PRD_000958
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C10 | sing | 1.53Å | 1.50Å | |
| C13 | C10 | sing | 1.53Å | 1.56Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C30 | C31 | sing | 1.53Å | 1.51Å | |
| C30 | C29 | sing | 1.53Å | 1.49Å | |
| C9 | N8 | sing | 1.46Å | 1.46Å | |
| C9 | C14 | sing | 1.51Å | 1.52Å | |
| C31 | C29 | sing | 1.53Å | 1.49Å | |
| N8 | C1 | sing | 1.35Å | 1.33Å | |
| C1 | O3 | sing | 1.35Å | 1.35Å | |
| C1 | O2 | doub | 1.22Å | 1.24Å | |
| O3 | C4 | sing | 1.45Å | 1.48Å | |
| C29 | C28 | sing | 1.53Å | 1.51Å | |
| C6 | C4 | sing | 1.53Å | 1.55Å | |
| C14 | O15 | doub | 1.21Å | 1.23Å | |
| C14 | N16 | sing | 1.35Å | 1.34Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C7 | sing | 1.53Å | 1.56Å | |
| O25 | C24 | doub | 1.21Å | 1.23Å | |
| N16 | C17 | sing | 1.48Å | 1.47Å | |
| N16 | C18 | sing | 1.48Å | 1.46Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C17 | C20 | sing | 1.54Å | 1.48Å | |
| C24 | N26 | sing | 1.35Å | 1.33Å | |
| C24 | C18 | sing | 1.51Å | 1.52Å | |
| C27 | N26 | sing | 1.46Å | 1.46Å | |
| C27 | C33 | sing | 1.53Å | 1.54Å | |
| O34 | C36 | doub | 1.21Å | 1.24Å | |
| C18 | C19 | sing | 1.54Å | 1.50Å | |
| C20 | C19 | sing | 1.55Å | 1.46Å | |
| C20 | C21 | sing | 1.54Å | 1.50Å | |
| C36 | N35 | sing | 1.35Å | 1.33Å | |
| C36 | C33 | sing | 1.51Å | 1.51Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C33 | O32 | sing | 1.43Å | 1.46Å | |
| C21 | C23 | sing | 1.53Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| N8 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| N26 | H32 | sing | 0.97Å | 1.00Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C28 | H34 | sing | 1.09Å | 1.10Å | |
| C28 | H35 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C31 | H39 | sing | 1.09Å | 1.10Å | |
| C31 | H40 | sing | 1.09Å | 1.10Å | |
| O32 | H41 | sing | 0.97Å | 0.95Å | |
| C33 | H42 | sing | 1.09Å | 1.10Å | |
| N35 | H43 | sing | 0.97Å | 1.00Å | |
| N35 | H44 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C10 | C13 | 109.4° | 109.4° |
| C12 | C10 | C11 | 108.2° | 109.5° |
| C12 | C10 | C9 | 110.2° | 109.5° |
| C10 | C12 | H15 | 109.5° | 109.5° |
| C10 | C12 | H16 | 109.5° | 109.5° |
| C10 | C12 | H17 | 109.5° | 109.5° |
| C13 | C10 | C11 | 109.3° | 109.5° |
| C13 | C10 | C9 | 113.9° | 109.5° |
| C10 | C13 | H18 | 109.5° | 109.5° |
| C10 | C13 | H19 | 109.5° | 109.5° |
| C10 | C13 | H20 | 109.4° | 109.5° |
| C11 | C10 | C9 | 105.6° | 109.5° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.4° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C9 | N8 | 115.9° | 109.5° |
| C10 | C9 | C14 | 111.7° | 109.5° |
