PRD_000907
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | O8 | sing | 1.45Å | 1.45Å | |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| O8 | C9 | sing | 1.35Å | 1.33Å | |
| O31 | C9 | doub | 1.21Å | 1.23Å | |
| C9 | N10 | sing | 1.35Å | 1.37Å | |
| N10 | C11 | sing | 1.47Å | 1.44Å | |
| C33 | C31 | sing | 1.53Å | 1.53Å | |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C11 | C30 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.55Å | |
| C27 | C25 | sing | 1.53Å | 1.54Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| O32 | C12 | doub | 1.21Å | 1.23Å | |
| C25 | C24 | sing | 1.53Å | 1.56Å | |
| C12 | N13 | sing | 1.35Å | 1.34Å | |
| N13 | C14 | sing | 1.46Å | 1.49Å | |
| C24 | C14 | sing | 1.53Å | 1.57Å | |
| C14 | C15 | sing | 1.51Å | 1.47Å | |
| C15 | O34 | doub | 1.21Å | 1.21Å | |
| C15 | N16 | sing | 1.35Å | 1.32Å | |
| N16 | C17 | sing | 1.46Å | 1.43Å | |
| C17 | C22 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| O33 | C22 | doub | 1.21Å | 1.43Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.56Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N10 | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| N13 | H10 | sing | 0.97Å | 1.00Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| N16 | H12 | sing | 0.97Å | 1.00Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C26 | H28 | sing | 1.09Å | 1.10Å | |
| C26 | H29 | sing | 1.09Å | 1.10Å | |
| C26 | H30 | sing | 1.09Å | 1.10Å | |
| C27 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| C30 | H34 | sing | 1.09Å | 1.10Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| C31 | H36 | sing | 1.09Å | 1.10Å | |
| C32 | H37 | sing | 1.09Å | 1.10Å | |
| C32 | H38 | sing | 1.09Å | 1.10Å | |
| C32 | H39 | sing | 1.09Å | 1.10Å | |
| C33 | H40 | sing | 1.09Å | 1.10Å | |
| C33 | H41 | sing | 1.09Å | 1.10Å | |
| C33 | H42 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C5 | C4 | C3 | 119.5° | 120.0° |
| C5 | C4 | H3 | 120.2° | 120.0° |
| C4 | C5 | H4 | 120.0° | 120.0° |
| C5 | C6 | C1 | 120.1° | 120.0° |
| C6 | C5 | H4 | 119.9° | 120.0° |
| C5 | C6 | H5 | 119.9° | 120.0° |
| C4 | C3 | C7 | 123.5° | 120.0° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C3 | C4 | H3 | 120.2° | 120.0° |
| C6 | C1 | C2 | 119.5° | 120.0° |
| C6 | C1 | H1 | 120.3° | 120.0° |
| C1 | C6 | H5 | 119.9° | 120.0° |
| C7 | C3 | C2 | 116.4° | 120.0° |
| C3 | C7 | O8 | 103.1° | 109.5° |
| C3 | C7 | H6 | 111.1° | 109.5° |
| C3 | C7 | H7 | 111.1° | 109.5° |
| C3 | C2 | C1 | 120.6° | 120.0° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C7 | O8 | C9 | 124.6° | 117.0° |
