PRD_002368
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.50Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | C7 | sing | 1.50Å | 1.54Å | |
| C2 | H4 | sing | 1.10Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| N2 | C8 | sing | 1.49Å | 1.46Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.55Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | O2 | doub | 1.22Å | 1.24Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C13 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| N3 | C17 | sing | 1.46Å | 1.46Å | |
| N3 | C18 | sing | 1.50Å | 1.47Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.52Å | 1.54Å | |
| C18 | C23 | sing | 1.51Å | 1.55Å | |
| C18 | H26 | sing | 1.10Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H31 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | O3 | doub | 1.22Å | 1.23Å | |
| N4 | C24 | sing | 1.49Å | 1.46Å | |
| N4 | H36 | sing | 0.98Å | 1.00Å | |
| C24 | C25 | sing | 1.50Å | 1.55Å | |
| C24 | C26 | sing | 1.52Å | 1.54Å | |
| C24 | H37 | sing | 1.11Å | 1.10Å | |
| C25 | O4 | doub | 1.23Å | 1.24Å | |
| C26 | C27 | sing | 1.51Å | 1.52Å | |
| C26 | H38 | sing | 1.09Å | 1.10Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | H40 | sing | 1.08Å | 1.08Å | |
| C29 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | H41 | sing | 1.08Å | 1.08Å | |
| C30 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | H42 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | H43 | sing | 1.08Å | 1.08Å | |
| C32 | H44 | sing | 1.08Å | 1.08Å | |
| N1 | C25 | sing | 1.36Å | 1.37Å | |
| C7 | N2 | sing | 1.36Å | 1.36Å | |
| C9 | N3 | sing | 1.37Å | 1.36Å | |
| C23 | N4 | sing | 1.36Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 118.9° | 120.4° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.4° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| C1 | N1 | C25 | 116.3° | 126.1° |
| N1 | C2 | C3 | 114.5° | 109.9° |
| N1 | C2 | C7 | 113.8° | 110.0° |
| N1 | C2 | H4 | 106.4° | 108.2° |
| C2 | N1 | C25 | 124.1° | 113.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| C3 | C2 | C7 | 110.0° | 111.2° |
| C3 | C2 | H4 | 105.6° | 108.8° |
| C2 | C3 | C4 | 115.1° | 109.5° |
| C2 | C3 | H5 | 108.1° | 109.5° |
| C2 | C3 | H6 | 108.0° | 109.4° |
| C7 | C2 | H4 | 105.6° | 108.8° |
| C2 | C7 | O1 | 119.3° | 119.3° |
| C2 | C7 | N2 | 118.0° | 121.3° |
| C4 | C3 | H5 | 108.0° | 109.5° |
| C4 | C3 | H6 | 108.1° | 109.4° |
| C3 | C4 | C5 | 108.4° | 109.4° |
| C3 | C4 | C6 | 113.7° | 109.5° |
