PRD_001022
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.24Å | |
| C1 | C2 | sing | 1.48Å | 1.50Å | |
| C2 | C3 | doub | 1.34Å | 1.38Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.48Å | 1.51Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | O2 | doub | 1.21Å | 1.24Å | |
| N1 | C5 | sing | 1.48Å | 1.43Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | O3 | doub | 1.21Å | 1.24Å | |
| C7 | C8 | sing | 1.53Å | 1.57Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | C13 | sing | 1.53Å | 1.55Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.56Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | C14 | sing | 1.48Å | 1.48Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.48Å | |
| C14 | C16 | sing | 1.53Å | 1.50Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | O4 | doub | 1.21Å | 1.25Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | H25 | sing | 1.08Å | 1.08Å | |
| C22 | H26 | sing | 1.08Å | 1.08Å | |
| N3 | C24 | sing | 1.48Å | 1.48Å | |
| O5 | C23 | doub | 1.21Å | 1.25Å | |
| C23 | C24 | sing | 1.51Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.49Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.50Å | |
| C27 | N4 | sing | 1.46Å | 1.45Å | |
| N4 | C28 | sing | 1.35Å | 1.46Å | |
| N5 | C30 | doub | 1.32Å | 1.32Å | Aromatic |
| N5 | C29 | sing | 1.33Å | 1.35Å | Aromatic |
| C30 | C31 | sing | 1.39Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.48Å | 1.51Å | |
| C28 | O6 | doub | 1.22Å | 1.20Å | |
| C29 | C32 | doub | 1.39Å | 1.38Å | Aromatic |
| C31 | N6 | doub | 1.32Å | 1.33Å | Aromatic |
| C32 | N6 | sing | 1.32Å | 1.36Å | Aromatic |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| N3 | H28 | sing | 0.97Å | 1.00Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| N4 | H35 | sing | 0.97Å | 1.00Å | |
| C30 | H36 | sing | 1.08Å | 1.08Å | |
| C31 | H37 | sing | 1.08Å | 1.08Å | |
| C32 | H38 | sing | 1.08Å | 1.08Å | |
| N7 | C33 | sing | 1.47Å | 1.45Å | |
| N7 | H39 | sing | 0.97Å | 1.00Å | |
| C33 | C34 | sing | 1.51Å | 1.49Å | |
| C33 | C35 | sing | 1.53Å | 1.54Å | |
| C33 | H40 | sing | 1.09Å | 1.10Å | |
| C34 | O7 | doub | 1.21Å | 1.25Å | |
| C34 | O8 | sing | 1.34Å | 1.27Å | |
| C35 | C36 | sing | 1.53Å | 1.51Å | |
| C35 | H41 | sing | 1.09Å | 1.10Å | |
| C35 | H42 | sing | 1.09Å | 1.10Å | |
| C36 | N8 | sing | 1.48Å | 1.45Å | |
| C36 | H43 | sing | 1.09Å | 1.10Å | |
| C36 | H44 | sing | 1.09Å | 1.10Å | |
| N8 | H45 | sing | 0.97Å | 1.00Å | |
| O8 | H46 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.37Å | 1.32Å | |
| C4 | N7 | sing | 1.37Å | 1.32Å | |
| C6 | N2 | sing | 1.37Å | 1.31Å | |
| C15 | N3 | sing | 1.37Å | 1.33Å | |
| C23 | N8 | sing | 1.36Å | 1.31Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 104.1° | 121.3° |
| O1 | C1 | N1 | 109.8° | 121.3° |
| C1 | C2 | C3 | 118.0° | 121.4° |
| C1 | C2 | H1 | 121.0° | 119.1° |
| C2 | C1 | N1 | 144.5° | 117.5° |
| C3 | C2 | H1 | 121.0° | 119.5° |
| C2 | C3 | C4 | 122.7° | 121.6° |
| C2 | C3 | H2 | 118.6° | 119.3° |
| C4 | C3 | H2 | 118.7° | 119.1° |
| C3 | C4 | O2 | 119.2° | 121.5° |
