PRD_002452
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C34 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.38Å | Aromatic |
| CL3 | C32 | sing | 1.74Å | 1.78Å | |
| C32 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C36 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | C02 | sing | 1.51Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C29 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | O04 | sing | 1.45Å | 1.41Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| O04 | C05 | sing | 1.35Å | 1.39Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C05 | O28 | doub | 1.21Å | 1.20Å | |
| C05 | N06 | sing | 1.35Å | 1.44Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C09 | C14 | sing | 1.53Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.54Å | |
| N06 | C07 | sing | 1.47Å | 1.44Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C07 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | N16 | sing | 1.35Å | 1.46Å | |
| C15 | O27 | doub | 1.21Å | 1.19Å | |
| O24 | C20 | doub | 1.21Å | 1.18Å | |
| C20 | C19 | sing | 1.51Å | 1.47Å | |
| C20 | N21 | sing | 1.34Å | 1.50Å | |
| N16 | C17 | sing | 1.46Å | 1.45Å | |
| C19 | C23 | sing | 1.54Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| N21 | C22 | sing | 1.47Å | 1.44Å | |
| C22 | C23 | sing | 1.54Å | 1.55Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C25 | sing | 1.53Å | 1.54Å | |
| C25 | O26 | sing | 1.43Å | 1.41Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C01 | H23 | sing | 1.09Å | 1.10Å | |
| C01 | H24 | sing | 1.09Å | 1.10Å | |
| C01 | H25 | sing | 1.09Å | 1.10Å | |
| C03 | H26 | sing | 1.09Å | 1.10Å | |
| C03 | H27 | sing | 1.09Å | 1.10Å | |
| C07 | H28 | sing | 1.09Å | 1.10Å | |
| C08 | H29 | sing | 1.09Å | 1.10Å | |
| C08 | H30 | sing | 1.09Å | 1.10Å | |
| C09 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C31 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| N06 | H37 | sing | 0.97Å | 1.00Å | |
| N16 | H38 | sing | 0.97Å | 1.00Å | |
| N21 | H39 | sing | 0.97Å | 1.00Å | |
| O26 | H40 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C35 | C34 | C32 | 119.6° | 120.0° |
| C34 | C35 | C36 | 120.0° | 120.0° |
| C35 | C34 | H34 | 120.2° | 120.1° |
| C34 | C35 | H35 | 120.0° | 119.9° |
| C34 | C32 | CL3 | 121.5° | 120.0° |
| C34 | C32 | C31 | 120.4° | 120.0° |
| C32 | C34 | H34 | 120.2° | 119.9° |
| C35 | C36 | C30 | 120.3° | 120.0° |
| C36 | C35 | H35 | 120.0° | 120.1° |
| C35 | C36 | H36 | 119.8° | 119.9° |
| CL3 | C32 | C31 | 118.1° | 120.0° |
| C32 | C31 | C30 | 120.3° | 119.9° |
| C32 | C31 | H33 | 119.9° | 120.0° |
