.1° | 120.5° |
| C7 | C6 | H8 | 108.5° | 109.5° |
| C7 | C6 | H9 | 108.5° | 109.4° |
| C6 | C7 | O3 | 118.1° | 120.0° |
| C6 | C7 | O4 | 118.2° | 120.0° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| O3 | C7 | O4 | 123.7° | 120.0° |
| C7 | O4 | H10 | 109.5° | 117.0° |
| C8 | N3 | H11 | 118.8° | 121.6° |
| N3 | C8 | C9 | 111.0° | 108.8° |
| N3 | C8 | C10 | 113.3° | 109.6° |
| N3 | C8 | H12 | 108.3° | 109.6° |
| C8 | N3 | C5 | 122.5° | 116.6° |
| H11 | N3 | C5 | 118.8° | 121.8° |
| C9 | C8 | C10 | 109.2° | 109.6° |
| C9 | C8 | H12 | 107.7° | 109.5° |
| C8 | C9 | O5 | 122.1° | 120.6° |
| C8 | C9 | N4 | 115.2° | 118.8° |
| C10 | C8 | H12 | 107.2° | 109.7° |
| C8 | C10 | C11 | 109.7° | 109.5° |
| C8 | C10 | H13 | 109.5° | 109.4° |
| C8 | C10 | H14 | 109.4° | 109.4° |
| O5 | C9 | N4 | 122.7° | 120.6° |
| C11 | C10 | H13 | 109.4° | 109.5° |
| C11 | C10 | H14 | 109.4° | 109.5° |
| C10 | C11 | C12 | 120.8° | 119.9° |
| C10 | C11 | C13 | 120.5° | 119.9° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| C12 | C11 | C13 | 118.7° | 120.1° |
| C11 | C12 | C14 | 120.6° | 120.1° |
| C11 | C12 | H15 | 119.7° | 119.9° |
| C11 | C13 | C15 | 120.8° | 120.0° |
| C11 | C13 | H16 | 119.6° | 120.0° |
| C14 | C12 | H15 | 119.7° | 120.0° |
| C12 | C14 | C16 | 120.1° | 119.9° |
| C12 | C14 | H17 | 119.9° | 120.1° |
| C15 | C13 | H16 | 119.6° | 119.9° |
| C13 | C15 | C16 | 119.9° | 119.9° |
| C13 | C15 | H18 | 120.0° | 120.0° |
| C16 | C14 | H17 | 120.0° | 120.0° |
| C14 | C16 | C15 | 119.8° | 119.9° |
| C14 | C16 | O6 | 119.5° | 120.0° |
| C16 | C15 | H18 | 120.0° | 120.1° |
| C15 | C16 | O6 | 120.7° | 120.0° |
| C16 | O6 | H19 | 109.5° | 114.0° |
| C17 | N4 | H20 | 116.4° | 122.2° |
| N4 | C17 | C18 | 105.6° | 108.7° |
| N4 | C17 | C19 | 109.9° | 109.6° |
| N4 | C17 | H21 | 111.2° | 109.6° |
| C17 | N4 | C9 | 127.3° | 115.5° |
| H20 | N4 | C9 | 116.4° | 122.3° |
| C18 | C17 | C19 | 110.3° | 109.6° |
| C18 | C17 | H21 | 110.2° | 109.6° |
| C17 | C18 | O7 | 120.4° | 120.5° |
| C17 | C18 | N6 | 117.2° | 119.1° |
| C19 | C17 | H21 | 109.5° | 109.7° |
| C17 | C19 | C20 | 115.8° | 109.4° |
| C17 | C19 | H22 | 107.9° | 109.5° |
| C17 | C19 | H23 | 107.9° | 109.5° |
| O7 | C18 | N6 | 122.4° | 120.4° |
| C20 | C19 | H22 | 107.9° | 109.4° |
| C20 | C19 | H23 | 107.9° | 109.4° |
| C19 | C20 | O8 | 119.1° | 120.0° |
| C19 | C20 | N5 | 117.8° | 120.0° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| O8 | C20 | N5 | 123.1° | 120.0° |
| C20 | N5 | H24 | 120.0° | 120.0° |
| C20 | N5 | H25 | 120.0° | 119.9° |
| H24 | N5 | H25 | 120.0° | 120.1° |
| C21 | N6 | H26 | 118.9° | 121.7° |
| N6 | C21 | C22 | 106.3° | 108.9° |
| N6 | C21 | C23 | 112.0° | 109.5° |
| N6 | C21 | H27 | 109.2° | 109.6° |
| C21 | N6 | C18 | 122.2° | 116.6° |