| C3 | C4 | H7 | 108.2° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| C5 | C4 | C6 | 109.8° | 109.4° |
| C5 | C4 | H7 | 108.3° | 109.4° |
| C4 | C5 | H8 | 109.5° | 109.4° |
| C4 | C5 | H9 | 109.4° | 109.4° |
| C4 | C5 | H10 | 109.5° | 109.5° |
| C6 | C4 | H7 | 108.3° | 109.5° |
| C4 | C6 | H11 | 109.5° | 109.4° |
| C4 | C6 | H12 | 109.5° | 109.5° |
| C4 | C6 | H13 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H10 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.4° |
| H11 | C6 | H13 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| O1 | C7 | N2 | 122.6° | 119.4° |
| C8 | N2 | H14 | 119.7° | 120.8° |
| N2 | C8 | C9 | 110.2° | 106.7° |
| N2 | C8 | C10 | 112.0° | 109.3° |
| N2 | C8 | H15 | 108.4° | 109.4° |
| C8 | N2 | C7 | 120.6° | 114.8° |
| H14 | N2 | C7 | 119.7° | 124.5° |
| C9 | C8 | C10 | 111.0° | 109.8° |
| C9 | C8 | H15 | 107.6° | 111.2° |
| C8 | C9 | O2 | 119.9° | 119.0° |
| C8 | C9 | N3 | 118.7° | 120.4° |
| C10 | C8 | H15 | 107.5° | 110.4° |
| C8 | C10 | C11 | 111.2° | 109.5° |
| C8 | C10 | H16 | 109.1° | 109.5° |
| C8 | C10 | H17 | 109.0° | 109.5° |
| O2 | C9 | N3 | 121.4° | 120.6° |
| C11 | C10 | H16 | 109.0° | 109.5° |
| C11 | C10 | H17 | 109.0° | 109.5° |
| C10 | C11 | C12 | 120.7° | 120.0° |
| C10 | C11 | C13 | 120.9° | 120.0° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| C12 | C11 | C13 | 118.3° | 120.0° |
| C11 | C12 | C14 | 120.1° | 120.0° |
| C11 | C12 | H18 | 120.0° | 120.0° |
| C11 | C13 | C15 | 121.5° | 120.0° |
| C11 | C13 | H19 | 119.3° | 120.0° |
| C14 | C12 | H18 | 119.9° | 120.0° |
| C12 | C14 | C16 | 120.5° | 120.0° |
| C12 | C14 | H20 | 119.7° | 119.9° |
| C15 | C13 | H19 | 119.2° | 120.0° |
| C13 | C15 | C16 | 119.9° | 120.0° |
| C13 | C15 | H21 | 120.1° | 120.0° |
| C16 | C14 | H20 | 119.7° | 120.1° |
| C14 | C16 | C15 | 119.5° | 120.0° |
| C14 | C16 | H22 | 120.2° | 120.0° |
| C16 | C15 | H21 | 120.0° | 120.1° |
| C15 | C16 | H22 | 120.2° | 120.0° |
| C17 | N3 | C18 | 118.8° | 122.4° |
| N3 | C17 | H23 | 109.5° | 109.5° |
| N3 | C17 | H24 | 109.5° | 109.5° |
| N3 | C17 | H25 | 109.4° | 109.5° |
| C17 | N3 | C9 | 115.8° | 125.5° |
| N3 | C18 | C19 | 113.4° | 111.1° |
| N3 | C18 | C23 | 109.0° | 106.3° |
| N3 | C18 | H26 | 108.3° | 108.4° |
| C18 | N3 | C9 | 122.9° | 112.1° |
| H23 | C17 | H24 | 109.4° | 109.5° |
| H23 | C17 | H25 | 109.5° | 109.5° |
| H24 | C17 | H25 | 109.5° | 109.4° |
| C19 | C18 | C23 | 111.1° | 113.1° |
| C19 | C18 | H26 | 107.5° | 109.0° |
| C18 | C19 | C20 | 114.2° | 109.5° |
| C18 | C19 | H27 | 108.3° | 109.5° |
| C18 | C19 | H28 | 108.3° | 109.5° |
