PRD_002335
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C7 | sing | 1.51Å | 1.52Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C6 | sing | 1.53Å | 1.54Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | O1 | doub | 1.21Å | 1.25Å | |
| N2 | C8 | sing | 1.46Å | 1.46Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | O2 | doub | 1.21Å | 1.24Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C13 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| N3 | C17 | sing | 1.46Å | 1.48Å | |
| N3 | C18 | sing | 1.46Å | 1.49Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C23 | sing | 1.51Å | 1.53Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | C22 | sing | 1.53Å | 1.52Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | O3 | doub | 1.21Å | 1.24Å | |
| N4 | C24 | sing | 1.47Å | 1.46Å | |
| N4 | H37 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C24 | C26 | sing | 1.53Å | 1.54Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | O4 | doub | 1.21Å | 1.21Å | |
| C25 | O5 | sing | 1.34Å | 1.33Å | |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | H41 | sing | 1.08Å | 1.08Å | |
| C29 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | H42 | sing | 1.08Å | 1.08Å | |
| C30 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | H43 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | H44 | sing | 1.08Å | 1.08Å | |
| C32 | H45 | sing | 1.08Å | 1.08Å | |
| O5 | H46 | sing | 0.97Å | 0.95Å | |
| C7 | N2 | sing | 1.35Å | 1.33Å | |
| C9 | N3 | sing | 1.35Å | 1.34Å | |
| C23 | N4 | sing | 1.35Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 114.2° | 111.0° |
| C1 | N1 | H1 | 108.3° | 111.0° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| N1 | C1 | H4 | 109.4° | 109.4° |
| C2 | N1 | H1 | 108.3° | 111.0° |
| N1 | C2 | C3 | 108.2° | 109.5° |
| N1 | C2 | C7 | 108.6° | 109.5° |
| N1 | C2 | H5 | 110.2° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| C3 | C2 | C7 | 110.5° | 109.5° |
| C3 | C2 | H5 | 109.5° | 109.5° |
| C2 | C3 | C4 | 115.0° | 109.4° |
| C2 | C3 | H6 | 108.1° | 109.5° |
| C2 | C3 | H7 | 108.1° | 109.5° |
| C7 | C2 | H5 | 109.8° | 109.5° |
| C2 | C7 | O1 | 119.5° | 120.0° |
| C2 | C7 | N2 | 115.8° | 120.0° |
| C4 | C3 | H6 | 108.1° | 109.5° |
| C4 | C3 | H7 | 108.1° | 109.5° |
| C3 | C4 | C5 | 111.9° | 109.4° |
| C3 | C4 | C6 | 110.0° | 109.5° |
| C3 | C4 | H8 | 108.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| C5 | C4 | C6 | 109.4° | 109.4° |
| C5 | C4 | H8 | 108.6° | 109.4° |
| C4 | C5 | H9 | 109.5° | 109.4° |