| C10 | C9 | H11 | 105.6° | 109.5° |
| C31 | C30 | C29 | 59.2° | 60.0° |
| C30 | C31 | C29 | 59.7° | 60.0° |
| C31 | C30 | H37 | 120.1° | 117.5° |
| C31 | C30 | H38 | 120.1° | 117.5° |
| C30 | C31 | H39 | 120.1° | 117.5° |
| C30 | C31 | H40 | 120.0° | 117.5° |
| C30 | C29 | C31 | 61.1° | 60.1° |
| C30 | C29 | C28 | 119.5° | 117.5° |
| C30 | C29 | H36 | 115.4° | 117.5° |
| C29 | C30 | H37 | 120.1° | 117.5° |
| C29 | C30 | H38 | 120.1° | 117.5° |
| N8 | C9 | C14 | 111.3° | 109.5° |
| C9 | N8 | C1 | 121.2° | 120.0° |
| C9 | N8 | H10 | 119.4° | 120.0° |
| N8 | C9 | H11 | 106.1° | 109.5° |
| C9 | C14 | O15 | 120.9° | 120.0° |
| C9 | C14 | N16 | 117.0° | 120.0° |
| C14 | C9 | H11 | 105.4° | 109.4° |
| C31 | C29 | C28 | 119.8° | 117.5° |
| C31 | C29 | H36 | 115.5° | 117.5° |
| C29 | C31 | H39 | 120.1° | 117.5° |
| C29 | C31 | H40 | 120.1° | 117.5° |
| N8 | C1 | O3 | 109.6° | 120.0° |
| N8 | C1 | O2 | 123.2° | 120.0° |
| C1 | N8 | H10 | 119.4° | 120.0° |
| O3 | C1 | O2 | 127.2° | 120.0° |
| C1 | O3 | C4 | 124.8° | 117.0° |
| O3 | C4 | C6 | 111.0° | 109.5° |
| O3 | C4 | C5 | 106.8° | 109.5° |
| O3 | C4 | C7 | 112.2° | 109.4° |
| C29 | C28 | C27 | 109.5° | 109.5° |
| C29 | C28 | H34 | 109.5° | 109.5° |
| C29 | C28 | H35 | 109.5° | 109.5° |
| C28 | C29 | H36 | 115.0° | 115.5° |
| C6 | C4 | C5 | 106.0° | 109.5° |
| C6 | C4 | C7 | 110.4° | 109.5° |
| C4 | C6 | H4 | 109.5° | 109.5° |
| C4 | C6 | H5 | 109.5° | 109.5° |
| C4 | C6 | H6 | 109.5° | 109.5° |
| O15 | C14 | N16 | 122.1° | 120.0° |
| C14 | N16 | C17 | 128.0° | 127.9° |
| C14 | N16 | C18 | 120.3° | 127.8° |
| C5 | C4 | C7 | 110.2° | 109.4° |
| C4 | C5 | H1 | 109.5° | 109.6° |
| C4 | C5 | H2 | 109.5° | 109.4° |
| C4 | C5 | H3 | 109.4° | 109.4° |
| C4 | C7 | H7 | 109.5° | 109.5° |
| C4 | C7 | H8 | 109.4° | 109.5° |
| C4 | C7 | H9 | 109.5° | 109.5° |
| O25 | C24 | N26 | 123.4° | 120.0° |
| O25 | C24 | C18 | 120.2° | 120.0° |
| C17 | N16 | C18 | 111.7° | 104.3° |
| N16 | C17 | C20 | 104.4° | 104.6° |
| N16 | C17 | H21 | 110.7° | 110.4° |
| N16 | C17 | H22 | 110.7° | 110.5° |
| N16 | C18 | C24 | 107.5° | 110.5° |
| N16 | C18 | C19 | 105.3° | 104.6° |
| N16 | C18 | H23 | 113.8° | 110.4° |
| C28 | C27 | N26 | 111.1° | 109.5° |
| C28 | C27 | C33 | 109.9° | 109.5° |
| C28 | C27 | H33 | 108.2° | 109.4° |
| C27 | C28 | H34 | 109.5° | 109.4° |
| C27 | C28 | H35 | 109.5° | 109.4° |
| C17 | C20 | C19 | 110.1° | 104.9° |
| C17 | C20 | C21 | 116.4° | 118.2° |
| C20 | C17 | H21 | 110.7° | 110.4° |
| C20 | C17 | H22 | 110.7° | 110.4° |
| C17 | C20 | H25 | 118.7° | 117.6° |
| N26 | C24 | C18 | 116.3° | 120.0° |
| C24 | N26 | C27 | 122.2° | 120.0° |