| C36 | C30 | C31 | 119.5° | 120.1° |
| C36 | C30 | C02 | 121.5° | 120.0° |
| C30 | C36 | H36 | 119.8° | 120.0° |
| C31 | C30 | C02 | 119.0° | 119.9° |
| C30 | C31 | H33 | 119.9° | 120.0° |
| C30 | C02 | C01 | 107.6° | 109.5° |
| C30 | C02 | C29 | 109.7° | 109.5° |
| C30 | C02 | C03 | 111.9° | 109.4° |
| C01 | C02 | C29 | 109.7° | 109.5° |
| C01 | C02 | C03 | 109.9° | 109.5° |
| C02 | C01 | H23 | 109.5° | 109.5° |
| C02 | C01 | H24 | 109.5° | 109.5° |
| C02 | C01 | H25 | 109.5° | 109.5° |
| C29 | C02 | C03 | 108.0° | 109.5° |
| C02 | C29 | H20 | 109.5° | 109.5° |
| C02 | C29 | H21 | 109.5° | 109.4° |
| C02 | C29 | H22 | 109.5° | 109.4° |
| C02 | C03 | O04 | 105.5° | 109.5° |
| C02 | C03 | H26 | 110.5° | 109.5° |
| C02 | C03 | H27 | 110.5° | 109.4° |
| C03 | O04 | C05 | 117.0° | 117.0° |
| O04 | C03 | H26 | 110.4° | 109.5° |
| O04 | C03 | H27 | 110.5° | 109.5° |
| C12 | C11 | C10 | 110.6° | 109.5° |
| C11 | C12 | C13 | 114.1° | 109.4° |
| C11 | C12 | H3 | 108.3° | 109.5° |
| C11 | C12 | H4 | 108.3° | 109.5° |
| C12 | C11 | H7 | 109.2° | 109.5° |
| C12 | C11 | H8 | 109.2° | 109.4° |
| C11 | C10 | C09 | 111.7° | 109.4° |
| C11 | C10 | H1 | 108.9° | 109.5° |
| C11 | C10 | H2 | 108.9° | 109.4° |
| C10 | C11 | H7 | 109.2° | 109.5° |
| C10 | C11 | H8 | 109.2° | 109.5° |
| O04 | C05 | O28 | 121.1° | 120.0° |
| O04 | C05 | N06 | 116.6° | 120.0° |
| C12 | C13 | C14 | 111.7° | 109.5° |
| C13 | C12 | H3 | 108.3° | 109.5° |
| C13 | C12 | H4 | 108.3° | 109.4° |
| C12 | C13 | H5 | 108.9° | 109.4° |
| C12 | C13 | H6 | 108.9° | 109.5° |
| O28 | C05 | N06 | 122.3° | 120.0° |
| C05 | N06 | C07 | 118.6° | 120.0° |
| C05 | N06 | H37 | 120.7° | 120.1° |
| C10 | C09 | C14 | 112.4° | 109.5° |
| C10 | C09 | C08 | 108.8° | 109.4° |
| C09 | C10 | H1 | 108.9° | 109.5° |
| C09 | C10 | H2 | 108.9° | 109.5° |
| C10 | C09 | H31 | 109.5° | 109.5° |
| C13 | C14 | C09 | 112.9° | 109.5° |
| C14 | C13 | H5 | 108.9° | 109.5° |
| C14 | C13 | H6 | 108.9° | 109.5° |
| C13 | C14 | H9 | 108.6° | 109.4° |
| C13 | C14 | H10 | 108.6° | 109.5° |
| C14 | C09 | C08 | 107.3° | 109.5° |
| C09 | C14 | H9 | 108.6° | 109.5° |
| C09 | C14 | H10 | 108.6° | 109.5° |
| C14 | C09 | H31 | 109.4° | 109.5° |
| C09 | C08 | C07 | 114.5° | 109.5° |
| C09 | C08 | H29 | 108.2° | 109.5° |
| C09 | C08 | H30 | 108.2° | 109.5° |
| C08 | C09 | H31 | 109.3° | 109.5° |
| N06 | C07 | C08 | 109.1° | 109.5° |
| N06 | C07 | C15 | 111.0° | 109.5° |
| N06 | C07 | H28 | 110.8° | 109.5° |
| C07 | N06 | H37 | 120.7° | 119.9° |
| C08 | C07 | C15 | 106.6° | 109.5° |
| C08 | C07 | H28 | 109.6° | 109.5° |
| C07 | C08 | H29 | 108.2° | 109.4° |
