PRD_000401
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | sing | 1.35Å | 1.33Å | |
| O1 | C16 | sing | 1.45Å | 1.41Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C16 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | O2 | doub | 1.22Å | 1.22Å | |
| C7 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C8 | sing | 1.46Å | 1.42Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C17 | sing | 1.53Å | 1.55Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | O3 | sing | 1.43Å | 1.41Å | |
| C17 | C18 | sing | 1.51Å | 1.55Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å | |
| C18 | O4 | doub | 1.21Å | 1.22Å | |
| N2 | C19 | sing | 1.46Å | 1.47Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C19 | C21 | sing | 1.53Å | 1.49Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | O5 | doub | 1.21Å | 1.21Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C27 | doub | 1.38Å | 1.37Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| N3 | C28 | sing | 1.47Å | 1.47Å | |
| N3 | H28 | sing | 0.97Å | 1.00Å | |
| C28 | C29 | sing | 1.51Å | 1.52Å | |
| C28 | C30 | sing | 1.53Å | 1.50Å | |
| C28 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | O6 | doub | 1.21Å | 1.24Å | |
| C30 | C31 | sing | 1.53Å | 1.51Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.51Å | 1.51Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C31 | H33 | sing | 1.09Å | 1.10Å | |
| C32 | O7 | doub | 1.21Å | 1.26Å | |
| C32 | O8 | sing | 1.34Å | 1.26Å | |
| O8 | H34 | sing | 0.97Å | 0.95Å | |
| N4 | C33 | sing | 1.47Å | 1.46Å | |
| N4 | H35 | sing | 0.97Å | 1.00Å | |
| C33 | C34 | sing | 1.51Å | 1.51Å | |
| C33 | C35 | sing | 1.53Å | 1.53Å | |
| C33 | H36 | sing | 1.09Å | 1.10Å | |
| C34 | O9 | doub | 1.21Å | 1.23Å | |
| C35 | C36 | sing | 1.53Å | 1.52Å | |
| C35 | H37 | sing | 1.09Å | 1.10Å | |
| C35 | H38 | sing | 1.09Å | 1.10Å | |
| C36 | C37 | sing | 1.51Å | 1.51Å | |
| C36 | H39 | sing | 1.09Å | 1.10Å | |
| C36 | H40 | sing | 1.09Å | 1.10Å | |
| C37 | O10 | doub | 1.21Å | 1.25Å | |
| C37 | O11 | sing | 1.34Å | 1.25Å | |
| O11 | H41 | sing | 0.97Å | 0.95Å | |
| N5 | H42 | sing | 0.97Å | 1.00Å | |
| N5 | H43 | sing | 0.97Å | 1.00Å | |
| C18 | N2 | sing | 1.35Å | 1.33Å | |
| C34 | N5 | sing | 1.35Å | 1.24Å | |
| C20 | N3 | sing | 1.35Å | 1.35Å | |
| C29 | N4 | sing | 1.35Å | 1.31Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O1 | C16 | 120.1° | 117.0° |
| O1 | C7 | O2 | 125.6° | 120.0° |
| O1 | C7 | N1 | 110.6° | 120.1° |
| O1 | C16 | C4 | 104.6° | 109.5° |
| O1 | C16 | H15 | 110.7° | 109.5° |
| O1 | C16 | H16 | 110.7° | 109.5° |
| C2 | C1 | C6 | 119.4° | 120.0° |
| C2 | C1 | H1 | 120.3° | 120.0° |
| C1 | C2 | C3 | 122.1° | 120.0° |
