PRD_002334
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.43Å | |
| 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 | 1.53Å | |
| C2 | C7 | sing | 1.51Å | 1.53Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C6 | sing | 1.53Å | 1.56Å | |
| 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 | 1.28Å | |
| N2 | C8 | sing | 1.46Å | 1.53Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.48Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | O2 | doub | 1.21Å | 1.31Å | |
| 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 | 1.38Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C13 | C15 | doub | 1.38Å | 1.38Å | 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 | 1.38Å | Aromatic |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| N3 | C17 | sing | 1.46Å | 1.50Å | |
| N3 | C18 | sing | 1.47Å | 1.52Å | |
| 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 | 1.58Å | |
| C18 | C23 | sing | 1.51Å | 1.54Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| 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 | 1.14Å | |
| N4 | C24 | sing | 1.46Å | 1.52Å | |
| N4 | H37 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.59Å | |
| C24 | C26 | sing | 1.53Å | 1.62Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | O4 | doub | 1.21Å | 1.23Å | |
| C25 | O5 | sing | 1.34Å | 1.23Å | |
| O5 | H39 | sing | 0.97Å | 0.95Å | |
| C26 | C27 | sing | 1.51Å | 1.50Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | H42 | sing | 1.08Å | 1.08Å | |
| C29 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | H43 | sing | 1.08Å | 1.08Å | |
| C30 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | H44 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | H45 | sing | 1.08Å | 1.08Å | |
| C32 | H46 | sing | 1.08Å | 1.08Å | |
| C7 | N2 | sing | 1.35Å | 1.37Å | |
| C9 | N3 | sing | 1.35Å | 1.35Å | |
| C23 | N4 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 114.1° | 111.0° |
| C1 | N1 | H1 | 108.3° | 111.0° |
| N1 | C1 | H2 | 109.5° | 109.4° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| N1 | C1 | H4 | 109.4° | 109.5° |
| C2 | N1 | H1 | 108.3° | 111.0° |
| N1 | C2 | C3 | 110.5° | 109.5° |
| N1 | C2 | C7 | 104.5° | 109.5° |
| N1 | C2 | H5 | 109.1° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| C3 | C2 | C7 | 115.1° | 109.4° |
| C3 | C2 | H5 | 108.7° | 109.5° |
| C2 | C3 | C4 | 109.8° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C7 | C2 | H5 | 108.6° | 109.5° |
| C2 | C7 | O1 | 117.2° | 120.0° |
