PRD_002132
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| 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 | 1.52Å | |
| C2 | C4 | sing | 1.51Å | 1.52Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C5 | sing | 1.46Å | 1.46Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | O2 | doub | 1.21Å | 1.22Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C9 | sing | 1.53Å | 1.51Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C10 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | N3 | sing | 1.47Å | 1.47Å | |
| C12 | O4 | doub | 1.21Å | 1.23Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | N4 | sing | 1.47Å | 1.51Å | |
| C14 | N3 | sing | 1.47Å | 1.47Å | |
| C15 | C17 | sing | 1.50Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C19 | sing | 1.51Å | 1.50Å | |
| C17 | O3 | doub | 1.22Å | 1.23Å | |
| N4 | C18 | sing | 1.35Å | 1.34Å | Aromatic |
| N4 | N6 | sing | 1.29Å | 1.35Å | Aromatic |
| C18 | C19 | doub | 1.35Å | 1.37Å | Aromatic |
| C19 | N5 | sing | 1.34Å | 1.36Å | Aromatic |
| N5 | N6 | doub | 1.28Å | 1.31Å | Aromatic |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.08Å | 1.08Å | |
| N7 | C20 | sing | 1.48Å | 1.46Å | |
| N7 | H29 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | C22 | sing | 1.53Å | 1.54Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | O5 | doub | 1.21Å | 1.23Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | H33 | sing | 1.08Å | 1.08Å | |
| C25 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | H34 | sing | 1.08Å | 1.08Å | |
| C26 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | H35 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | H36 | sing | 1.08Å | 1.08Å | |
| C28 | H37 | sing | 1.08Å | 1.08Å | |
| O6 | C29 | doub | 1.21Å | 1.20Å | |
| C30 | C29 | sing | 1.51Å | 1.52Å | |
| C29 | O7 | sing | 1.34Å | 1.29Å | |
| N8 | C30 | sing | 1.48Å | 1.46Å | |
| N8 | H38 | sing | 0.97Å | 1.00Å | |
| O7 | H39 | sing | 0.97Å | 0.95Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.51Å | 1.51Å | |
| C31 | H41 | sing | 1.09Å | 1.10Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| C34 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C33 | doub | 1.39Å | 1.39Å | Aromatic |
| C33 | C37 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | N9 | sing | 1.39Å | 1.42Å | |
| N9 | H43 | sing | 0.98Å | 1.00Å | |
| C34 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | H44 | sing | 1.08Å | 1.08Å | |
| C35 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | H45 | sing | 1.08Å | 1.08Å | |
| C36 | H46 | sing | 1.08Å | 1.08Å | |
| C37 | H47 | sing | 1.08Å | 1.08Å | |
| C4 | N2 | sing | 1.35Å | 1.34Å | |
| C6 | N3 | sing | 1.35Å | 1.35Å | |
| C12 | N7 | sing | 1.37Å | 1.33Å | |
| C17 | N9 | sing | 1.34Å | 1.36Å | |
| C21 | N8 | sing | 1.36Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 116.9° | 111.0° |
| C1 | N1 | H1 | 107.6° | 111.0° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H4 | 109.5° | 109.5° |
| C2 | N1 | H1 | 107.6° | 111.0° |
| N1 | C2 | C3 | 109.8° | 109.4° |
| N1 | C2 | C4 | 108.9° | 109.5° |