| C24 | N26 | H32 | 118.9° | 120.0° |
| C24 | C18 | C19 | 103.7° | 110.4° |
| C24 | C18 | H23 | 112.8° | 110.4° |
| N26 | C27 | C33 | 110.3° | 109.5° |
| C27 | N26 | H32 | 118.9° | 120.0° |
| N26 | C27 | H33 | 109.1° | 109.4° |
| C27 | C33 | C36 | 107.8° | 109.5° |
| C27 | C33 | O32 | 110.2° | 109.4° |
| C33 | C27 | H33 | 108.1° | 109.5° |
| C27 | C33 | H42 | 109.0° | 109.5° |
| O34 | C36 | N35 | 123.3° | 120.0° |
| O34 | C36 | C33 | 119.9° | 120.0° |
| C18 | C19 | C20 | 107.4° | 104.9° |
| C18 | C19 | C21 | 115.8° | 118.1° |
| C19 | C18 | H23 | 113.0° | 110.4° |
| C18 | C19 | H24 | 119.4° | 117.6° |
| C19 | C20 | C21 | 61.4° | 59.5° |
| C20 | C19 | C21 | 60.6° | 59.9° |
| C20 | C19 | H24 | 120.3° | 123.2° |
| C19 | C20 | H25 | 119.0° | 121.8° |
| C20 | C21 | C19 | 57.9° | 60.6° |
| C20 | C21 | C23 | 116.7° | 117.3° |
| C20 | C21 | C22 | 120.2° | 117.5° |
| C21 | C20 | H25 | 118.1° | 120.4° |
| N35 | C36 | C33 | 116.8° | 120.0° |
| C36 | N35 | H43 | 120.0° | 120.0° |
| C36 | N35 | H44 | 120.0° | 120.0° |
| C36 | C33 | O32 | 110.2° | 109.5° |
| C36 | C33 | H42 | 109.5° | 109.5° |
| C19 | C21 | C23 | 125.1° | 117.4° |
| C19 | C21 | C22 | 116.4° | 117.5° |
| C21 | C19 | H24 | 119.1° | 119.5° |
| C33 | O32 | H41 | 109.5° | 114.1° |
| O32 | C33 | H42 | 110.1° | 109.5° |
| C23 | C21 | C22 | 111.2° | 115.5° |
| C21 | C23 | H29 | 109.5° | 109.5° |
| C21 | C23 | H30 | 109.5° | 109.4° |
| C21 | C23 | H31 | 109.4° | 109.5° |
| C21 | C22 | H26 | 109.5° | 109.5° |
| C21 | C22 | H27 | 109.4° | 109.5° |
| C21 | C22 | H28 | 109.5° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.4° | 109.4° |
| H4 | C6 | H6 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.4° |
| H7 | C7 | H9 | 109.5° | 109.4° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H12 | C11 | H14 | 109.4° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.4° | 109.4° |
| H15 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.4° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H18 | C13 | H20 | 109.5° | 109.5° |
| H19 | C13 | H20 | 109.5° | 109.4° |
| H21 | C17 | H22 | 109.5° | 110.4° |
| H26 | C22 | H27 | 109.5° | 109.5° |
| H26 | C22 | H28 | 109.5° | 109.5° |
| H27 | C22 | H28 | 109.5° | 109.4° |
| H29 | C23 | H30 | 109.4° | 109.5° |
| H29 | C23 | H31 | 109.5° | 109.5° |
| H30 | C23 | H31 | 109.5° | 109.5° |
| H34 | C28 | H35 | 109.4° | 109.5° |
| H37 | C30 | H38 | 109.5° | 115.6° |
| H39 | C31 | H40 | 109.5° | 115.6° |
| H43 | N35 | H44 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C10 | C13 | C11 | 118.3° | 120.0° |
| C12 | C10 | C13 | C9 | 123.8° | 120.0° |