| C2 | C7 | N2 | 121.3° | 120.0° |
| C4 | C3 | H6 | 109.4° | 109.4° |
| C4 | C3 | H7 | 109.4° | 109.5° |
| C3 | C4 | C5 | 107.9° | 109.5° |
| C3 | C4 | C6 | 112.2° | 109.5° |
| C3 | C4 | H8 | 110.2° | 109.5° |
| H6 | C3 | H7 | 109.4° | 109.5° |
| C5 | C4 | C6 | 107.0° | 109.5° |
| C5 | C4 | H8 | 109.9° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C5 | H10 | 109.5° | 109.5° |
| C4 | C5 | H11 | 109.5° | 109.5° |
| C6 | C4 | H8 | 109.7° | 109.5° |
| C4 | C6 | H12 | 109.5° | 109.4° |
| C4 | C6 | H13 | 109.4° | 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° | 109.4° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H12 | C6 | H14 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.5° | 109.5° |
| O1 | C7 | N2 | 121.5° | 120.0° |
| C8 | N2 | H15 | 118.6° | 120.0° |
| N2 | C8 | C9 | 101.4° | 109.5° |
| N2 | C8 | C10 | 115.7° | 109.5° |
| N2 | C8 | H16 | 110.9° | 109.5° |
| C8 | N2 | C7 | 122.8° | 120.0° |
| H15 | N2 | C7 | 118.6° | 120.0° |
| C9 | C8 | C10 | 105.6° | 109.4° |
| C9 | C8 | H16 | 111.6° | 109.5° |
| C8 | C9 | O2 | 121.6° | 120.0° |
| C8 | C9 | N3 | 122.0° | 120.0° |
| C10 | C8 | H16 | 111.0° | 109.5° |
| C8 | C10 | C11 | 112.3° | 109.5° |
| C8 | C10 | H17 | 108.8° | 109.5° |
| C8 | C10 | H18 | 108.7° | 109.4° |
| O2 | C9 | N3 | 116.3° | 120.0° |
| C11 | C10 | H17 | 108.8° | 109.5° |
| C11 | C10 | H18 | 108.8° | 109.5° |
| C10 | C11 | C12 | 122.9° | 120.0° |
| C10 | C11 | C13 | 118.3° | 120.0° |
| H17 | C10 | H18 | 109.4° | 109.4° |
| C12 | C11 | C13 | 118.8° | 120.0° |
| C11 | C12 | C14 | 121.7° | 120.0° |
| C11 | C12 | H19 | 119.2° | 120.0° |
| C11 | C13 | C15 | 119.8° | 120.0° |
| C11 | C13 | H20 | 120.1° | 120.0° |
| C14 | C12 | H19 | 119.2° | 120.0° |
| C12 | C14 | C16 | 119.2° | 120.0° |
| C12 | C14 | H21 | 120.4° | 120.0° |
| C15 | C13 | H20 | 120.1° | 120.0° |
| C13 | C15 | C16 | 121.0° | 120.0° |
| C13 | C15 | H22 | 119.5° | 120.0° |
| C16 | C14 | H21 | 120.4° | 120.0° |
| C14 | C16 | C15 | 119.4° | 120.0° |
| C14 | C16 | H23 | 120.3° | 120.0° |
| C16 | C15 | H22 | 119.5° | 120.0° |
| C15 | C16 | H23 | 120.3° | 120.0° |
| C17 | N3 | C18 | 120.2° | 120.0° |
| N3 | C17 | H24 | 109.5° | 109.4° |
| N3 | C17 | H25 | 109.5° | 109.5° |
| N3 | C17 | H26 | 109.5° | 109.5° |
| C17 | N3 | C9 | 122.5° | 120.0° |
| N3 | C18 | C19 | 109.1° | 109.5° |
| N3 | C18 | C23 | 109.2° | 109.4° |
| N3 | C18 | H27 | 110.8° | 109.5° |
| C18 | N3 | C9 | 117.3° | 120.0° |
| H24 | C17 | H25 | 109.5° | 109.4° |
| H24 | C17 | H26 | 109.5° | 109.4° |