| N1 | C2 | H5 | 109.9° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H4 | 109.4° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| C3 | C2 | C4 | 109.9° | 109.5° |
| C3 | C2 | H5 | 109.2° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H8 | 109.5° | 109.5° |
| C4 | C2 | H5 | 109.1° | 109.5° |
| C2 | C4 | O1 | 120.5° | 120.0° |
| C2 | C4 | N2 | 116.7° | 120.0° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H8 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| O1 | C4 | N2 | 122.7° | 120.0° |
| C5 | N2 | H9 | 120.4° | 120.0° |
| N2 | C5 | C6 | 107.9° | 109.5° |
| N2 | C5 | C7 | 113.3° | 109.5° |
| N2 | C5 | H10 | 108.4° | 109.5° |
| C5 | N2 | C4 | 119.2° | 120.0° |
| H9 | N2 | C4 | 120.4° | 120.0° |
| C6 | C5 | C7 | 112.2° | 109.4° |
| C6 | C5 | H10 | 107.5° | 109.5° |
| C5 | C6 | O2 | 119.9° | 120.0° |
| C5 | C6 | N3 | 118.5° | 120.0° |
| C7 | C5 | H10 | 107.4° | 109.5° |
| C5 | C7 | C8 | 111.4° | 109.5° |
| C5 | C7 | C9 | 112.2° | 109.5° |
| C5 | C7 | H11 | 107.4° | 109.5° |
| O2 | C6 | N3 | 121.6° | 120.0° |
| C8 | C7 | C9 | 110.4° | 109.5° |
| C8 | C7 | H11 | 107.4° | 109.5° |
| C7 | C8 | H12 | 109.5° | 109.5° |
| C7 | C8 | H13 | 109.4° | 109.5° |
| C7 | C8 | H14 | 109.5° | 109.4° |
| C9 | C7 | H11 | 107.8° | 109.5° |
| C7 | C9 | H15 | 109.5° | 109.4° |
| C7 | C9 | H16 | 109.5° | 109.5° |
| C7 | C9 | H17 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| H15 | C9 | H17 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| C11 | C10 | C13 | 108.4° | 105.7° |
| C10 | C11 | C12 | 111.3° | 109.1° |
| C10 | C11 | N3 | 103.3° | 108.3° |
| C11 | C10 | H18 | 109.7° | 110.4° |
| C11 | C10 | H19 | 109.7° | 109.9° |
| C10 | C11 | H20 | 110.8° | 109.8° |
| C10 | C13 | C14 | 103.5° | 106.2° |
| C10 | C13 | N4 | 114.1° | 110.9° |
| C13 | C10 | H18 | 109.7° | 111.0° |
| C13 | C10 | H19 | 109.8° | 110.1° |
| C10 | C13 | H21 | 109.4° | 109.3° |
| C12 | C11 | N3 | 108.3° | 111.2° |
| C11 | C12 | O4 | 120.5° | 120.8° |
| C12 | C11 | H20 | 111.0° | 109.8° |
| C11 | C12 | N7 | 116.7° | 118.4° |
| C11 | N3 | C14 | 111.6° | 110.1° |
| N3 | C11 | H20 | 111.9° | 108.7° |
| C11 | N3 | C6 | 119.3° | 125.2° |
| O4 | C12 | N7 | 122.8° | 120.8° |
| C14 | C13 | N4 | 110.8° | 109.9° |
| C13 | C14 | N3 | 103.9° | 107.6° |
| C14 | C13 | H21 | 109.3° | 110.3° |
| C13 | C14 | H22 | 110.8° | 110.0° |
| C13 | C14 | H23 | 110.8° | 109.9° |
| C13 | N4 | C18 | 128.8° | 126.4° |
| C13 | N4 | N6 | 120.4° | 125.5° |
| N4 | C13 | H21 | 109.5° | 110.2° |
| N3 | C14 | H22 | 110.8° | 110.0° |
| N3 | C14 | H23 | 110.9° | 109.9° |
| C14 | N3 | C6 | 129.0° | 124.7° |
| C17 | C15 | C16 | 112.2° | 108.7° |
| C15 | C17 | O3 | 120.6° | 118.0° |
| C17 | C15 | H24 | 108.8° | 109.9° |
| C17 | C15 | H25 | 108.8° | 109.8° |
| C15 | C17 | N9 | 115.4° | 124.0° |
| C15 | C16 | C19 | 107.5° | 110.0° |
| C16 | C15 | H24 | 108.7° | 109.0° |
| C16 | C15 | H25 | 108.8° | 109.6° |
| C15 | C16 | H26 | 110.0° | 109.2° |
| C15 | C16 | H27 | 110.0° | 109.4° |
| C16 | C19 | C18 | 130.9° | 126.9° |
| C16 | C19 | N5 | 120.6° | 126.5° |
| C19 | C16 | H26 | 110.0° | 109.3° |
| C19 | C16 | H27 | 110.0° | 109.4° |
| O3 | C17 | N9 | 124.0° | 118.0° |