| H26 | N6 | C18 | 118.9° | 121.7° |
| C22 | C21 | C23 | 113.2° | 109.5° |
| C22 | C21 | H27 | 108.4° | 109.5° |
| C21 | C22 | O9 | 121.8° | 120.6° |
| C21 | C22 | N7 | 115.6° | 118.8° |
| C23 | C21 | H27 | 107.8° | 109.6° |
| C21 | C23 | O10 | 113.3° | 109.5° |
| C21 | C23 | H28 | 108.5° | 109.5° |
| C21 | C23 | H29 | 108.5° | 109.5° |
| O9 | C22 | N7 | 122.6° | 120.6° |
| O10 | C23 | H28 | 108.5° | 109.5° |
| O10 | C23 | H29 | 108.5° | 109.5° |
| C23 | O10 | H30 | 109.5° | 114.0° |
| H28 | C23 | H29 | 109.5° | 109.4° |
| C24 | N7 | H31 | 116.9° | 122.3° |
| N7 | C24 | C25 | 95.9° | 108.6° |
| N7 | C24 | C26 | 115.4° | 109.6° |
| N7 | C24 | H32 | 113.3° | 109.6° |
| C24 | N7 | C22 | 126.3° | 115.5° |
| H31 | N7 | C22 | 116.9° | 122.2° |
| C25 | C24 | C26 | 107.7° | 109.6° |
| C25 | C24 | H32 | 112.2° | 109.6° |
| C24 | C25 | O11 | 118.5° | 120.4° |
| C24 | C25 | N9 | 118.2° | 119.2° |
| C26 | C24 | H32 | 111.3° | 109.8° |
| C24 | C26 | C27 | 113.6° | 109.5° |
| C24 | C26 | H33 | 108.5° | 109.5° |
| C24 | C26 | H34 | 108.4° | 109.5° |
| O11 | C25 | N9 | 123.3° | 120.4° |
| C27 | C26 | H33 | 108.4° | 109.5° |
| C27 | C26 | H34 | 108.4° | 109.5° |
| C26 | C27 | C28 | 108.8° | 109.5° |
| C26 | C27 | H35 | 109.6° | 109.5° |
| C26 | C27 | H36 | 109.6° | 109.5° |
| H33 | C26 | H34 | 109.5° | 109.4° |
| C28 | C27 | H35 | 109.6° | 109.4° |
| C28 | C27 | H36 | 109.6° | 109.5° |
| C27 | C28 | O12 | 120.8° | 120.0° |
| C27 | C28 | N8 | 116.3° | 120.1° |
| H35 | C27 | H36 | 109.4° | 109.4° |
| O12 | C28 | N8 | 122.9° | 119.9° |
| C28 | N8 | H37 | 120.0° | 119.9° |
| C28 | N8 | H38 | 120.0° | 120.0° |
| H37 | N8 | H38 | 120.0° | 120.1° |
| C29 | N9 | H39 | 117.2° | 121.7° |
| N9 | C29 | C30 | 111.2° | 108.7° |
| N9 | C29 | C31 | 113.7° | 109.6° |
| N9 | C29 | H40 | 107.4° | 109.6° |
| C29 | N9 | C25 | 125.5° | 116.5° |
| H39 | N9 | C25 | 117.3° | 121.7° |
| C30 | C29 | C31 | 111.0° | 109.6° |
| C30 | C29 | H40 | 106.8° | 109.6° |
| C29 | C30 | O13 | 122.4° | 120.5° |
| C29 | C30 | N10 | 114.9° | 119.1° |
| C31 | C29 | H40 | 106.4° | 109.7° |
| C29 | C31 | O14 | 109.5° | 109.5° |
| C29 | C31 | H41 | 109.5° | 109.4° |
| C29 | C31 | H42 | 109.4° | 109.4° |
| O13 | C30 | N10 | 122.7° | 120.5° |
| O14 | C31 | H41 | 109.5° | 109.5° |
| O14 | C31 | H42 | 109.5° | 109.5° |
| C31 | O14 | H43 | 109.5° | 114.0° |
| H41 | C31 | H42 | 109.5° | 109.5° |
| C32 | N10 | H44 | 117.0° | 122.3° |
| N10 | C32 | C33 | 110.5° | 108.8° |
| N10 | C32 | C34 | 106.4° | 109.6° |
| N10 | C32 | H45 | 110.9° | 109.6° |
| C32 | N10 | C30 | 126.0° | 115.4° |
| H44 | N10 | C30 | 117.0° | 122.3° |
| C33 | C32 | C34 | 109.4° | 109.7° |
| C33 | C32 | H45 | 109.8° | 109.5° |
| C32 | C33 | O15 | 119.9° | 120.1° |
| C32 | C33 | N1 | 118.4° | 119.9° |
| C34 | C32 | H45 | 109.7° | 109.7° |