| O8 | C7 | H6 | 111.1° | 109.5° |
| O8 | C7 | H7 | 111.0° | 109.5° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| O8 | C9 | O31 | 121.7° | 120.0° |
| O8 | C9 | N10 | 116.1° | 120.0° |
| O31 | C9 | N10 | 121.9° | 120.0° |
| C9 | N10 | C11 | 116.7° | 120.0° |
| C9 | N10 | H8 | 121.6° | 120.0° |
| N10 | C11 | C30 | 110.3° | 109.5° |
| N10 | C11 | C12 | 92.0° | 109.5° |
| C11 | N10 | H8 | 121.7° | 120.0° |
| N10 | C11 | H9 | 116.1° | 109.4° |
| C33 | C31 | C30 | 110.4° | 109.5° |
| C33 | C31 | C32 | 108.0° | 109.5° |
| C33 | C31 | H36 | 110.1° | 109.4° |
| C31 | C33 | H40 | 109.5° | 109.5° |
| C31 | C33 | H41 | 109.5° | 109.5° |
| C31 | C33 | H42 | 109.5° | 109.5° |
| C30 | C31 | C32 | 107.8° | 109.5° |
| C31 | C30 | C11 | 113.2° | 109.5° |
| C31 | C30 | H34 | 108.6° | 109.5° |
| C31 | C30 | H35 | 108.5° | 109.5° |
| C30 | C31 | H36 | 110.2° | 109.5° |
| C32 | C31 | H36 | 110.2° | 109.5° |
| C31 | C32 | H37 | 109.5° | 109.5° |
| C31 | C32 | H38 | 109.5° | 109.5° |
| C31 | C32 | H39 | 109.5° | 109.5° |
| C30 | C11 | C12 | 107.3° | 109.5° |
| C30 | C11 | H9 | 114.6° | 109.5° |
| C11 | C30 | H34 | 108.5° | 109.4° |
| C11 | C30 | H35 | 108.6° | 109.4° |
| C11 | C12 | O32 | 117.4° | 120.0° |
| C11 | C12 | N13 | 127.3° | 119.9° |
| C12 | C11 | H9 | 114.2° | 109.5° |
| C27 | C25 | C26 | 107.3° | 109.5° |
| C27 | C25 | C24 | 111.0° | 109.5° |
| C27 | C25 | H27 | 109.8° | 109.4° |
| C25 | C27 | H31 | 109.5° | 109.5° |
| C25 | C27 | H32 | 109.4° | 109.5° |
| C25 | C27 | H33 | 109.4° | 109.5° |
| C26 | C25 | C24 | 109.2° | 109.5° |
| C26 | C25 | H27 | 109.9° | 109.5° |
| C25 | C26 | H28 | 109.5° | 109.5° |
| C25 | C26 | H29 | 109.4° | 109.4° |
| C25 | C26 | H30 | 109.5° | 109.5° |
| O32 | C12 | N13 | 115.3° | 120.0° |
| C25 | C24 | C14 | 115.4° | 109.4° |
| C25 | C24 | H25 | 108.0° | 109.5° |
| C25 | C24 | H26 | 108.0° | 109.4° |
| C24 | C25 | H27 | 109.6° | 109.5° |
| C12 | N13 | C14 | 112.9° | 120.0° |
| C12 | N13 | H10 | 123.6° | 120.0° |
| N13 | C14 | C24 | 113.0° | 109.5° |
| N13 | C14 | C15 | 107.2° | 109.5° |
| C14 | N13 | H10 | 123.5° | 120.0° |
| N13 | C14 | H11 | 109.6° | 109.5° |
| C24 | C14 | C15 | 108.6° | 109.4° |
| C24 | C14 | H11 | 108.5° | 109.5° |
| C14 | C24 | H25 | 107.9° | 109.5° |
| C14 | C24 | H26 | 108.0° | 109.5° |
| C14 | C15 | O34 | 121.0° | 120.0° |
| C14 | C15 | N16 | 117.1° | 120.0° |
| C15 | C14 | H11 | 109.9° | 109.4° |
| O34 | C15 | N16 | 121.8° | 120.0° |
| C15 | N16 | C17 | 121.3° | 120.0° |
| C15 | N16 | H12 | 119.3° | 120.0° |
| N16 | C17 | C22 | 107.1° | 109.5° |
| N16 | C17 | C18 | 108.7° | 109.5° |