| C07 | C08 | H30 | 108.2° | 109.5° |
| C07 | C15 | N16 | 118.4° | 120.0° |
| C07 | C15 | O27 | 119.0° | 120.0° |
| C15 | C07 | H28 | 109.6° | 109.5° |
| N16 | C15 | O27 | 122.6° | 120.0° |
| C15 | N16 | C17 | 121.8° | 120.0° |
| C15 | N16 | H38 | 119.1° | 119.9° |
| O24 | C20 | C19 | 126.8° | 124.9° |
| O24 | C20 | N21 | 124.5° | 124.9° |
| C19 | C20 | N21 | 108.7° | 110.1° |
| C20 | C19 | C23 | 106.1° | 104.3° |
| C20 | C19 | C18 | 108.9° | 110.5° |
| C20 | C19 | H32 | 111.1° | 110.4° |
| C20 | N21 | C22 | 108.3° | 111.3° |
| C20 | N21 | H39 | 125.8° | 124.4° |
| N16 | C17 | C18 | 110.3° | 109.5° |
| N16 | C17 | C25 | 108.2° | 109.5° |
| N16 | C17 | H11 | 110.5° | 109.5° |
| C17 | N16 | H38 | 119.1° | 120.1° |
| C23 | C19 | C18 | 110.1° | 110.6° |
| C19 | C23 | C22 | 104.7° | 101.8° |
| C19 | C23 | H16 | 110.6° | 111.1° |
| C19 | C23 | H17 | 110.6° | 110.8° |
| C23 | C19 | H32 | 110.4° | 110.3° |
| C19 | C18 | C17 | 113.7° | 109.4° |
| C19 | C18 | H12 | 108.4° | 109.5° |
| C19 | C18 | H13 | 108.4° | 109.5° |
| C18 | C19 | H32 | 110.1° | 110.5° |
| N21 | C22 | C23 | 106.2° | 105.5° |
| N21 | C22 | H14 | 110.3° | 110.2° |
| N21 | C22 | H15 | 110.3° | 110.2° |
| C22 | N21 | H39 | 125.8° | 124.3° |
| C23 | C22 | H14 | 110.2° | 110.2° |
| C23 | C22 | H15 | 110.3° | 110.3° |
| C22 | C23 | H16 | 110.7° | 110.9° |
| C22 | C23 | H17 | 110.6° | 110.9° |
| C18 | C17 | C25 | 109.3° | 109.4° |
| C18 | C17 | H11 | 109.3° | 109.5° |
| C17 | C18 | H12 | 108.4° | 109.5° |
| C17 | C18 | H13 | 108.4° | 109.5° |
| C17 | C25 | O26 | 109.7° | 109.5° |
| C25 | C17 | H11 | 109.2° | 109.5° |
| C17 | C25 | H18 | 109.4° | 109.4° |
| C17 | C25 | H19 | 109.4° | 109.5° |
| O26 | C25 | H18 | 109.4° | 109.4° |
| O26 | C25 | H19 | 109.4° | 109.5° |
| C25 | O26 | H40 | 109.5° | 114.0° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.4° |
| H9 | C14 | H10 | 109.4° | 109.5° |
| H12 | C18 | H13 | 109.4° | 109.5° |
| H14 | C22 | H15 | 109.5° | 110.3° |
| H16 | C23 | H17 | 109.5° | 110.9° |
| H18 | C25 | H19 | 109.5° | 109.5° |
| H20 | C29 | H21 | 109.4° | 109.5° |
| H20 | C29 | H22 | 109.5° | 109.5° |
| H21 | C29 | H22 | 109.5° | 109.5° |
| H23 | C01 | H24 | 109.5° | 109.5° |
| H23 | C01 | H25 | 109.4° | 109.4° |
| H24 | C01 | H25 | 109.5° | 109.4° |
| H26 | C03 | H27 | 109.4° | 109.5° |
| H29 | C08 | H30 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C35 | C34 | C32 | H34 | 180.0° | 179.7° |
| C34 | C35 | C36 | H35 | 180.0° | 179.6° |
| C35 | C34 | C32 | CL3 | 179.7° | 180.0° |
| C35 | C34 | C32 | C31 | 0.6° | 0.0° |
| C34 | C35 | C36 | C30 | 0.1° | 0.6° |