| C32 | C34 | O16 | 110.0° | 109.5° |
| C32 | C34 | C35 | 106.7° | 109.5° |
| C32 | C34 | H46 | 110.2° | 109.5° |
| O15 | C33 | N1 | 121.6° | 120.1° |
| O16 | C34 | C35 | 108.4° | 109.5° |
| O16 | C34 | H46 | 111.5° | 109.5° |
| C34 | O16 | H47 | 109.5° | 114.0° |
| C35 | C34 | H46 | 109.9° | 109.5° |
| C34 | C35 | H48 | 109.5° | 109.5° |
| C34 | C35 | H49 | 109.4° | 109.4° |
| C34 | C35 | H50 | 109.5° | 109.4° |
| H48 | C35 | H49 | 109.5° | 109.5° |
| H48 | C35 | H50 | 109.5° | 109.5° |
| H49 | C35 | H50 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C33 | 180.0° | 179.7° |
| N1 | C1 | C2 | H2 | 121.0° | 120.0° |
| N1 | C1 | C2 | H3 | 121.0° | 120.0° |
| N1 | C1 | H2 | H3 | 117.0° | 120.0° |
| N1 | C1 | C2 | C3 | 75.0° | 167.2° |
| N1 | C1 | C2 | H4 | 45.6° | 47.2° |
| N1 | C1 | C2 | H5 | 164.3° | 72.7° |
| C1 | N1 | C33 | C32 | 178.0° | 0.7° |
| C1 | N1 | C33 | O15 | 1.9° | 179.7° |
| H1 | N1 | C1 | C2 | 113.4° | 78.0° |
| H1 | N1 | C1 | H2 | 125.6° | 42.0° |
| H1 | N1 | C1 | H3 | 7.6° | 162.0° |
| H1 | N1 | C33 | C32 | 1.9° | 179.6° |
| H1 | N1 | C33 | O15 | 178.1° | 0.0° |
| C2 | C1 | H2 | H3 | 116.9° | 120.0° |
| C1 | C2 | C3 | H4 | 120.6° | 120.0° |
| C1 | C2 | C3 | H5 | 120.6° | 120.0° |
| C1 | C2 | H4 | H5 | 118.1° | 120.0° |
| C1 | C2 | C3 | O1 | 138.2° | 18.6° |
| C2 | C1 | N1 | C33 | 66.6° | 102.4° |
| C1 | C2 | C3 | N2 | 42.3° | 161.5° |
| H2 | C1 | C2 | C3 | 164.0° | 72.8° |
| H2 | C1 | C2 | H4 | 75.4° | 167.2° |
| H2 | C1 | C2 | H5 | 43.4° | 47.3° |
| H2 | C1 | N1 | C33 | 54.4° | 137.7° |
| H3 | C1 | C2 | C3 | 46.0° | 47.2° |
| H3 | C1 | C2 | H4 | 166.6° | 72.8° |
| H3 | C1 | C2 | H5 | 74.6° | 167.2° |
| H3 | C1 | N1 | C33 | 172.4° | 17.7° |
| C3 | C2 | H4 | H5 | 118.1° | 120.0° |
| C2 | C3 | O1 | N2 | 179.5° | 180.0° |
| C2 | C3 | N2 | C4 | 174.5° | 179.9° |
| C2 | C3 | N2 | H6 | 5.5° | 0.1° |
| H4 | C2 | C3 | O1 | 101.2° | 101.4° |
| H4 | C2 | C3 | N2 | 78.3° | 78.6° |
| H5 | C2 | C3 | O1 | 17.5° | 138.6° |
| H5 | C2 | C3 | N2 | 163.0° | 41.4° |
| O1 | C3 | N2 | C4 | 6.0° | 0.0° |
| O1 | C3 | N2 | H6 | 174.0° | 180.0° |
| C4 | N2 | H6 | C3 | 180.0° | 180.0° |
| N2 | C4 | C5 | C6 | 128.0° | 119.8° |
| N2 | C4 | C5 | H7 | 114.4° | 119.8° |
| N2 | C4 | C6 | H7 | 116.9° | 120.5° |
| N2 | C4 | C5 | O2 | 22.8° | 41.8° |
| N2 | C4 | C6 | C7 | 164.2° | 172.5° |
| N2 | C4 | C6 | H8 | 43.7° | 52.5° |
| N2 | C4 | C6 | H9 | 75.2° | 67.5° |
| N2 | C4 | C5 | N3 | 161.2° | 138.2° |
| H6 | N2 | C4 | C5 | 116.9° | 72.1° |
| H6 | N2 | C4 | C6 | 113.1° | 168.2° |
| H6 | N2 | C4 | H7 | 3.1° | 47.7° |
| C5 | C4 | C6 | H7 | 117.9° | 120.4° |
| C4 | C5 | O2 | N3 | 176.0° | 180.0° |
| C5 | C4 | C6 | C7 | 70.6° | 68.3° |
| C5 | C4 | C6 | H8 | 168.9° | 171.7° |
| C5 | C4 | C6 | H9 | 50.0° | 51.7° |