| C17 | N16 | H12 | 119.3° | 120.0° |
| N16 | C17 | H13 | 110.2° | 109.5° |
| C22 | C17 | C18 | 113.2° | 109.5° |
| C17 | C22 | O33 | 110.3° | 120.0° |
| C22 | C17 | H13 | 109.0° | 109.5° |
| C17 | C22 | H23 | 124.8° | 120.0° |
| C17 | C18 | C19 | 110.9° | 109.5° |
| C18 | C17 | H13 | 108.7° | 109.5° |
| C17 | C18 | H14 | 109.1° | 109.5° |
| C17 | C18 | H15 | 109.1° | 109.5° |
| O33 | C22 | H23 | 124.9° | 120.0° |
| C21 | C19 | C18 | 111.2° | 109.4° |
| C21 | C19 | C20 | 107.7° | 109.5° |
| C21 | C19 | H16 | 109.3° | 109.4° |
| C19 | C21 | H20 | 109.5° | 109.5° |
| C19 | C21 | H21 | 109.4° | 109.5° |
| C19 | C21 | H22 | 109.5° | 109.4° |
| C18 | C19 | C20 | 110.3° | 109.5° |
| C19 | C18 | H14 | 109.1° | 109.4° |
| C19 | C18 | H15 | 109.1° | 109.5° |
| C18 | C19 | H16 | 108.9° | 109.5° |
| C20 | C19 | H16 | 109.4° | 109.5° |
| C19 | C20 | H17 | 109.5° | 109.5° |
| C19 | C20 | H18 | 109.5° | 109.5° |
| C19 | C20 | H19 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H17 | C20 | H18 | 109.4° | 109.4° |
| H17 | C20 | H19 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.4° | 109.5° |
| H20 | C21 | H21 | 109.5° | 109.5° |
| H20 | C21 | H22 | 109.5° | 109.5° |
| H21 | C21 | H22 | 109.5° | 109.4° |
| H25 | C24 | H26 | 109.5° | 109.5° |
| H28 | C26 | H29 | 109.5° | 109.4° |
| H28 | C26 | H30 | 109.5° | 109.5° |
| H29 | C26 | H30 | 109.5° | 109.5° |
| H31 | C27 | H32 | 109.4° | 109.4° |
| H31 | C27 | H33 | 109.5° | 109.4° |
| H32 | C27 | H33 | 109.5° | 109.5° |
| H34 | C30 | H35 | 109.5° | 109.5° |
| H37 | C32 | H38 | 109.4° | 109.5° |
| H37 | C32 | H39 | 109.4° | 109.5° |
| H38 | C32 | H39 | 109.5° | 109.4° |
| H40 | C33 | H41 | 109.5° | 109.5° |
| H40 | C33 | H42 | 109.5° | 109.5° |
| H41 | C33 | H42 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C5 | C4 | C3 | C7 | 178.6° | 179.8° |
| C5 | C4 | C3 | C2 | 0.3° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C1 | H5 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.0° |
| C5 | C6 | C1 | H1 | 180.0° | 179.9° |
| C6 | C5 | C4 | H3 | 179.8° | 179.7° |
| C4 | C3 | C7 | C2 | 178.4° | 179.7° |
| C4 | C3 | C7 | O8 | 71.2° | 90.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C3 | C4 | C5 | H4 | 179.8° | 180.0° |
| C4 | C3 | C7 | H6 | 169.9° | 150.0° |
| C4 | C3 | C7 | H7 | 47.8° | 30.1° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 179.8° | 179.9° |
| C1 | C6 | C5 | H4 | 180.0° | 179.9° |
| C3 | C7 | O8 | H6 | 119.0° | 120.0° |
| C3 | C7 | O8 | H7 | 119.0° | 120.0° |
| C7 | C3 | C2 | C1 | 178.7° | 179.8° |
| C3 | C7 | O8 | C9 | 169.1° | 180.0° |