| C4 | C5 | H10 | 109.5° | 109.5° |
| C4 | C5 | H11 | 109.4° | 109.5° |
| C6 | C4 | H8 | 108.4° | 109.5° |
| C4 | C6 | H12 | 109.5° | 109.4° |
| C4 | C6 | H13 | 109.5° | 109.5° |
| C4 | C6 | H14 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H9 | C5 | H11 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H12 | C6 | H14 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.4° | 109.5° |
| O1 | C7 | N2 | 124.7° | 120.0° |
| C8 | N2 | H15 | 118.6° | 120.0° |
| N2 | C8 | C9 | 108.4° | 109.5° |
| N2 | C8 | C10 | 111.1° | 109.5° |
| N2 | C8 | H16 | 110.4° | 109.4° |
| C8 | N2 | C7 | 122.7° | 120.0° |
| H15 | N2 | C7 | 118.7° | 120.0° |
| C9 | C8 | C10 | 108.3° | 109.5° |
| C9 | C8 | H16 | 109.3° | 109.5° |
| C8 | C9 | O2 | 117.4° | 120.0° |
| C8 | C9 | N3 | 120.4° | 120.0° |
| C10 | C8 | H16 | 109.3° | 109.5° |
| C8 | C10 | C11 | 114.2° | 109.5° |
| C8 | C10 | H17 | 108.3° | 109.5° |
| C8 | C10 | H18 | 108.3° | 109.5° |
| O2 | C9 | N3 | 122.2° | 120.0° |
| C11 | C10 | H17 | 108.3° | 109.5° |
| C11 | C10 | H18 | 108.3° | 109.4° |
| C10 | C11 | C12 | 120.8° | 120.0° |
| C10 | C11 | C13 | 120.5° | 120.0° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| C12 | C11 | C13 | 118.7° | 120.0° |
| C11 | C12 | C14 | 120.5° | 120.0° |
| C11 | C12 | H19 | 119.8° | 120.0° |
| C11 | C13 | C15 | 120.9° | 120.0° |
| C11 | C13 | H20 | 119.5° | 120.0° |
| C14 | C12 | H19 | 119.7° | 120.0° |
| C12 | C14 | C16 | 120.4° | 120.0° |
| C12 | C14 | H21 | 119.8° | 120.0° |
| C15 | C13 | H20 | 119.5° | 120.0° |
| C13 | C15 | C16 | 120.0° | 120.0° |
| C13 | C15 | H22 | 120.0° | 120.0° |
| C16 | C14 | H21 | 119.9° | 120.0° |
| C14 | C16 | C15 | 119.6° | 120.0° |
| C14 | C16 | H23 | 120.2° | 120.0° |
| C16 | C15 | H22 | 120.0° | 120.0° |
| C15 | C16 | H23 | 120.2° | 120.0° |
| C17 | N3 | C18 | 117.6° | 120.1° |
| N3 | C17 | H24 | 109.5° | 109.5° |
| N3 | C17 | H25 | 109.5° | 109.4° |
| N3 | C17 | H26 | 109.5° | 109.5° |
| C17 | N3 | C9 | 123.3° | 120.0° |
| N3 | C18 | C19 | 114.5° | 109.5° |
| N3 | C18 | C23 | 105.8° | 109.4° |
| N3 | C18 | H27 | 108.0° | 109.5° |
| C18 | N3 | C9 | 118.6° | 120.0° |
| H24 | C17 | H25 | 109.5° | 109.4° |
| H24 | C17 | H26 | 109.5° | 109.5° |
| H25 | C17 | H26 | 109.5° | 109.5° |
| C19 | C18 | C23 | 113.3° | 109.4° |
| C19 | C18 | H27 | 107.4° | 109.4° |
| C18 | C19 | C20 | 113.2° | 109.4° |
| C18 | C19 | H28 | 108.5° | 109.4° |
| C18 | C19 | H29 | 108.5° | 109.5° |
| C23 | C18 | H27 | 107.4° | 109.5° |
| C18 | C23 | O3 | 122.8° | 120.0° |