| C3 | C4 | N7 | 132.6° | 117.1° |
| O2 | C4 | N7 | 107.4° | 121.4° |
| C5 | N1 | H3 | 116.0° | 122.3° |
| N1 | C5 | C6 | 105.1° | 109.4° |
| N1 | C5 | C7 | 112.3° | 109.5° |
| N1 | C5 | H4 | 112.2° | 109.5° |
| C5 | N1 | C1 | 127.9° | 115.3° |
| H3 | N1 | C1 | 116.1° | 122.4° |
| C6 | C5 | C7 | 105.1° | 109.5° |
| C6 | C5 | H4 | 111.3° | 109.5° |
| C5 | C6 | O3 | 107.6° | 120.9° |
| C5 | C6 | N2 | 147.4° | 118.3° |
| C7 | C5 | H4 | 110.4° | 109.5° |
| C5 | C7 | C8 | 112.3° | 109.5° |
| C5 | C7 | H5 | 108.8° | 109.5° |
| C5 | C7 | H6 | 108.8° | 109.5° |
| O3 | C6 | N2 | 104.3° | 120.8° |
| C8 | C7 | H5 | 108.8° | 109.5° |
| C8 | C7 | H6 | 108.8° | 109.4° |
| C7 | C8 | C9 | 109.2° | 109.5° |
| C7 | C8 | C13 | 111.6° | 109.5° |
| C7 | C8 | H7 | 107.6° | 109.4° |
| H5 | C7 | H6 | 109.4° | 109.5° |
| C9 | C8 | C13 | 112.0° | 109.5° |
| C9 | C8 | H7 | 108.4° | 109.4° |
| C8 | C9 | C10 | 112.3° | 109.5° |
| C8 | C9 | H8 | 108.8° | 109.5° |
| C8 | C9 | H9 | 108.7° | 109.5° |
| C13 | C8 | H7 | 107.9° | 109.5° |
| C8 | C13 | C12 | 112.3° | 109.5° |
| C8 | C13 | H16 | 108.8° | 109.5° |
| C8 | C13 | H17 | 108.8° | 109.4° |
| C10 | C9 | H8 | 108.8° | 109.5° |
| C10 | C9 | H9 | 108.8° | 109.5° |
| C9 | C10 | C11 | 114.7° | 109.5° |
| C9 | C10 | H10 | 108.1° | 109.5° |
| C9 | C10 | H11 | 108.1° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| C11 | C10 | H10 | 108.2° | 109.5° |
| C11 | C10 | H11 | 108.1° | 109.5° |
| C10 | C11 | C12 | 110.0° | 109.5° |
| C10 | C11 | H12 | 109.3° | 109.4° |
| C10 | C11 | H13 | 109.3° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| C12 | C11 | H12 | 109.3° | 109.4° |
| C12 | C11 | H13 | 109.4° | 109.5° |
| C11 | C12 | C13 | 108.2° | 109.4° |
| C11 | C12 | H14 | 109.8° | 109.5° |
| C11 | C12 | H15 | 109.8° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| C13 | C12 | H14 | 109.8° | 109.5° |
| C13 | C12 | H15 | 109.8° | 109.5° |
| C12 | C13 | H16 | 108.8° | 109.5° |
| C12 | C13 | H17 | 108.8° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| C14 | N2 | H18 | 103.4° | 121.8° |
| N2 | C14 | C15 | 102.3° | 108.7° |
| N2 | C14 | C16 | 112.7° | 109.6° |
| N2 | C14 | H19 | 109.5° | 109.6° |
| C14 | N2 | C6 | 153.3° | 116.4° |
| H18 | N2 | C6 | 103.3° | 121.8° |
| C15 | C14 | C16 | 113.4° | 109.6° |
| C15 | C14 | H19 | 109.5° | 109.6° |
| C14 | C15 | O4 | 104.1° | 120.7° |
| C14 | C15 | N3 | 141.0° | 118.7° |
| C16 | C14 | H19 | 109.2° | 109.7° |
| C14 | C16 | C17 | 107.7° | 109.5° |
| C14 | C16 | H20 | 109.9° | 109.5° |
| C14 | C16 | H21 | 109.9° | 109.5° |
| O4 | C15 | N3 | 111.2° | 120.6° |
| C17 | C16 | H20 | 109.9° | 109.5° |
| C17 | C16 | H21 | 109.9° | 109.4° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C16 | C17 | C19 | 120.9° | 120.0° |
| H20 | C16 | H21 | 109.5° | 109.4° |
| C18 | C17 | C19 | 118.8° | 120.0° |
| C17 | C18 | C20 | 120.2° | 120.0° |
| C17 | C18 | H22 | 119.9° | 120.0° |
| C17 | C19 | C21 | 119.8° | 120.0° |
| C17 | C19 | H23 | 120.1° | 120.0° |
| C20 | C18 | H22 | 119.9° | 120.0° |
| C18 | C20 | C22 | 118.6° | 120.0° |
| C18 | C20 | H24 | 120.7° | 120.0° |
| C21 | C19 | H23 | 120.1° | 120.0° |