| H25 | C17 | H26 | 109.5° | 109.5° |
| C19 | C18 | C23 | 107.1° | 109.5° |
| C19 | C18 | H27 | 110.0° | 109.5° |
| C18 | C19 | C20 | 111.1° | 109.5° |
| C18 | C19 | H28 | 109.1° | 109.5° |
| C18 | C19 | H29 | 109.0° | 109.4° |
| C23 | C18 | H27 | 110.6° | 109.5° |
| C18 | C23 | O3 | 118.7° | 120.0° |
| C18 | C23 | N4 | 114.4° | 120.0° |
| C20 | C19 | H28 | 109.1° | 109.5° |
| C20 | C19 | H29 | 109.1° | 109.5° |
| C19 | C20 | C21 | 111.0° | 109.5° |
| C19 | C20 | C22 | 109.8° | 109.5° |
| C19 | C20 | H30 | 108.9° | 109.5° |
| H28 | C19 | H29 | 109.5° | 109.5° |
| C21 | C20 | C22 | 109.5° | 109.5° |
| C21 | C20 | H30 | 108.7° | 109.5° |
| C20 | C21 | H31 | 109.5° | 109.5° |
| C20 | C21 | H32 | 109.5° | 109.5° |
| C20 | C21 | H33 | 109.5° | 109.5° |
| C22 | C20 | H30 | 108.8° | 109.5° |
| C20 | C22 | H34 | 109.5° | 109.5° |
| C20 | C22 | H35 | 109.4° | 109.5° |
| C20 | C22 | H36 | 109.5° | 109.5° |
| H31 | C21 | H32 | 109.5° | 109.5° |
| H31 | C21 | H33 | 109.4° | 109.4° |
| H32 | C21 | H33 | 109.4° | 109.5° |
| H34 | C22 | H35 | 109.4° | 109.4° |
| H34 | C22 | H36 | 109.5° | 109.5° |
| H35 | C22 | H36 | 109.5° | 109.5° |
| O3 | C23 | N4 | 126.8° | 120.0° |
| C24 | N4 | H37 | 120.5° | 120.0° |
| N4 | C24 | C25 | 105.7° | 109.5° |
| N4 | C24 | C26 | 106.8° | 109.5° |
| N4 | C24 | H38 | 112.1° | 109.5° |
| C24 | N4 | C23 | 119.0° | 120.0° |
| H37 | N4 | C23 | 120.5° | 120.0° |
| C25 | C24 | C26 | 110.0° | 109.5° |
| C25 | C24 | H38 | 111.2° | 109.4° |
| C24 | C25 | O4 | 123.5° | 120.0° |
| C24 | C25 | O5 | 111.1° | 120.0° |
| C26 | C24 | H38 | 110.8° | 109.5° |
| C24 | C26 | C27 | 114.3° | 109.5° |
| C24 | C26 | H40 | 108.2° | 109.5° |
| C24 | C26 | H41 | 108.3° | 109.5° |
| O4 | C25 | O5 | 125.1° | 120.0° |
| C25 | O5 | H39 | 109.5° | 117.1° |
| C27 | C26 | H40 | 108.3° | 109.4° |
| C27 | C26 | H41 | 108.2° | 109.5° |
| C26 | C27 | C28 | 122.5° | 120.0° |
| C26 | C27 | C29 | 119.7° | 120.0° |
| H40 | C26 | H41 | 109.5° | 109.5° |
| C28 | C27 | C29 | 117.8° | 120.0° |
| C27 | C28 | C30 | 121.7° | 120.0° |
| C27 | C28 | H42 | 119.2° | 120.0° |
| C27 | C29 | C31 | 121.3° | 120.0° |
| C27 | C29 | H43 | 119.4° | 120.0° |
| C30 | C28 | H42 | 119.2° | 120.0° |
| C28 | C30 | C32 | 119.7° | 120.0° |
| C28 | C30 | H44 | 120.2° | 120.0° |
| C31 | C29 | H43 | 119.3° | 120.0° |
| C29 | C31 | C32 | 120.1° | 120.0° |
| C29 | C31 | H45 | 120.0° | 120.0° |
| C32 | C30 | H44 | 120.2° | 120.0° |
| C30 | C32 | C31 | 119.5° | 120.0° |
| C30 | C32 | H46 | 120.3° | 120.0° |