| C34 | C35 | C36 | H36 | 179.9° | 179.9° |
| C32 | C34 | C35 | C36 | 0.3° | 0.3° |
| C34 | C32 | CL3 | C31 | 179.7° | 180.0° |
| C34 | C32 | C31 | C30 | 0.6° | 0.0° |
| C34 | C32 | C31 | H33 | 179.4° | 180.0° |
| C32 | C34 | C35 | H35 | 179.7° | 180.0° |
| C35 | C36 | C30 | H36 | 180.0° | 179.5° |
| C35 | C36 | C30 | C31 | 0.1° | 0.5° |
| C35 | C36 | C30 | C02 | 179.5° | 179.7° |
| C36 | C35 | C34 | H34 | 179.8° | 180.0° |
| CL3 | C32 | C31 | C30 | 179.7° | 180.0° |
| CL3 | C32 | C31 | H33 | 0.3° | 0.0° |
| CL3 | C32 | C34 | H34 | 0.3° | 0.3° |
| C32 | C31 | C30 | C36 | 0.3° | 0.2° |
| C32 | C31 | C30 | H33 | 180.0° | 180.0° |
| C32 | C31 | C30 | C02 | 179.9° | 180.0° |
| C31 | C32 | C34 | H34 | 179.4° | 179.7° |
| C36 | C30 | C31 | C02 | 179.6° | 179.8° |
| C36 | C30 | C02 | C01 | 106.9° | 119.7° |
| C36 | C30 | C02 | C29 | 12.4° | 120.2° |
| C36 | C30 | C02 | C03 | 132.2° | 0.3° |
| C36 | C30 | C31 | H33 | 179.7° | 179.8° |
| C30 | C36 | C35 | H35 | 179.9° | 179.8° |
| C31 | C30 | C02 | C01 | 72.6° | 60.0° |
| C31 | C30 | C02 | C29 | 168.1° | 60.0° |
| C31 | C30 | C02 | C03 | 48.3° | 180.0° |
| C31 | C30 | C36 | H36 | 180.0° | 180.0° |
| C30 | C02 | C01 | C29 | 119.3° | 120.0° |
| C30 | C02 | C01 | C03 | 122.1° | 120.0° |
| C30 | C02 | C29 | C03 | 122.2° | 120.0° |
| C30 | C02 | C03 | O04 | 74.7° | 180.0° |
| C30 | C02 | C29 | H20 | 180.0° | 60.0° |
| C30 | C02 | C29 | H21 | 60.0° | 60.0° |
| C30 | C02 | C29 | H22 | 60.0° | 180.0° |
| C30 | C02 | C01 | H23 | 180.0° | 180.0° |
| C30 | C02 | C01 | H24 | 60.0° | 59.9° |
| C30 | C02 | C01 | H25 | 60.0° | 60.0° |
| C30 | C02 | C03 | H26 | 166.0° | 60.0° |
| C30 | C02 | C03 | H27 | 44.7° | 60.0° |
| C02 | C30 | C31 | H33 | 0.1° | 0.0° |
| C02 | C30 | C36 | H36 | 0.5° | 0.2° |
| C01 | C02 | C29 | C03 | 119.8° | 120.0° |
| C01 | C02 | C03 | O04 | 165.8° | 60.0° |
| C01 | C02 | C29 | H20 | 62.0° | 60.0° |
| C01 | C02 | C29 | H21 | 178.0° | 180.0° |
| C01 | C02 | C29 | H22 | 58.0° | 60.0° |
| C02 | C01 | H23 | H24 | 120.0° | 120.0° |
| C02 | C01 | H23 | H25 | 120.0° | 120.0° |
| C02 | C01 | H24 | H25 | 120.0° | 120.0° |
| C01 | C02 | C03 | H26 | 46.4° | 180.0° |
| C01 | C02 | C03 | H27 | 74.8° | 60.0° |
| C29 | C02 | C03 | O04 | 46.2° | 60.0° |
| C02 | C29 | H20 | H21 | 120.0° | 120.0° |
| C02 | C29 | H20 | H22 | 120.0° | 120.0° |
| C02 | C29 | H21 | H22 | 120.0° | 119.9° |
| C29 | C02 | C01 | H23 | 60.7° | 60.0° |
| C29 | C02 | C01 | H24 | 59.3° | 180.0° |
| C29 | C02 | C01 | H25 | 179.3° | 60.0° |
| C29 | C02 | C03 | H26 | 73.2° | 60.0° |
| C29 | C02 | C03 | H27 | 165.5° | 180.0° |