| C19 | C21 | C22 | 121.7° | 119.9° |
| C19 | C21 | H25 | 119.2° | 120.0° |
| C22 | C20 | H24 | 120.7° | 120.0° |
| C20 | C22 | C21 | 119.3° | 120.0° |
| C20 | C22 | H26 | 120.3° | 120.0° |
| C22 | C21 | H25 | 119.2° | 120.0° |
| C21 | C22 | H26 | 120.3° | 120.0° |
| N3 | C24 | C23 | 107.6° | 108.7° |
| N3 | C24 | C25 | 110.0° | 109.4° |
| N3 | C24 | H27 | 109.7° | 109.9° |
| C24 | N3 | H28 | 116.2° | 122.7° |
| C24 | N3 | C15 | 127.7° | 114.7° |
| O5 | C23 | C24 | 106.5° | 120.4° |
| O5 | C23 | N8 | 104.2° | 120.5° |
| C23 | C24 | C25 | 111.0° | 109.6° |
| C23 | C24 | H27 | 109.0° | 109.6° |
| C24 | C23 | N8 | 148.0° | 119.1° |
| C24 | C25 | C26 | 110.7° | 109.5° |
| C25 | C24 | H27 | 109.5° | 109.7° |
| C24 | C25 | H29 | 109.2° | 109.5° |
| C24 | C25 | H30 | 109.1° | 109.4° |
| C25 | C26 | C27 | 107.4° | 109.5° |
| C26 | C25 | H29 | 109.2° | 109.5° |
| C26 | C25 | H30 | 109.2° | 109.5° |
| C25 | C26 | H31 | 110.0° | 109.5° |
| C25 | C26 | H32 | 110.0° | 109.4° |
| C26 | C27 | N4 | 109.2° | 109.5° |
| C27 | C26 | H31 | 110.0° | 109.5° |
| C27 | C26 | H32 | 110.0° | 109.5° |
| C26 | C27 | H33 | 109.5° | 109.5° |
| C26 | C27 | H34 | 109.5° | 109.5° |
| C27 | N4 | C28 | 121.2° | 120.0° |
| N4 | C27 | H33 | 109.5° | 109.5° |
| N4 | C27 | H34 | 109.5° | 109.5° |
| C27 | N4 | H35 | 119.4° | 120.0° |
| N4 | C28 | C29 | 117.0° | 120.0° |
| N4 | C28 | O6 | 120.8° | 120.0° |
| C28 | N4 | H35 | 119.4° | 120.0° |
| C30 | N5 | C29 | 116.8° | 119.9° |
| N5 | C30 | C31 | 119.4° | 120.1° |
| N5 | C30 | H36 | 120.3° | 119.9° |
| N5 | C29 | C28 | 117.9° | 120.1° |
| N5 | C29 | C32 | 122.3° | 119.8° |
| C30 | C31 | N6 | 119.7° | 120.2° |
| C31 | C30 | H36 | 120.3° | 120.0° |
| C30 | C31 | H37 | 120.2° | 119.9° |
| C29 | C28 | O6 | 120.1° | 120.0° |
| C28 | C29 | C32 | 119.2° | 120.2° |
| C29 | C32 | N6 | 117.4° | 119.9° |
| C29 | C32 | H38 | 121.3° | 120.0° |
| C31 | N6 | C32 | 119.7° | 120.0° |
| N6 | C31 | H37 | 120.2° | 119.9° |
| N6 | C32 | H38 | 121.3° | 120.1° |
| H28 | N3 | C15 | 116.2° | 122.6° |
| H29 | C25 | H30 | 109.5° | 109.5° |
| H31 | C26 | H32 | 109.5° | 109.5° |
| H33 | C27 | H34 | 109.5° | 109.4° |
| C33 | N7 | H39 | 117.0° | 121.3° |
| N7 | C33 | C34 | 111.1° | 109.2° |
| N7 | C33 | C35 | 111.3° | 110.5° |
| N7 | C33 | H40 | 109.7° | 109.2° |
| C33 | N7 | C4 | 126.0° | 117.4° |
| H39 | N7 | C4 | 117.0° | 121.3° |
| C34 | C33 | C35 | 106.9° | 109.3° |
| C34 | C33 | H40 | 109.2° | 109.3° |
| C33 | C34 | O7 | 116.5° | 120.0° |
| C33 | C34 | O8 | 118.1° | 120.0° |
| C35 | C33 | H40 | 108.6° | 109.3° |
| C33 | C35 | C36 | 113.5° | 109.0° |
| C33 | C35 | H41 | 108.5° | 109.6° |
| C33 | C35 | H42 | 108.4° | 109.6° |
| O7 | C34 | O8 | 118.9° | 119.9° |
| C34 | O8 | H46 | 109.5° | 117.1° |
| C36 | C35 | H41 | 108.4° | 109.6° |
| C36 | C35 | H42 | 108.5° | 109.6° |
| C35 | C36 | N8 | 107.8° | 109.0° |
| C35 | C36 | H43 | 109.9° | 109.5° |
| C35 | C36 | H44 | 109.9° | 109.5° |
| H41 | C35 | H42 | 109.4° | 109.6° |
| N8 | C36 | H43 | 109.9° | 109.5° |
| N8 | C36 | H44 | 109.9° | 109.6° |
| C36 | N8 | H45 | 101.1° | 122.0° |