| C32 | C31 | H45 | 119.9° | 120.0° |
| C31 | C32 | H46 | 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 | 119.9° | 120.1° |
| C1 | N1 | C2 | C3 | 175.8° | 154.8° |
| C1 | N1 | C2 | C7 | 59.8° | 85.2° |
| C1 | N1 | C2 | H5 | 56.2° | 34.8° |
| C2 | N1 | C1 | H2 | 180.0° | 63.9° |
| C2 | N1 | C1 | H3 | 60.0° | 56.1° |
| C2 | N1 | C1 | H4 | 60.0° | 176.1° |
| N1 | C2 | C3 | C7 | 118.1° | 120.0° |
| N1 | C2 | C3 | H5 | 119.8° | 120.0° |
| N1 | C2 | C7 | H5 | 116.4° | 119.9° |
| N1 | C2 | C3 | C4 | 161.0° | 65.0° |
| N1 | C2 | C3 | H6 | 40.9° | 55.0° |
| N1 | C2 | C3 | H7 | 79.0° | 175.0° |
| N1 | C2 | C7 | O1 | 46.4° | 25.8° |
| N1 | C2 | C7 | N2 | 133.8° | 154.1° |
| H1 | N1 | C1 | H2 | 59.3° | 60.1° |
| H1 | N1 | C1 | H3 | 60.7° | 180.0° |
| H1 | N1 | C1 | H4 | 179.3° | 59.9° |
| H1 | N1 | C2 | C3 | 55.1° | 30.9° |
| H1 | N1 | C2 | C7 | 179.5° | 150.8° |
| H1 | N1 | C2 | H5 | 64.4° | 89.2° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C3 | C2 | C7 | H5 | 122.2° | 120.0° |
| C2 | C3 | C4 | H6 | 120.1° | 120.0° |
| C2 | C3 | C4 | H7 | 120.1° | 120.0° |
| C2 | C3 | H6 | H7 | 119.9° | 120.0° |
| C2 | C3 | C4 | C5 | 164.7° | 175.0° |
| C2 | C3 | C4 | C6 | 77.8° | 65.0° |
| C2 | C3 | C4 | H8 | 44.7° | 55.0° |
| C3 | C2 | C7 | O1 | 75.1° | 94.2° |
| C3 | C2 | C7 | N2 | 104.7° | 85.9° |
| C7 | C2 | C3 | C4 | 80.9° | 175.0° |
| C7 | C2 | C3 | H6 | 159.0° | 65.0° |
| C7 | C2 | C3 | H7 | 39.1° | 55.0° |
| C2 | C7 | O1 | N2 | 179.8° | 179.9° |
| C2 | C7 | N2 | C8 | 179.7° | 176.0° |
| C2 | C7 | N2 | H15 | 0.3° | 4.0° |
| H5 | C2 | C3 | C4 | 41.2° | 55.0° |
| H5 | C2 | C3 | H6 | 78.9° | 174.9° |
| H5 | C2 | C3 | H7 | 161.2° | 65.0° |
| H5 | C2 | C7 | O1 | 162.8° | 145.7° |
| H5 | C2 | C7 | N2 | 17.4° | 34.2° |
| C4 | C3 | H6 | H7 | 119.8° | 120.0° |
| C3 | C4 | C5 | C6 | 120.9° | 120.0° |
| C3 | C4 | C5 | H8 | 120.1° | 120.0° |
| C3 | C4 | C6 | H8 | 122.7° | 120.0° |
| C3 | C4 | C5 | H9 | 180.0° | 60.0° |
| C3 | C4 | C5 | H10 | 60.0° | 180.0° |
| C3 | C4 | C5 | H11 | 60.0° | 60.0° |
| C3 | C4 | C6 | H12 | 180.0° | 180.0° |
| C3 | C4 | C6 | H13 | 60.0° | 60.0° |
| C3 | C4 | C6 | H14 | 60.0° | 60.0° |
| H6 | C3 | C4 | C5 | 75.3° | 55.0° |
| H6 | C3 | C4 | C6 | 42.3° | 175.0° |
| H6 | C3 | C4 | H8 | 164.8° | 65.0° |
| H7 | C3 | C4 | C5 | 44.6° | 65.0° |
| H7 | C3 | C4 | C6 | 162.2° | 55.0° |
| H7 | C3 | C4 | H8 | 75.4° | 174.9° |
| C5 | C4 | C6 | H8 | 119.1° | 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 | 61.9° | 60.1° |