| C23 | C18 | H26 | 107.4° | 108.9° |
| C18 | C23 | O3 | 122.0° | 117.2° |
| C18 | C23 | N4 | 115.7° | 121.7° |
| C20 | C19 | H27 | 108.3° | 109.4° |
| C20 | C19 | H28 | 108.3° | 109.5° |
| C19 | C20 | C21 | 109.2° | 109.5° |
| C19 | C20 | C22 | 111.7° | 109.4° |
| C19 | C20 | H29 | 108.3° | 109.5° |
| H27 | C19 | H28 | 109.5° | 109.5° |
| C21 | C20 | C22 | 110.9° | 109.5° |
| C21 | C20 | H29 | 108.4° | 109.5° |
| C20 | C21 | H30 | 109.5° | 109.4° |
| C20 | C21 | H31 | 109.5° | 109.5° |
| C20 | C21 | H32 | 109.5° | 109.4° |
| C22 | C20 | H29 | 108.3° | 109.4° |
| C20 | C22 | H33 | 109.5° | 109.5° |
| C20 | C22 | H34 | 109.5° | 109.4° |
| C20 | C22 | H35 | 109.5° | 109.4° |
| H30 | C21 | H31 | 109.5° | 109.5° |
| H30 | C21 | H32 | 109.5° | 109.5° |
| H31 | C21 | H32 | 109.5° | 109.5° |
| H33 | C22 | H34 | 109.5° | 109.5° |
| H33 | C22 | H35 | 109.5° | 109.5° |
| H34 | C22 | H35 | 109.5° | 109.5° |
| O3 | C23 | N4 | 122.3° | 121.1° |
| C24 | N4 | H36 | 120.7° | 119.2° |
| N4 | C24 | C25 | 113.0° | 107.4° |
| N4 | C24 | C26 | 112.0° | 110.3° |
| N4 | C24 | H37 | 106.9° | 107.1° |
| C24 | N4 | C23 | 118.6° | 117.1° |
| H36 | N4 | C23 | 120.7° | 123.7° |
| C25 | C24 | C26 | 112.3° | 114.7° |
| C25 | C24 | H37 | 105.9° | 108.5° |
| C24 | C25 | O4 | 118.1° | 117.1° |
| C24 | C25 | N1 | 121.6° | 125.2° |
| C26 | C24 | H37 | 106.1° | 108.5° |
| C24 | C26 | C27 | 115.4° | 109.5° |
| C24 | C26 | H38 | 108.0° | 109.4° |
| C24 | C26 | H39 | 108.0° | 109.4° |
| O4 | C25 | N1 | 120.3° | 117.6° |
| C27 | C26 | H38 | 108.0° | 109.5° |
| C27 | C26 | H39 | 108.0° | 109.5° |
| C26 | C27 | C28 | 117.6° | 120.0° |
| C26 | C27 | C29 | 123.9° | 120.0° |
| H38 | C26 | H39 | 109.4° | 109.5° |
| C28 | C27 | C29 | 118.5° | 120.0° |
| C27 | C28 | C30 | 120.7° | 120.0° |
| C27 | C28 | H40 | 119.7° | 120.0° |
| C27 | C29 | C31 | 120.4° | 120.0° |
| C27 | C29 | H41 | 119.8° | 120.0° |
| C30 | C28 | H40 | 119.7° | 120.0° |
| C28 | C30 | C32 | 120.5° | 120.0° |
| C28 | C30 | H42 | 119.7° | 120.0° |
| C31 | C29 | H41 | 119.8° | 120.0° |
| C29 | C31 | C32 | 120.9° | 120.0° |
| C29 | C31 | H43 | 119.5° | 120.0° |
| C32 | C30 | H42 | 119.8° | 120.0° |
| C30 | C32 | C31 | 119.1° | 120.0° |
| C30 | C32 | H44 | 120.5° | 120.1° |
| C32 | C31 | H43 | 119.6° | 120.0° |
| C31 | C32 | H44 | 120.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C25 | 170.4° | 179.7° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.1° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | C3 | 43.3° | 69.9° |