| C1 | C2 | H2 | 119.0° | 120.0° |
| C6 | C1 | H1 | 120.3° | 120.0° |
| C1 | C6 | C5 | 117.1° | 120.0° |
| C1 | C6 | H5 | 121.4° | 120.0° |
| C3 | C2 | H2 | 118.9° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | C5 | 115.2° | 120.0° |
| C3 | C4 | C16 | 122.7° | 120.0° |
| C5 | C4 | C16 | 122.1° | 120.0° |
| C4 | C5 | C6 | 125.9° | 120.0° |
| C4 | C5 | H4 | 117.0° | 120.0° |
| C4 | C16 | H15 | 110.7° | 109.5° |
| C4 | C16 | H16 | 110.7° | 109.5° |
| C6 | C5 | H4 | 117.0° | 120.0° |
| C5 | C6 | H5 | 121.4° | 120.0° |
| O2 | C7 | N1 | 123.8° | 120.0° |
| C7 | N1 | C8 | 125.5° | 120.0° |
| C7 | N1 | H6 | 117.2° | 120.0° |
| C8 | N1 | H6 | 117.3° | 120.0° |
| N1 | C8 | C9 | 109.3° | 109.5° |
| N1 | C8 | C17 | 108.7° | 109.5° |
| N1 | C8 | H7 | 110.5° | 109.5° |
| C9 | C8 | C17 | 110.9° | 109.5° |
| C9 | C8 | H7 | 108.7° | 109.5° |
| C8 | C9 | C10 | 116.3° | 109.5° |
| C8 | C9 | H8 | 107.7° | 109.5° |
| C8 | C9 | H9 | 107.7° | 109.5° |
| C17 | C8 | H7 | 108.7° | 109.4° |
| C8 | C17 | O3 | 108.6° | 109.4° |
| C8 | C17 | C18 | 108.2° | 109.5° |
| C8 | C17 | H17 | 108.5° | 109.5° |
| C10 | C9 | H8 | 107.8° | 109.5° |
| C10 | C9 | H9 | 107.7° | 109.4° |
| C9 | C10 | C11 | 121.5° | 119.9° |
| C9 | C10 | C15 | 122.1° | 120.0° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| C11 | C10 | C15 | 116.5° | 120.0° |
| C10 | C11 | C12 | 120.6° | 120.0° |
| C10 | C11 | H10 | 119.8° | 120.1° |
| C10 | C15 | C14 | 121.3° | 120.0° |
| C10 | C15 | H14 | 119.3° | 120.0° |
| C12 | C11 | H10 | 119.7° | 120.0° |
| C11 | C12 | C13 | 122.9° | 120.0° |
| C11 | C12 | H11 | 118.6° | 120.0° |
| C13 | C12 | H11 | 118.6° | 120.0° |
| C12 | C13 | C14 | 116.4° | 120.0° |
| C12 | C13 | H12 | 121.8° | 120.0° |
| C14 | C13 | H12 | 121.8° | 120.0° |
| C13 | C14 | C15 | 122.3° | 120.0° |
| C13 | C14 | H13 | 118.8° | 120.0° |
| C15 | C14 | H13 | 118.9° | 120.0° |
| C14 | C15 | H14 | 119.4° | 120.1° |
| H15 | C16 | H16 | 109.5° | 109.4° |
| O3 | C17 | C18 | 112.6° | 109.4° |
| O3 | C17 | H17 | 110.4° | 109.5° |
| C17 | O3 | H18 | 109.5° | 114.1° |
| C18 | C17 | H17 | 108.5° | 109.5° |
| C17 | C18 | O4 | 117.7° | 120.0° |
| C17 | C18 | N2 | 123.0° | 120.0° |
| O4 | C18 | N2 | 118.3° | 120.0° |
| C19 | N2 | H19 | 118.5° | 120.0° |
| N2 | C19 | C20 | 110.7° | 109.5° |
| N2 | C19 | C21 | 113.7° | 109.5° |
| N2 | C19 | H20 | 106.0° | 109.4° |
| C19 | N2 | C18 | 122.9° | 120.0° |
| H19 | N2 | C18 | 118.6° | 120.0° |
| C20 | C19 | C21 | 114.4° | 109.5° |
| C20 | C19 | H20 | 105.4° | 109.5° |
| C19 | C20 | O5 | 116.8° | 119.9° |
| C19 | C20 | N3 | 118.5° | 120.0° |
| C21 | C19 | H20 | 105.7° | 109.5° |
| C19 | C21 | C22 | 119.4° | 109.5° |
| C19 | C21 | H21 | 106.9° | 109.4° |
| C19 | C21 | H22 | 107.0° | 109.5° |