| C18 | C23 | N4 | 114.9° | 120.0° |
| C20 | C19 | H28 | 108.6° | 109.4° |
| C20 | C19 | H29 | 108.5° | 109.5° |
| C19 | C20 | C21 | 112.2° | 109.5° |
| C19 | C20 | C22 | 112.1° | 109.5° |
| C19 | C20 | H30 | 106.9° | 109.5° |
| H28 | C19 | H29 | 109.5° | 109.5° |
| C21 | C20 | C22 | 111.0° | 109.5° |
| C21 | C20 | H30 | 107.1° | 109.4° |
| C20 | C21 | H31 | 109.5° | 109.5° |
| C20 | C21 | H32 | 109.5° | 109.5° |
| C20 | C21 | H33 | 109.5° | 109.4° |
| C22 | C20 | H30 | 107.1° | 109.5° |
| C20 | C22 | H34 | 109.5° | 109.5° |
| C20 | C22 | H35 | 109.5° | 109.5° |
| C20 | C22 | H36 | 109.4° | 109.5° |
| H31 | C21 | H32 | 109.4° | 109.5° |
| H31 | C21 | H33 | 109.5° | 109.5° |
| H32 | C21 | H33 | 109.5° | 109.4° |
| H34 | C22 | H35 | 109.5° | 109.5° |
| H34 | C22 | H36 | 109.5° | 109.5° |
| H35 | C22 | H36 | 109.4° | 109.5° |
| O3 | C23 | N4 | 122.2° | 120.0° |
| C24 | N4 | H37 | 118.8° | 120.0° |
| N4 | C24 | C25 | 113.4° | 109.4° |
| N4 | C24 | C26 | 109.8° | 109.5° |
| N4 | C24 | H38 | 108.7° | 109.5° |
| C24 | N4 | C23 | 122.3° | 120.0° |
| H37 | N4 | C23 | 118.9° | 120.0° |
| C25 | C24 | C26 | 109.2° | 109.5° |
| C25 | C24 | H38 | 107.9° | 109.4° |
| C24 | C25 | O4 | 124.7° | 120.0° |
| C24 | C25 | O5 | 109.8° | 120.0° |
| C26 | C24 | H38 | 107.7° | 109.5° |
| C24 | C26 | C27 | 114.0° | 109.4° |
| C24 | C26 | H39 | 108.3° | 109.5° |
| C24 | C26 | H40 | 108.3° | 109.5° |
| O4 | C25 | O5 | 125.5° | 120.0° |
| C25 | O5 | H46 | 109.5° | 117.0° |
| C27 | C26 | H39 | 108.3° | 109.4° |
| C27 | C26 | H40 | 108.3° | 109.5° |
| C26 | C27 | C28 | 120.9° | 120.0° |
| C26 | C27 | C29 | 120.8° | 120.0° |
| H39 | C26 | H40 | 109.5° | 109.5° |
| C28 | C27 | C29 | 118.1° | 120.0° |
| C27 | C28 | C30 | 121.5° | 120.0° |
| C27 | C28 | H41 | 119.3° | 120.0° |
| C27 | C29 | C31 | 120.8° | 120.0° |
| C27 | C29 | H42 | 119.6° | 120.0° |
| C30 | C28 | H41 | 119.3° | 120.0° |
| C28 | C30 | C32 | 119.9° | 120.0° |
| C28 | C30 | H43 | 120.0° | 120.0° |
| C31 | C29 | H42 | 119.6° | 120.0° |
| C29 | C31 | C32 | 120.3° | 120.0° |
| C29 | C31 | H44 | 119.9° | 120.0° |
| C32 | C30 | H43 | 120.1° | 120.0° |
| C30 | C32 | C31 | 119.3° | 120.0° |
| C30 | C32 | H45 | 120.4° | 120.0° |
| C32 | C31 | H44 | 119.9° | 120.0° |
| C31 | C32 | H45 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H1 | 120.7° | 124.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H4 | 120.0° | 120.0° |
| N1 | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | N1 | C2 | C3 | 173.5° | 155.9° |
| C1 | N1 | C2 | C7 | 66.5° | 84.1° |