| C1 | N1 | C2 | C7 | 84.5° | 167.4° |
| C1 | N1 | C2 | H4 | 159.6° | 48.8° |
| C1 | N1 | C25 | C24 | 172.4° | 45.9° |
| C1 | N1 | C25 | O4 | 6.0° | 130.8° |
| C2 | N1 | C1 | H1 | 180.0° | 84.9° |
| C2 | N1 | C1 | H2 | 60.0° | 155.2° |
| C2 | N1 | C1 | H3 | 60.0° | 35.2° |
| N1 | C2 | C3 | C7 | 129.7° | 121.9° |
| N1 | C2 | C3 | H4 | 116.8° | 118.2° |
| N1 | C2 | C7 | H4 | 116.4° | 118.3° |
| N1 | C2 | C3 | C4 | 77.6° | 174.5° |
| N1 | C2 | C3 | H5 | 43.3° | 54.4° |
| N1 | C2 | C3 | H6 | 161.6° | 65.6° |
| N1 | C2 | C7 | O1 | 172.7° | 96.4° |
| C2 | N1 | C25 | C24 | 17.0° | 134.4° |
| C2 | N1 | C25 | O4 | 164.6° | 48.9° |
| N1 | C2 | C7 | N2 | 4.6° | 85.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | N1 | C25 | 8.9° | 95.4° |
| H2 | C1 | N1 | C25 | 128.9° | 24.5° |
| H3 | C1 | N1 | C25 | 111.1° | 144.5° |
| C3 | C2 | C7 | H4 | 113.5° | 119.8° |
| C2 | C3 | C4 | H5 | 120.8° | 120.1° |
| C2 | C3 | C4 | H6 | 120.8° | 119.9° |
| C2 | C3 | H5 | H6 | 117.4° | 120.0° |
| C2 | C3 | C4 | C5 | 164.1° | 65.6° |
| C2 | C3 | C4 | C6 | 73.4° | 174.4° |
| C2 | C3 | C4 | H7 | 46.9° | 54.3° |
| C3 | C2 | C7 | O1 | 57.2° | 141.7° |
| C3 | C2 | N1 | C25 | 127.1° | 109.9° |
| C3 | C2 | C7 | N2 | 125.5° | 36.8° |
| C7 | C2 | C3 | C4 | 152.7° | 63.6° |
| C7 | C2 | C3 | H5 | 86.4° | 176.4° |
| C7 | C2 | C3 | H6 | 31.9° | 56.4° |
| C2 | C7 | O1 | N2 | 177.2° | 178.5° |
| C2 | C7 | N2 | C8 | 176.9° | 176.5° |
| C2 | C7 | N2 | H14 | 3.0° | 3.5° |
| C7 | C2 | N1 | C25 | 105.1° | 12.8° |
| H4 | C2 | C3 | C4 | 39.2° | 56.2° |
| H4 | C2 | C3 | H5 | 160.0° | 63.8° |
| H4 | C2 | C3 | H6 | 81.6° | 176.2° |
| H4 | C2 | C7 | O1 | 56.3° | 21.9° |
| H4 | C2 | N1 | C25 | 10.8° | 131.5° |
| H4 | C2 | C7 | N2 | 121.0° | 156.6° |
| C4 | C3 | H5 | H6 | 117.4° | 120.0° |
| C3 | C4 | C5 | C6 | 124.8° | 120.0° |
| C3 | C4 | C5 | H7 | 117.1° | 120.0° |
| C3 | C4 | C6 | H7 | 120.2° | 120.1° |
| C3 | C4 | C5 | H8 | 180.0° | 174.8° |
| C3 | C4 | C5 | H9 | 60.0° | 65.2° |
| C3 | C4 | C5 | H10 | 60.0° | 54.8° |
| C3 | C4 | C6 | H11 | 180.0° | 60.1° |
| C3 | C4 | C6 | H12 | 60.0° | 180.0° |
| C3 | C4 | C6 | H13 | 60.0° | 59.9° |
| H5 | C3 | C4 | C5 | 75.0° | 54.4° |
| H5 | C3 | C4 | C6 | 47.4° | 65.5° |
| H5 | C3 | C4 | H7 | 167.7° | 174.4° |
| H6 | C3 | C4 | C5 | 43.3° | 174.4° |
| H6 | C3 | C4 | C6 | 165.7° | 54.5° |
| H6 | C3 | C4 | H7 | 73.9° | 65.6° |
| C5 | C4 | C6 | H7 | 118.1° | 120.0° |
| C4 | C5 | H8 | H9 | 120.0° | 119.9° |
| C4 | C5 | H8 | H10 | 120.0° | 120.0° |
| C4 | C5 | H9 | H10 | 120.0° | 120.0° |
| C5 | C4 | C6 | H11 | 58.3° | 180.0° |