| C7 | C3 | C2 | H2 | 1.3° | 0.3° |
| C7 | C3 | C4 | H3 | 1.4° | 0.1° |
| C3 | C7 | H6 | H7 | 123.0° | 120.0° |
| C2 | C3 | C7 | O8 | 107.2° | 90.3° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.8° | 179.9° |
| C2 | C3 | C4 | H3 | 179.7° | 179.6° |
| C2 | C3 | C7 | H6 | 11.8° | 29.7° |
| C2 | C3 | C7 | H7 | 133.8° | 149.6° |
| C7 | O8 | C9 | O31 | 2.8° | 0.0° |
| C7 | O8 | C9 | N10 | 176.5° | 180.0° |
| O8 | C7 | H6 | H7 | 122.9° | 120.0° |
| C2 | C1 | C6 | H5 | 180.0° | 180.0° |
| O8 | C9 | O31 | N10 | 173.4° | 180.0° |
| O8 | C9 | N10 | C11 | 168.9° | 175.0° |
| C9 | O8 | C7 | H6 | 50.1° | 60.0° |
| C9 | O8 | C7 | H7 | 72.0° | 60.0° |
| O8 | C9 | N10 | H8 | 11.1° | 5.0° |
| O31 | C9 | N10 | C11 | 4.8° | 5.0° |
| O31 | C9 | N10 | H8 | 175.2° | 174.9° |
| C9 | N10 | C11 | H8 | 180.0° | 180.0° |
| C9 | N10 | C11 | C30 | 153.7° | 88.0° |
| C9 | N10 | C11 | C12 | 97.0° | 152.0° |
| C9 | N10 | C11 | H9 | 21.2° | 32.0° |
| N10 | C11 | C30 | C31 | 81.9° | 174.0° |
| N10 | C11 | C30 | C12 | 98.9° | 120.0° |
| N10 | C11 | C30 | H9 | 133.2° | 120.0° |
| N10 | C11 | C12 | H9 | 119.9° | 120.0° |
| N10 | C11 | C12 | O32 | 4.7° | 19.3° |
| N10 | C11 | C12 | N13 | 175.2° | 160.6° |
| N10 | C11 | C30 | H34 | 157.5° | 54.0° |
| N10 | C11 | C30 | H35 | 38.6° | 66.0° |
| C33 | C31 | C30 | C32 | 117.8° | 120.0° |
| C33 | C31 | C30 | H36 | 121.9° | 120.0° |
| C33 | C31 | C32 | H36 | 120.3° | 120.0° |
| C33 | C31 | C30 | C11 | 63.2° | 173.6° |
| C33 | C31 | C30 | H34 | 57.3° | 66.4° |
| C33 | C31 | C30 | H35 | 176.2° | 53.6° |
| C33 | C31 | C32 | H37 | 180.0° | 56.3° |
| C33 | C31 | C32 | H38 | 60.0° | 63.7° |
| C33 | C31 | C32 | H39 | 60.0° | 176.4° |
| C31 | C33 | H40 | H41 | 120.0° | 120.1° |
| C31 | C33 | H40 | H42 | 120.0° | 120.0° |
| C31 | C33 | H41 | H42 | 120.0° | 120.0° |
| C30 | C31 | C32 | H36 | 120.3° | 120.0° |
| C31 | C30 | C11 | H34 | 120.6° | 120.0° |
| C31 | C30 | C11 | H35 | 120.5° | 120.0° |
| C31 | C30 | C11 | C12 | 179.2° | 66.0° |
| C31 | C30 | C11 | H9 | 51.3° | 54.1° |
| C31 | C30 | H34 | H35 | 118.3° | 120.1° |
| C30 | C31 | C32 | H37 | 60.7° | 63.6° |
| C30 | C31 | C32 | H38 | 59.3° | 176.3° |
| C30 | C31 | C32 | H39 | 179.4° | 56.4° |
| C30 | C31 | C33 | H40 | 180.0° | 60.0° |
| C30 | C31 | C33 | H41 | 60.0° | 180.0° |
| C30 | C31 | C33 | H42 | 60.0° | 60.0° |
| C32 | C31 | C30 | C11 | 179.0° | 66.4° |
| C32 | C31 | C30 | H34 | 60.5° | 53.6° |
| C32 | C31 | C30 | H35 | 58.4° | 173.6° |
| C31 | C32 | H37 | H38 | 120.0° | 120.0° |
| C31 | C32 | H37 | H39 | 120.0° | 120.0° |
| C31 | C32 | H38 | H39 | 120.0° | 120.0° |