| C02 | C03 | O04 | H26 | 119.4° | 120.0° |
| C02 | C03 | O04 | H27 | 119.4° | 120.0° |
| C02 | C03 | O04 | C05 | 153.5° | 180.0° |
| C03 | C02 | C29 | H20 | 57.8° | 180.0° |
| C03 | C02 | C29 | H21 | 62.2° | 60.0° |
| C03 | C02 | C29 | H22 | 177.8° | 60.0° |
| C03 | C02 | C01 | H23 | 57.9° | 60.0° |
| C03 | C02 | C01 | H24 | 177.9° | 60.0° |
| C03 | C02 | C01 | H25 | 62.1° | 180.0° |
| C02 | C03 | H26 | H27 | 121.9° | 120.0° |
| C03 | O04 | C05 | O28 | 15.6° | 0.0° |
| C03 | O04 | C05 | N06 | 165.0° | 180.0° |
| O04 | C03 | H26 | H27 | 121.8° | 120.1° |
| C12 | C11 | C10 | H7 | 120.2° | 120.0° |
| C12 | C11 | C10 | H8 | 120.2° | 120.0° |
| C11 | C12 | C13 | H3 | 120.7° | 120.1° |
| C11 | C12 | C13 | H4 | 120.7° | 120.0° |
| C12 | C11 | C10 | C09 | 55.1° | 60.0° |
| C11 | C12 | C13 | C14 | 50.8° | 60.0° |
| C12 | C11 | C10 | H1 | 175.5° | 180.0° |
| C12 | C11 | C10 | H2 | 65.2° | 59.9° |
| C11 | C12 | H3 | H4 | 117.9° | 120.0° |
| C11 | C12 | C13 | H5 | 171.2° | 60.0° |
| C11 | C12 | C13 | H6 | 69.5° | 180.0° |
| C12 | C11 | H7 | H8 | 119.5° | 119.9° |
| C10 | C11 | C12 | C13 | 54.1° | 60.0° |
| C11 | C10 | C09 | H1 | 120.3° | 120.0° |
| C11 | C10 | C09 | H2 | 120.3° | 119.9° |
| C11 | C10 | C09 | C14 | 54.5° | 60.0° |
| C11 | C10 | C09 | C08 | 173.2° | 180.0° |
| C11 | C10 | H1 | H2 | 119.0° | 120.0° |
| C10 | C11 | C12 | H3 | 66.6° | 180.0° |
| C10 | C11 | C12 | H4 | 174.8° | 60.0° |
| C10 | C11 | H7 | H8 | 119.4° | 120.0° |
| C11 | C10 | C09 | H31 | 67.3° | 60.0° |
| O04 | C05 | O28 | N06 | 179.4° | 180.0° |
| O04 | C05 | N06 | C07 | 172.7° | 180.0° |
| C05 | O04 | C03 | H26 | 87.1° | 60.0° |
| C05 | O04 | C03 | H27 | 34.1° | 60.0° |
| O04 | C05 | N06 | H37 | 7.3° | 0.0° |
| C12 | C13 | C14 | H5 | 120.4° | 120.0° |
| C12 | C13 | C14 | H6 | 120.3° | 120.0° |
| C12 | C13 | C14 | C09 | 48.6° | 60.0° |
| C13 | C12 | H3 | H4 | 117.9° | 120.0° |
| C12 | C13 | H5 | H6 | 119.0° | 120.0° |
| C13 | C12 | C11 | H7 | 66.0° | 60.1° |
| C13 | C12 | C11 | H8 | 174.3° | 180.0° |
| C12 | C13 | C14 | H9 | 71.9° | 180.0° |
| C12 | C13 | C14 | H10 | 169.2° | 60.0° |
| O28 | C05 | N06 | C07 | 6.7° | 0.1° |
| O28 | C05 | N06 | H37 | 173.3° | 180.0° |
| C05 | N06 | C07 | H37 | 180.0° | 180.0° |
| C05 | N06 | C07 | C08 | 170.1° | 85.0° |
| C05 | N06 | C07 | C15 | 72.7° | 155.0° |
| C05 | N06 | C07 | H28 | 49.3° | 35.0° |
| C10 | C09 | C14 | C13 | 51.3° | 60.0° |
| C10 | C09 | C14 | C08 | 119.6° | 120.0° |
| C10 | C09 | C14 | H31 | 121.9° | 120.0° |
| C10 | C09 | C08 | H31 | 119.6° | 120.0° |
| C10 | C09 | C08 | C07 | 70.0° | 65.0° |
| C09 | C10 | H1 | H2 | 119.0° | 120.0° |