| C12 | C10 | C11 | C9 | 118.0° | 120.0° |
| C12 | C10 | C9 | N8 | 60.8° | 178.3° |
| C12 | C10 | C9 | C14 | 170.3° | 58.3° |
| C12 | C10 | C9 | H11 | 56.3° | 61.6° |
| C12 | C10 | C11 | H12 | 180.0° | 60.0° |
| C12 | C10 | C11 | H13 | 60.0° | 60.0° |
| C12 | C10 | C11 | H14 | 60.0° | 179.9° |
| C10 | C12 | H15 | H16 | 120.0° | 120.0° |
| C10 | C12 | H15 | H17 | 120.0° | 120.0° |
| C10 | C12 | H16 | H17 | 120.0° | 120.0° |
| C12 | C10 | C13 | H18 | 180.0° | 60.0° |
| C12 | C10 | C13 | H19 | 60.0° | 60.0° |
| C12 | C10 | C13 | H20 | 60.0° | 180.0° |
| C13 | C10 | C11 | C9 | 122.9° | 120.0° |
| C13 | C10 | C9 | N8 | 62.6° | 61.7° |
| C13 | C10 | C9 | C14 | 66.3° | 178.3° |
| C13 | C10 | C9 | H11 | 179.7° | 58.4° |
| C13 | C10 | C11 | H12 | 60.9° | 180.0° |
| C13 | C10 | C11 | H13 | 179.1° | 60.0° |
| C13 | C10 | C11 | H14 | 59.1° | 59.9° |
| C13 | C10 | C12 | H15 | 180.0° | 174.9° |
| C13 | C10 | C12 | H16 | 60.0° | 65.1° |
| C13 | C10 | C12 | H17 | 60.0° | 55.0° |
| C10 | C13 | H18 | H19 | 120.0° | 120.0° |
| C10 | C13 | H18 | H20 | 120.0° | 120.0° |
| C10 | C13 | H19 | H20 | 120.0° | 120.0° |
| C11 | C10 | C9 | N8 | 177.5° | 58.3° |
| C11 | C10 | C9 | C14 | 53.7° | 61.7° |
| C11 | C10 | C9 | H11 | 60.4° | 178.4° |
| C10 | C11 | H12 | H13 | 120.0° | 120.0° |
| C10 | C11 | H12 | H14 | 120.0° | 120.0° |
| C10 | C11 | H13 | H14 | 120.0° | 120.0° |
| C11 | C10 | C12 | H15 | 61.0° | 54.9° |
| C11 | C10 | C12 | H16 | 179.0° | 174.9° |
| C11 | C10 | C12 | H17 | 59.0° | 65.1° |
| C11 | C10 | C13 | H18 | 61.7° | 60.0° |
| C11 | C10 | C13 | H19 | 58.4° | 180.0° |
| C11 | C10 | C13 | H20 | 178.3° | 60.0° |
| C10 | C9 | N8 | C14 | 129.1° | 120.0° |
| C10 | C9 | N8 | H11 | 116.8° | 120.1° |
| C10 | C9 | C14 | H11 | 114.2° | 120.0° |
| C10 | C9 | N8 | C1 | 152.7° | 85.0° |
| C10 | C9 | C14 | O15 | 58.8° | 90.6° |
| C10 | C9 | C14 | N16 | 123.5° | 89.4° |
| C10 | C9 | N8 | H10 | 27.3° | 95.1° |
| C9 | C10 | C11 | H12 | 62.0° | 60.0° |
| C9 | C10 | C11 | H13 | 58.0° | 180.0° |
| C9 | C10 | C11 | H14 | 178.0° | 60.0° |
| C9 | C10 | C12 | H15 | 54.0° | 65.1° |
| C9 | C10 | C12 | H16 | 65.9° | 54.9° |
| C9 | C10 | C12 | H17 | 174.1° | 174.9° |
| C9 | C10 | C13 | H18 | 56.2° | 180.0° |
| C9 | C10 | C13 | H19 | 176.2° | 60.0° |
| C9 | C10 | C13 | H20 | 63.8° | 60.0° |
| C31 | C30 | C29 | H37 | 109.2° | 107.4° |
| C31 | C30 | C29 | H38 | 109.3° | 107.4° |
| C30 | C31 | C29 | H39 | 109.4° | 107.5° |
| C30 | C31 | C29 | H40 | 109.4° | 107.5° |
| C31 | C30 | C29 | C28 | 109.9° | 107.5° |
| C31 | C30 | C29 | H36 | 106.4° | 107.6° |
| C31 | C30 | H37 | H38 | 145.1° | 145.6° |
| C30 | C31 | H39 | H40 | 144.9° | 145.7° |