| O5 | C20 | N3 | 124.6° | 120.0° |
| C22 | C21 | H21 | 107.0° | 109.5° |
| C22 | C21 | H22 | 106.9° | 109.5° |
| C21 | C22 | C23 | 120.7° | 120.0° |
| C21 | C22 | C24 | 120.0° | 120.0° |
| H21 | C21 | H22 | 109.4° | 109.5° |
| C23 | C22 | C24 | 119.3° | 120.0° |
| C22 | C23 | C25 | 121.3° | 120.0° |
| C22 | C23 | H23 | 119.4° | 120.0° |
| C22 | C24 | C26 | 119.6° | 120.0° |
| C22 | C24 | H24 | 120.2° | 120.0° |
| C25 | C23 | H23 | 119.4° | 120.0° |
| C23 | C25 | C27 | 119.0° | 120.0° |
| C23 | C25 | H25 | 120.5° | 120.0° |
| C26 | C24 | H24 | 120.2° | 120.0° |
| C24 | C26 | C27 | 120.2° | 120.0° |
| C24 | C26 | H26 | 119.8° | 120.0° |
| C27 | C25 | H25 | 120.5° | 120.0° |
| C25 | C27 | C26 | 120.7° | 120.0° |
| C25 | C27 | H27 | 119.6° | 120.0° |
| C27 | C26 | H26 | 119.9° | 120.0° |
| C26 | C27 | H27 | 119.7° | 120.0° |
| C28 | N3 | H28 | 116.7° | 120.0° |
| N3 | C28 | C29 | 111.5° | 109.5° |
| N3 | C28 | C30 | 112.0° | 109.5° |
| N3 | C28 | H29 | 107.3° | 109.5° |
| C28 | N3 | C20 | 126.7° | 120.0° |
| H28 | N3 | C20 | 116.7° | 120.0° |
| C29 | C28 | C30 | 111.9° | 109.4° |
| C29 | C28 | H29 | 106.7° | 109.5° |
| C28 | C29 | O6 | 116.0° | 120.0° |
| C28 | C29 | N4 | 118.9° | 120.0° |
| C30 | C28 | H29 | 107.0° | 109.5° |
| C28 | C30 | C31 | 120.7° | 109.4° |
| C28 | C30 | H30 | 106.6° | 109.5° |
| C28 | C30 | H31 | 106.6° | 109.5° |
| O6 | C29 | N4 | 125.1° | 120.0° |
| C31 | C30 | H30 | 106.6° | 109.5° |
| C31 | C30 | H31 | 106.6° | 109.5° |
| C30 | C31 | C32 | 115.0° | 109.5° |
| C30 | C31 | H32 | 108.1° | 109.5° |
| C30 | C31 | H33 | 108.0° | 109.5° |
| H30 | C30 | H31 | 109.5° | 109.5° |
| C32 | C31 | H32 | 108.1° | 109.5° |
| C32 | C31 | H33 | 108.1° | 109.4° |
| C31 | C32 | O7 | 115.0° | 120.0° |
| C31 | C32 | O8 | 121.7° | 120.0° |
| H32 | C31 | H33 | 109.5° | 109.5° |
| O7 | C32 | O8 | 122.9° | 120.1° |
| C32 | O8 | H34 | 109.5° | 116.9° |
| C33 | N4 | H35 | 118.7° | 120.0° |
| N4 | C33 | C34 | 112.4° | 109.5° |
| N4 | C33 | C35 | 107.6° | 109.5° |
| N4 | C33 | H36 | 108.4° | 109.4° |
| C33 | N4 | C29 | 122.6° | 120.0° |
| H35 | N4 | C29 | 118.7° | 120.0° |
| C34 | C33 | C35 | 112.8° | 109.5° |
| C34 | C33 | H36 | 107.8° | 109.5° |
| C33 | C34 | O9 | 121.8° | 120.0° |
| C33 | C34 | N5 | 121.1° | 120.0° |
| C35 | C33 | H36 | 107.6° | 109.5° |
| C33 | C35 | C36 | 111.3° | 109.5° |
| C33 | C35 | H37 | 109.0° | 109.4° |
| C33 | C35 | H38 | 109.0° | 109.4° |
| O9 | C34 | N5 | 116.9° | 120.0° |
| C36 | C35 | H37 | 109.0° | 109.5° |
| C36 | C35 | H38 | 109.0° | 109.5° |
| C35 | C36 | C37 | 114.7° | 109.5° |
| C35 | C36 | H39 | 108.1° | 109.5° |
| C35 | C36 | H40 | 108.1° | 109.5° |
| H37 | C35 | H38 | 109.5° | 109.5° |