| C32 | C31 | C33 | H40 | 62.3° | 180.0° |
| C32 | C31 | C33 | H41 | 57.7° | 60.0° |
| C32 | C31 | C33 | H42 | 177.7° | 60.0° |
| C30 | C11 | C12 | H9 | 128.1° | 120.0° |
| C30 | C11 | C12 | O32 | 107.3° | 100.7° |
| C30 | C11 | C12 | N13 | 72.8° | 79.4° |
| C30 | C11 | N10 | H8 | 26.3° | 92.0° |
| C11 | C30 | H34 | H35 | 118.3° | 119.9° |
| C11 | C30 | C31 | H36 | 58.7° | 53.6° |
| C11 | C12 | O32 | N13 | 180.0° | 180.0° |
| C11 | C12 | N13 | C14 | 179.4° | 174.9° |
| C12 | C11 | N10 | H8 | 83.0° | 28.0° |
| C11 | C12 | N13 | H10 | 0.6° | 5.1° |
| C12 | C11 | C30 | H34 | 58.6° | 174.0° |
| C12 | C11 | C30 | H35 | 60.3° | 54.0° |
| C27 | C25 | C26 | C24 | 120.4° | 120.0° |
| C27 | C25 | C26 | H27 | 119.4° | 120.0° |
| C27 | C25 | C24 | H27 | 121.5° | 120.0° |
| C27 | C25 | C24 | C14 | 63.0° | 65.0° |
| C27 | C25 | C24 | H25 | 57.8° | 175.1° |
| C27 | C25 | C24 | H26 | 176.1° | 55.0° |
| C27 | C25 | C26 | H28 | 180.0° | 59.9° |
| C27 | C25 | C26 | H29 | 60.0° | 60.0° |
| C27 | C25 | C26 | H30 | 60.0° | 180.0° |
| C25 | C27 | H31 | H32 | 120.0° | 120.0° |
| C25 | C27 | H31 | H33 | 120.0° | 120.0° |
| C25 | C27 | H32 | H33 | 120.0° | 120.1° |
| C26 | C25 | C24 | H27 | 120.4° | 120.0° |
| C26 | C25 | C24 | C14 | 178.9° | 175.0° |
| C26 | C25 | C24 | H25 | 60.2° | 55.0° |
| C26 | C25 | C24 | H26 | 58.1° | 65.0° |
| C25 | C26 | H28 | H29 | 120.0° | 119.9° |
| C25 | C26 | H28 | H30 | 120.0° | 120.1° |
| C25 | C26 | H29 | H30 | 120.0° | 120.0° |
| C26 | C25 | C27 | H31 | 180.0° | 60.0° |
| C26 | C25 | C27 | H32 | 60.0° | 180.0° |
| C26 | C25 | C27 | H33 | 60.0° | 60.0° |
| O32 | C12 | N13 | C14 | 0.7° | 5.1° |
| O32 | C12 | C11 | H9 | 124.6° | 139.3° |
| O32 | C12 | N13 | H10 | 179.3° | 174.9° |
| C25 | C24 | C14 | N13 | 63.8° | 65.0° |
| C25 | C24 | C14 | H25 | 120.9° | 120.0° |
| C25 | C24 | C14 | H26 | 120.9° | 119.9° |
| C25 | C24 | C14 | C15 | 177.4° | 175.0° |
| C25 | C24 | C14 | H11 | 58.0° | 55.0° |
| C25 | C24 | H25 | H26 | 117.3° | 120.0° |
| C24 | C25 | C26 | H28 | 59.7° | 60.1° |
| C24 | C25 | C26 | H29 | 60.4° | 180.0° |
| C24 | C25 | C26 | H30 | 179.7° | 60.0° |
| C24 | C25 | C27 | H31 | 60.8° | 60.0° |
| C24 | C25 | C27 | H32 | 179.2° | 60.0° |
| C24 | C25 | C27 | H33 | 59.2° | 180.0° |
| C12 | N13 | C14 | H10 | 180.0° | 180.0° |
| C12 | N13 | C14 | C24 | 104.3° | 85.0° |
| C12 | N13 | C14 | C15 | 136.1° | 155.0° |
| N13 | C12 | C11 | H9 | 55.3° | 40.7° |
| C12 | N13 | C14 | H11 | 16.8° | 35.0° |
| N13 | C14 | C24 | C15 | 118.8° | 120.0° |
| N13 | C14 | C24 | H11 | 121.8° | 120.1° |
| N13 | C14 | C15 | H11 | 119.1° | 120.0° |