| C36 | N8 | C23 | 157.7° | 116.1° |
| H43 | C36 | H44 | 109.5° | 109.6° |
| H45 | N8 | C23 | 101.1° | 121.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 162.3° | 179.8° |
| O1 | C1 | C2 | C3 | 125.8° | 4.3° |
| O1 | C1 | C2 | H1 | 54.2° | 175.7° |
| O1 | C1 | N1 | C5 | 22.3° | 5.9° |
| O1 | C1 | N1 | H3 | 157.7° | 174.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 55.2° | 0.6° |
| C1 | C2 | C3 | H2 | 124.8° | 179.2° |
| C2 | C1 | N1 | C5 | 176.0° | 173.9° |
| C2 | C1 | N1 | H3 | 4.0° | 6.2° |
| C2 | C3 | C4 | H2 | 180.0° | 179.8° |
| C2 | C3 | C4 | O2 | 26.8° | 2.4° |
| C3 | C2 | C1 | N1 | 36.5° | 175.9° |
| C2 | C3 | C4 | N7 | 164.6° | 177.7° |
| H1 | C2 | C3 | C4 | 124.8° | 179.4° |
| H1 | C2 | C3 | H2 | 55.2° | 0.9° |
| H1 | C2 | C1 | N1 | 143.5° | 4.0° |
| C3 | C4 | O2 | N7 | 171.3° | 179.9° |
| C3 | C4 | N7 | C33 | 171.6° | 176.6° |
| C3 | C4 | N7 | H39 | 8.4° | 3.4° |
| H2 | C3 | C4 | O2 | 153.2° | 177.9° |
| H2 | C3 | C4 | N7 | 15.4° | 2.1° |
| O2 | C4 | N7 | C33 | 2.0° | 3.4° |
| O2 | C4 | N7 | H39 | 178.0° | 176.6° |
| C5 | N1 | H3 | C1 | 180.0° | 179.9° |
| N1 | C5 | C6 | C7 | 118.7° | 120.0° |
| N1 | C5 | C6 | H4 | 121.7° | 120.0° |
| N1 | C5 | C7 | H4 | 126.1° | 120.1° |
| N1 | C5 | C6 | O3 | 104.2° | 12.0° |
| N1 | C5 | C7 | C8 | 60.7° | 65.0° |
| N1 | C5 | C7 | H5 | 59.7° | 55.0° |
| N1 | C5 | C7 | H6 | 178.8° | 175.0° |
| N1 | C5 | C6 | N2 | 63.9° | 168.0° |
| H3 | N1 | C5 | C6 | 41.3° | 133.0° |
| H3 | N1 | C5 | C7 | 72.5° | 107.0° |
| H3 | N1 | C5 | H4 | 162.4° | 13.0° |
| C6 | C5 | C7 | H4 | 120.1° | 120.0° |
| C5 | C6 | O3 | N2 | 173.5° | 180.0° |
| C6 | C5 | C7 | C8 | 174.5° | 175.0° |
| C6 | C5 | C7 | H5 | 54.0° | 64.9° |
| C6 | C5 | C7 | H6 | 65.1° | 55.1° |
| C5 | C6 | N2 | C14 | 175.2° | 180.0° |
| C5 | C6 | N2 | H18 | 4.8° | 0.0° |
| C6 | C5 | N1 | C1 | 138.7° | 46.9° |
| C7 | C5 | C6 | O3 | 137.0° | 132.0° |
| C5 | C7 | C8 | H5 | 120.5° | 120.0° |
| C5 | C7 | C8 | H6 | 120.4° | 120.0° |
| C5 | C7 | H5 | H6 | 118.7° | 120.0° |
| C5 | C7 | C8 | C9 | 170.4° | 175.0° |
| C5 | C7 | C8 | C13 | 65.2° | 65.0° |
| C5 | C7 | C8 | H7 | 53.0° | 55.0° |
| C7 | C5 | N1 | C1 | 107.5° | 73.0° |
| C7 | C5 | C6 | N2 | 54.8° | 48.0° |
| H4 | C5 | C6 | O3 | 17.5° | 108.0° |
| H4 | C5 | C7 | C8 | 65.4° | 55.0° |
| H4 | C5 | C7 | H5 | 174.2° | 175.1° |
| H4 | C5 | C7 | H6 | 55.1° | 64.9° |
| H4 | C5 | N1 | C1 | 17.6° | 166.9° |
| H4 | C5 | C6 | N2 | 174.4° | 72.0° |
| O3 | C6 | N2 | C14 | 16.4° | 0.0° |
| O3 | C6 | N2 | H18 | 163.6° | 180.0° |
| C8 | C7 | H5 | H6 | 118.7° | 120.0° |
| C7 | C8 | C9 | C13 | 124.2° | 120.0° |
| C7 | C8 | C9 | H7 | 116.9° | 119.9° |
| C7 | C8 | C13 | H7 | 118.0° | 120.0° |
| C7 | C8 | C9 | C10 | 167.3° | 180.0° |
| C7 | C8 | C9 | H8 | 72.3° | 60.0° |
| C7 | C8 | C9 | H9 | 46.8° | 60.0° |
| C7 | C8 | C13 | C12 | 175.8° | 180.0° |
| C7 | C8 | C13 | H16 | 55.4° | 60.0° |
| C7 | C8 | C13 | H17 | 63.8° | 60.0° |
| H5 | C7 | C8 | C9 | 49.9° | 54.9° |
| H5 | C7 | C8 | C13 | 174.3° | 175.0° |
| H5 | C7 | C8 | H7 | 67.5° | 65.0° |
| H6 | C7 | C8 | C9 | 69.1° | 65.1° |