| C5 | C4 | C6 | H13 | 178.1° | 60.0° |
| C5 | C4 | C6 | H14 | 58.1° | 180.0° |
| C6 | C4 | C5 | H9 | 59.1° | 60.0° |
| C6 | C4 | C5 | H10 | 60.9° | 60.0° |
| C6 | C4 | C5 | H11 | 179.1° | 180.0° |
| C4 | C6 | H12 | H13 | 120.0° | 120.0° |
| C4 | C6 | H12 | H14 | 120.0° | 119.9° |
| C4 | C6 | H13 | H14 | 120.0° | 120.0° |
| H8 | C4 | C5 | H9 | 59.9° | 180.0° |
| H8 | C4 | C5 | H10 | 179.9° | 60.0° |
| H8 | C4 | C5 | H11 | 60.1° | 60.0° |
| H8 | C4 | C6 | H12 | 57.2° | 60.0° |
| H8 | C4 | C6 | H13 | 62.8° | 180.0° |
| H8 | C4 | C6 | H14 | 177.3° | 60.0° |
| H9 | C5 | H10 | H11 | 120.0° | 120.0° |
| H12 | C6 | H13 | H14 | 120.0° | 120.0° |
| O1 | C7 | N2 | C8 | 0.5° | 4.1° |
| O1 | C7 | N2 | H15 | 179.5° | 175.9° |
| C8 | N2 | H15 | C7 | 180.0° | 180.0° |
| N2 | C8 | C9 | C10 | 121.0° | 120.0° |
| N2 | C8 | C9 | H16 | 118.2° | 120.0° |
| N2 | C8 | C10 | H16 | 127.5° | 120.0° |
| N2 | C8 | C9 | O2 | 57.7° | 0.1° |
| N2 | C8 | C10 | C11 | 69.7° | 62.8° |
| N2 | C8 | C10 | H17 | 50.8° | 57.2° |
| N2 | C8 | C10 | H18 | 169.9° | 177.2° |
| N2 | C8 | C9 | N3 | 122.6° | 180.0° |
| H15 | N2 | C8 | C9 | 59.5° | 50.6° |
| H15 | N2 | C8 | C10 | 54.2° | 69.3° |
| H15 | N2 | C8 | H16 | 178.2° | 170.6° |
| C9 | C8 | C10 | H16 | 121.2° | 120.0° |
| C8 | C9 | O2 | N3 | 179.7° | 179.9° |
| C9 | C8 | C10 | C11 | 179.1° | 177.2° |
| C9 | C8 | C10 | H17 | 60.5° | 62.8° |
| C9 | C8 | C10 | H18 | 58.6° | 57.2° |
| C8 | C9 | N3 | C17 | 0.7° | 0.0° |
| C8 | C9 | N3 | C18 | 179.6° | 179.9° |
| C9 | C8 | N2 | C7 | 120.5° | 129.4° |
| C10 | C8 | C9 | O2 | 63.3° | 120.0° |
| C8 | C10 | C11 | H17 | 120.4° | 120.0° |
| C8 | C10 | C11 | H18 | 120.4° | 120.0° |
| C8 | C10 | H17 | H18 | 118.6° | 120.0° |
| C8 | C10 | C11 | C12 | 87.2° | 89.7° |
| C8 | C10 | C11 | C13 | 92.8° | 90.6° |
| C10 | C8 | N2 | C7 | 125.8° | 110.7° |
| C10 | C8 | C9 | N3 | 116.4° | 60.0° |
| H16 | C8 | C9 | O2 | 175.9° | 120.0° |
| H16 | C8 | C10 | C11 | 57.9° | 57.2° |
| H16 | C8 | C10 | H17 | 178.3° | 177.2° |
| H16 | C8 | C10 | H18 | 62.6° | 62.8° |
| H16 | C8 | N2 | C7 | 1.8° | 9.3° |
| H16 | C8 | C9 | N3 | 4.4° | 60.0° |
| O2 | C9 | N3 | C17 | 179.6° | 179.9° |
| O2 | C9 | N3 | C18 | 0.7° | 0.0° |
| C11 | C10 | H17 | H18 | 118.7° | 120.0° |
| C10 | C11 | C12 | C13 | 179.9° | 179.7° |
| C10 | C11 | C12 | C14 | 180.0° | 180.0° |
| C10 | C11 | C12 | H19 | 0.0° | 0.0° |
| C10 | C11 | C13 | C15 | 180.0° | 180.0° |
| C10 | C11 | C13 | H20 | 0.0° | 0.1° |
| H17 | C10 | C11 | C12 | 33.3° | 30.3° |