| C5 | C4 | C6 | H12 | 178.3° | 60.1° |
| C5 | C4 | C6 | H13 | 61.7° | 60.0° |
| C6 | C4 | C5 | H8 | 55.2° | 54.8° |
| C6 | C4 | C5 | H9 | 64.8° | 174.8° |
| C6 | C4 | C5 | H10 | 175.2° | 65.2° |
| C4 | C6 | H11 | H12 | 120.0° | 120.0° |
| C4 | C6 | H11 | H13 | 120.0° | 120.0° |
| C4 | C6 | H12 | H13 | 120.0° | 120.1° |
| H7 | C4 | C5 | H8 | 62.9° | 65.2° |
| H7 | C4 | C5 | H9 | 177.1° | 54.7° |
| H7 | C4 | C5 | H10 | 57.2° | 174.8° |
| H7 | C4 | C6 | H11 | 59.8° | 60.0° |
| H7 | C4 | C6 | H12 | 60.2° | 59.9° |
| H7 | C4 | C6 | H13 | 179.8° | 180.0° |
| H8 | C5 | H9 | H10 | 120.0° | 120.1° |
| H11 | C6 | H12 | H13 | 120.0° | 120.0° |
| O1 | C7 | N2 | C8 | 0.3° | 5.0° |
| O1 | C7 | N2 | H14 | 179.7° | 174.9° |
| C8 | N2 | H14 | C7 | 180.0° | 179.9° |
| N2 | C8 | C9 | C10 | 124.6° | 118.3° |
| N2 | C8 | C9 | H15 | 118.0° | 119.2° |
| N2 | C8 | C10 | H15 | 119.0° | 120.4° |
| N2 | C8 | C9 | O2 | 115.3° | 55.5° |
| N2 | C8 | C10 | C11 | 53.0° | 65.0° |
| N2 | C8 | C10 | H16 | 67.3° | 55.0° |
| N2 | C8 | C10 | H17 | 173.2° | 175.0° |
| N2 | C8 | C9 | N3 | 66.2° | 126.0° |
| H14 | N2 | C8 | C9 | 42.0° | 107.3° |
| H14 | N2 | C8 | C10 | 82.1° | 11.3° |
| H14 | N2 | C8 | H15 | 159.5° | 132.3° |
| C9 | C8 | C10 | H15 | 117.4° | 122.9° |
| C8 | C9 | O2 | N3 | 178.5° | 178.5° |
| C9 | C8 | C10 | C11 | 176.6° | 178.3° |
| C9 | C8 | C10 | H16 | 56.3° | 61.7° |
| C9 | C8 | C10 | H17 | 63.2° | 58.3° |
| C8 | C9 | N3 | C17 | 173.7° | 32.7° |
| C8 | C9 | N3 | C18 | 11.7° | 144.9° |
| C9 | C8 | N2 | C7 | 138.0° | 72.7° |
| C10 | C8 | C9 | O2 | 9.3° | 62.8° |
| C8 | C10 | C11 | H16 | 120.3° | 120.0° |
| C8 | C10 | C11 | H17 | 120.2° | 120.0° |
| C8 | C10 | H16 | H17 | 119.2° | 120.0° |
| C8 | C10 | C11 | C12 | 88.8° | 90.0° |
| C8 | C10 | C11 | C13 | 87.9° | 90.3° |
| C10 | C8 | N2 | C7 | 97.9° | 168.6° |
| C10 | C8 | C9 | N3 | 169.2° | 115.7° |
| H15 | C8 | C9 | O2 | 126.7° | 174.8° |
| H15 | C8 | C10 | C11 | 66.0° | 55.4° |
| H15 | C8 | C10 | H16 | 173.7° | 175.4° |
| H15 | C8 | C10 | H17 | 54.2° | 64.6° |
| H15 | C8 | N2 | C7 | 20.5° | 47.7° |
| H15 | C8 | C9 | N3 | 51.9° | 6.8° |
| O2 | C9 | N3 | C17 | 7.8° | 145.8° |
| O2 | C9 | N3 | C18 | 169.8° | 36.6° |
| C11 | C10 | H16 | H17 | 119.2° | 120.0° |
| C10 | C11 | C12 | C13 | 176.8° | 179.7° |
| C10 | C11 | C12 | C14 | 176.0° | 180.0° |
| C10 | C11 | C12 | H18 | 4.0° | 0.0° |
| C10 | C11 | C13 | C15 | 175.2° | 180.0° |
| C10 | C11 | C13 | H19 | 4.8° | 0.1° |
| H16 | C10 | C11 | C12 | 150.9° | 30.0° |
| H16 | C10 | C11 | C13 | 32.4° | 149.7° |