| C1 | N1 | C2 | H5 | 53.8° | 35.9° |
| C2 | N1 | C1 | H2 | 180.0° | 63.3° |
| C2 | N1 | C1 | H3 | 60.0° | 56.7° |
| C2 | N1 | C1 | H4 | 60.0° | 176.7° |
| N1 | C2 | C3 | C7 | 118.8° | 120.0° |
| N1 | C2 | C3 | H5 | 120.2° | 120.0° |
| N1 | C2 | C7 | H5 | 120.5° | 120.0° |
| N1 | C2 | C3 | C4 | 175.8° | 65.9° |
| N1 | C2 | C3 | H6 | 55.1° | 54.1° |
| N1 | C2 | C3 | H7 | 63.3° | 174.1° |
| N1 | C2 | C7 | O1 | 46.1° | 17.8° |
| N1 | C2 | C7 | N2 | 135.1° | 162.3° |
| H1 | N1 | C1 | H2 | 59.3° | 60.6° |
| H1 | N1 | C1 | H3 | 60.7° | 179.3° |
| H1 | N1 | C1 | H4 | 179.3° | 59.3° |
| H1 | N1 | C2 | C3 | 52.8° | 32.0° |
| H1 | N1 | C2 | C7 | 172.8° | 152.0° |
| H1 | N1 | C2 | H5 | 66.9° | 88.0° |
| H2 | C1 | H3 | H4 | 120.0° | 120.1° |
| C3 | C2 | C7 | H5 | 120.9° | 120.0° |
| C2 | C3 | C4 | H6 | 120.8° | 120.0° |
| C2 | C3 | C4 | H7 | 120.8° | 120.0° |
| C2 | C3 | H6 | H7 | 117.5° | 120.0° |
| C2 | C3 | C4 | C5 | 68.7° | 176.0° |
| C2 | C3 | C4 | C6 | 169.5° | 64.1° |
| C2 | C3 | C4 | H8 | 51.1° | 56.0° |
| C3 | C2 | C7 | O1 | 72.4° | 102.2° |
| C3 | C2 | C7 | N2 | 106.3° | 77.7° |
| C7 | C2 | C3 | C4 | 65.4° | 174.1° |
| C7 | C2 | C3 | H6 | 173.8° | 65.9° |
| C7 | C2 | C3 | H7 | 55.4° | 54.1° |
| C2 | C7 | O1 | N2 | 178.6° | 179.9° |
| C2 | C7 | N2 | C8 | 179.5° | 174.3° |
| C2 | C7 | N2 | H15 | 0.5° | 5.8° |
| H5 | C2 | C3 | C4 | 55.7° | 54.1° |
| H5 | C2 | C3 | H6 | 65.1° | 174.1° |
| H5 | C2 | C3 | H7 | 176.5° | 65.9° |
| H5 | C2 | C7 | O1 | 166.7° | 137.8° |
| H5 | C2 | C7 | N2 | 14.6° | 42.3° |
| C4 | C3 | H6 | H7 | 117.5° | 120.0° |
| C3 | C4 | C5 | C6 | 122.2° | 120.0° |
| C3 | C4 | C5 | H8 | 119.7° | 120.0° |
| C3 | C4 | C6 | H8 | 118.5° | 120.1° |
| C3 | C4 | C5 | H9 | 180.0° | 55.2° |
| C3 | C4 | C5 | H10 | 60.0° | 64.8° |
| C3 | C4 | C5 | H11 | 60.0° | 175.2° |
| C3 | C4 | C6 | H12 | 180.0° | 60.0° |
| C3 | C4 | C6 | H13 | 60.0° | 180.0° |
| C3 | C4 | C6 | H14 | 60.0° | 60.0° |
| H6 | C3 | C4 | C5 | 52.1° | 56.0° |
| H6 | C3 | C4 | C6 | 69.7° | 175.9° |
| H6 | C3 | C4 | H8 | 171.9° | 64.0° |
| H7 | C3 | C4 | C5 | 170.5° | 64.0° |
| H7 | C3 | C4 | C6 | 48.7° | 55.9° |
| H7 | C3 | C4 | H8 | 69.7° | 176.0° |
| C5 | C4 | C6 | H8 | 118.2° | 120.0° |
| C4 | C5 | H9 | H10 | 120.0° | 120.0° |
| C4 | C5 | H9 | H11 | 120.0° | 120.0° |
| C4 | C5 | H10 | H11 | 120.0° | 120.0° |
| C5 | C4 | C6 | H12 | 56.7° | 180.0° |
| C5 | C4 | C6 | H13 | 63.3° | 60.0° |
| C5 | C4 | C6 | H14 | 176.7° | 60.0° |
| C6 | C4 | C5 | H9 | 57.9° | 175.2° |
| C6 | C4 | C5 | H10 | 177.9° | 55.2° |