| H17 | C10 | C11 | C13 | 146.8° | 149.3° |
| H18 | C10 | C11 | C12 | 152.4° | 150.3° |
| H18 | C10 | C11 | C13 | 27.6° | 29.4° |
| C11 | C12 | C14 | H19 | 180.0° | 179.9° |
| C12 | C11 | C13 | C15 | 0.1° | 0.4° |
| C12 | C11 | C13 | H20 | 180.0° | 179.7° |
| C11 | C12 | C14 | C16 | 0.0° | 0.1° |
| C11 | C12 | C14 | H21 | 180.0° | 180.0° |
| C13 | C11 | C12 | C14 | 0.0° | 0.4° |
| C13 | C11 | C12 | H19 | 180.0° | 179.7° |
| C11 | C13 | C15 | H20 | 180.0° | 179.9° |
| C11 | C13 | C15 | C16 | 0.0° | 0.1° |
| C11 | C13 | C15 | H22 | 180.0° | 180.0° |
| C12 | C14 | C16 | H21 | 180.0° | 179.9° |
| C12 | C14 | C16 | C15 | 0.0° | 0.2° |
| C12 | C14 | C16 | H23 | 180.0° | 180.0° |
| H19 | C12 | C14 | C16 | 180.0° | 180.0° |
| H19 | C12 | C14 | H21 | 0.0° | 0.1° |
| C13 | C15 | C16 | C14 | 0.0° | 0.2° |
| C13 | C15 | C16 | H22 | 180.0° | 179.9° |
| C13 | C15 | C16 | H23 | 180.0° | 180.0° |
| H20 | C13 | C15 | C16 | 180.0° | 180.0° |
| H20 | C13 | C15 | H22 | 0.0° | 0.1° |
| C14 | C16 | C15 | H23 | 180.0° | 179.8° |
| C14 | C16 | C15 | H22 | 180.0° | 179.7° |
| H21 | C14 | C16 | C15 | 180.0° | 179.7° |
| H21 | C14 | C16 | H23 | 0.0° | 0.0° |
| H22 | C15 | C16 | H23 | 0.0° | 0.0° |
| C17 | N3 | C18 | C9 | 178.9° | 179.9° |
| N3 | C17 | H24 | H25 | 120.0° | 120.0° |
| N3 | C17 | H24 | H26 | 120.0° | 120.0° |
| N3 | C17 | H25 | H26 | 120.0° | 120.1° |
| C17 | N3 | C18 | C19 | 56.6° | 59.9° |
| C17 | N3 | C18 | C23 | 60.2° | 60.1° |
| C17 | N3 | C18 | H27 | 177.7° | 180.0° |
| C18 | N3 | C17 | H24 | 180.0° | 90.1° |
| C18 | N3 | C17 | H25 | 60.0° | 29.9° |
| C18 | N3 | C17 | H26 | 60.0° | 150.0° |
| N3 | C18 | C19 | C23 | 118.1° | 120.0° |
| N3 | C18 | C19 | H27 | 121.7° | 120.0° |
| N3 | C18 | C23 | H27 | 122.2° | 120.0° |
| N3 | C18 | C19 | C20 | 64.7° | 65.0° |
| N3 | C18 | C19 | H28 | 55.5° | 55.0° |
| N3 | C18 | C19 | H29 | 175.0° | 175.0° |
| N3 | C18 | C23 | O3 | 161.2° | 0.1° |
| N3 | C18 | C23 | N4 | 19.3° | 180.0° |
| H24 | C17 | H25 | H26 | 120.0° | 120.0° |
| H24 | C17 | N3 | C9 | 1.1° | 90.0° |
| H25 | C17 | N3 | C9 | 121.1° | 150.0° |
| H26 | C17 | N3 | C9 | 118.9° | 29.9° |
| C19 | C18 | C23 | H27 | 119.8° | 120.0° |
| C18 | C19 | C20 | H28 | 120.3° | 120.0° |
| C18 | C19 | C20 | H29 | 120.2° | 120.0° |
| C18 | C19 | H28 | H29 | 119.2° | 120.0° |
| C18 | C19 | C20 | C21 | 61.6° | 175.0° |
| C18 | C19 | C20 | C22 | 177.1° | 65.0° |
| C18 | C19 | C20 | H30 | 58.1° | 55.0° |
| C19 | C18 | C23 | O3 | 43.1° | 119.9° |
| C19 | C18 | N3 | C9 | 122.4° | 120.0° |