| H6 | C7 | C8 | C13 | 55.3° | 55.0° |
| H6 | C7 | C8 | H7 | 173.4° | 175.0° |
| C9 | C8 | C13 | H7 | 119.2° | 120.0° |
| C8 | C9 | C10 | H8 | 120.5° | 120.1° |
| C8 | C9 | C10 | H9 | 120.4° | 120.0° |
| C8 | C9 | H8 | H9 | 118.7° | 120.0° |
| C8 | C9 | C10 | C11 | 46.1° | 60.0° |
| C8 | C9 | C10 | H10 | 74.7° | 60.0° |
| C8 | C9 | C10 | H11 | 166.8° | 180.0° |
| C9 | C8 | C13 | C12 | 52.9° | 60.0° |
| C9 | C8 | C13 | H16 | 67.5° | 60.0° |
| C9 | C8 | C13 | H17 | 173.3° | 180.0° |
| C13 | C8 | C9 | C10 | 43.1° | 60.0° |
| C13 | C8 | C9 | H8 | 163.5° | 180.0° |
| C13 | C8 | C9 | H9 | 77.4° | 60.0° |
| C8 | C13 | C12 | C11 | 61.8° | 60.0° |
| C8 | C13 | C12 | H16 | 120.4° | 120.0° |
| C8 | C13 | C12 | H17 | 120.4° | 119.9° |
| C8 | C13 | C12 | H14 | 58.0° | 60.0° |
| C8 | C13 | C12 | H15 | 178.5° | 180.0° |
| C8 | C13 | H16 | H17 | 118.7° | 120.0° |
| H7 | C8 | C9 | C10 | 75.8° | 60.1° |
| H7 | C8 | C9 | H8 | 44.7° | 59.9° |
| H7 | C8 | C9 | H9 | 163.8° | 179.9° |
| H7 | C8 | C13 | C12 | 66.2° | 60.0° |
| H7 | C8 | C13 | H16 | 173.4° | 180.0° |
| H7 | C8 | C13 | H17 | 54.2° | 60.0° |
| C10 | C9 | H8 | H9 | 118.7° | 120.0° |
| C9 | C10 | C11 | H10 | 120.8° | 120.0° |
| C9 | C10 | C11 | H11 | 120.8° | 120.0° |
| C9 | C10 | H10 | H11 | 117.6° | 120.0° |
| C9 | C10 | C11 | C12 | 55.5° | 60.0° |
| C9 | C10 | C11 | H12 | 175.6° | 180.0° |
| C9 | C10 | C11 | H13 | 64.6° | 60.1° |
| H8 | C9 | C10 | C11 | 166.5° | 180.0° |
| H8 | C9 | C10 | H10 | 45.7° | 60.0° |
| H8 | C9 | C10 | H11 | 72.7° | 59.9° |
| H9 | C9 | C10 | C11 | 74.3° | 60.0° |
| H9 | C9 | C10 | H10 | 164.9° | 180.0° |
| H9 | C9 | C10 | H11 | 46.4° | 60.0° |
| C11 | C10 | H10 | H11 | 117.6° | 120.0° |
| C10 | C11 | C12 | H12 | 120.1° | 120.0° |
| C10 | C11 | C12 | H13 | 120.1° | 120.0° |
| C10 | C11 | H12 | H13 | 119.8° | 120.0° |
| C10 | C11 | C12 | C13 | 62.2° | 60.0° |
| C10 | C11 | C12 | H14 | 57.6° | 59.9° |
| C10 | C11 | C12 | H15 | 178.0° | 180.0° |
| H10 | C10 | C11 | C12 | 65.3° | 60.0° |
| H10 | C10 | C11 | H12 | 54.8° | 60.0° |
| H10 | C10 | C11 | H13 | 174.7° | 180.0° |
| H11 | C10 | C11 | C12 | 176.3° | 180.0° |
| H11 | C10 | C11 | H12 | 63.6° | 60.0° |
| H11 | C10 | C11 | H13 | 56.2° | 59.9° |
| C12 | C11 | H12 | H13 | 119.8° | 120.0° |
| C11 | C12 | C13 | H14 | 119.8° | 120.0° |
| C11 | C12 | C13 | H15 | 119.8° | 120.0° |
| C11 | C12 | H14 | H15 | 120.6° | 120.0° |
| C11 | C12 | C13 | H16 | 58.6° | 60.0° |
| C11 | C12 | C13 | H17 | 177.8° | 180.0° |
| H12 | C11 | C12 | C13 | 177.8° | 180.0° |
| H12 | C11 | C12 | H14 | 62.4° | 60.0° |
| H12 | C11 | C12 | H15 | 58.0° | 60.0° |
| H13 | C11 | C12 | C13 | 57.9° | 60.0° |
| H13 | C11 | C12 | H14 | 177.7° | 180.0° |
| H13 | C11 | C12 | H15 | 61.9° | 60.0° |
| C13 | C12 | H14 | H15 | 120.6° | 120.0° |
| C12 | C13 | H16 | H17 | 118.7° | 120.0° |
| H14 | C12 | C13 | H16 | 178.4° | 180.0° |
| H14 | C12 | C13 | H17 | 62.4° | 60.0° |
| H15 | C12 | C13 | H16 | 61.2° | 60.0° |
| H15 | C12 | C13 | H17 | 58.1° | 60.1° |
| C14 | N2 | H18 | C6 | 180.0° | 180.0° |
| N2 | C14 | C15 | C16 | 121.7° | 119.8° |