| C4 | C5 | N3 | C8 | 174.9° | 179.9° |
| C4 | C5 | N3 | H11 | 5.1° | 0.2° |
| C5 | C4 | N2 | C3 | 63.1° | 107.9° |
| C6 | C4 | C5 | O2 | 150.8° | 161.6° |
| C4 | C6 | C7 | H8 | 120.5° | 120.0° |
| C4 | C6 | C7 | H9 | 120.6° | 120.0° |
| C4 | C6 | H8 | H9 | 118.3° | 120.0° |
| C4 | C6 | C7 | O3 | 55.6° | 0.0° |
| C4 | C6 | C7 | O4 | 123.7° | 180.0° |
| C6 | C4 | N2 | C3 | 66.9° | 11.8° |
| C6 | C4 | C5 | N3 | 33.2° | 18.4° |
| H7 | C4 | C5 | O2 | 91.6° | 77.9° |
| H7 | C4 | C6 | C7 | 47.3° | 52.1° |
| H7 | C4 | C6 | H8 | 73.2° | 68.0° |
| H7 | C4 | C6 | H9 | 167.9° | 172.0° |
| H7 | C4 | N2 | C3 | 177.0° | 132.3° |
| H7 | C4 | C5 | N3 | 84.4° | 102.0° |
| O2 | C5 | N3 | C8 | 9.1° | 0.1° |
| O2 | C5 | N3 | H11 | 170.9° | 179.8° |
| C7 | C6 | H8 | H9 | 118.3° | 119.9° |
| C6 | C7 | O3 | O4 | 179.2° | 180.0° |
| C6 | C7 | O4 | H10 | 179.2° | 180.0° |
| H8 | C6 | C7 | O3 | 64.9° | 120.0° |
| H8 | C6 | C7 | O4 | 115.8° | 60.0° |
| H9 | C6 | C7 | O3 | 176.1° | 120.0° |
| H9 | C6 | C7 | O4 | 3.1° | 60.0° |
| O3 | C7 | O4 | H10 | 0.0° | 0.0° |
| C8 | N3 | H11 | C5 | 180.0° | 179.9° |
| N3 | C8 | C9 | C10 | 125.5° | 119.8° |
| N3 | C8 | C9 | H12 | 118.4° | 119.8° |
| N3 | C8 | C10 | H12 | 119.4° | 120.4° |
| N3 | C8 | C9 | O5 | 154.9° | 41.3° |
| N3 | C8 | C10 | C11 | 57.6° | 175.1° |
| N3 | C8 | C10 | H13 | 177.7° | 55.0° |
| N3 | C8 | C10 | H14 | 62.4° | 64.9° |
| N3 | C8 | C9 | N4 | 28.1° | 138.7° |
| H11 | N3 | C8 | C9 | 95.7° | 33.3° |
| H11 | N3 | C8 | C10 | 27.5° | 153.1° |
| H11 | N3 | C8 | H12 | 146.3° | 86.5° |
| C9 | C8 | C10 | H12 | 116.4° | 120.3° |
| C8 | C9 | O5 | N4 | 176.8° | 180.0° |
| C9 | C8 | C10 | C11 | 178.1° | 55.7° |
| C9 | C8 | C10 | H13 | 58.1° | 64.3° |
| C9 | C8 | C10 | H14 | 61.8° | 175.8° |
| C8 | C9 | N4 | C17 | 162.0° | 179.8° |
| C8 | C9 | N4 | H20 | 18.0° | 0.2° |
| C9 | C8 | N3 | C5 | 84.2° | 146.8° |
| C10 | C8 | C9 | O5 | 29.3° | 161.1° |
| C8 | C10 | C11 | H13 | 120.1° | 120.0° |
| C8 | C10 | C11 | H14 | 120.0° | 120.0° |
| C8 | C10 | H13 | H14 | 119.9° | 119.9° |
| C8 | C10 | C11 | C12 | 118.7° | 124.2° |
| C8 | C10 | C11 | C13 | 59.9° | 56.0° |
| C10 | C8 | N3 | C5 | 152.6° | 27.0° |
| C10 | C8 | C9 | N4 | 153.6° | 18.9° |
| H12 | C8 | C9 | O5 | 86.7° | 78.5° |
| H12 | C8 | C10 | C11 | 61.8° | 64.6° |
| H12 | C8 | C10 | H13 | 58.2° | 175.4° |
| H12 | C8 | C10 | H14 | 178.2° | 55.4° |
| H12 | C8 | N3 | C5 | 33.8° | 93.5° |
| H12 | C8 | C9 | N4 | 90.3° | 101.5° |
| O5 | C9 | N4 | C17 | 15.0° | 0.2° |
| O5 | C9 | N4 | H20 | 165.0° | 179.9° |
| C11 | C10 | H13 | H14 | 119.9° | 120.1° |
| C10 | C11 | C12 | C13 | 178.6° | 179.8° |
| C10 | C11 | C12 | C14 | 177.2° | 180.0° |
| C10 | C11 | C12 | H15 | 2.8° | 0.0° |
| C10 | C11 | C13 | C15 | 176.9° | 180.0° |
| C10 | C11 | C13 | H16 | 3.1° | 0.0° |