| C09 | C10 | C11 | H7 | 65.0° | 60.0° |
| C09 | C10 | C11 | H8 | 175.3° | 180.0° |
| C10 | C09 | C14 | H9 | 69.2° | 180.0° |
| C10 | C09 | C14 | H10 | 171.8° | 60.0° |
| C10 | C09 | C08 | H29 | 50.8° | 175.0° |
| C10 | C09 | C08 | H30 | 169.3° | 55.0° |
| C13 | C14 | C09 | H9 | 120.5° | 120.0° |
| C13 | C14 | C09 | H10 | 120.5° | 120.0° |
| C13 | C14 | C09 | C08 | 170.9° | NaN° |
| C14 | C13 | C12 | H3 | 69.9° | 180.0° |
| C14 | C13 | C12 | H4 | 171.5° | 60.0° |
| C14 | C13 | H5 | H6 | 119.0° | 120.0° |
| C13 | C14 | H9 | H10 | 118.4° | 120.0° |
| C13 | C14 | C09 | H31 | 70.6° | 60.0° |
| C14 | C09 | C08 | H31 | 118.5° | 120.0° |
| C14 | C09 | C08 | C07 | 168.2° | 175.0° |
| C14 | C09 | C10 | H1 | 174.8° | 180.0° |
| C14 | C09 | C10 | H2 | 65.8° | 59.9° |
| C09 | C14 | C13 | H5 | 169.0° | 60.0° |
| C09 | C14 | C13 | H6 | 71.7° | 179.9° |
| C09 | C14 | H9 | H10 | 118.4° | 120.0° |
| C14 | C09 | C08 | H29 | 71.1° | 55.0° |
| C14 | C09 | C08 | H30 | 47.4° | 65.0° |
| C09 | C08 | C07 | N06 | 70.8° | 65.0° |
| C09 | C08 | C07 | H29 | 120.8° | 120.1° |
| C09 | C08 | C07 | H30 | 120.8° | 120.0° |
| C09 | C08 | C07 | C15 | 169.3° | 175.0° |
| C08 | C09 | C10 | H1 | 66.5° | 60.0° |
| C08 | C09 | C10 | H2 | 52.9° | 60.1° |
| C08 | C09 | C14 | H9 | 50.4° | 60.0° |
| C08 | C09 | C14 | H10 | 68.6° | 60.0° |
| C09 | C08 | C07 | H28 | 50.7° | 55.0° |
| C09 | C08 | H29 | H30 | 117.7° | 120.0° |
| N06 | C07 | C08 | C15 | 119.9° | 120.0° |
| N06 | C07 | C08 | H28 | 121.5° | 120.0° |
| N06 | C07 | C15 | H28 | 122.7° | 120.0° |
| N06 | C07 | C15 | N16 | 147.3° | 180.0° |
| N06 | C07 | C15 | O27 | 34.1° | 0.0° |
| N06 | C07 | C08 | H29 | 168.4° | 55.1° |
| N06 | C07 | C08 | H30 | 50.0° | 175.0° |
| C08 | C07 | C15 | H28 | 118.6° | 120.0° |
| C08 | C07 | C15 | N16 | 94.0° | 60.0° |
| C08 | C07 | C15 | O27 | 84.6° | 120.0° |
| C07 | C08 | H29 | H30 | 117.7° | 119.9° |
| C07 | C08 | C09 | H31 | 49.6° | 55.0° |
| C08 | C07 | N06 | H37 | 9.9° | 95.1° |
| C07 | C15 | N16 | O27 | 178.5° | 180.0° |
| C07 | C15 | N16 | C17 | 178.5° | 180.0° |
| C15 | C07 | C08 | H29 | 48.6° | 65.0° |
| C15 | C07 | C08 | H30 | 69.9° | 55.0° |
| C15 | C07 | N06 | H37 | 107.3° | 25.0° |
| C07 | C15 | N16 | H38 | 1.5° | 0.0° |
| C15 | N16 | C17 | H38 | 180.0° | 179.9° |
| C15 | N16 | C17 | C18 | 111.1° | 153.9° |
| C15 | N16 | C17 | C25 | 129.4° | 86.2° |
| C15 | N16 | C17 | H11 | 9.9° | 33.9° |
| N16 | C15 | C07 | H28 | 24.6° | 60.0° |
| O27 | C15 | N16 | C17 | 0.0° | 0.0° |
| O27 | C15 | C07 | H28 | 156.9° | 120.0° |
| O27 | C15 | N16 | H38 | 180.0° | 180.0° |
| O24 | C20 | C19 | N21 | 179.8° | 179.6° |