| C18 | N4 | N6 | 110.7° | 108.1° |
| N4 | C18 | C19 | 105.1° | 106.2° |
| N4 | C18 | H28 | 127.4° | 127.4° |
| N4 | N6 | N5 | 106.9° | 110.3° |
| C18 | C19 | N5 | 108.0° | 106.6° |
| C19 | C18 | H28 | 127.5° | 126.4° |
| C19 | N5 | N6 | 109.3° | 108.8° |
| H18 | C10 | H19 | 109.5° | 109.7° |
| H22 | C14 | H23 | 109.5° | 109.4° |
| H24 | C15 | H25 | 109.5° | 109.8° |
| H26 | C16 | H27 | 109.5° | 109.4° |
| C20 | N7 | H29 | 119.6° | 122.2° |
| N7 | C20 | C21 | 109.8° | 107.9° |
| N7 | C20 | C22 | 111.5° | 109.6° |
| N7 | C20 | H30 | 107.6° | 110.2° |
| C20 | N7 | C12 | 120.7° | 116.1° |
| H29 | N7 | C12 | 119.7° | 121.7° |
| C21 | C20 | C22 | 114.3° | 109.6° |
| C21 | C20 | H30 | 106.7° | 109.7° |
| C20 | C21 | O5 | 120.3° | 120.1° |
| C20 | C21 | N8 | 116.1° | 119.2° |
| C22 | C20 | H30 | 106.5° | 109.8° |
| C20 | C22 | C23 | 115.4° | 109.5° |
| C20 | C22 | H31 | 108.0° | 109.5° |
| C20 | C22 | H32 | 107.9° | 109.5° |
| O5 | C21 | N8 | 123.4° | 120.7° |
| C23 | C22 | H31 | 108.0° | 109.4° |
| C23 | C22 | H32 | 108.0° | 109.4° |
| C22 | C23 | C24 | 120.7° | 120.0° |
| C22 | C23 | C25 | 121.0° | 120.0° |
| H31 | C22 | H32 | 109.5° | 109.5° |
| C24 | C23 | C25 | 118.3° | 120.0° |
| C23 | C24 | C26 | 120.9° | 120.0° |
| C23 | C24 | H33 | 119.6° | 120.0° |
| C23 | C25 | C27 | 120.9° | 120.0° |
| C23 | C25 | H34 | 119.6° | 120.0° |
| C26 | C24 | H33 | 119.6° | 120.0° |
| C24 | C26 | C28 | 120.3° | 120.0° |
| C24 | C26 | H35 | 119.9° | 120.0° |
| C27 | C25 | H34 | 119.5° | 120.0° |
| C25 | C27 | C28 | 120.2° | 120.0° |
| C25 | C27 | H36 | 119.9° | 120.0° |
| C28 | C26 | H35 | 119.9° | 120.0° |
| C26 | C28 | C27 | 119.4° | 120.0° |
| C26 | C28 | H37 | 120.3° | 120.0° |
| C28 | C27 | H36 | 119.8° | 120.0° |
| C27 | C28 | H37 | 120.3° | 120.0° |
| O6 | C29 | C30 | 121.5° | 120.0° |
| O6 | C29 | O7 | 124.9° | 120.0° |
| C30 | C29 | O7 | 113.6° | 120.0° |
| C29 | C30 | N8 | 108.6° | 109.4° |
| C29 | C30 | C31 | 109.9° | 109.4° |
| C29 | C30 | H40 | 109.0° | 109.3° |
| C29 | O7 | H39 | 109.5° | 117.0° |
| C30 | N8 | H38 | 118.6° | 121.3° |
| N8 | C30 | C31 | 110.8° | 109.2° |
| N8 | C30 | H40 | 109.8° | 109.9° |
| C30 | N8 | C21 | 122.8° | 116.9° |
| H38 | N8 | C21 | 118.6° | 121.8° |
| C31 | C30 | H40 | 108.7° | 109.7° |
| C30 | C31 | C32 | 112.4° | 110.6° |
| C30 | C31 | H41 | 108.7° | 109.3° |
| C30 | C31 | H42 | 108.7° | 109.4° |
| C32 | C31 | H41 | 108.7° | 109.2° |
| C32 | C31 | H42 | 108.7° | 109.4° |
| C31 | C32 | C34 | 120.7° | 120.8° |
| C31 | C32 | C35 | 121.0° | 119.2° |
| H41 | C31 | H42 | 109.5° | 109.0° |
| C34 | C32 | C35 | 118.3° | 120.0° |
| C32 | C34 | C36 | 121.2° | 120.1° |
| C32 | C34 | H44 | 119.4° | 120.3° |
| C32 | C35 | C37 | 121.1° | 120.1° |
| C32 | C35 | H45 | 119.4° | 119.9° |
| C36 | C33 | C37 | 118.8° | 119.2° |
| C36 | C33 | N9 | 120.0° | 121.9° |
| C33 | C36 | C34 | 120.3° | 120.3° |
| C33 | C36 | H46 | 119.9° | 120.2° |
| C37 | C33 | N9 | 121.1° | 118.9° |
| C33 | C37 | C35 | 120.2° | 120.3° |
| C33 | C37 | H47 | 119.9° | 119.7° |
| C33 | N9 | H43 | 116.5° | 117.4° |
| C33 | N9 | C17 | 127.0° | 125.2° |