| C37 | C36 | H39 | 108.2° | 109.5° |
| C37 | C36 | H40 | 108.2° | 109.5° |
| C36 | C37 | O10 | 116.6° | 120.0° |
| C36 | C37 | O11 | 120.3° | 120.0° |
| H39 | C36 | H40 | 109.5° | 109.5° |
| O10 | C37 | O11 | 123.2° | 120.0° |
| C37 | O11 | H41 | 109.5° | 117.0° |
| H42 | N5 | H43 | 120.0° | 119.9° |
| H42 | N5 | C34 | 120.0° | 120.0° |
| H43 | N5 | C34 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | O1 | C16 | C4 | 163.0° | 180.0° |
| O1 | C7 | O2 | N1 | 177.2° | 180.0° |
| O1 | C7 | N1 | C8 | 178.3° | 180.0° |
| O1 | C7 | N1 | H6 | 1.7° | 0.0° |
| C7 | O1 | C16 | H15 | 43.8° | 60.0° |
| C7 | O1 | C16 | H16 | 77.8° | 60.0° |
| O1 | C16 | C4 | C3 | 80.7° | 90.0° |
| O1 | C16 | C4 | C5 | 99.1° | 90.1° |
| O1 | C16 | C4 | H15 | 119.2° | 120.0° |
| O1 | C16 | C4 | H16 | 119.2° | 120.0° |
| C16 | O1 | C7 | O2 | 3.3° | 0.0° |
| C16 | O1 | C7 | N1 | 179.2° | 180.0° |
| O1 | C16 | H15 | H16 | 122.3° | 120.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.4° | 0.2° |
| C1 | C2 | C3 | H3 | 179.6° | 179.9° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H5 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H5 | 180.0° | 179.9° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 179.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.5° |
| H1 | C1 | C6 | C5 | 180.0° | 179.7° |
| H1 | C1 | C6 | H5 | 0.1° | 0.4° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.2° |
| C2 | C3 | C4 | C16 | 179.8° | 179.9° |
| H2 | C2 | C3 | C4 | 179.6° | 180.0° |
| H2 | C2 | C3 | H3 | 0.4° | 0.1° |
| C3 | C4 | C5 | C16 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | H4 | 179.7° | 179.9° |
| C3 | C4 | C16 | H15 | 160.0° | 30.0° |
| C3 | C4 | C16 | H16 | 38.5° | 149.9° |
| H3 | C3 | C4 | C5 | 179.6° | 179.9° |
| H3 | C3 | C4 | C16 | 0.2° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C16 | H15 | 20.1° | 149.9° |
| C5 | C4 | C16 | H16 | 141.7° | 30.0° |
| C16 | C4 | C5 | C6 | 179.9° | 180.0° |
| C16 | C4 | C5 | H4 | 0.1° | 0.0° |
| C4 | C16 | H15 | H16 | 122.3° | 120.0° |
| H4 | C5 | C6 | H5 | 0.0° | 0.1° |
| O2 | C7 | N1 | C8 | 4.1° | 0.0° |
| O2 | C7 | N1 | H6 | 175.9° | 180.0° |
| C7 | N1 | C8 | H6 | 180.0° | 180.0° |
| C7 | N1 | C8 | C9 | 116.1° | 91.3° |
| C7 | N1 | C8 | C17 | 122.7° | 148.7° |
| C7 | N1 | C8 | H7 | 3.5° | 28.7° |
| N1 | C8 | C9 | C17 | 119.8° | 120.0° |
| N1 | C8 | C9 | H7 | 120.8° | 120.0° |
| N1 | C8 | C17 | H7 | 120.4° | 120.0° |
| N1 | C8 | C9 | C10 | 179.7° | 65.0° |
| N1 | C8 | C9 | H8 | 58.7° | 55.0° |
| N1 | C8 | C9 | H9 | 59.3° | 175.0° |
| N1 | C8 | C17 | O3 | 47.1° | 58.4° |
| N1 | C8 | C17 | C18 | 75.4° | 61.6° |
| N1 | C8 | C17 | H17 | 167.1° | 178.4° |
| H6 | N1 | C8 | C9 | 63.8° | 88.7° |
| H6 | N1 | C8 | C17 | 57.3° | 31.3° |