| N2 | C14 | C15 | H19 | 116.1° | 119.8° |
| N2 | C14 | C16 | H19 | 122.0° | 120.4° |
| N2 | C14 | C15 | O4 | 155.2° | 13.9° |
| N2 | C14 | C16 | C17 | 44.9° | 65.0° |
| N2 | C14 | C16 | H20 | 74.8° | 55.0° |
| N2 | C14 | C16 | H21 | 164.6° | 175.0° |
| N2 | C14 | C15 | N3 | 0.7° | 166.1° |
| H18 | N2 | C14 | C15 | 56.7° | 98.4° |
| H18 | N2 | C14 | C16 | 65.4° | 21.4° |
| H18 | N2 | C14 | H19 | 172.8° | 141.9° |
| C15 | C14 | C16 | H19 | 122.4° | 120.4° |
| C14 | C15 | O4 | N3 | 163.1° | 180.0° |
| C15 | C14 | C16 | C17 | 160.5° | 175.7° |
| C15 | C14 | C16 | H20 | 40.8° | 64.2° |
| C15 | C14 | C16 | H21 | 79.8° | 55.8° |
| C14 | C15 | N3 | C24 | 178.8° | 179.5° |
| C14 | C15 | N3 | H28 | 1.2° | 0.5° |
| C15 | C14 | N2 | C6 | 123.3° | 81.6° |
| C16 | C14 | C15 | O4 | 83.1° | 133.7° |
| C14 | C16 | C17 | H20 | 119.7° | 120.1° |
| C14 | C16 | C17 | H21 | 119.7° | 120.0° |
| C14 | C16 | H20 | H21 | 120.8° | 120.0° |
| C14 | C16 | C17 | C18 | 101.2° | 90.1° |
| C14 | C16 | C17 | C19 | 80.5° | 90.2° |
| C16 | C14 | N2 | C6 | 114.6° | 158.6° |
| C16 | C14 | C15 | N3 | 122.4° | 46.3° |
| H19 | C14 | C15 | O4 | 39.1° | 105.8° |
| H19 | C14 | C16 | C17 | 77.1° | 55.3° |
| H19 | C14 | C16 | H20 | 163.2° | 175.4° |
| H19 | C14 | C16 | H21 | 42.7° | 64.6° |
| H19 | C14 | N2 | C6 | 7.2° | 38.1° |
| H19 | C14 | C15 | N3 | 115.4° | 74.2° |
| O4 | C15 | N3 | C24 | 25.4° | 0.5° |
| O4 | C15 | N3 | H28 | 154.6° | 179.5° |
| C17 | C16 | H20 | H21 | 120.8° | 120.0° |
| C16 | C17 | C18 | C19 | 178.4° | 179.7° |
| C16 | C17 | C18 | C20 | 168.3° | 180.0° |
| C16 | C17 | C18 | H22 | 11.7° | 0.1° |
| C16 | C17 | C19 | C21 | 171.6° | 180.0° |
| C16 | C17 | C19 | H23 | 8.4° | 0.0° |
| H20 | C16 | C17 | C18 | 18.5° | 30.0° |
| H20 | C16 | C17 | C19 | 159.8° | 149.7° |
| H21 | C16 | C17 | C18 | 139.1° | 150.0° |
| H21 | C16 | C17 | C19 | 39.3° | 29.7° |
| C17 | C18 | C20 | H22 | 180.0° | 179.9° |
| C18 | C17 | C19 | C21 | 6.7° | 0.3° |
| C18 | C17 | C19 | H23 | 173.2° | 179.7° |
| C17 | C18 | C20 | C22 | 12.7° | 0.0° |
| C17 | C18 | C20 | H24 | 167.3° | 179.9° |
| C19 | C17 | C18 | C20 | 10.0° | 0.3° |
| C19 | C17 | C18 | H22 | 170.0° | 179.8° |
| C17 | C19 | C21 | H23 | 180.0° | 180.0° |
| C17 | C19 | C21 | C22 | 6.4° | 0.0° |
| C17 | C19 | C21 | H25 | 173.7° | 180.0° |
| C18 | C20 | C22 | H24 | 180.0° | 180.0° |
| C18 | C20 | C22 | C21 | 12.0° | 0.2° |
| C18 | C20 | C22 | H26 | 168.0° | 180.0° |
| H22 | C18 | C20 | C22 | 167.3° | 179.9° |
| H22 | C18 | C20 | H24 | 12.7° | 0.1° |
| C19 | C21 | C22 | C20 | 9.1° | 0.3° |
| C19 | C21 | C22 | H25 | 180.0° | 179.9° |
| C19 | C21 | C22 | H26 | 171.0° | 180.0° |
| H23 | C19 | C21 | C22 | 173.6° | 180.0° |
| H23 | C19 | C21 | H25 | 6.4° | 0.0° |
| C20 | C22 | C21 | H26 | 180.0° | 179.8° |
| C20 | C22 | C21 | H25 | 170.9° | 179.7° |
| H24 | C20 | C22 | C21 | 168.0° | 179.8° |
| H24 | C20 | C22 | H26 | 12.0° | 0.0° |
| H25 | C21 | C22 | H26 | 9.0° | 0.1° |
| N3 | C24 | C23 | O5 | 48.0° | 21.8° |
| N3 | C24 | C23 | C25 | 120.3° | 119.5° |
| N3 | C24 | C23 | H27 | 118.9° | 120.1° |
| N3 | C24 | C25 | H27 | 120.6° | 120.6° |