| H17 | C10 | C11 | C12 | 31.4° | 150.0° |
| H17 | C10 | C11 | C13 | 151.9° | 29.7° |
| C11 | C12 | C14 | H18 | 180.0° | 179.9° |
| C12 | C11 | C13 | C15 | 1.6° | 0.3° |
| C12 | C11 | C13 | H19 | 178.4° | 179.7° |
| C11 | C12 | C14 | C16 | 0.2° | 0.1° |
| C11 | C12 | C14 | H20 | 179.8° | 179.9° |
| C13 | C11 | C12 | C14 | 0.9° | 0.3° |
| C13 | C11 | C12 | H18 | 179.1° | 179.8° |
| C11 | C13 | C15 | H19 | 180.0° | 179.9° |
| C11 | C13 | C15 | C16 | 1.2° | 0.0° |
| C11 | C13 | C15 | H21 | 178.7° | 180.0° |
| C12 | C14 | C16 | H20 | 180.0° | 180.0° |
| C12 | C14 | C16 | C15 | 0.6° | 0.2° |
| C12 | C14 | C16 | H22 | 179.4° | 179.9° |
| H18 | C12 | C14 | C16 | 179.7° | 180.0° |
| H18 | C12 | C14 | H20 | 0.2° | 0.0° |
| C13 | C15 | C16 | C14 | 0.1° | 0.2° |
| C13 | C15 | C16 | H21 | 180.0° | 180.0° |
| C13 | C15 | C16 | H22 | 179.9° | 179.9° |
| H19 | C13 | C15 | C16 | 178.8° | 179.9° |
| H19 | C13 | C15 | H21 | 1.2° | 0.0° |
| C14 | C16 | C15 | H22 | 180.0° | 179.9° |
| C14 | C16 | C15 | H21 | 179.9° | 179.7° |
| H20 | C14 | C16 | C15 | 179.4° | 179.8° |
| H20 | C14 | C16 | H22 | 0.6° | 0.1° |
| H21 | C15 | C16 | H22 | 0.1° | 0.1° |
| C17 | N3 | C18 | C9 | 161.4° | 177.7° |
| N3 | C17 | H23 | H24 | 120.0° | 120.0° |
| N3 | C17 | H23 | H25 | 120.0° | 120.0° |
| N3 | C17 | H24 | H25 | 120.0° | 120.0° |
| C17 | N3 | C18 | C19 | 45.8° | 97.4° |
| C17 | N3 | C18 | C23 | 78.5° | 139.2° |
| C17 | N3 | C18 | H26 | 165.0° | 22.3° |
| C18 | N3 | C17 | H23 | 180.0° | 177.3° |
| C18 | N3 | C17 | H24 | 60.0° | 62.7° |
| C18 | N3 | C17 | H25 | 60.0° | 57.3° |
| N3 | C18 | C19 | C23 | 123.1° | 119.4° |
| N3 | C18 | C19 | H26 | 119.6° | 119.4° |
| N3 | C18 | C23 | H26 | 117.1° | 116.6° |
| N3 | C18 | C19 | C20 | 53.5° | 65.0° |
| N3 | C18 | C19 | H27 | 67.2° | 55.0° |
| N3 | C18 | C19 | H28 | 174.2° | 175.0° |
| N3 | C18 | C23 | O3 | 16.3° | 75.3° |
| N3 | C18 | C23 | N4 | 162.1° | 105.0° |
| H23 | C17 | H24 | H25 | 120.0° | 120.0° |
| H23 | C17 | N3 | C9 | 17.3° | 0.0° |
| H24 | C17 | N3 | C9 | 102.7° | 120.0° |
| H25 | C17 | N3 | C9 | 137.3° | 120.0° |
| C19 | C18 | C23 | H26 | 117.3° | 121.3° |
| C18 | C19 | C20 | H27 | 120.7° | 120.0° |
| C18 | C19 | C20 | H28 | 120.7° | 120.0° |
| C18 | C19 | H27 | H28 | 117.8° | 120.1° |
| C18 | C19 | C20 | C21 | 177.3° | 175.0° |
| C18 | C19 | C20 | C22 | 54.2° | 65.0° |
| C18 | C19 | C20 | H29 | 64.9° | 54.9° |
| C19 | C18 | C23 | O3 | 109.3° | 162.6° |
| C19 | C18 | N3 | C9 | 152.7° | 84.9° |
| C19 | C18 | C23 | N4 | 72.2° | 17.1° |