| H6 | N1 | C8 | H7 | 176.5° | 151.3° |
| C9 | C8 | C17 | H7 | 119.5° | 120.0° |
| C8 | C9 | C10 | H8 | 121.0° | 120.0° |
| C8 | C9 | C10 | H9 | 121.0° | 120.0° |
| C8 | C9 | H8 | H9 | 116.9° | 120.0° |
| C8 | C9 | C10 | C11 | 131.6° | 90.0° |
| C8 | C9 | C10 | C15 | 47.0° | 90.2° |
| C9 | C8 | C17 | O3 | 73.1° | 61.6° |
| C9 | C8 | C17 | C18 | 164.4° | 178.4° |
| C9 | C8 | C17 | H17 | 46.9° | 58.3° |
| C17 | C8 | C9 | C10 | 60.5° | 174.9° |
| C17 | C8 | C9 | H8 | 178.5° | 65.0° |
| C17 | C8 | C9 | H9 | 60.5° | 55.0° |
| C8 | C17 | O3 | C18 | 119.8° | 120.0° |
| C8 | C17 | O3 | H17 | 118.8° | 120.0° |
| C8 | C17 | C18 | H17 | 117.5° | 120.1° |
| C8 | C17 | O3 | H18 | 180.0° | 60.0° |
| C8 | C17 | C18 | O4 | 78.8° | 120.9° |
| C8 | C17 | C18 | N2 | 89.4° | 59.2° |
| H7 | C8 | C9 | C10 | 59.0° | 55.0° |
| H7 | C8 | C9 | H8 | 62.0° | 175.0° |
| H7 | C8 | C9 | H9 | 179.9° | 65.0° |
| H7 | C8 | C17 | O3 | 167.4° | 178.4° |
| H7 | C8 | C17 | C18 | 45.0° | 58.4° |
| H7 | C8 | C17 | H17 | 72.6° | 61.6° |
| C10 | C9 | H8 | H9 | 116.9° | 120.0° |
| C9 | C10 | C11 | C15 | 178.7° | 179.8° |
| C9 | C10 | C11 | C12 | 179.6° | 180.0° |
| C9 | C10 | C11 | H10 | 0.4° | 0.0° |
| C9 | C10 | C15 | C14 | 179.2° | 179.7° |
| C9 | C10 | C15 | H14 | 0.8° | 0.0° |
| H8 | C9 | C10 | C11 | 107.4° | 30.0° |
| H8 | C9 | C10 | C15 | 74.0° | 149.8° |
| H9 | C9 | C10 | C11 | 10.6° | 150.0° |
| H9 | C9 | C10 | C15 | 168.0° | 29.8° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | H11 | 179.5° | 180.0° |
| C11 | C10 | C15 | C14 | 2.1° | 0.5° |
| C11 | C10 | C15 | H14 | 177.9° | 179.8° |
| C15 | C10 | C11 | C12 | 1.7° | 0.2° |
| C15 | C10 | C11 | H10 | 178.3° | 179.8° |
| C10 | C15 | C14 | C13 | 0.5° | 0.4° |
| C10 | C15 | C14 | H14 | 180.0° | 179.8° |
| C10 | C15 | C14 | H13 | 179.5° | 179.7° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.1° | 0.0° |
| C11 | C12 | C13 | H12 | 177.9° | 180.0° |
| H10 | C11 | C12 | C13 | 179.6° | 180.0° |
| H10 | C11 | C12 | H11 | 0.5° | 0.0° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.6° | 0.2° |
| C12 | C13 | C14 | H13 | 178.4° | 180.0° |
| H11 | C12 | C13 | C14 | 177.9° | 180.0° |
| H11 | C12 | C13 | H12 | 2.1° | 0.0° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | H14 | 179.5° | 179.8° |
| H12 | C13 | C14 | C15 | 178.4° | 179.8° |
| H12 | C13 | C14 | H13 | 1.6° | 0.1° |
| H13 | C14 | C15 | H14 | 0.5° | 0.0° |
| O3 | C17 | C18 | H17 | 122.5° | 120.0° |
| O3 | C17 | C18 | O4 | 161.2° | 1.0° |
| O3 | C17 | C18 | N2 | 30.6° | 179.1° |
| C18 | C17 | O3 | H18 | 60.2° | 59.9° |
| C17 | C18 | O4 | N2 | 168.8° | 179.9° |
| C17 | C18 | N2 | C19 | 172.0° | 174.7° |
| C17 | C18 | N2 | H19 | 8.0° | 5.4° |