| N13 | C14 | C15 | O34 | 2.3° | 0.0° |
| N13 | C14 | C15 | N16 | 176.4° | 180.0° |
| N13 | C14 | C24 | H25 | 175.3° | 54.9° |
| N13 | C14 | C24 | H26 | 57.1° | 175.0° |
| C24 | C14 | C15 | H11 | 118.5° | 120.0° |
| C24 | C14 | C15 | O34 | 120.1° | 120.0° |
| C24 | C14 | C15 | N16 | 61.2° | 60.0° |
| C24 | C14 | N13 | H10 | 75.7° | 94.9° |
| C14 | C24 | H25 | H26 | 117.3° | 120.1° |
| C14 | C24 | C25 | H27 | 58.5° | 55.0° |
| C14 | C15 | O34 | N16 | 178.6° | 180.0° |
| C14 | C15 | N16 | C17 | 178.5° | 180.0° |
| C15 | C14 | N13 | H10 | 43.9° | 25.0° |
| C14 | C15 | N16 | H12 | 1.5° | 0.0° |
| C15 | C14 | C24 | H25 | 56.5° | 65.1° |
| C15 | C14 | C24 | H26 | 61.7° | 55.0° |
| O34 | C15 | N16 | C17 | 0.1° | 0.0° |
| O34 | C15 | C14 | H11 | 121.4° | 120.0° |
| O34 | C15 | N16 | H12 | 179.8° | 180.0° |
| C15 | N16 | C17 | H12 | 180.0° | 180.0° |
| C15 | N16 | C17 | C22 | 112.0° | 85.0° |
| C15 | N16 | C17 | C18 | 125.4° | 155.0° |
| N16 | C15 | C14 | H11 | 57.3° | 60.0° |
| C15 | N16 | C17 | H13 | 6.4° | 35.0° |
| N16 | C17 | C22 | C18 | 119.8° | 120.0° |
| N16 | C17 | C22 | H13 | 119.2° | 120.0° |
| N16 | C17 | C18 | H13 | 120.0° | 120.0° |
| N16 | C17 | C22 | O33 | 50.9° | 0.0° |
| N16 | C17 | C18 | C19 | 61.4° | 63.9° |
| N16 | C17 | C18 | H14 | 58.8° | 56.0° |
| N16 | C17 | C18 | H15 | 178.4° | 176.1° |
| N16 | C17 | C22 | H23 | 129.1° | 180.0° |
| C22 | C17 | C18 | H13 | 121.2° | 120.0° |
| C17 | C22 | O33 | H23 | 180.0° | 180.0° |
| C22 | C17 | C18 | C19 | 179.8° | 176.1° |
| C22 | C17 | N16 | H12 | 68.0° | 95.0° |
| C22 | C17 | C18 | H14 | 60.0° | 63.9° |
| C22 | C17 | C18 | H15 | 59.6° | 56.1° |
| C18 | C17 | C22 | O33 | 68.9° | 120.0° |
| C17 | C18 | C19 | C21 | 61.4° | 66.0° |
| C17 | C18 | C19 | H14 | 120.2° | 120.0° |
| C17 | C18 | C19 | H15 | 120.2° | 120.0° |
| C17 | C18 | C19 | C20 | 179.2° | 173.9° |
| C18 | C17 | N16 | H12 | 54.6° | 25.0° |
| C17 | C18 | H14 | H15 | 119.4° | 120.1° |
| C17 | C18 | C19 | H16 | 59.1° | 53.9° |
| C18 | C17 | C22 | H23 | 111.1° | 60.0° |
| O33 | C22 | C17 | H13 | 170.0° | 120.0° |
| C21 | C19 | C18 | C20 | 119.5° | 120.0° |
| C21 | C19 | C18 | H16 | 120.4° | 119.9° |
| C21 | C19 | C20 | H16 | 118.7° | 120.0° |
| C21 | C19 | C18 | H14 | 178.4° | 174.0° |
| C21 | C19 | C18 | H15 | 58.8° | 54.0° |
| C21 | C19 | C20 | H17 | 180.0° | 64.9° |
| C21 | C19 | C20 | H18 | 60.0° | 175.1° |
| C21 | C19 | C20 | H19 | 60.0° | 55.1° |
| C19 | C21 | H20 | H21 | 120.0° | 120.0° |
| C19 | C21 | H20 | H22 | 120.0° | 120.0° |
| C19 | C21 | H21 | H22 | 120.0° | 119.9° |
| C18 | C19 | C20 | H16 | 119.8° | 120.0° |