| H43 | N9 | C17 | 116.5° | 117.4° |
| C36 | C34 | H44 | 119.4° | 119.6° |
| C34 | C36 | H46 | 119.9° | 119.5° |
| C37 | C35 | H45 | 119.4° | 120.0° |
| C35 | C37 | H47 | 119.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H1 | 121.1° | 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 | 167.2° | 85.0° |
| C1 | N1 | C2 | C4 | 72.4° | 155.0° |
| C1 | N1 | C2 | H5 | 47.1° | 35.0° |
| C2 | N1 | C1 | H2 | 180.0° | 60.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| C2 | N1 | C1 | H4 | 60.0° | 180.0° |
| N1 | C2 | C3 | C4 | 119.8° | 120.0° |
| N1 | C2 | C3 | H5 | 120.6° | 120.0° |
| N1 | C2 | C4 | H5 | 120.0° | 120.0° |
| N1 | C2 | C3 | H6 | 180.0° | 60.0° |
| N1 | C2 | C3 | H7 | 60.0° | 180.0° |
| N1 | C2 | C3 | H8 | 60.0° | 59.9° |
| N1 | C2 | C4 | O1 | 22.8° | 0.0° |
| N1 | C2 | C4 | N2 | 154.9° | 180.0° |
| H1 | N1 | C1 | H2 | 58.9° | 64.0° |
| H1 | N1 | C1 | H3 | 61.1° | 176.0° |
| H1 | N1 | C1 | H4 | 178.9° | 56.1° |
| H1 | N1 | C2 | C3 | 46.1° | 39.0° |
| H1 | N1 | C2 | C4 | 166.5° | 81.0° |
| H1 | N1 | C2 | H5 | 74.0° | 159.0° |
| H2 | C1 | H3 | H4 | 119.9° | 120.0° |
| C3 | C2 | C4 | H5 | 119.7° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H8 | 120.0° | 120.0° |
| C2 | C3 | H7 | H8 | 120.0° | 120.0° |
| C3 | C2 | C4 | O1 | 97.5° | 120.0° |
| C3 | C2 | C4 | N2 | 84.8° | 60.0° |
| C4 | C2 | C3 | H6 | 60.2° | 60.0° |
| C4 | C2 | C3 | H7 | 179.8° | 60.0° |
| C4 | C2 | C3 | H8 | 59.8° | 180.0° |
| C2 | C4 | O1 | N2 | 177.5° | 179.9° |
| C2 | C4 | N2 | C5 | 179.1° | 180.0° |
| C2 | C4 | N2 | H9 | 0.9° | 0.0° |
| H5 | C2 | C3 | H6 | 59.4° | 180.0° |
| H5 | C2 | C3 | H7 | 60.6° | 60.0° |
| H5 | C2 | C3 | H8 | 179.4° | 60.0° |
| H5 | C2 | C4 | O1 | 142.8° | 120.0° |
| H5 | C2 | C4 | N2 | 34.9° | 60.0° |
| H6 | C3 | H7 | H8 | 120.0° | 120.0° |
| O1 | C4 | N2 | C5 | 1.5° | 0.0° |
| O1 | C4 | N2 | H9 | 178.5° | 180.0° |
| C5 | N2 | H9 | C4 | 180.0° | 180.0° |
| N2 | C5 | C6 | C7 | 125.5° | 120.0° |
| N2 | C5 | C6 | H10 | 116.7° | 120.1° |
| N2 | C5 | C7 | H10 | 119.6° | 120.0° |
| N2 | C5 | C6 | O2 | 36.2° | 19.0° |
| N2 | C5 | C7 | C8 | 54.0° | 66.1° |
| N2 | C5 | C7 | C9 | 70.3° | 53.8° |
| N2 | C5 | C7 | H11 | 171.4° | 173.8° |
| N2 | C5 | C6 | N3 | 143.7° | 160.9° |
| H9 | N2 | C5 | C6 | 63.5° | 25.0° |
| H9 | N2 | C5 | C7 | 61.4° | 95.0° |
| H9 | N2 | C5 | H10 | 179.6° | 145.0° |
| C6 | C5 | C7 | H10 | 117.9° | 120.0° |
| C5 | C6 | O2 | N3 | 179.8° | 179.9° |
| C6 | C5 | C7 | C8 | 176.5° | 173.9° |
| C6 | C5 | C7 | C9 | 52.2° | 66.1° |
| C6 | C5 | C7 | H11 | 66.1° | 53.9° |
| C5 | C6 | N3 | C11 | 177.0° | 175.8° |
| C5 | C6 | N3 | C14 | 0.5° | 3.8° |
| C6 | C5 | N2 | C4 | 116.6° | 155.1° |
| C7 | C5 | C6 | O2 | 89.4° | 100.9° |
| C5 | C7 | C8 | C9 | 125.3° | 120.0° |
| C5 | C7 | C8 | H11 | 117.4° | 120.0° |
| C5 | C7 | C9 | H11 | 118.0° | 120.0° |
| C5 | C7 | C8 | H12 | 180.0° | 60.0° |
| C5 | C7 | C8 | H13 | 60.0° | 180.0° |
| C5 | C7 | C8 | H14 | 60.0° | 60.0° |
| C5 | C7 | C9 | H15 | 180.0° | 60.0° |
| C5 | C7 | C9 | H16 | 60.0° | 180.0° |
| C5 | C7 | C9 | H17 | 60.0° | 60.0° |
| C7 | C5 | N2 | C4 | 118.6° | 85.0° |
| C7 | C5 | C6 | N3 | 90.8° | 79.2° |