| N3 | C24 | C25 | C26 | 65.2° | 66.0° |
| C24 | N3 | H28 | C15 | 180.0° | 180.0° |
| N3 | C24 | C25 | H29 | 55.0° | 54.1° |
| N3 | C24 | C25 | H30 | 174.6° | 174.0° |
| N3 | C24 | C23 | N8 | 149.1° | 157.9° |
| O5 | C23 | C24 | N8 | 162.9° | 179.7° |
| O5 | C23 | C24 | C25 | 72.4° | 141.3° |
| O5 | C23 | C24 | H27 | 166.9° | 98.3° |
| O5 | C23 | N8 | C36 | 11.8° | 0.2° |
| O5 | C23 | N8 | H45 | 168.3° | 179.9° |
| C23 | C24 | C25 | H27 | 120.5° | 120.4° |
| C23 | C24 | C25 | C26 | 175.9° | 175.0° |
| C23 | C24 | N3 | H28 | 27.4° | 120.3° |
| C23 | C24 | C25 | H29 | 63.9° | 65.0° |
| C23 | C24 | C25 | H30 | 55.7° | 55.0° |
| C24 | C23 | N8 | C36 | 174.9° | 179.5° |
| C24 | C23 | N8 | H45 | 5.1° | 0.4° |
| C23 | C24 | N3 | C15 | 152.7° | 59.7° |
| C24 | C25 | C26 | H29 | 120.2° | 120.0° |
| C24 | C25 | C26 | H30 | 120.2° | 120.0° |
| C24 | C25 | C26 | C27 | 158.8° | 180.0° |
| C25 | C24 | N3 | H28 | 93.7° | 120.1° |
| C24 | C25 | H29 | H30 | 119.4° | 120.0° |
| C24 | C25 | C26 | H31 | 39.1° | 59.9° |
| C24 | C25 | C26 | H32 | 81.6° | 60.0° |
| C25 | C24 | N3 | C15 | 86.3° | 59.9° |
| C25 | C24 | C23 | N8 | 90.5° | 38.4° |
| C25 | C26 | C27 | H31 | 119.7° | 120.0° |
| C25 | C26 | C27 | H32 | 119.7° | 120.0° |
| C25 | C26 | C27 | N4 | 145.5° | 180.0° |
| C26 | C25 | C24 | H27 | 55.4° | 54.6° |
| C26 | C25 | H29 | H30 | 119.5° | 120.0° |
| C25 | C26 | H31 | H32 | 120.9° | 119.9° |
| C25 | C26 | C27 | H33 | 25.6° | 59.9° |
| C25 | C26 | C27 | H34 | 94.5° | 60.0° |
| C26 | C27 | N4 | H33 | 119.9° | 120.0° |
| C26 | C27 | N4 | H34 | 120.0° | 120.0° |
| C26 | C27 | N4 | C28 | 139.8° | 180.0° |
| C27 | C26 | C25 | H29 | 81.1° | 60.0° |
| C27 | C26 | C25 | H30 | 38.6° | 60.0° |
| C27 | C26 | H31 | H32 | 120.9° | 120.1° |
| C26 | C27 | H33 | H34 | 120.1° | 120.0° |
| C26 | C27 | N4 | H35 | 40.1° | 0.0° |
| C27 | N4 | C28 | H35 | 180.0° | 180.0° |
| C27 | N4 | C28 | C29 | 175.9° | 180.0° |
| C27 | N4 | C28 | O6 | 12.4° | 0.0° |
| N4 | C27 | C26 | H31 | 94.8° | 60.0° |
| N4 | C27 | C26 | H32 | 25.9° | 60.0° |
| N4 | C27 | H33 | H34 | 120.1° | 120.0° |
| N4 | C28 | C29 | N5 | 12.5° | 0.2° |
| N4 | C28 | C29 | O6 | 163.6° | 180.0° |
| N4 | C28 | C29 | C32 | 158.9° | 180.0° |
| C28 | N4 | C27 | H33 | 100.2° | 60.0° |
| C28 | N4 | C27 | H34 | 19.9° | 59.9° |
| N5 | C30 | C31 | H36 | 180.0° | 180.0° |
| C30 | N5 | C29 | C28 | 173.8° | 180.0° |
| C30 | N5 | C29 | C32 | 15.1° | 0.2° |
| N5 | C30 | C31 | N6 | 24.2° | 0.0° |
| N5 | C30 | C31 | H37 | 155.8° | 179.9° |
| C29 | N5 | C30 | C31 | 23.0° | 0.0° |
| N5 | C29 | C28 | C32 | 171.3° | 179.7° |
| N5 | C29 | C28 | O6 | 176.1° | 179.7° |
| N5 | C29 | C32 | N6 | 7.3° | 0.5° |
| C29 | N5 | C30 | H36 | 157.0° | 180.0° |
| N5 | C29 | C32 | H38 | 172.7° | 179.8° |
| C30 | C31 | N6 | H37 | 180.0° | 180.0° |
| C30 | C31 | N6 | C32 | 15.9° | 0.3° |
| C28 | C29 | C32 | N6 | 178.2° | 179.7° |
| C29 | C28 | N4 | H35 | 4.1° | 0.0° |
| C28 | C29 | C32 | H38 | 1.8° | 0.0° |
| O6 | C28 | C29 | C32 | 4.7° | 0.0° |
| O6 | C28 | N4 | H35 | 167.6° | 180.0° |
| C29 | C32 | N6 | C31 | 7.6° | 0.6° |