| C19 | C18 | C23 | N4 | 137.4° | 60.0° |
| C23 | C18 | C19 | C20 | 177.1° | 175.0° |
| C23 | C18 | C19 | H28 | 62.6° | 65.0° |
| C23 | C18 | C19 | H29 | 56.9° | 55.0° |
| C18 | C23 | O3 | N4 | 179.4° | 179.9° |
| C18 | C23 | N4 | C24 | 179.2° | 180.0° |
| C18 | C23 | N4 | H37 | 0.8° | 0.1° |
| C23 | C18 | N3 | C9 | 120.8° | 120.0° |
| H27 | C18 | C19 | C20 | 56.9° | 55.0° |
| H27 | C18 | C19 | H28 | 177.2° | 175.0° |
| H27 | C18 | C19 | H29 | 63.3° | 65.0° |
| H27 | C18 | C23 | O3 | 76.7° | 120.0° |
| H27 | C18 | N3 | C9 | 1.2° | 0.0° |
| H27 | C18 | C23 | N4 | 102.8° | 60.1° |
| C20 | C19 | H28 | H29 | 119.3° | 120.0° |
| C19 | C20 | C21 | C22 | 121.5° | 120.0° |
| C19 | C20 | C21 | H30 | 119.8° | 120.0° |
| C19 | C20 | C22 | H30 | 119.1° | 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° | 180.0° |
| C19 | C20 | C22 | H35 | 60.0° | 60.0° |
| C19 | C20 | C22 | H36 | 60.0° | 60.0° |
| H28 | C19 | C20 | C21 | 178.2° | 55.0° |
| H28 | C19 | C20 | C22 | 56.9° | 175.0° |
| H28 | C19 | C20 | H30 | 62.1° | 65.0° |
| H29 | C19 | C20 | C21 | 58.7° | 65.0° |
| H29 | C19 | C20 | C22 | 62.6° | 55.0° |
| H29 | C19 | C20 | H30 | 178.3° | 175.0° |
| C21 | C20 | C22 | H30 | 118.7° | 120.0° |
| C20 | C21 | H31 | H32 | 120.0° | 120.0° |
| C20 | C21 | H31 | H33 | 120.0° | 120.0° |
| C20 | C21 | H32 | H33 | 120.0° | 120.1° |
| C21 | C20 | C22 | H34 | 57.8° | 60.0° |
| C21 | C20 | C22 | H35 | 177.8° | 60.0° |
| C21 | C20 | C22 | H36 | 62.2° | 180.0° |
| C22 | C20 | C21 | H31 | 58.5° | 60.0° |
| C22 | C20 | C21 | H32 | 61.5° | 60.0° |
| C22 | C20 | C21 | H33 | 178.5° | 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 | 60.2° | 180.0° |
| H30 | C20 | C21 | H32 | 179.8° | 60.0° |
| H30 | C20 | C21 | H33 | 59.8° | 60.0° |
| H30 | C20 | C22 | H34 | 60.9° | 60.0° |
| H30 | C20 | C22 | H35 | 59.1° | NaN° |
| H30 | C20 | C22 | H36 | 179.1° | 60.0° |
| H31 | C21 | H32 | H33 | 120.0° | 119.9° |
| H34 | C22 | H35 | H36 | 120.0° | 120.0° |
| O3 | C23 | N4 | C24 | 1.3° | 0.1° |
| O3 | C23 | N4 | H37 | 178.6° | 180.0° |
| C24 | N4 | H37 | C23 | 180.0° | 179.9° |
| N4 | C24 | C25 | C26 | 115.0° | 120.0° |
| N4 | C24 | C25 | H38 | 121.9° | 120.0° |
| N4 | C24 | C26 | H38 | 122.4° | 120.0° |
| N4 | C24 | C25 | O4 | 3.0° | 0.0° |
| N4 | C24 | C25 | O5 | 177.4° | 180.0° |
| N4 | C24 | C26 | C27 | 67.8° | 65.0° |
| N4 | C24 | C26 | H40 | 52.9° | 175.1° |
| N4 | C24 | C26 | H41 | 171.5° | 55.0° |
| H37 | N4 | C24 | C25 | 50.5° | 95.0° |