| H10 | C5 | C6 | O2 | 152.8° | 139.1° |
| H10 | C5 | C7 | C8 | 65.6° | 53.9° |
| H10 | C5 | C7 | C9 | 170.1° | 173.9° |
| H10 | C5 | C7 | H11 | 51.8° | 66.1° |
| H10 | C5 | N2 | C4 | 0.5° | 35.0° |
| H10 | C5 | C6 | N3 | 27.0° | 40.8° |
| O2 | C6 | N3 | C11 | 3.2° | 4.1° |
| O2 | C6 | N3 | C14 | 179.7° | 176.3° |
| C8 | C7 | C9 | H11 | 117.1° | 120.0° |
| C7 | C8 | H12 | H13 | 120.0° | 120.0° |
| C7 | C8 | H12 | H14 | 120.0° | 120.0° |
| C7 | C8 | H13 | H14 | 120.0° | 120.0° |
| C8 | C7 | C9 | H15 | 55.1° | 180.0° |
| C8 | C7 | C9 | H16 | 64.9° | 60.0° |
| C8 | C7 | C9 | H17 | 175.1° | 60.0° |
| C9 | C7 | C8 | H12 | 54.7° | 60.0° |
| C9 | C7 | C8 | H13 | 174.7° | 60.0° |
| C9 | C7 | C8 | H14 | 65.3° | 180.0° |
| C7 | C9 | H15 | H16 | 120.0° | 120.0° |
| C7 | C9 | H15 | H17 | 120.0° | 120.0° |
| C7 | C9 | H16 | H17 | 120.0° | 120.0° |
| H11 | C7 | C8 | H12 | 62.6° | NaN° |
| H11 | C7 | C8 | H13 | 57.4° | 60.0° |
| H11 | C7 | C8 | H14 | 177.4° | 60.0° |
| H11 | C7 | C9 | H15 | 62.0° | 60.0° |
| H11 | C7 | C9 | H16 | 178.0° | 60.0° |
| H11 | C7 | C9 | H17 | 58.0° | 180.0° |
| H12 | C8 | H13 | H14 | 120.0° | 120.0° |
| H15 | C9 | H16 | H17 | 120.0° | 120.0° |
| C11 | C10 | C13 | H18 | 119.8° | 119.8° |
| C11 | C10 | C13 | H19 | 119.8° | 118.6° |
| C10 | C11 | C12 | N3 | 112.9° | 119.3° |
| C10 | C11 | C12 | H20 | 123.9° | 120.3° |
| C10 | C11 | N3 | H20 | 119.2° | 119.3° |
| C10 | C11 | C12 | O4 | 93.8° | 90.4° |
| C11 | C10 | C13 | C14 | 21.2° | 14.1° |
| C11 | C10 | C13 | N4 | 141.7° | 105.2° |
| C10 | C11 | N3 | C14 | 15.8° | 1.1° |
| C11 | C10 | H18 | H19 | 120.4° | 121.3° |
| C11 | C10 | C13 | H21 | 95.2° | 133.1° |
| C10 | C11 | N3 | C6 | 167.1° | 178.5° |
| C10 | C11 | C12 | N7 | 87.2° | 89.3° |
| C13 | C10 | C11 | C12 | 120.2° | 111.5° |
| C13 | C10 | C11 | N3 | 4.2° | 9.6° |
| C10 | C13 | C14 | N4 | 122.7° | 120.0° |
| C10 | C13 | C14 | H21 | 116.4° | 118.4° |
| C10 | C13 | N4 | H21 | 123.0° | 121.2° |
| C10 | C13 | C14 | N3 | 29.7° | 13.8° |
| C10 | C13 | N4 | C18 | 70.6° | 12.2° |
| C10 | C13 | N4 | N6 | 104.8° | 167.8° |
| C13 | C10 | H18 | H19 | 120.5° | 121.8° |
| C13 | C10 | C11 | H20 | 115.7° | 128.2° |
| C10 | C13 | C14 | H22 | 89.4° | 133.6° |
| C10 | C13 | C14 | H23 | 148.8° | 105.9° |
| C12 | C11 | N3 | H20 | 122.6° | 121.0° |
| C11 | C12 | O4 | N7 | 179.0° | 179.7° |
| C12 | C11 | N3 | C14 | 102.4° | 118.6° |
| C12 | C11 | C10 | H18 | 0.4° | 8.7° |
| C12 | C11 | C10 | H19 | 119.9° | 129.8° |
| C11 | C12 | N7 | C20 | 168.6° | 178.2° |
| C11 | C12 | N7 | H29 | 11.4° | 1.9° |
| C12 | C11 | N3 | C6 | 74.7° | 61.8° |
| N3 | C11 | C12 | O4 | 19.1° | 28.9° |
| C11 | N3 | C14 | C13 | 29.4° | 7.9° |
| C11 | N3 | C14 | C6 | 176.8° | 179.6° |
| N3 | C11 | C10 | H18 | 115.6° | 129.8° |
| N3 | C11 | C10 | H19 | 124.1° | 109.1° |
| C11 | N3 | C14 | H22 | 89.7° | 127.8° |
| C11 | N3 | C14 | H23 | 148.4° | 111.7° |
| N3 | C11 | C12 | N7 | 159.9° | 151.4° |
| O4 | C12 | C11 | H20 | 142.3° | 149.3° |
| O4 | C12 | N7 | C20 | 12.4° | 2.1° |
| O4 | C12 | N7 | H29 | 167.6° | 177.8° |
| C14 | C13 | N4 | H21 | 120.7° | 121.7° |