| H13 | C10 | C11 | C12 | 121.3° | 4.2° |
| H13 | C10 | C11 | C13 | 60.2° | 176.0° |
| H14 | C10 | C11 | C12 | 1.3° | 115.8° |
| H14 | C10 | C11 | C13 | 179.9° | 63.9° |
| C11 | C12 | C14 | H15 | 180.0° | 180.0° |
| C12 | C11 | C13 | C15 | 1.6° | 0.2° |
| C12 | C11 | C13 | H16 | 178.4° | 179.7° |
| C11 | C12 | C14 | C16 | 0.3° | 0.0° |
| C11 | C12 | C14 | H17 | 179.8° | 180.0° |
| C13 | C11 | C12 | C14 | 1.4° | 0.3° |
| C13 | C11 | C12 | H15 | 178.6° | 179.8° |
| C11 | C13 | C15 | H16 | 180.0° | 179.9° |
| C11 | C13 | C15 | C16 | 0.8° | 0.1° |
| C11 | C13 | C15 | H18 | 179.2° | 180.0° |
| C12 | C14 | C16 | H17 | 180.0° | 180.0° |
| C12 | C14 | C16 | C15 | 0.6° | 0.3° |
| C12 | C14 | C16 | O6 | 179.1° | 180.0° |
| H15 | C12 | C14 | C16 | 179.8° | 180.0° |
| H15 | C12 | C14 | H17 | 0.2° | 0.0° |
| C13 | C15 | C16 | C14 | 0.4° | 0.3° |
| C13 | C15 | C16 | H18 | 180.0° | 180.0° |
| C13 | C15 | C16 | O6 | 179.4° | 179.9° |
| H16 | C13 | C15 | C16 | 179.2° | 180.0° |
| H16 | C13 | C15 | H18 | 0.8° | 0.0° |
| C14 | C16 | C15 | O6 | 179.8° | 179.7° |
| C14 | C16 | C15 | H18 | 179.6° | 179.7° |
| C14 | C16 | O6 | H19 | 180.0° | 90.0° |
| H17 | C14 | C16 | C15 | 179.4° | 179.7° |
| H17 | C14 | C16 | O6 | 0.9° | 0.0° |
| C15 | C16 | O6 | H19 | 0.2° | 89.8° |
| H18 | C15 | C16 | O6 | 0.6° | 0.0° |
| C17 | N4 | H20 | C9 | 180.0° | 179.9° |
| N4 | C17 | C18 | C19 | 118.7° | 119.8° |
| N4 | C17 | C18 | H21 | 120.3° | 119.8° |
| N4 | C17 | C19 | H21 | 122.5° | 120.4° |
| N4 | C17 | C18 | O7 | 142.2° | 41.3° |
| N4 | C17 | C19 | C20 | 167.1° | 65.0° |
| N4 | C17 | C19 | H22 | 46.2° | 175.0° |
| N4 | C17 | C19 | H23 | 71.9° | 55.0° |
| N4 | C17 | C18 | N6 | 37.1° | 138.8° |
| H20 | N4 | C17 | C18 | 98.1° | 42.3° |
| H20 | N4 | C17 | C19 | 20.8° | 77.5° |
| H20 | N4 | C17 | H21 | 142.2° | 162.0° |
| C18 | C17 | C19 | H21 | 121.5° | 120.4° |
| C17 | C18 | O7 | N6 | 179.3° | 179.9° |
| C18 | C17 | C19 | C20 | 51.1° | 175.8° |
| C18 | C17 | C19 | H22 | 69.9° | 55.8° |
| C18 | C17 | C19 | H23 | 172.0° | 64.2° |
| C17 | C18 | N6 | C21 | 177.4° | 179.7° |
| C17 | C18 | N6 | H26 | 2.7° | 0.3° |
| C18 | C17 | N4 | C9 | 81.8° | 137.7° |
| C19 | C17 | C18 | O7 | 99.1° | 78.5° |
| C17 | C19 | C20 | H22 | 120.9° | 120.0° |
| C17 | C19 | C20 | H23 | 120.9° | 120.0° |
| C17 | C19 | H22 | H23 | 117.1° | 120.1° |
| C17 | C19 | C20 | O8 | 133.4° | 0.0° |
| C17 | C19 | C20 | N5 | 48.2° | 180.0° |
| C19 | C17 | N4 | C9 | 159.2° | 102.6° |
| C19 | C17 | C18 | N6 | 81.6° | 101.5° |
| H21 | C17 | C18 | O7 | 21.9° | 161.0° |
| H21 | C17 | C19 | C20 | 70.4° | 55.4° |
| H21 | C17 | C19 | H22 | 168.7° | 64.6° |
| H21 | C17 | C19 | H23 | 50.5° | 175.4° |
| H21 | C17 | N4 | C9 | 37.8° | 17.9° |
| H21 | C17 | C18 | N6 | 157.3° | 19.0° |
| O7 | C18 | N6 | C21 | 3.4° | 0.2° |