| H37 | N4 | C24 | C26 | 66.6° | 25.0° |
| H37 | N4 | C24 | H38 | 171.8° | 145.0° |
| C25 | C24 | C26 | H38 | 123.3° | 120.0° |
| C24 | C25 | O4 | O5 | 173.6° | 180.0° |
| C24 | C25 | O5 | H39 | 174.3° | 180.0° |
| C25 | C24 | C26 | C27 | 46.5° | 175.0° |
| C25 | C24 | C26 | H40 | 167.2° | 55.0° |
| C25 | C24 | C26 | H41 | 74.2° | 65.0° |
| C25 | C24 | N4 | C23 | 129.5° | 84.9° |
| C26 | C24 | C25 | O4 | 118.0° | 120.0° |
| C26 | C24 | C25 | O5 | 67.6° | 60.0° |
| C24 | C26 | C27 | H40 | 120.7° | 120.0° |
| C24 | C26 | C27 | H41 | 120.7° | 120.0° |
| C24 | C26 | H40 | H41 | 117.8° | 120.0° |
| C24 | C26 | C27 | C28 | 85.9° | 90.0° |
| C24 | C26 | C27 | C29 | 94.1° | 90.2° |
| C26 | C24 | N4 | C23 | 113.4° | 155.0° |
| H38 | C24 | C25 | O4 | 118.9° | 120.0° |
| H38 | C24 | C25 | O5 | 55.5° | 60.0° |
| H38 | C24 | C26 | C27 | 169.8° | 55.0° |
| H38 | C24 | C26 | H40 | 69.5° | 65.0° |
| H38 | C24 | C26 | H41 | 49.1° | 175.0° |
| H38 | C24 | N4 | C23 | 8.2° | 35.0° |
| O4 | C25 | O5 | H39 | 0.0° | 0.0° |
| C27 | C26 | H40 | H41 | 117.8° | 120.0° |
| C26 | C27 | C28 | C29 | 180.0° | 179.8° |
| C26 | C27 | C28 | C30 | 179.9° | 180.0° |
| C26 | C27 | C28 | H42 | 0.0° | 0.1° |
| C26 | C27 | C29 | C31 | 180.0° | 179.9° |
| C26 | C27 | C29 | H43 | 0.0° | 0.0° |
| H40 | C26 | C27 | C28 | 153.4° | 30.1° |
| H40 | C26 | C27 | C29 | 26.6° | 149.7° |
| H41 | C26 | C27 | C28 | 34.8° | 150.0° |
| H41 | C26 | C27 | C29 | 145.2° | 29.7° |
| C27 | C28 | C30 | H42 | 180.0° | 180.0° |
| C28 | C27 | C29 | C31 | 0.0° | 0.3° |
| C28 | C27 | C29 | H43 | 180.0° | 179.8° |
| C27 | C28 | C30 | C32 | 0.1° | 0.0° |
| C27 | C28 | C30 | H44 | 180.0° | 180.0° |
| C29 | C27 | C28 | C30 | 0.1° | 0.2° |
| C29 | C27 | C28 | H42 | 180.0° | 179.7° |
| C27 | C29 | C31 | H43 | 180.0° | 180.0° |
| C27 | C29 | C31 | C32 | 0.0° | 0.0° |
| C27 | C29 | C31 | H45 | 180.0° | 180.0° |
| C28 | C30 | C32 | H44 | 180.0° | 179.9° |
| C28 | C30 | C32 | C31 | 0.0° | 0.3° |
| C28 | C30 | C32 | H46 | 179.9° | 180.0° |
| H42 | C28 | C30 | C32 | 180.0° | 180.0° |
| H42 | C28 | C30 | H44 | 0.0° | 0.1° |
| C29 | C31 | C32 | C30 | 0.0° | 0.2° |
| C29 | C31 | C32 | H45 | 180.0° | 179.9° |
| C29 | C31 | C32 | H46 | 180.0° | 180.0° |
| H43 | C29 | C31 | C32 | 180.0° | 180.0° |
| H43 | C29 | C31 | H45 | 0.0° | 0.1° |
| C30 | C32 | C31 | H46 | 180.0° | 179.8° |
| C30 | C32 | C31 | H45 | 180.0° | 179.7° |
| H44 | C30 | C32 | C31 | 180.0° | 179.8° |
| H44 | C30 | C32 | H46 | 0.0° | 0.0° |
| H45 | C31 | C32 | H46 | 0.0° | 0.0° |