| H17 | C17 | O3 | H18 | 61.2° | 180.0° |
| H17 | C17 | C18 | O4 | 38.8° | 119.0° |
| H17 | C17 | C18 | N2 | 153.0° | 60.9° |
| O4 | C18 | N2 | C19 | 3.9° | 5.2° |
| O4 | C18 | N2 | H19 | 176.1° | 174.7° |
| C19 | N2 | H19 | C18 | 180.0° | 179.9° |
| N2 | C19 | C20 | C21 | 130.1° | 120.1° |
| N2 | C19 | C20 | H20 | 114.2° | 119.9° |
| N2 | C19 | C21 | H20 | 115.9° | 119.9° |
| N2 | C19 | C20 | O5 | 4.9° | 0.1° |
| N2 | C19 | C21 | C22 | 62.6° | 67.7° |
| N2 | C19 | C21 | H21 | 176.0° | 52.3° |
| N2 | C19 | C21 | H22 | 58.8° | 172.2° |
| N2 | C19 | C20 | N3 | 171.5° | 180.0° |
| H19 | N2 | C19 | C20 | 54.6° | 27.9° |
| H19 | N2 | C19 | C21 | 75.8° | 92.2° |
| H19 | N2 | C19 | H20 | 168.5° | 147.9° |
| C20 | C19 | C21 | H20 | 115.5° | 120.0° |
| C19 | C20 | O5 | N3 | 176.1° | 180.0° |
| C20 | C19 | C21 | C22 | 66.0° | 172.2° |
| C20 | C19 | C21 | H21 | 55.4° | 67.8° |
| C20 | C19 | C21 | H22 | 172.6° | 52.2° |
| C19 | C20 | N3 | C28 | 173.6° | 180.0° |
| C19 | C20 | N3 | H28 | 6.4° | 0.0° |
| C20 | C19 | N2 | C18 | 125.4° | 152.2° |
| C21 | C19 | C20 | O5 | 125.2° | 120.0° |
| C19 | C21 | C22 | H21 | 121.4° | 120.0° |
| C19 | C21 | C22 | H22 | 121.4° | 120.0° |
| C19 | C21 | H21 | H22 | 115.5° | 120.0° |
| C19 | C21 | C22 | C23 | 79.4° | 97.2° |
| C19 | C21 | C22 | C24 | 100.8° | 83.0° |
| C21 | C19 | N2 | C18 | 104.2° | 87.7° |
| C21 | C19 | C20 | N3 | 58.4° | 60.0° |
| H20 | C19 | C20 | O5 | 119.1° | 120.0° |
| H20 | C19 | C21 | C22 | 178.5° | 52.2° |
| H20 | C19 | C21 | H21 | 60.1° | 172.2° |
| H20 | C19 | C21 | H22 | 57.1° | 67.8° |
| H20 | C19 | N2 | C18 | 11.6° | 32.2° |
| H20 | C19 | C20 | N3 | 57.3° | 60.0° |
| O5 | C20 | N3 | C28 | 2.4° | 0.0° |
| O5 | C20 | N3 | H28 | 177.6° | 180.0° |
| C22 | C21 | H21 | H22 | 115.5° | 120.0° |
| C21 | C22 | C23 | C24 | 179.9° | 179.8° |
| C21 | C22 | C23 | C25 | 179.9° | 180.0° |
| C21 | C22 | C23 | H23 | 0.1° | 0.1° |
| C21 | C22 | C24 | C26 | 179.9° | 180.0° |
| C21 | C22 | C24 | H24 | 0.1° | 0.1° |
| H21 | C21 | C22 | C23 | 42.1° | 22.8° |
| H21 | C21 | C22 | C24 | 137.8° | 157.0° |
| H22 | C21 | C22 | C23 | 159.2° | 142.8° |
| H22 | C21 | C22 | C24 | 20.7° | 37.0° |
| C22 | C23 | C25 | H23 | 180.0° | 179.9° |
| C23 | C22 | C24 | C26 | 0.1° | 0.2° |
| C23 | C22 | C24 | H24 | 180.0° | 179.7° |
| C22 | C23 | C25 | C27 | 0.0° | 0.0° |
| C22 | C23 | C25 | H25 | 180.0° | 179.9° |
| C24 | C22 | C23 | C25 | 0.0° | 0.3° |
| C24 | C22 | C23 | H23 | 180.0° | 179.8° |
| C22 | C24 | C26 | H24 | 180.0° | 179.9° |
| C22 | C24 | C26 | C27 | 0.0° | 0.0° |
| C22 | C24 | C26 | H26 | 180.0° | 180.0° |
| C23 | C25 | C27 | H25 | 180.0° | 180.0° |
| C23 | C25 | C27 | C26 | 0.1° | 0.2° |
| C23 | C25 | C27 | H27 | 179.9° | 180.0° |