| O24 | C20 | C19 | C23 | 165.9° | 163.8° |
| O24 | C20 | C19 | C18 | 47.4° | 45.0° |
| O24 | C20 | N21 | C22 | 178.8° | 179.7° |
| O24 | C20 | C19 | H32 | 74.1° | 77.7° |
| O24 | C20 | N21 | H39 | 1.1° | 0.2° |
| C20 | C19 | C23 | C18 | 117.6° | 118.8° |
| C20 | C19 | C23 | H32 | 120.5° | 118.6° |
| C20 | C19 | C18 | H32 | 122.1° | 122.6° |
| C19 | C20 | N21 | C22 | 1.3° | 0.7° |
| C20 | C19 | C23 | C22 | 22.9° | 24.4° |
| C20 | C19 | C18 | C17 | 175.5° | 175.1° |
| C20 | C19 | C18 | H12 | 54.8° | 64.9° |
| C20 | C19 | C18 | H13 | 63.9° | 55.1° |
| C20 | C19 | C23 | H16 | 96.3° | 142.6° |
| C20 | C19 | C23 | H17 | 142.2° | 93.6° |
| C19 | C20 | N21 | H39 | 178.7° | 179.4° |
| N21 | C20 | C19 | C23 | 14.0° | 15.8° |
| N21 | C20 | C19 | C18 | 132.4° | 134.7° |
| C20 | N21 | C22 | H39 | 180.0° | 179.9° |
| C20 | N21 | C22 | C23 | 15.7° | 17.0° |
| C20 | N21 | C22 | H14 | 103.8° | 101.9° |
| C20 | N21 | C22 | H15 | 135.2° | 136.1° |
| N21 | C20 | C19 | H32 | 106.1° | 102.7° |
| N16 | C17 | C18 | C19 | 63.0° | 64.9° |
| N16 | C17 | C18 | C25 | 118.9° | 120.0° |
| N16 | C17 | C18 | H11 | 121.7° | 120.0° |
| N16 | C17 | C25 | H11 | 120.3° | 120.1° |
| N16 | C17 | C25 | O26 | 67.4° | 65.0° |
| N16 | C17 | C18 | H12 | 176.4° | 175.1° |
| N16 | C17 | C18 | H13 | 57.7° | 55.1° |
| N16 | C17 | C25 | H18 | 172.6° | 55.0° |
| N16 | C17 | C25 | H19 | 52.7° | 175.0° |
| C23 | C19 | C18 | H32 | 122.0° | 122.5° |
| C19 | C23 | C22 | N21 | 24.0° | 25.2° |
| C19 | C23 | C22 | H16 | 119.3° | 118.3° |
| C19 | C23 | C22 | H17 | 119.2° | 118.0° |
| C23 | C19 | C18 | C17 | 59.6° | 69.9° |
| C23 | C19 | C18 | H12 | 61.0° | 50.1° |
| C23 | C19 | C18 | H13 | 179.7° | 170.1° |
| C19 | C23 | C22 | H14 | 95.5° | 93.8° |
| C19 | C23 | C22 | H15 | 143.5° | 144.2° |
| C19 | C23 | H16 | H17 | 122.2° | 123.7° |
| C18 | C19 | C23 | C22 | 140.6° | 143.2° |
| C19 | C18 | C17 | H12 | 120.6° | 120.0° |
| C19 | C18 | C17 | H13 | 120.6° | 120.0° |
| C19 | C18 | C17 | C25 | 178.1° | 175.1° |
| C19 | C18 | C17 | H11 | 58.7° | 55.1° |
| C19 | C18 | H12 | H13 | 118.1° | 120.0° |
| C18 | C19 | C23 | H16 | 21.3° | 98.6° |
| C18 | C19 | C23 | H17 | 100.2° | 25.2° |
| N21 | C22 | C23 | H14 | 119.5° | 119.0° |
| N21 | C22 | C23 | H15 | 119.5° | 119.0° |
| N21 | C22 | H14 | H15 | 121.5° | 122.0° |
| N21 | C22 | C23 | H16 | 95.3° | 143.5° |
| N21 | C22 | C23 | H17 | 143.2° | 92.8° |
| C23 | C22 | H14 | H15 | 121.5° | 122.0° |
| C22 | C23 | H16 | H17 | 122.2° | 123.7° |
| C22 | C23 | C19 | H32 | 97.6° | 94.2° |
| C23 | C22 | N21 | H39 | 164.3° | 163.1° |
| C18 | C17 | C25 | H11 | 119.5° | 120.0° |