| C6 | C4 | C5 | H11 | 62.2° | 64.8° |
| C4 | C6 | H12 | H13 | 120.0° | 120.0° |
| C4 | C6 | H12 | H14 | 120.0° | 120.0° |
| C4 | C6 | H13 | H14 | 120.0° | 120.0° |
| H8 | C4 | C5 | H9 | 60.3° | 64.8° |
| H8 | C4 | C5 | H10 | 59.7° | 175.2° |
| H8 | C4 | C5 | H11 | 179.7° | 55.2° |
| H8 | C4 | C6 | H12 | 61.6° | 60.1° |
| H8 | C4 | C6 | H13 | 178.4° | 59.9° |
| H8 | C4 | C6 | H14 | 58.5° | 179.9° |
| H9 | C5 | H10 | H11 | 120.0° | 120.0° |
| H12 | C6 | H13 | H14 | 120.0° | 120.0° |
| O1 | C7 | N2 | C8 | 1.8° | 5.8° |
| O1 | C7 | N2 | H15 | 178.2° | 174.2° |
| C8 | N2 | H15 | C7 | 180.0° | 179.9° |
| N2 | C8 | C9 | C10 | 120.7° | 120.0° |
| N2 | C8 | C9 | H16 | 120.4° | 119.9° |
| N2 | C8 | C10 | H16 | 122.1° | 119.9° |
| N2 | C8 | C9 | O2 | 78.0° | 0.0° |
| N2 | C8 | C10 | C11 | 58.8° | 61.6° |
| N2 | C8 | C10 | H17 | 61.9° | 58.4° |
| N2 | C8 | C10 | H18 | 179.5° | 178.4° |
| N2 | C8 | C9 | N3 | 99.9° | 180.0° |
| H15 | N2 | C8 | C9 | 60.5° | 45.8° |
| H15 | N2 | C8 | C10 | 58.4° | 74.2° |
| H15 | N2 | C8 | H16 | 179.8° | 165.8° |
| C9 | C8 | C10 | H16 | 119.0° | 120.0° |
| C8 | C9 | O2 | N3 | 177.9° | 180.0° |
| C9 | C8 | C10 | C11 | 177.8° | 178.3° |
| C9 | C8 | C10 | H17 | 57.1° | 61.6° |
| C9 | C8 | C10 | H18 | 61.5° | 58.4° |
| C8 | C9 | N3 | C17 | 4.2° | 0.0° |
| C8 | C9 | N3 | C18 | 176.4° | 180.0° |
| C9 | C8 | N2 | C7 | 119.4° | 134.2° |
| C10 | C8 | C9 | O2 | 42.7° | 120.0° |
| C8 | C10 | C11 | H17 | 120.7° | 120.0° |
| C8 | C10 | C11 | H18 | 120.7° | 120.0° |
| C8 | C10 | H17 | H18 | 117.9° | 120.0° |
| C8 | C10 | C11 | C12 | 90.1° | 90.0° |
| C8 | C10 | C11 | C13 | 92.1° | 90.2° |
| C10 | C8 | N2 | C7 | 121.6° | 105.8° |
| C10 | C8 | C9 | N3 | 139.4° | 60.0° |
| H16 | C8 | C9 | O2 | 161.6° | 119.9° |
| H16 | C8 | C10 | C11 | 63.3° | 58.3° |
| H16 | C8 | C10 | H17 | 176.0° | 178.3° |
| H16 | C8 | C10 | H18 | 57.4° | 61.7° |
| H16 | C8 | N2 | C7 | 0.2° | 14.2° |
| H16 | C8 | C9 | N3 | 20.4° | 60.1° |
| O2 | C9 | N3 | C17 | 178.0° | 180.0° |
| O2 | C9 | N3 | C18 | 5.8° | 0.0° |
| C11 | C10 | H17 | H18 | 117.9° | 119.9° |
| C10 | C11 | C12 | C13 | 177.8° | 179.8° |
| C10 | C11 | C12 | C14 | 177.6° | 180.0° |
| C10 | C11 | C12 | H19 | 2.4° | 0.0° |
| C10 | C11 | C13 | C15 | 177.8° | 180.0° |
| C10 | C11 | C13 | H20 | 2.2° | 0.0° |
| H17 | C10 | C11 | C12 | 149.2° | 30.0° |
| H17 | C10 | C11 | C13 | 28.6° | 149.8° |
| H18 | C10 | C11 | C12 | 30.6° | 150.0° |
| H18 | C10 | C11 | C13 | 147.2° | 29.8° |
| C11 | C12 | C14 | H19 | 180.0° | 180.0° |