| H23 | C23 | C25 | C27 | 180.0° | 179.9° |
| H23 | C23 | C25 | H25 | 0.0° | 0.0° |
| C24 | C26 | C27 | C25 | 0.0° | 0.3° |
| C24 | C26 | C27 | H26 | 180.0° | 179.9° |
| C24 | C26 | C27 | H27 | 180.0° | 180.0° |
| H24 | C24 | C26 | C27 | 180.0° | 180.0° |
| H24 | C24 | C26 | H26 | 0.0° | 0.1° |
| C25 | C27 | C26 | H27 | 180.0° | 179.7° |
| C25 | C27 | C26 | H26 | 180.0° | 179.8° |
| H25 | C25 | C27 | C26 | 180.0° | 179.8° |
| H25 | C25 | C27 | H27 | 0.1° | 0.0° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| C28 | N3 | H28 | C20 | 180.0° | 180.0° |
| N3 | C28 | C29 | C30 | 126.3° | 120.0° |
| N3 | C28 | C29 | H29 | 116.9° | 120.0° |
| N3 | C28 | C30 | H29 | 117.4° | 120.0° |
| N3 | C28 | C29 | O6 | 25.9° | 0.1° |
| N3 | C28 | C30 | C31 | 65.0° | 65.0° |
| N3 | C28 | C30 | H30 | 173.5° | 55.0° |
| N3 | C28 | C30 | H31 | 56.6° | 175.0° |
| N3 | C28 | C29 | N4 | 153.1° | 180.0° |
| H28 | N3 | C28 | C29 | 122.9° | 25.0° |
| H28 | N3 | C28 | C30 | 3.4° | 95.0° |
| H28 | N3 | C28 | H29 | 120.5° | 145.0° |
| C29 | C28 | C30 | H29 | 116.6° | 120.0° |
| C28 | C29 | O6 | N4 | 178.9° | 179.9° |
| C29 | C28 | C30 | C31 | 61.0° | 175.0° |
| C29 | C28 | C30 | H30 | 60.5° | 65.0° |
| C29 | C28 | C30 | H31 | 177.4° | 55.0° |
| C28 | C29 | N4 | C33 | 179.5° | 180.0° |
| C28 | C29 | N4 | H35 | 0.5° | 0.0° |
| C29 | C28 | N3 | C20 | 57.1° | 155.0° |
| C30 | C28 | C29 | O6 | 100.4° | 120.1° |
| C28 | C30 | C31 | H30 | 121.5° | 120.0° |
| C28 | C30 | C31 | H31 | 121.6° | 120.0° |
| C28 | C30 | H30 | H31 | 115.0° | 120.1° |
| C28 | C30 | C31 | C32 | 82.3° | 180.0° |
| C28 | C30 | C31 | H32 | 38.5° | 60.0° |
| C28 | C30 | C31 | H33 | 156.9° | 60.1° |
| C30 | C28 | N3 | C20 | 176.7° | 85.0° |
| C30 | C28 | C29 | N4 | 80.6° | 60.0° |
| H29 | C28 | C29 | O6 | 142.8° | 120.0° |
| H29 | C28 | C30 | C31 | 177.6° | 55.0° |
| H29 | C28 | C30 | H30 | 56.1° | 175.0° |
| H29 | C28 | C30 | H31 | 60.8° | 65.0° |
| H29 | C28 | N3 | C20 | 59.5° | 35.0° |
| H29 | C28 | C29 | N4 | 36.2° | 59.9° |
| O6 | C29 | N4 | C33 | 1.6° | 0.1° |
| O6 | C29 | N4 | H35 | 178.4° | 180.0° |
| C31 | C30 | H30 | H31 | 115.0° | 120.0° |
| C30 | C31 | C32 | H32 | 120.8° | 120.0° |
| C30 | C31 | C32 | H33 | 120.8° | 120.0° |
| C30 | C31 | H32 | H33 | 117.4° | 120.1° |
| C30 | C31 | C32 | O7 | 179.5° | 0.1° |
| C30 | C31 | C32 | O8 | 7.5° | 180.0° |
| H30 | C30 | C31 | C32 | 156.1° | 60.0° |
| H30 | C30 | C31 | H32 | 83.0° | 180.0° |
| H30 | C30 | C31 | H33 | 35.3° | 59.9° |
| H31 | C30 | C31 | C32 | 39.2° | 60.0° |
| H31 | C30 | C31 | H32 | 160.1° | 60.0° |
| H31 | C30 | C31 | H33 | 81.6° | 179.9° |
| C32 | C31 | H32 | H33 | 117.5° | 119.9° |
| C31 | C32 | O7 | O8 | 172.9° | 179.9° |