| O7 | C18 | N6 | H26 | 176.6° | 179.8° |
| C20 | C19 | H22 | H23 | 117.2° | 119.9° |
| C19 | C20 | O8 | N5 | 178.2° | 180.0° |
| C19 | C20 | N5 | H24 | 178.2° | 0.0° |
| C19 | C20 | N5 | H25 | 1.8° | 180.0° |
| H22 | C19 | C20 | O8 | 12.5° | 120.0° |
| H22 | C19 | C20 | N5 | 169.2° | 60.0° |
| H23 | C19 | C20 | O8 | 105.7° | 120.0° |
| H23 | C19 | C20 | N5 | 72.7° | 60.0° |
| O8 | C20 | N5 | H24 | 0.0° | 179.9° |
| O8 | C20 | N5 | H25 | 180.0° | 0.0° |
| C20 | N5 | H24 | H25 | 180.0° | 179.9° |
| C21 | N6 | H26 | C18 | 180.0° | 180.0° |
| N6 | C21 | C22 | C23 | 123.3° | 119.8° |
| N6 | C21 | C22 | H27 | 117.2° | 119.9° |
| N6 | C21 | C23 | H27 | 120.1° | 120.3° |
| N6 | C21 | C22 | O9 | 128.5° | 33.7° |
| N6 | C21 | C23 | O10 | 52.5° | 65.0° |
| N6 | C21 | C23 | H28 | 173.0° | 55.0° |
| N6 | C21 | C23 | H29 | 68.1° | 175.0° |
| N6 | C21 | C22 | N7 | 48.6° | 146.2° |
| H26 | N6 | C21 | C22 | 91.2° | 38.5° |
| H26 | N6 | C21 | C23 | 32.9° | 81.3° |
| H26 | N6 | C21 | H27 | 152.2° | 158.3° |
| C22 | C21 | C23 | H27 | 119.8° | 120.2° |
| C21 | C22 | O9 | N7 | 176.8° | 179.9° |
| C22 | C21 | C23 | O10 | 67.6° | 175.5° |
| C22 | C21 | C23 | H28 | 52.9° | 64.4° |
| C22 | C21 | C23 | H29 | 171.8° | 55.6° |
| C21 | C22 | N7 | C24 | 162.2° | 179.8° |
| C21 | C22 | N7 | H31 | 17.7° | 0.1° |
| C22 | C21 | N6 | C18 | 88.9° | 141.5° |
| C23 | C21 | C22 | O9 | 108.2° | 86.1° |
| C21 | C23 | O10 | H28 | 120.5° | 120.0° |
| C21 | C23 | O10 | H29 | 120.6° | 120.0° |
| C21 | C23 | H28 | H29 | 118.3° | 120.0° |
| C21 | C23 | O10 | H30 | 58.6° | 180.0° |
| C23 | C21 | N6 | C18 | 147.1° | 98.7° |
| C23 | C21 | C22 | N7 | 74.7° | 94.0° |
| H27 | C21 | C22 | O9 | 11.3° | 153.6° |
| H27 | C21 | C23 | O10 | 172.6° | 55.3° |
| H27 | C21 | C23 | H28 | 66.9° | 175.3° |
| H27 | C21 | C23 | H29 | 52.0° | 64.7° |
| H27 | C21 | N6 | C18 | 27.8° | 21.7° |
| H27 | C21 | C22 | N7 | 165.8° | 26.3° |
| O9 | C22 | N7 | C24 | 14.8° | 0.3° |
| O9 | C22 | N7 | H31 | 165.2° | 179.8° |
| O10 | C23 | H28 | H29 | 118.3° | 120.0° |
| H28 | C23 | O10 | H30 | 179.1° | 59.9° |
| H29 | C23 | O10 | H30 | 62.0° | 60.0° |
| C24 | N7 | H31 | C22 | 180.0° | 179.9° |
| N7 | C24 | C25 | C26 | 119.0° | 119.7° |
| N7 | C24 | C25 | H32 | 118.1° | 119.7° |
| N7 | C24 | C26 | H32 | 130.9° | 120.4° |
| N7 | C24 | C25 | O11 | 15.3° | 1.3° |
| N7 | C24 | C26 | C27 | 70.8° | 179.3° |
| N7 | C24 | C26 | H33 | 49.8° | 60.8° |
| N7 | C24 | C26 | H34 | 168.5° | 59.2° |
| N7 | C24 | C25 | N9 | 166.7° | 178.7° |
| H31 | N7 | C24 | C25 | 32.5° | 57.3° |
| H31 | N7 | C24 | C26 | 80.3° | 177.0° |
| H31 | N7 | C24 | H32 | 149.7° | 62.4° |
| C25 | C24 | C26 | H32 | 123.4° | 120.5° |
| C24 | C25 | O11 | N9 | 177.9° | 180.0° |
| C25 | C24 | C26 | C27 | 176.6° | 60.2° |