| C13 | C14 | N3 | H22 | 119.1° | 119.8° |
| C13 | C14 | N3 | H23 | 119.1° | 119.7° |
| C14 | C13 | N4 | C18 | 173.1° | 104.9° |
| C14 | C13 | N4 | N6 | 11.5° | 75.1° |
| C14 | C13 | C10 | H18 | 98.7° | 133.9° |
| C14 | C13 | C10 | H19 | 141.0° | 104.5° |
| C13 | C14 | H22 | H23 | 122.6° | 120.8° |
| C13 | C14 | N3 | C6 | 153.9° | 172.5° |
| N4 | C13 | C14 | N3 | 152.4° | 106.2° |
| C13 | N4 | C18 | N6 | 175.8° | 180.0° |
| C13 | N4 | C18 | C19 | 173.5° | 179.1° |
| C13 | N4 | N6 | N5 | 174.6° | 179.4° |
| N4 | C13 | C10 | H18 | 21.8° | 14.6° |
| N4 | C13 | C10 | H19 | 98.5° | 136.2° |
| N4 | C13 | C14 | H22 | 33.4° | 13.6° |
| N4 | C13 | C14 | H23 | 88.5° | 134.1° |
| C13 | N4 | C18 | H28 | 6.5° | 1.0° |
| C14 | N3 | C11 | H20 | 135.0° | 120.4° |
| N3 | C14 | C13 | H21 | 86.7° | 132.1° |
| N3 | C14 | H22 | H23 | 122.6° | 120.8° |
| C17 | C15 | C16 | H24 | 120.4° | 119.7° |
| C17 | C15 | C16 | H25 | 120.4° | 120.1° |
| C17 | C15 | C16 | C19 | 60.0° | 159.4° |
| C15 | C17 | O3 | N9 | 179.1° | 179.8° |
| C17 | C15 | H24 | H25 | 118.8° | 120.9° |
| C17 | C15 | C16 | H26 | 59.7° | 80.5° |
| C17 | C15 | C16 | H27 | 179.7° | 39.2° |
| C15 | C17 | N9 | C33 | 178.9° | 14.0° |
| C15 | C17 | N9 | H43 | 1.1° | 166.0° |
| C15 | C16 | C19 | H26 | 119.7° | 120.0° |
| C15 | C16 | C19 | H27 | 119.7° | 120.3° |
| C16 | C15 | C17 | O3 | 48.9° | 49.4° |
| C15 | C16 | C19 | C18 | 42.7° | 41.6° |
| C15 | C16 | C19 | N5 | 128.5° | 138.7° |
| C16 | C15 | H24 | H25 | 118.7° | 120.1° |
| C15 | C16 | H26 | H27 | 120.9° | 119.8° |
| C16 | C15 | C17 | N9 | 130.3° | 130.8° |
| C16 | C19 | C18 | N4 | 170.0° | 179.3° |
| C16 | C19 | C18 | N5 | 172.1° | 179.8° |
| C16 | C19 | N5 | N6 | 171.9° | 179.7° |
| C19 | C16 | C15 | H24 | 179.6° | 80.8° |
| C19 | C16 | C15 | H25 | 60.4° | 39.4° |
| C19 | C16 | H26 | H27 | 120.9° | 119.8° |
| C16 | C19 | C18 | H28 | 9.9° | 0.7° |
| O3 | C17 | C15 | H24 | 71.5° | 168.6° |
| O3 | C17 | C15 | H25 | 169.3° | 70.5° |
| O3 | C17 | N9 | C33 | 1.9° | 165.8° |
| O3 | C17 | N9 | H43 | 178.1° | 14.2° |
| N4 | C18 | C19 | H28 | 180.0° | 179.9° |
| N4 | C18 | C19 | N5 | 2.1° | 0.9° |
| C18 | N4 | N6 | N5 | 1.6° | 0.6° |
| C18 | N4 | C13 | H21 | 52.4° | 133.4° |
| N6 | N4 | C18 | C19 | 2.2° | 0.9° |
| N4 | N6 | N5 | C19 | 0.2° | 0.0° |
| N6 | N4 | C13 | H21 | 132.2° | 46.6° |
| N6 | N4 | C18 | H28 | 177.8° | 179.0° |
| C18 | C19 | N5 | N6 | 1.2° | 0.5° |
| C18 | C19 | C16 | H26 | 162.4° | 78.4° |
| C18 | C19 | C16 | H27 | 77.0° | 161.8° |
| N5 | C19 | C16 | H26 | 8.8° | 101.4° |
| N5 | C19 | C16 | H27 | 111.8° | 18.4° |
| N5 | C19 | C18 | H28 | 178.0° | 179.0° |
| H18 | C10 | C11 | H20 | 124.4° | 111.6° |
| H18 | C10 | C13 | H21 | 144.9° | 107.1° |
| H19 | C10 | C11 | H20 | 4.1° | 9.5° |
| H19 | C10 | C13 | H21 | 24.6° | 14.5° |
| H20 | C11 | N3 | C6 | 47.9° | 59.2° |
| H20 | C11 | C12 | N7 | 36.7° | 31.0° |
| H21 | C13 | C14 | H22 | 154.2° | 108.1° |
| H21 | C13 | C14 | H23 | 32.4° | 12.4° |
| H22 | C14 | N3 | C6 | 87.0° | 52.6° |
| H23 | C14 | N3 | C6 | 34.8° | 67.9° |
| H24 | C15 | C16 | H26 | 60.7° | 39.2° |
| H24 | C15 | C16 | H27 | 59.9° | 158.9° |