| C29 | C32 | N6 | H38 | 180.0° | 179.7° |
| N6 | C31 | C30 | H36 | 155.8° | 180.0° |
| C31 | N6 | C32 | H38 | 172.4° | 179.7° |
| C32 | N6 | C31 | H37 | 164.1° | 179.8° |
| H27 | C24 | N3 | H28 | 145.8° | 0.4° |
| H27 | C24 | C25 | H29 | 175.6° | 174.6° |
| H27 | C24 | C25 | H30 | 64.8° | 65.4° |
| H27 | C24 | N3 | C15 | 34.2° | 179.6° |
| H27 | C24 | C23 | N8 | 30.2° | 82.0° |
| H29 | C25 | C26 | H31 | 159.3° | 179.9° |
| H29 | C25 | C26 | H32 | 38.6° | 60.0° |
| H30 | C25 | C26 | H31 | 81.1° | 60.0° |
| H30 | C25 | C26 | H32 | 158.3° | 179.9° |
| H31 | C26 | C27 | H33 | 145.3° | 180.0° |
| H31 | C26 | C27 | H34 | 25.2° | 60.0° |
| H32 | C26 | C27 | H33 | 94.1° | 60.0° |
| H32 | C26 | C27 | H34 | 145.8° | 180.0° |
| H33 | C27 | N4 | H35 | 79.8° | 120.1° |
| H34 | C27 | N4 | H35 | 160.1° | 120.0° |
| H36 | C30 | C31 | H37 | 24.2° | 0.1° |
| C33 | N7 | H39 | C4 | 180.0° | 180.0° |
| N7 | C33 | C34 | C35 | 121.6° | 121.0° |
| N7 | C33 | C34 | H40 | 121.1° | 119.4° |
| N7 | C33 | C35 | H40 | 120.8° | 120.2° |
| N7 | C33 | C34 | O7 | 175.7° | 20.0° |
| N7 | C33 | C34 | O8 | 32.8° | 160.0° |
| N7 | C33 | C35 | C36 | 49.9° | 171.7° |
| N7 | C33 | C35 | H41 | 70.7° | 51.9° |
| N7 | C33 | C35 | H42 | 170.5° | 68.4° |
| H39 | N7 | C33 | C34 | 98.3° | 56.3° |
| H39 | N7 | C33 | C35 | 20.7° | 176.5° |
| H39 | N7 | C33 | H40 | 140.9° | 63.2° |
| C34 | C33 | C35 | H40 | 117.7° | 119.5° |
| C33 | C34 | O7 | O8 | 151.3° | 180.0° |
| C34 | C33 | C35 | C36 | 171.3° | 68.1° |
| C34 | C33 | C35 | H41 | 50.7° | 172.1° |
| C34 | C33 | C35 | H42 | 68.0° | 51.8° |
| C33 | C34 | O8 | H46 | 150.8° | 180.0° |
| C34 | C33 | N7 | C4 | 81.7° | 123.8° |
| C35 | C33 | C34 | O7 | 62.7° | 101.0° |
| C35 | C33 | C34 | O8 | 88.8° | 79.0° |
| C33 | C35 | C36 | H41 | 120.6° | 119.9° |
| C33 | C35 | C36 | H42 | 120.6° | 119.9° |
| C33 | C35 | H41 | H42 | 118.1° | 120.3° |
| C33 | C35 | C36 | N8 | 56.6° | 166.0° |
| C33 | C35 | C36 | H43 | 63.1° | 46.1° |
| C33 | C35 | C36 | H44 | 176.3° | 74.1° |
| C35 | C33 | N7 | C4 | 159.3° | 3.5° |
| H40 | C33 | C34 | O7 | 54.6° | 139.4° |
| H40 | C33 | C34 | O8 | 153.9° | 40.6° |
| H40 | C33 | C35 | C36 | 71.0° | 51.5° |
| H40 | C33 | C35 | H41 | 168.4° | 68.4° |
| H40 | C33 | C35 | H42 | 49.7° | 171.3° |
| H40 | C33 | N7 | C4 | 39.1° | 116.8° |
| O7 | C34 | O8 | H46 | 0.0° | 0.0° |
| C36 | C35 | H41 | H42 | 118.2° | 120.2° |
| C35 | C36 | N8 | H43 | 119.7° | 119.8° |
| C35 | C36 | N8 | H44 | 119.8° | 119.9° |
| C35 | C36 | H43 | H44 | 120.8° | 120.2° |
| C35 | C36 | N8 | H45 | 87.1° | 111.2° |
| C35 | C36 | N8 | C23 | 92.9° | 68.7° |
| H41 | C35 | C36 | N8 | 177.2° | 74.2° |
| H41 | C35 | C36 | H43 | 57.5° | 166.0° |
| H41 | C35 | C36 | H44 | 63.0° | 45.8° |
| H42 | C35 | C36 | N8 | 64.0° | 46.1° |
| H42 | C35 | C36 | H43 | 176.3° | 73.7° |
| H42 | C35 | C36 | H44 | 55.7° | 166.0° |
| N8 | C36 | H43 | H44 | 120.7° | 120.3° |
| C36 | N8 | H45 | C23 | 180.0° | 179.9° |
| H43 | C36 | N8 | H45 | 153.2° | 8.6° |
| H43 | C36 | N8 | C23 | 26.8° | 171.5° |
| H44 | C36 | N8 | H45 | 32.7° | 128.9° |
| H44 | C36 | N8 | C23 | 147.3° | 51.2° |