| C23 | C18 | C19 | C20 | 176.6° | 175.6° |
| C23 | C18 | C19 | H27 | 55.9° | 64.4° |
| C23 | C18 | C19 | H28 | 62.7° | 55.6° |
| C18 | C23 | O3 | N4 | 178.4° | 179.7° |
| C18 | C23 | N4 | C24 | 176.2° | 171.9° |
| C18 | C23 | N4 | H36 | 3.8° | 7.7° |
| C23 | C18 | N3 | C9 | 82.9° | 38.5° |
| H26 | C18 | C19 | C20 | 66.1° | 54.4° |
| H26 | C18 | C19 | H27 | 173.1° | 174.4° |
| H26 | C18 | C19 | H28 | 54.6° | 65.6° |
| H26 | C18 | C23 | O3 | 133.4° | 41.3° |
| H26 | C18 | N3 | C9 | 33.6° | 155.4° |
| H26 | C18 | C23 | N4 | 45.1° | 138.4° |
| C20 | C19 | H27 | H28 | 117.9° | 120.0° |
| C19 | C20 | C21 | C22 | 123.6° | 120.0° |
| C19 | C20 | C21 | H29 | 117.7° | 120.1° |
| C19 | C20 | C22 | H29 | 119.1° | 120.0° |
| C19 | C20 | C21 | H30 | 180.0° | 60.0° |
| C19 | C20 | C21 | H31 | 60.0° | 180.0° |
| C19 | C20 | C21 | H32 | 60.0° | 60.0° |
| C19 | C20 | C22 | H33 | 180.0° | 60.0° |
| C19 | C20 | C22 | H34 | 60.0° | 180.0° |
| C19 | C20 | C22 | H35 | 60.0° | 60.1° |
| H27 | C19 | C20 | C21 | 62.0° | 55.0° |
| H27 | C19 | C20 | C22 | 174.9° | 175.0° |
| H27 | C19 | C20 | H29 | 55.8° | 65.1° |
| H28 | C19 | C20 | C21 | 56.6° | 65.0° |
| H28 | C19 | C20 | C22 | 66.5° | 55.0° |
| H28 | C19 | C20 | H29 | 174.4° | 175.0° |
| C21 | C20 | C22 | H29 | 118.7° | 120.0° |
| C20 | C21 | H30 | H31 | 120.0° | 120.0° |
| C20 | C21 | H30 | H32 | 120.0° | 120.0° |
| C20 | C21 | H31 | H32 | 120.0° | 120.0° |
| C21 | C20 | C22 | H33 | 57.8° | 180.0° |
| C21 | C20 | C22 | H34 | 62.1° | 60.0° |
| C21 | C20 | C22 | H35 | 177.9° | 60.0° |
| C22 | C20 | C21 | H30 | 56.4° | 60.0° |
| C22 | C20 | C21 | H31 | 176.4° | 60.0° |
| C22 | C20 | C21 | H32 | 63.6° | 180.0° |
| C20 | C22 | H33 | H34 | 120.0° | 120.0° |
| C20 | C22 | H33 | H35 | 120.0° | 120.0° |
| C20 | C22 | H34 | H35 | 120.0° | 119.9° |
| H29 | C20 | C21 | H30 | 62.3° | 180.0° |
| H29 | C20 | C21 | H31 | 57.7° | 60.0° |
| H29 | C20 | C21 | H32 | 177.7° | 60.1° |
| H29 | C20 | C22 | H33 | 60.9° | 60.0° |
| H29 | C20 | C22 | H34 | 179.1° | 60.0° |
| H29 | C20 | C22 | H35 | 59.1° | 179.9° |
| H30 | C21 | H31 | H32 | 120.0° | 120.0° |
| H33 | C22 | H34 | H35 | 120.0° | 120.1° |
| O3 | C23 | N4 | C24 | 2.2° | 8.4° |
| O3 | C23 | N4 | H36 | 177.8° | 171.9° |
| C24 | N4 | H36 | C23 | 180.0° | 179.6° |
| N4 | C24 | C25 | C26 | 127.9° | 123.1° |
| N4 | C24 | C25 | H37 | 116.7° | 115.4° |
| N4 | C24 | C26 | H37 | 116.3° | 117.0° |
| N4 | C24 | C25 | O4 | 137.3° | 45.7° |
| N4 | C24 | C26 | C27 | 62.8° | 64.9° |
| N4 | C24 | C26 | H38 | 176.3° | 175.1° |
| N4 | C24 | C26 | H39 | 58.1° | 55.1° |