| C31 | C32 | O8 | H34 | 172.4° | 180.0° |
| H32 | C31 | C32 | O7 | 59.6° | 119.9° |
| H32 | C31 | C32 | O8 | 113.4° | 60.0° |
| H33 | C31 | C32 | O7 | 58.8° | 120.1° |
| H33 | C31 | C32 | O8 | 128.3° | 60.0° |
| O7 | C32 | O8 | H34 | 0.0° | 0.1° |
| C33 | N4 | H35 | C29 | 180.0° | 180.0° |
| N4 | C33 | C34 | C35 | 121.9° | 120.0° |
| N4 | C33 | C34 | H36 | 119.5° | 120.0° |
| N4 | C33 | C35 | H36 | 116.6° | 120.0° |
| N4 | C33 | C34 | O9 | 172.6° | 0.0° |
| N4 | C33 | C35 | C36 | 58.2° | 65.0° |
| N4 | C33 | C35 | H37 | 62.1° | 55.1° |
| N4 | C33 | C35 | H38 | 178.4° | 175.0° |
| N4 | C33 | C34 | N5 | 3.3° | 180.0° |
| H35 | N4 | C33 | C34 | 106.4° | 95.0° |
| H35 | N4 | C33 | C35 | 18.4° | 25.0° |
| H35 | N4 | C33 | H36 | 134.5° | 145.0° |
| C34 | C33 | C35 | H36 | 118.7° | 120.0° |
| C33 | C34 | O9 | N5 | 176.0° | 180.0° |
| C34 | C33 | C35 | C36 | 177.2° | 175.0° |
| C34 | C33 | C35 | H37 | 62.5° | 65.0° |
| C34 | C33 | C35 | H38 | 57.0° | 55.0° |
| C33 | C34 | N5 | H42 | 176.0° | 0.0° |
| C33 | C34 | N5 | H43 | 3.9° | 180.0° |
| C34 | C33 | N4 | C29 | 73.6° | 85.0° |
| C35 | C33 | C34 | O9 | 65.5° | 120.0° |
| C33 | C35 | C36 | H37 | 120.3° | 120.0° |
| C33 | C35 | C36 | H38 | 120.3° | 120.0° |
| C33 | C35 | H37 | H38 | 119.2° | 120.0° |
| C33 | C35 | C36 | C37 | 115.5° | 180.0° |
| C33 | C35 | C36 | H39 | 123.7° | 60.0° |
| C33 | C35 | C36 | H40 | 5.3° | 60.0° |
| C35 | C33 | C34 | N5 | 118.6° | 60.0° |
| C35 | C33 | N4 | C29 | 161.6° | 155.0° |
| H36 | C33 | C34 | O9 | 53.1° | 120.0° |
| H36 | C33 | C35 | C36 | 58.5° | 55.0° |
| H36 | C33 | C35 | H37 | 178.8° | 175.0° |
| H36 | C33 | C35 | H38 | 61.8° | 65.0° |
| H36 | C33 | C34 | N5 | 122.7° | 60.0° |
| H36 | C33 | N4 | C29 | 45.5° | 35.0° |
| O9 | C34 | N5 | H42 | 0.0° | 180.0° |
| O9 | C34 | N5 | H43 | 180.0° | 0.0° |
| C36 | C35 | H37 | H38 | 119.2° | 120.0° |
| C35 | C36 | C37 | H39 | 120.8° | 120.0° |
| C35 | C36 | C37 | H40 | 120.8° | 120.0° |
| C35 | C36 | H39 | H40 | 117.6° | 120.0° |
| C35 | C36 | C37 | O10 | 169.5° | 0.0° |
| C35 | C36 | C37 | O11 | 11.7° | 180.0° |
| H37 | C35 | C36 | C37 | 4.8° | 60.0° |
| H37 | C35 | C36 | H39 | 116.0° | 180.0° |
| H37 | C35 | C36 | H40 | 125.6° | 60.0° |
| H38 | C35 | C36 | C37 | 124.3° | 60.0° |
| H38 | C35 | C36 | H39 | 3.5° | 60.0° |
| H38 | C35 | C36 | H40 | 115.0° | 180.0° |
| C37 | C36 | H39 | H40 | 117.6° | 120.0° |
| C36 | C37 | O10 | O11 | 178.8° | 180.0° |
| C36 | C37 | O11 | H41 | 178.8° | 180.0° |
| H39 | C36 | C37 | O10 | 69.8° | 120.0° |
| H39 | C36 | C37 | O11 | 109.1° | 60.0° |
| H40 | C36 | C37 | O10 | 48.7° | 120.0° |
| H40 | C36 | C37 | O11 | 132.4° | 60.0° |
| O10 | C37 | O11 | H41 | 0.0° | 0.0° |
| H42 | N5 | H43 | C34 | 180.0° | 180.0° |