| C30 | C29 | C28 | H36 | 143.8° | 145.6° |
| C30 | C29 | C28 | C27 | 93.3° | 175.1° |
| C30 | C29 | C28 | H34 | 26.7° | 65.0° |
| C30 | C29 | C28 | H35 | 146.7° | 55.1° |
| C29 | C30 | H37 | H38 | 145.2° | 145.8° |
| N8 | C9 | C14 | H11 | 114.6° | 120.0° |
| C9 | N8 | C1 | H10 | 180.0° | 179.9° |
| C9 | N8 | C1 | O3 | 169.0° | 180.0° |
| C9 | N8 | C1 | O2 | 10.6° | 0.3° |
| N8 | C9 | C14 | O15 | 72.5° | 29.4° |
| N8 | C9 | C14 | N16 | 105.3° | 150.6° |
| C14 | C9 | N8 | C1 | 78.2° | 154.9° |
| C9 | C14 | O15 | N16 | 177.7° | 180.0° |
| C9 | C14 | N16 | C17 | 0.6° | 4.6° |
| C9 | C14 | N16 | C18 | 179.5° | 174.9° |
| C14 | C9 | N8 | H10 | 101.8° | 25.0° |
| C31 | C29 | C28 | H36 | 144.6° | 145.7° |
| C31 | C29 | C28 | C27 | 164.9° | 116.3° |
| C31 | C29 | C28 | H34 | 44.9° | 3.7° |
| C31 | C29 | C28 | H35 | 75.1° | 123.7° |
| C29 | C31 | H39 | H40 | 144.9° | 145.7° |
| N8 | C1 | O3 | O2 | 179.6° | 179.7° |
| N8 | C1 | O3 | C4 | 179.6° | 179.8° |
| C1 | N8 | C9 | H11 | 36.0° | 35.0° |
| C1 | O3 | C4 | C6 | 69.9° | 180.0° |
| C1 | O3 | C4 | C5 | 175.0° | 59.9° |
| C1 | O3 | C4 | C7 | 54.1° | 60.0° |
| O3 | C1 | N8 | H10 | 11.0° | 0.1° |
| O2 | C1 | O3 | C4 | 0.1° | 0.0° |
| O2 | C1 | N8 | H10 | 169.5° | 179.6° |
| O3 | C4 | C6 | C5 | 115.6° | 120.1° |
| O3 | C4 | C6 | C7 | 125.1° | 120.0° |
| O3 | C4 | C5 | C7 | 122.1° | 120.0° |
| O3 | C4 | C5 | H1 | 180.0° | 60.0° |
| O3 | C4 | C5 | H2 | 60.0° | 180.0° |
| O3 | C4 | C5 | H3 | 60.0° | 60.1° |
| O3 | C4 | C6 | H4 | 180.0° | 60.1° |
| O3 | C4 | C6 | H5 | 60.0° | 180.0° |
| O3 | C4 | C6 | H6 | 60.0° | 59.9° |
| O3 | C4 | C7 | H7 | 180.0° | 60.0° |
| O3 | C4 | C7 | H8 | 60.0° | 180.0° |
| O3 | C4 | C7 | H9 | 60.0° | 60.0° |
| C29 | C28 | C27 | H34 | 120.0° | 120.0° |
| C29 | C28 | C27 | H35 | 120.0° | 120.0° |
| C29 | C28 | C27 | N26 | 55.3° | 65.0° |
| C29 | C28 | C27 | C33 | 177.6° | 175.0° |
| C29 | C28 | C27 | H33 | 64.6° | 55.0° |
| C29 | C28 | H34 | H35 | 120.0° | 120.1° |
| C28 | C29 | C30 | H37 | 140.8° | 0.1° |
| C28 | C29 | C30 | H38 | 0.7° | 145.0° |
| C28 | C29 | C31 | H39 | 0.1° | 145.0° |
| C28 | C29 | C31 | H40 | 141.3° | 0.0° |
| C6 | C4 | C5 | C7 | 119.4° | 120.0° |
| C6 | C4 | C5 | H1 | 61.5° | 180.0° |
| C6 | C4 | C5 | H2 | 178.5° | 60.0° |
| C6 | C4 | C5 | H3 | 58.5° | 60.0° |
| C4 | C6 | H4 | H5 | 120.0° | 120.0° |
| C4 | C6 | H4 | H6 | 120.0° | 120.0° |
| C4 | C6 | H5 | H6 | 120.0° | 120.1° |
| C6 | C4 | C7 | H7 | 55.6° | 60.0° |
| C6 | C4 | C7 | H8 | 64.4° | 60.0° |
| C6 | C4 | C7 | H9 | 175.6° | 180.0° |
| O15 | C14 | N16 | C17 | 178.4° | 175.4° |
| O15 | C14 | N16 | C18 | 2.7° | 5.1° |