| C12 | C11 | C13 | C15 | 0.1° | 0.2° |
| C12 | C11 | C13 | H20 | 179.9° | 179.7° |
| C11 | C12 | C14 | C16 | 0.2° | 0.0° |
| C11 | C12 | C14 | H21 | 179.8° | 180.0° |
| C13 | C11 | C12 | C14 | 0.3° | 0.3° |
| C13 | C11 | C12 | H19 | 179.7° | 179.8° |
| C11 | C13 | C15 | H20 | 180.0° | 180.0° |
| C11 | C13 | C15 | C16 | 0.1° | 0.0° |
| C11 | C13 | C15 | H22 | 179.9° | 180.0° |
| C12 | C14 | C16 | H21 | 180.0° | 180.0° |
| C12 | C14 | C16 | C15 | 0.0° | 0.2° |
| C12 | C14 | C16 | H23 | 180.0° | 180.0° |
| H19 | C12 | C14 | C16 | 179.7° | 180.0° |
| H19 | C12 | C14 | H21 | 0.3° | 0.0° |
| C13 | C15 | C16 | C14 | 0.2° | 0.3° |
| C13 | C15 | C16 | H22 | 180.0° | 180.0° |
| C13 | C15 | C16 | H23 | 179.8° | 179.9° |
| H20 | C13 | C15 | C16 | 179.9° | 180.0° |
| H20 | C13 | C15 | H22 | 0.1° | 0.0° |
| C14 | C16 | C15 | H23 | 180.0° | 179.8° |
| C14 | C16 | C15 | H22 | 179.8° | 179.7° |
| H21 | C14 | C16 | C15 | 180.0° | 179.8° |
| H21 | C14 | C16 | H23 | 0.0° | 0.0° |
| H22 | C15 | C16 | H23 | 0.2° | 0.1° |
| C17 | N3 | C18 | C9 | 172.6° | 180.0° |
| N3 | C17 | H24 | H25 | 120.0° | 119.9° |
| N3 | C17 | H24 | H26 | 120.0° | 120.1° |
| N3 | C17 | H25 | H26 | 120.0° | 120.0° |
| C17 | N3 | C18 | C19 | 60.1° | 60.0° |
| C17 | N3 | C18 | C23 | 65.4° | 60.0° |
| C17 | N3 | C18 | H27 | 179.8° | 180.0° |
| C18 | N3 | C17 | H24 | 180.0° | 89.9° |
| C18 | N3 | C17 | H25 | 60.0° | 30.0° |
| C18 | N3 | C17 | H26 | 60.0° | 149.9° |
| N3 | C18 | C19 | C23 | 121.5° | 119.9° |
| N3 | C18 | C19 | H27 | 120.0° | 120.0° |
| N3 | C18 | C23 | H27 | 115.2° | 120.1° |
| N3 | C18 | C19 | C20 | 112.9° | 65.0° |
| N3 | C18 | C19 | H28 | 7.7° | 54.9° |
| N3 | C18 | C19 | H29 | 126.6° | 174.9° |
| N3 | C18 | C23 | O3 | 89.3° | 0.1° |
| N3 | C18 | C23 | N4 | 87.4° | 180.0° |
| H24 | C17 | H25 | H26 | 120.0° | 120.0° |
| H24 | C17 | N3 | C9 | 7.8° | 90.1° |
| H25 | C17 | N3 | C9 | 112.2° | 150.0° |
| H26 | C17 | N3 | C9 | 127.8° | 30.0° |
| C19 | C18 | C23 | H27 | 118.5° | 120.0° |
| C18 | C19 | C20 | H28 | 120.5° | 119.9° |
| C18 | C19 | C20 | H29 | 120.5° | 120.0° |
| C18 | C19 | H28 | H29 | 118.3° | 120.0° |
| C18 | C19 | C20 | C21 | 167.4° | 175.0° |
| C18 | C19 | C20 | C22 | 66.8° | 65.0° |
| C18 | C19 | C20 | H30 | 50.3° | 55.0° |
| C19 | C18 | C23 | O3 | 36.9° | 120.1° |
| C19 | C18 | N3 | C9 | 127.3° | 120.0° |
| C19 | C18 | C23 | N4 | 146.4° | 60.0° |
| C23 | C18 | C19 | C20 | 125.6° | 175.0° |
| C23 | C18 | C19 | H28 | 113.8° | 65.0° |
| C23 | C18 | C19 | H29 | 5.1° | 55.0° |