| H24 | C15 | C17 | N9 | 109.3° | 11.6° |
| H25 | C15 | C16 | H26 | 179.9° | 159.4° |
| H25 | C15 | C16 | H27 | 59.3° | 80.9° |
| H25 | C15 | C17 | N9 | 9.9° | 109.3° |
| C20 | N7 | H29 | C12 | 180.0° | 179.9° |
| N7 | C20 | C21 | C22 | 126.2° | 119.3° |
| N7 | C20 | C21 | H30 | 116.3° | 120.1° |
| N7 | C20 | C22 | H30 | 117.1° | 121.2° |
| N7 | C20 | C21 | O5 | 8.8° | 6.8° |
| N7 | C20 | C22 | C23 | 74.8° | 55.8° |
| N7 | C20 | C22 | H31 | 164.3° | 175.8° |
| N7 | C20 | C22 | H32 | 46.0° | 64.2° |
| N7 | C20 | C21 | N8 | 166.3° | 173.0° |
| H29 | N7 | C20 | C21 | 30.3° | 37.6° |
| H29 | N7 | C20 | C22 | 97.5° | 81.7° |
| H29 | N7 | C20 | H30 | 146.0° | 157.4° |
| C21 | C20 | C22 | H30 | 117.6° | 120.6° |
| C20 | C21 | O5 | N8 | 174.8° | 179.8° |
| C21 | C20 | C22 | C23 | 50.5° | 62.4° |
| C21 | C20 | C22 | H31 | 70.4° | 57.5° |
| C21 | C20 | C22 | H32 | 171.3° | 177.6° |
| C20 | C21 | N8 | C30 | 166.8° | 177.4° |
| C20 | C21 | N8 | H38 | 13.2° | 2.7° |
| C21 | C20 | N7 | C12 | 149.8° | 142.3° |
| C22 | C20 | C21 | O5 | 117.4° | 112.5° |
| C20 | C22 | C23 | H31 | 120.9° | 120.0° |
| C20 | C22 | C23 | H32 | 120.8° | 120.0° |
| C20 | C22 | H31 | H32 | 117.3° | 120.1° |
| C20 | C22 | C23 | C24 | 99.6° | 95.5° |
| C20 | C22 | C23 | C25 | 80.4° | 84.7° |
| C22 | C20 | N7 | C12 | 82.5° | 98.4° |
| C22 | C20 | C21 | N8 | 67.5° | 67.7° |
| H30 | C20 | C21 | O5 | 125.2° | 126.8° |
| H30 | C20 | C22 | C23 | 168.1° | 177.0° |
| H30 | C20 | C22 | H31 | 47.2° | 63.1° |
| H30 | C20 | C22 | H32 | 71.1° | 57.0° |
| H30 | C20 | N7 | C12 | 34.0° | 22.5° |
| H30 | C20 | C21 | N8 | 50.0° | 52.9° |
| O5 | C21 | N8 | C30 | 8.2° | 2.9° |
| O5 | C21 | N8 | H38 | 171.8° | 177.0° |
| C23 | C22 | H31 | H32 | 117.3° | 119.9° |
| C22 | C23 | C24 | C25 | 180.0° | 179.8° |
| C22 | C23 | C24 | C26 | 178.8° | 180.0° |
| C22 | C23 | C24 | H33 | 1.2° | 0.1° |
| C22 | C23 | C25 | C27 | 179.4° | 179.9° |
| C22 | C23 | C25 | H34 | 0.6° | 0.1° |
| H31 | C22 | C23 | C24 | 21.3° | 24.5° |
| H31 | C22 | C23 | C25 | 158.8° | 155.3° |
| H32 | C22 | C23 | C24 | 139.6° | 144.4° |
| H32 | C22 | C23 | C25 | 40.5° | 35.4° |
| C23 | C24 | C26 | H33 | 180.0° | 180.0° |
| C24 | C23 | C25 | C27 | 0.6° | 0.3° |
| C24 | C23 | C25 | H34 | 179.4° | 179.7° |
| C23 | C24 | C26 | C28 | 0.7° | 0.0° |
| C23 | C24 | C26 | H35 | 179.3° | 180.0° |
| C25 | C23 | C24 | C26 | 1.1° | 0.2° |
| C25 | C23 | C24 | H33 | 178.9° | 179.7° |
| C23 | C25 | C27 | H34 | 180.0° | 180.0° |
| C23 | C25 | C27 | C28 | 0.4° | 0.1° |
| C23 | C25 | C27 | H36 | 179.5° | 179.9° |
| C24 | C26 | C28 | H35 | 180.0° | 179.9° |
| C24 | C26 | C28 | C27 | 0.3° | 0.1° |
| C24 | C26 | C28 | H37 | 179.6° | 180.0° |
| H33 | C24 | C26 | C28 | 179.3° | 179.9° |
| H33 | C24 | C26 | H35 | 0.7° | 0.0° |
| C25 | C27 | C28 | C26 | 0.9° | 0.1° |
| C25 | C27 | C28 | H36 | 180.0° | 179.9° |
| C25 | C27 | C28 | H37 | 179.0° | 180.0° |
| H34 | C25 | C27 | C28 | 179.6° | 179.9° |
| H34 | C25 | C27 | H36 | 0.5° | 0.0° |
| C26 | C28 | C27 | H37 | 180.0° | 179.9° |
| C26 | C28 | C27 | H36 | 179.1° | 179.7° |
| H35 | C26 | C28 | C27 | 179.7° | 179.8° |
| H35 | C26 | C28 | H37 | 0.4° | 0.1° |