| O15 | C14 | C9 | H11 | 172.9° | 149.4° |
| C14 | N16 | C17 | C18 | 179.0° | 179.6° |
| C14 | N16 | C17 | C20 | 169.0° | 140.4° |
| C14 | N16 | C18 | C24 | 59.2° | 100.7° |
| C14 | N16 | C18 | C19 | 169.3° | 140.5° |
| N16 | C14 | C9 | H11 | 9.3° | 30.6° |
| C14 | N16 | C17 | H21 | 71.8° | 21.6° |
| C14 | N16 | C17 | H22 | 49.8° | 100.7° |
| C14 | N16 | C18 | H23 | 66.4° | 21.7° |
| C4 | C5 | H1 | H2 | 120.0° | 120.0° |
| C4 | C5 | H1 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H3 | 120.0° | 119.9° |
| C5 | C4 | C6 | H4 | 64.4° | 60.0° |
| C5 | C4 | C6 | H5 | 55.6° | 59.9° |
| C5 | C4 | C6 | H6 | 175.6° | 180.0° |
| C5 | C4 | C7 | H7 | 61.2° | 180.0° |
| C5 | C4 | C7 | H8 | 178.8° | 60.1° |
| C5 | C4 | C7 | H9 | 58.8° | 60.0° |
| C7 | C4 | C5 | H1 | 57.9° | 60.0° |
| C7 | C4 | C5 | H2 | 62.1° | 60.0° |
| C7 | C4 | C5 | H3 | 177.9° | 180.0° |
| C7 | C4 | C6 | H4 | 54.9° | 180.0° |
| C7 | C4 | C6 | H5 | 174.9° | 60.1° |
| C7 | C4 | C6 | H6 | 65.1° | 60.0° |
| C4 | C7 | H7 | H8 | 120.0° | 120.0° |
| C4 | C7 | H7 | H9 | 120.0° | 120.0° |
| C4 | C7 | H8 | H9 | 120.0° | 120.1° |
| O25 | C24 | C18 | N16 | 46.4° | 18.5° |
| O25 | C24 | N26 | C18 | 176.5° | 180.0° |
| O25 | C24 | N26 | C27 | 4.3° | 0.0° |
| O25 | C24 | C18 | C19 | 64.8° | 96.6° |
| O25 | C24 | C18 | H23 | 172.6° | 141.0° |
| O25 | C24 | N26 | H32 | 175.7° | 179.9° |
| N16 | C17 | C20 | H21 | 119.2° | 118.8° |
| N16 | C17 | C20 | H22 | 119.2° | 118.9° |
| C17 | N16 | C18 | C24 | 119.9° | 78.9° |
| C17 | N16 | C18 | C19 | 9.7° | 39.9° |
| N16 | C17 | C20 | C19 | 6.2° | 24.0° |
| N16 | C17 | C20 | C21 | 73.4° | 39.0° |
| N16 | C17 | H21 | H22 | 122.4° | 122.4° |
| C17 | N16 | C18 | H23 | 114.5° | 158.7° |
| N16 | C17 | C20 | H25 | 136.0° | 163.0° |
| C18 | N16 | C17 | C20 | 10.0° | 39.9° |
| N16 | C18 | C24 | N26 | 130.2° | 161.5° |
| N16 | C18 | C24 | C19 | 111.2° | 115.2° |
| N16 | C18 | C24 | H23 | 126.2° | 122.4° |
| N16 | C18 | C19 | H23 | 124.7° | 118.7° |
| N16 | C18 | C19 | C20 | 5.5° | 24.0° |
| N16 | C18 | C19 | C21 | 70.7° | 39.5° |
| C18 | N16 | C17 | H21 | 109.2° | 158.7° |
| C18 | N16 | C17 | H22 | 129.1° | 78.9° |
| N16 | C18 | C19 | H24 | 136.0° | 165.1° |
| C28 | C27 | N26 | C24 | 121.5° | 155.0° |
| C28 | C27 | N26 | C33 | 122.1° | 120.0° |
| C28 | C27 | N26 | H33 | 119.3° | 120.0° |
| C28 | C27 | C33 | H33 | 117.9° | 120.0° |
| C28 | C27 | C33 | C36 | 72.2° | 180.0° |
| C28 | C27 | C33 | O32 | 167.5° | 60.0° |
| C28 | C27 | N26 | H32 | 58.5° | 24.9° |
| C27 | C28 | H34 | H35 | 120.0° | 120.0° |
| C27 | C28 | C29 | H36 | 50.5° | 29.5° |
| C28 | C27 | C33 | H42 | 46.6° | 60.0° |