| C25 | C24 | C26 | H33 | 55.9° | 179.8° |
| C25 | C24 | C26 | H34 | 62.8° | 59.9° |
| C24 | C25 | N9 | C29 | 174.5° | 179.4° |
| C24 | C25 | N9 | H39 | 5.5° | 0.6° |
| C25 | C24 | N7 | C22 | 147.5° | 122.9° |
| C26 | C24 | C25 | O11 | 103.7° | 121.0° |
| C24 | C26 | C27 | H33 | 120.6° | 120.0° |
| C24 | C26 | C27 | H34 | 120.6° | 120.0° |
| C24 | C26 | H33 | H34 | 118.1° | 120.0° |
| C24 | C26 | C27 | C28 | 176.0° | 173.3° |
| C24 | C26 | C27 | H35 | 64.0° | 66.7° |
| C24 | C26 | C27 | H36 | 56.1° | 53.2° |
| C26 | C24 | C25 | N9 | 74.2° | 59.0° |
| C26 | C24 | N7 | C22 | 99.7° | 3.1° |
| H32 | C24 | C25 | O11 | 133.4° | 118.4° |
| H32 | C24 | C26 | C27 | 60.1° | 60.3° |
| H32 | C24 | C26 | H33 | 179.3° | 59.7° |
| H32 | C24 | C26 | H34 | 60.6° | 179.6° |
| H32 | C24 | C25 | N9 | 48.6° | 61.6° |
| H32 | C24 | N7 | C22 | 30.2° | 117.4° |
| O11 | C25 | N9 | C29 | 3.3° | 0.6° |
| O11 | C25 | N9 | H39 | 176.7° | 179.4° |
| C27 | C26 | H33 | H34 | 118.1° | 120.1° |
| C26 | C27 | C28 | H35 | 119.9° | 120.0° |
| C26 | C27 | C28 | H36 | 119.9° | 120.1° |
| C26 | C27 | H35 | H36 | 120.3° | 120.0° |
| C26 | C27 | C28 | O12 | 94.8° | 0.0° |
| C26 | C27 | C28 | N8 | 84.2° | 180.0° |
| H33 | C26 | C27 | C28 | 55.4° | 53.3° |
| H33 | C26 | C27 | H35 | 175.3° | 173.3° |
| H33 | C26 | C27 | H36 | 64.6° | 66.8° |
| H34 | C26 | C27 | C28 | 63.4° | 66.7° |
| H34 | C26 | C27 | H35 | 56.6° | 53.3° |
| H34 | C26 | C27 | H36 | 176.7° | 173.2° |
| C28 | C27 | H35 | H36 | 120.3° | 119.9° |
| C27 | C28 | O12 | N8 | 178.9° | 180.0° |
| C27 | C28 | N8 | H37 | 178.9° | 0.0° |
| C27 | C28 | N8 | H38 | 1.1° | 180.0° |
| H35 | C27 | C28 | O12 | 25.2° | 120.0° |
| H35 | C27 | C28 | N8 | 155.9° | 59.9° |
| H36 | C27 | C28 | O12 | 145.3° | 120.1° |
| H36 | C27 | C28 | N8 | 35.8° | 59.9° |
| O12 | C28 | N8 | H37 | 0.0° | 180.0° |
| O12 | C28 | N8 | H38 | 180.0° | 0.0° |
| C28 | N8 | H37 | H38 | 179.9° | 180.0° |
| C29 | N9 | H39 | C25 | 180.0° | 180.0° |
| N9 | C29 | C30 | C31 | 127.6° | 119.8° |
| N9 | C29 | C30 | H40 | 116.9° | 119.8° |
| N9 | C29 | C31 | H40 | 118.0° | 120.4° |
| N9 | C29 | C30 | O13 | 126.8° | 7.8° |
| N9 | C29 | C31 | O14 | 56.1° | 65.0° |
| N9 | C29 | C31 | H41 | 176.1° | 175.0° |
| N9 | C29 | C31 | H42 | 63.9° | 55.0° |
| N9 | C29 | C30 | N10 | 51.1° | 172.2° |
| H39 | N9 | C29 | C30 | 130.3° | 125.3° |
| H39 | N9 | C29 | C31 | 103.6° | 114.9° |
| H39 | N9 | C29 | H40 | 13.8° | 5.6° |
| C30 | C29 | C31 | H40 | 115.8° | 120.4° |
| C29 | C30 | O13 | N10 | 177.7° | 180.0° |
| C30 | C29 | C31 | O14 | 177.7° | 175.8° |
| C30 | C29 | C31 | H41 | 57.6° | 55.8° |
| C30 | C29 | C31 | H42 | 62.3° | 64.2° |
| C29 | C30 | N10 | C32 | 176.5° | 179.9° |
| C29 | C30 | N10 | H44 | 3.5° | 0.1° |
| C30 | C29 | N9 | C25 | 49.7° | 54.7° |
| C31 | C29 | C30 | O13 | 0.9° | 127.6° |