| C18 | C17 | C25 | O26 | 172.5° | 55.0° |
| C17 | C18 | H12 | H13 | 118.1° | 120.0° |
| C18 | C17 | C25 | H18 | 52.4° | 175.0° |
| C18 | C17 | C25 | H19 | 67.5° | 65.0° |
| C17 | C18 | C19 | H32 | 62.4° | 52.6° |
| C18 | C17 | N16 | H38 | 68.9° | 26.2° |
| C17 | C25 | O26 | H18 | 120.0° | 120.0° |
| C17 | C25 | O26 | H19 | 120.0° | 120.0° |
| C25 | C17 | C18 | H12 | 57.5° | 55.1° |
| C25 | C17 | C18 | H13 | 61.2° | 64.9° |
| C17 | C25 | H18 | H19 | 119.9° | 120.0° |
| C25 | C17 | N16 | H38 | 50.6° | 93.8° |
| C17 | C25 | O26 | H40 | 180.0° | 179.9° |
| O26 | C25 | C17 | H11 | 52.9° | 175.0° |
| O26 | C25 | H18 | H19 | 119.9° | 120.0° |
| H1 | C10 | C11 | H7 | 55.3° | 60.0° |
| H1 | C10 | C11 | H8 | 64.3° | 60.0° |
| H1 | C10 | C09 | H31 | 53.0° | 59.9° |
| H2 | C10 | C11 | H7 | 174.6° | 180.0° |
| H2 | C10 | C11 | H8 | 55.0° | 60.1° |
| H2 | C10 | C09 | H31 | 172.3° | 180.0° |
| H3 | C12 | C13 | H5 | 50.5° | 60.0° |
| H3 | C12 | C13 | H6 | 169.8° | 60.0° |
| H3 | C12 | C11 | H7 | 173.3° | 60.0° |
| H3 | C12 | C11 | H8 | 53.6° | 60.0° |
| H4 | C12 | C13 | H5 | 68.1° | 180.0° |
| H4 | C12 | C13 | H6 | 51.2° | 60.0° |
| H4 | C12 | C11 | H7 | 54.6° | 180.0° |
| H4 | C12 | C11 | H8 | 65.0° | 60.1° |
| H5 | C13 | C14 | H9 | 48.5° | 60.0° |
| H5 | C13 | C14 | H10 | 70.5° | NaN° |
| H6 | C13 | C14 | H9 | 167.8° | 59.9° |
| H6 | C13 | C14 | H10 | 48.9° | 60.0° |
| H9 | C14 | C09 | H31 | 168.9° | 60.0° |
| H10 | C14 | C09 | H31 | 49.9° | 180.0° |
| H11 | C17 | C18 | H12 | 62.0° | 64.9° |
| H11 | C17 | C18 | H13 | 179.3° | 175.1° |
| H11 | C17 | C25 | H18 | 67.1° | 65.1° |
| H11 | C17 | C25 | H19 | 172.9° | 55.0° |
| H11 | C17 | N16 | H38 | 170.1° | 146.2° |
| H12 | C18 | C19 | H32 | 177.0° | 172.5° |
| H13 | C18 | C19 | H32 | 58.2° | 67.4° |
| H14 | C22 | C23 | H16 | 145.2° | 24.5° |
| H14 | C22 | C23 | H17 | 23.7° | 148.2° |
| H14 | C22 | N21 | H39 | 76.2° | 77.9° |
| H15 | C22 | C23 | H16 | 24.2° | 97.5° |
| H15 | C22 | C23 | H17 | 97.3° | 26.2° |
| H15 | C22 | N21 | H39 | 44.8° | 44.0° |
| H16 | C23 | C19 | H32 | 143.1° | 24.0° |
| H17 | C23 | C19 | H32 | 21.6° | 147.8° |
| H18 | C25 | O26 | H40 | 60.0° | 60.0° |
| H19 | C25 | O26 | H40 | 60.0° | 60.0° |
| H20 | C29 | H21 | H22 | 120.0° | 120.1° |
| H23 | C01 | H24 | H25 | 120.0° | 120.0° |
| H28 | C07 | C08 | H29 | 70.0° | 175.1° |
| H28 | C07 | C08 | H30 | 171.5° | 65.0° |
| H28 | C07 | N06 | H37 | 130.6° | 145.0° |
| H29 | C08 | C09 | H31 | 170.4° | 65.0° |
| H30 | C08 | C09 | H31 | 71.1° | 175.0° |
| H34 | C34 | C35 | H35 | 0.2° | 0.4° |
| H35 | C35 | C36 | H36 | 0.0° | 0.3° |