| C17 | C20 | C19 | C18 | 0.5° | 0.0° |
| C17 | C20 | C19 | C21 | 109.8° | 114.2° |
| C17 | C20 | C19 | H25 | 142.0° | 136.8° |
| C17 | C20 | C21 | H25 | 150.8° | 157.4° |
| C17 | C20 | C21 | C23 | 16.7° | 16.4° |
| C17 | C20 | C21 | C22 | 156.3° | 161.0° |
| C20 | C17 | H21 | H22 | 122.3° | 122.4° |
| C17 | C20 | C19 | H24 | 141.6° | 138.2° |
| C24 | N26 | C27 | H32 | 180.0° | 179.9° |
| C24 | N26 | C27 | C33 | 116.4° | 85.0° |
| N26 | C24 | C18 | C19 | 118.6° | 83.3° |
| N26 | C24 | C18 | H23 | 4.0° | 39.1° |
| C24 | N26 | C27 | H33 | 2.2° | 35.0° |
| C18 | C24 | N26 | C27 | 179.2° | 180.0° |
| C24 | C18 | C19 | H23 | 122.5° | 122.4° |
| C24 | C18 | C19 | C20 | 118.3° | 94.8° |
| C24 | C18 | C19 | C21 | 176.5° | 158.3° |
| C24 | C18 | C19 | H24 | 23.2° | 46.2° |
| C18 | C24 | N26 | H32 | 0.8° | 0.1° |
| N26 | C27 | C33 | H33 | 119.2° | 120.0° |
| N26 | C27 | C33 | C36 | 165.0° | 60.0° |
| N26 | C27 | C33 | O32 | 44.6° | 60.0° |
| N26 | C27 | C28 | H34 | 175.3° | 55.0° |
| N26 | C27 | C28 | H35 | 64.7° | 175.0° |
| N26 | C27 | C33 | H42 | 76.3° | 180.0° |
| C27 | C33 | C36 | O34 | 73.7° | 115.0° |
| C27 | C33 | C36 | N35 | 106.0° | 65.0° |
| C27 | C33 | C36 | O32 | 120.3° | 120.0° |
| C27 | C33 | C36 | H42 | 118.5° | 120.0° |
| C27 | C33 | O32 | H42 | 120.3° | 120.0° |
| C33 | C27 | N26 | H32 | 63.6° | 95.1° |
| C33 | C27 | C28 | H34 | 62.3° | 65.0° |
| C33 | C27 | C28 | H35 | 57.6° | 55.0° |
| C27 | C33 | O32 | H41 | 180.0° | 60.0° |
| O34 | C36 | N35 | C33 | 179.8° | 180.0° |
| O34 | C36 | C33 | O32 | 165.9° | 5.0° |
| O34 | C36 | C33 | H42 | 44.7° | 125.0° |
| O34 | C36 | N35 | H43 | 0.0° | 0.0° |
| O34 | C36 | N35 | H44 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 110.3° | 114.2° |
| C18 | C19 | C20 | H24 | 141.1° | 138.2° |
| C18 | C19 | C21 | H24 | 153.3° | 155.0° |
| C18 | C19 | C21 | C23 | 5.7° | 16.0° |
| C18 | C19 | C21 | C22 | 153.1° | 160.8° |
| C18 | C19 | C20 | H25 | 141.5° | 136.8° |
| C19 | C20 | C21 | H25 | 109.6° | 111.3° |
| C20 | C19 | C21 | H24 | 110.4° | 113.5° |
| C19 | C20 | C21 | C23 | 116.4° | 107.7° |
| C19 | C20 | C21 | C22 | 104.1° | 107.7° |
| C19 | C20 | C17 | H21 | 113.0° | 142.8° |
| C19 | C20 | C17 | H22 | 125.4° | 94.8° |
| C20 | C19 | C18 | H23 | 119.3° | 142.8° |
| C20 | C21 | C23 | C22 | 143.0° | 145.3° |
| C21 | C20 | C17 | H21 | 45.8° | 79.8° |
| C21 | C20 | C17 | H22 | 167.4° | 157.8° |
| C20 | C21 | C22 | H26 | 180.0° | 129.3° |
| C20 | C21 | C22 | H27 | 60.0° | 110.6° |
| C20 | C21 | C22 | H28 | 60.0° | 9.3° |
| C20 | C21 | C23 | H29 | 180.0° | 9.3° |
| C20 | C21 | C23 | H30 | 60.0° | 110.7° |
| C20 | C21 | C23 | H31 | 60.0° | 129.3° |