| C29 | C31 | O14 | H41 | 120.0° | 120.0° |
| C29 | C31 | O14 | H42 | 120.0° | 120.0° |
| C29 | C31 | H41 | H42 | 119.9° | 119.9° |
| C29 | C31 | O14 | H43 | 80.8° | 180.0° |
| C31 | C29 | N9 | C25 | 76.4° | 65.0° |
| C31 | C29 | C30 | N10 | 178.7° | 52.5° |
| H40 | C29 | C30 | O13 | 116.4° | 112.0° |
| H40 | C29 | C31 | O14 | 61.9° | 55.4° |
| H40 | C29 | C31 | H41 | 58.1° | 64.6° |
| H40 | C29 | C31 | H42 | 178.1° | 175.5° |
| H40 | C29 | N9 | C25 | 166.2° | 174.5° |
| H40 | C29 | C30 | N10 | 65.8° | 68.0° |
| O13 | C30 | N10 | C32 | 5.6° | 0.2° |
| O13 | C30 | N10 | H44 | 174.4° | 179.9° |
| O14 | C31 | H41 | H42 | 120.0° | 120.1° |
| H41 | C31 | O14 | H43 | 159.1° | 60.1° |
| H42 | C31 | O14 | H43 | 39.1° | 60.0° |
| C32 | N10 | H44 | C30 | 180.0° | 180.0° |
| N10 | C32 | C33 | C34 | 116.8° | 119.8° |
| N10 | C32 | C33 | H45 | 122.7° | 119.7° |
| N10 | C32 | C34 | H45 | 120.1° | 120.3° |
| N10 | C32 | C33 | O15 | 165.3° | 15.6° |
| N10 | C32 | C34 | O16 | 40.0° | 53.6° |
| N10 | C32 | C34 | C35 | 77.4° | 66.4° |
| N10 | C32 | C34 | H46 | 163.3° | 173.6° |
| N10 | C32 | C33 | N1 | 14.6° | 164.8° |
| H44 | N10 | C32 | C33 | 87.1° | 6.0° |
| H44 | N10 | C32 | C34 | 31.6° | 114.0° |
| H44 | N10 | C32 | H45 | 150.9° | 125.7° |
| C33 | C32 | C34 | H45 | 120.5° | 120.3° |
| C32 | C33 | O15 | N1 | 179.9° | 179.6° |
| C33 | C32 | C34 | O16 | 79.4° | 65.8° |
| C33 | C32 | C34 | C35 | 163.2° | 174.3° |
| C33 | C32 | C34 | H46 | 43.9° | 54.2° |
| C33 | C32 | N10 | C30 | 93.0° | 174.1° |
| C34 | C32 | C33 | O15 | 48.5° | 104.2° |
| C32 | C34 | O16 | C35 | 116.3° | 120.0° |
| C32 | C34 | O16 | H46 | 122.6° | 120.0° |
| C32 | C34 | C35 | H46 | 119.5° | 120.0° |
| C32 | C34 | O16 | H47 | 180.0° | 60.0° |
| C32 | C34 | C35 | H48 | 180.0° | 76.7° |
| C32 | C34 | C35 | H49 | 60.0° | 163.2° |
| C32 | C34 | C35 | H50 | 60.0° | 43.3° |
| C34 | C32 | C33 | N1 | 131.5° | 75.4° |
| C34 | C32 | N10 | C30 | 148.4° | 66.0° |
| H45 | C32 | C33 | O15 | 72.0° | 135.3° |
| H45 | C32 | C34 | O16 | 160.1° | 173.9° |
| H45 | C32 | C34 | C35 | 42.7° | 53.9° |
| H45 | C32 | C34 | H46 | 76.6° | 66.1° |
| H45 | C32 | C33 | N1 | 108.1° | 45.1° |
| H45 | C32 | N10 | C30 | 29.1° | 54.4° |
| O16 | C34 | C35 | H46 | 122.1° | 120.0° |
| O16 | C34 | C35 | H48 | 61.6° | 43.3° |
| O16 | C34 | C35 | H49 | 178.4° | 76.8° |
| O16 | C34 | C35 | H50 | 58.4° | 163.3° |
| C35 | C34 | O16 | H47 | 63.7° | 60.0° |
| C34 | C35 | H48 | H49 | 120.0° | 120.0° |
| C34 | C35 | H48 | H50 | 120.0° | 120.0° |
| C34 | C35 | H49 | H50 | 120.0° | 119.9° |
| H46 | C34 | O16 | H47 | 57.5° | 180.0° |
| H46 | C34 | C35 | H48 | 60.5° | 163.3° |
| H46 | C34 | C35 | H49 | 59.5° | 43.2° |
| H46 | C34 | C35 | H50 | 179.5° | 76.7° |
| H48 | C35 | H49 | H50 | 120.0° | 120.0° |