| N4 | C24 | C25 | N1 | 41.2° | 137.6° |
| H36 | N4 | C24 | C25 | 121.5° | 115.0° |
| H36 | N4 | C24 | C26 | 6.6° | 119.3° |
| H36 | N4 | C24 | H37 | 122.4° | 1.4° |
| C25 | C24 | C26 | H37 | 115.2° | 121.5° |
| C24 | C25 | O4 | N1 | 178.5° | 176.9° |
| C25 | C24 | C26 | C27 | 168.8° | 173.6° |
| C25 | C24 | C26 | H38 | 47.9° | 53.6° |
| C25 | C24 | C26 | H39 | 70.4° | 66.4° |
| C25 | C24 | N4 | C23 | 58.5° | 64.7° |
| C26 | C24 | C25 | O4 | 94.8° | 168.8° |
| C24 | C26 | C27 | H38 | 120.9° | 120.0° |
| C24 | C26 | C27 | H39 | 120.9° | 120.0° |
| C24 | C26 | H38 | H39 | 117.3° | 120.0° |
| C24 | C26 | C27 | C28 | 167.0° | 90.0° |
| C24 | C26 | C27 | C29 | 15.2° | 90.2° |
| C26 | C24 | C25 | N1 | 86.8° | 14.5° |
| C26 | C24 | N4 | C23 | 173.4° | 61.0° |
| H37 | C24 | C25 | O4 | 20.5° | 69.7° |
| H37 | C24 | C26 | C27 | 53.5° | 52.1° |
| H37 | C24 | C26 | H38 | 67.4° | 67.9° |
| H37 | C24 | C26 | H39 | 174.4° | 172.1° |
| H37 | C24 | C25 | N1 | 157.9° | 107.0° |
| H37 | C24 | N4 | C23 | 57.6° | 178.9° |
| C27 | C26 | H38 | H39 | 117.3° | 120.0° |
| C26 | C27 | C28 | C29 | 177.9° | 179.8° |
| C26 | C27 | C28 | C30 | 176.8° | 180.0° |
| C26 | C27 | C28 | H40 | 3.2° | 0.0° |
| C26 | C27 | C29 | C31 | 178.3° | 180.0° |
| C26 | C27 | C29 | H41 | 1.7° | 0.0° |
| H38 | C26 | C27 | C28 | 72.1° | 30.0° |
| H38 | C26 | C27 | C29 | 105.7° | 149.8° |
| H39 | C26 | C27 | C28 | 46.1° | 150.0° |
| H39 | C26 | C27 | C29 | 136.1° | 29.7° |
| C27 | C28 | C30 | H40 | 180.0° | 179.9° |
| C28 | C27 | C29 | C31 | 0.5° | 0.3° |
| C28 | C27 | C29 | H41 | 179.4° | 179.8° |
| C27 | C28 | C30 | C32 | 2.0° | 0.0° |
| C27 | C28 | C30 | H42 | 178.0° | 180.0° |
| C29 | C27 | C28 | C30 | 1.1° | 0.2° |
| C29 | C27 | C28 | H40 | 178.9° | 179.7° |
| C27 | C29 | C31 | H41 | 180.0° | 180.0° |
| C27 | C29 | C31 | C32 | 1.3° | 0.0° |
| C27 | C29 | C31 | H43 | 178.7° | 180.0° |
| C28 | C30 | C32 | H42 | 180.0° | 180.0° |
| C28 | C30 | C32 | C31 | 1.2° | 0.2° |
| C28 | C30 | C32 | H44 | 178.8° | 180.0° |
| H40 | C28 | C30 | C32 | 178.0° | 180.0° |
| H40 | C28 | C30 | H42 | 2.0° | 0.1° |
| C29 | C31 | C32 | C30 | 0.4° | 0.2° |
| C29 | C31 | C32 | H43 | 180.0° | 179.9° |
| C29 | C31 | C32 | H44 | 179.6° | 180.0° |
| H41 | C29 | C31 | C32 | 178.7° | 180.0° |
| H41 | C29 | C31 | H43 | 1.4° | 0.0° |
| C30 | C32 | C31 | H44 | 180.0° | 179.8° |
| C30 | C32 | C31 | H43 | 179.5° | 179.7° |
| H42 | C30 | C32 | C31 | 178.8° | 179.8° |
| H42 | C30 | C32 | H44 | 1.3° | 0.0° |
| H43 | C31 | C32 | H44 | 0.4° | 0.1° |