| C18 | C23 | O3 | N4 | 176.5° | 179.9° |
| C18 | C23 | N4 | C24 | 169.9° | 179.9° |
| C18 | C23 | N4 | H37 | 10.1° | 0.0° |
| C23 | C18 | N3 | C9 | 107.2° | 120.1° |
| H27 | C18 | C19 | C20 | 7.1° | 55.0° |
| H27 | C18 | C19 | H28 | 127.6° | 175.0° |
| H27 | C18 | C19 | H29 | 113.5° | 65.0° |
| H27 | C18 | C23 | O3 | 155.4° | 120.0° |
| H27 | C18 | N3 | C9 | 7.6° | 0.0° |
| H27 | C18 | C23 | N4 | 27.8° | 60.0° |
| C20 | C19 | H28 | H29 | 118.3° | 120.1° |
| C19 | C20 | C21 | C22 | 126.4° | 120.0° |
| C19 | C20 | C21 | H30 | 117.0° | 120.0° |
| C19 | C20 | C22 | H30 | 117.0° | 120.0° |
| C19 | C20 | C21 | H31 | 180.0° | 60.0° |
| C19 | C20 | C21 | H32 | 60.0° | 180.0° |
| C19 | C20 | C21 | H33 | 60.0° | 60.0° |
| C19 | C20 | C22 | H34 | 180.0° | 60.0° |
| C19 | C20 | C22 | H35 | 60.0° | 180.0° |
| C19 | C20 | C22 | H36 | 60.0° | 60.0° |
| H28 | C19 | C20 | C21 | 72.1° | 55.0° |
| H28 | C19 | C20 | C22 | 53.7° | 175.0° |
| H28 | C19 | C20 | H30 | 170.8° | 64.9° |
| H29 | C19 | C20 | C21 | 46.8° | 65.0° |
| H29 | C19 | C20 | C22 | 172.6° | 55.0° |
| H29 | C19 | C20 | H30 | 70.2° | 175.1° |
| C21 | C20 | C22 | H30 | 116.5° | 120.0° |
| C20 | C21 | H31 | H32 | 120.0° | 120.0° |
| C20 | C21 | H31 | H33 | 120.0° | 119.9° |
| C20 | C21 | H32 | H33 | 120.0° | 119.9° |
| C21 | C20 | C22 | H34 | 53.6° | 180.0° |
| C21 | C20 | C22 | H35 | 173.6° | 60.0° |
| C21 | C20 | C22 | H36 | 66.5° | 60.0° |
| C22 | C20 | C21 | H31 | 53.6° | 60.0° |
| C22 | C20 | C21 | H32 | 66.4° | 60.1° |
| C22 | C20 | C21 | H33 | 173.6° | 180.0° |
| C20 | C22 | H34 | H35 | 120.0° | 120.0° |
| C20 | C22 | H34 | H36 | 120.0° | 120.0° |
| C20 | C22 | H35 | H36 | 120.0° | 120.0° |
| H30 | C20 | C21 | H31 | 63.0° | 180.0° |
| H30 | C20 | C21 | H32 | 177.0° | 60.0° |
| H30 | C20 | C21 | H33 | 57.0° | 60.0° |
| H30 | C20 | C22 | H34 | 63.0° | 60.0° |
| H30 | C20 | C22 | H35 | 57.1° | 60.0° |
| H30 | C20 | C22 | H36 | 177.0° | 179.9° |
| H31 | C21 | H32 | H33 | 120.0° | 120.0° |
| H34 | C22 | H35 | H36 | 120.0° | 120.1° |
| O3 | C23 | N4 | C24 | 6.8° | 0.0° |
| O3 | C23 | N4 | H37 | 173.2° | 179.9° |
| C24 | N4 | H37 | C23 | 180.0° | 179.9° |
| N4 | C24 | C25 | C26 | 122.8° | 120.0° |
| N4 | C24 | C25 | H38 | 120.5° | 120.0° |
| N4 | C24 | C26 | H38 | 118.2° | 120.1° |
| N4 | C24 | C25 | O4 | 12.8° | 0.1° |
| N4 | C24 | C25 | O5 | 168.7° | 180.0° |
| N4 | C24 | C26 | C27 | 72.1° | 65.0° |
| N4 | C24 | C26 | H39 | 48.5° | 54.9° |
| N4 | C24 | C26 | H40 | 167.2° | 175.0° |
| H37 | N4 | C24 | C25 | 104.6° | 95.1° |