| C19 | C18 | C17 | H13 | 58.6° | 56.2° |
| C19 | C18 | H14 | H15 | 119.3° | 120.0° |
| C18 | C19 | C20 | H17 | 58.4° | 175.1° |
| C18 | C19 | C20 | H18 | 61.6° | 55.1° |
| C18 | C19 | C20 | H19 | 178.5° | 64.9° |
| C18 | C19 | C21 | H20 | 180.0° | 60.0° |
| C18 | C19 | C21 | H21 | 60.0° | 180.0° |
| C18 | C19 | C21 | H22 | 60.0° | 60.1° |
| C20 | C19 | C18 | H14 | 58.9° | 53.9° |
| C20 | C19 | C18 | H15 | 60.6° | 66.1° |
| C19 | C20 | H17 | H18 | 120.0° | 120.0° |
| C19 | C20 | H17 | H19 | 120.0° | 120.0° |
| C19 | C20 | H18 | H19 | 120.0° | 120.0° |
| C20 | C19 | C21 | H20 | 59.0° | 180.0° |
| C20 | C19 | C21 | H21 | 61.0° | 60.0° |
| C20 | C19 | C21 | H22 | 179.0° | 60.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.0° |
| H1 | C1 | C6 | H5 | 0.0° | 0.1° |
| H3 | C4 | C5 | H4 | 0.2° | 0.2° |
| H4 | C5 | C6 | H5 | 0.0° | 0.1° |
| H8 | N10 | C11 | H9 | 158.8° | 148.0° |
| H9 | C11 | C30 | H34 | 69.2° | 66.0° |
| H9 | C11 | C30 | H35 | 171.8° | 174.1° |
| H10 | N13 | C14 | H11 | 163.1° | 145.0° |
| H11 | C14 | C24 | H25 | 62.9° | 175.0° |
| H11 | C14 | C24 | H26 | 178.9° | 64.9° |
| H12 | N16 | C17 | H13 | 173.6° | 145.0° |
| H13 | C17 | C18 | H14 | 178.8° | 176.1° |
| H13 | C17 | C18 | H15 | 61.6° | 63.8° |
| H13 | C17 | C22 | H23 | 10.0° | 60.0° |
| H14 | C18 | C19 | H16 | 61.2° | 66.1° |
| H15 | C18 | C19 | H16 | 179.3° | 173.9° |
| H16 | C19 | C20 | H17 | 61.4° | 55.1° |
| H16 | C19 | C20 | H18 | 178.7° | 64.9° |
| H16 | C19 | C20 | H19 | 58.7° | 175.1° |
| H16 | C19 | C21 | H20 | 59.8° | 60.0° |
| H16 | C19 | C21 | H21 | 179.7° | 60.1° |
| H16 | C19 | C21 | H22 | 60.2° | NaN° |
| H17 | C20 | H18 | H19 | 120.0° | 120.0° |
| H20 | C21 | H21 | H22 | 120.0° | 120.0° |
| H25 | C24 | C25 | H27 | 179.3° | 65.0° |
| H26 | C24 | C25 | H27 | 62.4° | 175.0° |
| H27 | C25 | C26 | H28 | 60.6° | 179.9° |
| H27 | C25 | C26 | H29 | 179.4° | 60.0° |
| H27 | C25 | C26 | H30 | 59.4° | 60.0° |
| H27 | C25 | C27 | H31 | 60.5° | 180.0° |
| H27 | C25 | C27 | H32 | 59.4° | 60.0° |
| H27 | C25 | C27 | H33 | 179.5° | 60.0° |
| H28 | C26 | H29 | H30 | 120.0° | 120.0° |
| H31 | C27 | H32 | H33 | 120.0° | 119.9° |
| H34 | C30 | C31 | H36 | 179.2° | 173.6° |
| H35 | C30 | C31 | H36 | 61.9° | 66.3° |
| H36 | C31 | C32 | H37 | 59.7° | 176.3° |
| H36 | C31 | C32 | H38 | 179.6° | 56.3° |
| H36 | C31 | C32 | H39 | 60.3° | 63.7° |
| H36 | C31 | C33 | H40 | 58.0° | 60.0° |
| H36 | C31 | C33 | H41 | 178.1° | 60.0° |
| H36 | C31 | C33 | H42 | 62.0° | 180.0° |
| H37 | C32 | H38 | H39 | 120.0° | 120.0° |
| H40 | C33 | H41 | H42 | 120.0° | 120.0° |