| N35 | C36 | C33 | O32 | 14.3° | 175.0° |
| N35 | C36 | C33 | H42 | 135.5° | 55.0° |
| C36 | N35 | H43 | H44 | 180.0° | 180.0° |
| C36 | C33 | O32 | H42 | 120.9° | 120.0° |
| C36 | C33 | C27 | H33 | 45.7° | 60.0° |
| C36 | C33 | O32 | H41 | 61.1° | 59.9° |
| C33 | C36 | N35 | H43 | 179.8° | 180.0° |
| C33 | C36 | N35 | H44 | 0.2° | 0.0° |
| C19 | C21 | C23 | C22 | 148.9° | 145.4° |
| C21 | C19 | C18 | H23 | 54.0° | 79.3° |
| C19 | C21 | C22 | H26 | 113.3° | 60.0° |
| C19 | C21 | C22 | H27 | 126.6° | 179.9° |
| C19 | C21 | C22 | H28 | 6.7° | 60.0° |
| C19 | C21 | C23 | H29 | 111.9° | 60.0° |
| C19 | C21 | C23 | H30 | 8.1° | 180.0° |
| C19 | C21 | C23 | H31 | 128.1° | 60.1° |
| O32 | C33 | C27 | H33 | 74.6° | 180.0° |
| C23 | C21 | C19 | H24 | 147.6° | 138.9° |
| C23 | C21 | C20 | H25 | 134.1° | 141.0° |
| C23 | C21 | C22 | H26 | 38.5° | 85.4° |
| C23 | C21 | C22 | H27 | 81.6° | 34.7° |
| C23 | C21 | C22 | H28 | 158.5° | 154.6° |
| C21 | C23 | H29 | H30 | 120.0° | 120.0° |
| C21 | C23 | H29 | H31 | 120.0° | 120.0° |
| C21 | C23 | H30 | H31 | 120.0° | 120.0° |
| C22 | C21 | C19 | H24 | 0.2° | 5.8° |
| C22 | C21 | C20 | H25 | 5.5° | 3.6° |
| C21 | C22 | H26 | H27 | 120.0° | 120.0° |
| C21 | C22 | H26 | H28 | 120.0° | 120.0° |
| C21 | C22 | H27 | H28 | 120.0° | 120.0° |
| C22 | C21 | C23 | H29 | 37.0° | 154.6° |
| C22 | C21 | C23 | H30 | 157.0° | 34.6° |
| C22 | C21 | C23 | H31 | 83.0° | 85.4° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | H5 | H6 | 120.0° | 120.0° |
| H7 | C7 | H8 | H9 | 120.0° | 120.0° |
| H10 | N8 | C9 | H11 | 144.0° | 144.9° |
| H12 | C11 | H13 | H14 | 120.0° | 120.0° |
| H15 | C12 | H16 | H17 | 120.0° | 120.0° |
| H18 | C13 | H19 | H20 | 120.0° | 120.0° |
| H21 | C17 | C20 | H25 | 104.8° | 78.2° |
| H22 | C17 | C20 | H25 | 16.8° | 44.1° |
| H23 | C18 | C19 | H24 | 99.2° | 76.2° |
| H24 | C19 | C20 | H25 | 0.4° | 1.4° |
| H26 | C22 | H27 | H28 | 120.0° | 120.0° |
| H29 | C23 | H30 | H31 | 120.0° | 120.0° |
| H32 | N26 | C27 | H33 | 177.8° | 144.9° |
| H33 | C27 | C28 | H34 | 55.5° | 174.9° |
| H33 | C27 | C28 | H35 | 175.4° | 65.1° |
| H33 | C27 | C33 | H42 | 164.5° | 60.0° |
| H34 | C28 | C29 | H36 | 170.5° | 149.4° |
| H35 | C28 | C29 | H36 | 69.5° | 90.5° |
| H36 | C29 | C30 | H37 | 2.8° | 145.0° |
| H36 | C29 | C30 | H38 | 144.3° | 0.1° |
| H36 | C29 | C31 | H39 | 144.4° | 0.0° |
| H36 | C29 | C31 | H40 | 3.1° | 145.0° |
| H37 | C30 | C31 | H39 | 141.4° | 145.0° |
| H37 | C30 | C31 | H40 | 0.1° | 0.0° |
| H38 | C30 | C31 | H39 | 0.1° | 0.1° |
| H38 | C30 | C31 | H40 | 141.3° | 145.0° |
| H41 | O32 | C33 | H42 | 59.7° | 180.0° |