| H37 | N4 | C24 | C26 | 17.9° | 24.9° |
| H37 | N4 | C24 | H38 | 135.4° | 145.0° |
| C25 | C24 | C26 | H38 | 116.9° | 120.0° |
| C24 | C25 | O4 | O5 | 178.3° | 179.9° |
| C25 | C24 | C26 | C27 | 163.0° | 175.0° |
| C25 | C24 | C26 | H39 | 76.4° | 65.0° |
| C25 | C24 | C26 | H40 | 42.3° | 55.0° |
| C24 | C25 | O5 | H46 | 178.5° | 180.0° |
| C25 | C24 | N4 | C23 | 75.4° | 85.0° |
| C26 | C24 | C25 | O4 | 110.0° | 119.9° |
| C26 | C24 | C25 | O5 | 68.5° | 60.0° |
| C24 | C26 | C27 | H39 | 120.6° | 120.0° |
| C24 | C26 | C27 | H40 | 120.7° | 120.0° |
| C24 | C26 | H39 | H40 | 117.9° | 120.0° |
| C24 | C26 | C27 | C28 | 63.9° | 90.0° |
| C24 | C26 | C27 | C29 | 120.7° | 90.3° |
| C26 | C24 | N4 | C23 | 162.2° | 155.0° |
| H38 | C24 | C25 | O4 | 133.2° | 120.1° |
| H38 | C24 | C25 | O5 | 48.3° | 60.0° |
| H38 | C24 | C26 | C27 | 46.1° | 55.0° |
| H38 | C24 | C26 | H39 | 166.7° | 175.0° |
| H38 | C24 | C26 | H40 | 74.6° | 65.0° |
| H38 | C24 | N4 | C23 | 44.6° | 34.9° |
| O4 | C25 | O5 | H46 | 0.0° | 0.1° |
| C27 | C26 | H39 | H40 | 118.0° | 120.0° |
| C26 | C27 | C28 | C29 | 175.4° | 179.7° |
| C26 | C27 | C28 | C30 | 176.3° | 180.0° |
| C26 | C27 | C28 | H41 | 3.7° | 0.0° |
| C26 | C27 | C29 | C31 | 174.4° | 180.0° |
| C26 | C27 | C29 | H42 | 5.6° | 0.0° |
| H39 | C26 | C27 | C28 | 175.4° | 30.0° |
| H39 | C26 | C27 | C29 | 0.1° | 149.7° |
| H40 | C26 | C27 | C28 | 56.7° | 150.0° |
| H40 | C26 | C27 | C29 | 118.6° | 29.7° |
| C27 | C28 | C30 | H41 | 180.0° | 180.0° |
| C28 | C27 | C29 | C31 | 1.1° | 0.3° |
| C28 | C27 | C29 | H42 | 178.9° | 179.7° |
| C27 | C28 | C30 | C32 | 3.1° | 0.1° |
| C27 | C28 | C30 | H43 | 176.9° | 180.0° |
| C29 | C27 | C28 | C30 | 0.9° | 0.3° |
| C29 | C27 | C28 | H41 | 179.1° | 179.7° |
| C27 | C29 | C31 | H42 | 180.0° | 180.0° |
| C27 | C29 | C31 | C32 | 0.8° | 0.1° |
| C27 | C29 | C31 | H44 | 179.2° | 180.0° |
| C28 | C30 | C32 | H43 | 180.0° | 179.9° |
| C28 | C30 | C32 | C31 | 3.4° | 0.1° |
| C28 | C30 | C32 | H45 | 176.6° | 179.9° |
| H41 | C28 | C30 | C32 | 176.8° | 180.0° |
| H41 | C28 | C30 | H43 | 3.1° | 0.0° |
| C29 | C31 | C32 | C30 | 1.5° | 0.1° |
| C29 | C31 | C32 | H44 | 180.0° | 179.9° |
| C29 | C31 | C32 | H45 | 178.5° | 179.9° |
| H42 | C29 | C31 | C32 | 179.2° | 179.9° |
| H42 | C29 | C31 | H44 | 0.7° | 0.0° |
| C30 | C32 | C31 | H45 | 180.0° | 179.9° |
| C30 | C32 | C31 | H44 | 178.5° | 179.8° |
| H43 | C30 | C32 | C31 | 176.6° | 179.8° |
| H43 | C30 | C32 | H45 | 3.4° | 0.2° |
| H44 | C31 | C32 | H45 | 1.5° | 0.2° |