| H36 | C27 | C28 | H37 | 1.0° | 0.2° |
| O6 | C29 | C30 | O7 | 179.0° | 180.0° |
| O6 | C29 | C30 | N8 | 39.3° | 26.1° |
| O6 | C29 | O7 | H39 | 0.0° | 0.0° |
| O6 | C29 | C30 | C31 | 82.0° | 93.5° |
| O6 | C29 | C30 | H40 | 159.0° | 146.5° |
| C29 | C30 | N8 | C31 | 120.8° | 119.6° |
| C29 | C30 | N8 | H40 | 119.1° | 120.0° |
| C29 | C30 | N8 | H38 | 43.0° | 82.3° |
| C30 | C29 | O7 | H39 | 179.0° | 180.0° |
| C29 | C30 | C31 | H40 | 119.2° | 119.9° |
| C29 | C30 | C31 | C32 | 177.0° | 173.8° |
| C29 | C30 | C31 | H41 | 56.6° | 53.5° |
| C29 | C30 | C31 | H42 | 62.5° | 65.7° |
| C29 | C30 | N8 | C21 | 137.0° | 97.8° |
| O7 | C29 | C30 | N8 | 139.7° | 154.0° |
| O7 | C29 | C30 | C31 | 99.0° | 86.5° |
| O7 | C29 | C30 | H40 | 20.1° | 33.6° |
| C30 | N8 | H38 | C21 | 180.0° | 179.9° |
| N8 | C30 | C31 | H40 | 120.8° | 120.5° |
| N8 | C30 | C31 | C32 | 57.0° | 54.1° |
| N8 | C30 | C31 | H41 | 63.5° | 66.1° |
| N8 | C30 | C31 | H42 | 177.4° | 174.7° |
| H38 | N8 | C30 | C31 | 77.8° | 37.3° |
| H38 | N8 | C30 | H40 | 162.1° | 157.6° |
| C30 | C31 | C32 | H41 | 120.5° | 120.3° |
| C30 | C31 | C32 | H42 | 120.5° | 120.5° |
| C30 | C31 | H41 | H42 | 118.7° | 119.5° |
| C30 | C31 | C32 | C34 | 95.6° | 28.6° |
| C30 | C31 | C32 | C35 | 85.1° | 151.9° |
| C31 | C30 | N8 | C21 | 102.2° | 142.6° |
| H40 | C30 | C31 | C32 | 63.8° | 66.3° |
| H40 | C30 | C31 | H41 | 175.8° | 173.4° |
| H40 | C30 | C31 | H42 | 56.6° | 54.2° |
| H40 | C30 | N8 | C21 | 17.9° | 22.3° |
| C32 | C31 | H41 | H42 | 118.6° | 119.4° |
| C31 | C32 | C34 | C35 | 179.3° | 179.5° |
| C31 | C32 | C34 | C36 | 177.3° | 179.3° |
| C31 | C32 | C34 | H44 | 2.7° | 1.0° |
| C31 | C32 | C35 | C37 | 176.4° | 179.5° |
| C31 | C32 | C35 | H45 | 3.6° | 0.4° |
| H41 | C31 | C32 | C34 | 24.8° | 148.9° |
| H41 | C31 | C32 | C35 | 154.4° | 31.6° |
| H42 | C31 | C32 | C34 | 143.9° | 91.9° |
| H42 | C31 | C32 | C35 | 35.3° | 87.6° |
| C32 | C34 | C36 | C33 | 1.4° | 0.0° |
| C32 | C34 | C36 | H44 | 180.0° | 179.7° |
| C34 | C32 | C35 | C37 | 2.9° | 0.9° |
| C34 | C32 | C35 | H45 | 177.1° | 179.2° |
| C32 | C34 | C36 | H46 | 178.6° | 179.0° |
| C32 | C35 | C37 | C33 | 0.5° | 0.5° |
| C35 | C32 | C34 | C36 | 2.0° | 1.2° |
| C35 | C32 | C34 | H44 | 178.0° | 178.5° |
| C32 | C35 | C37 | H45 | 180.0° | 179.9° |
| C32 | C35 | C37 | H47 | 179.5° | 179.4° |
| C36 | C33 | C37 | N9 | 174.8° | 178.8° |
| C36 | C33 | N9 | H43 | 146.3° | 153.6° |
| C33 | C36 | C34 | H46 | 180.0° | 179.1° |
| C33 | C36 | C34 | H44 | 178.6° | 179.7° |
| C36 | C33 | C37 | C35 | 2.8° | 1.6° |
| C36 | C33 | C37 | H47 | 177.2° | 178.2° |
| C36 | C33 | N9 | C17 | 33.6° | 26.4° |
| C37 | C33 | N9 | H43 | 38.9° | 25.2° |
| C37 | C33 | C36 | C34 | 3.8° | 1.4° |
| C33 | C37 | C35 | H47 | 180.0° | 179.9° |
| C33 | C37 | C35 | H45 | 179.5° | 179.4° |
| C37 | C33 | C36 | H46 | 176.2° | 177.6° |
| C37 | C33 | N9 | C17 | 141.1° | 154.8° |
| C33 | N9 | H43 | C17 | 180.0° | 179.9° |
| N9 | C33 | C36 | C34 | 171.1° | 179.8° |
| N9 | C33 | C37 | C35 | 172.0° | 179.5° |
| N9 | C33 | C36 | H46 | 8.9° | 1.1° |
| N9 | C33 | C37 | H47 | 8.0° | 0.6° |
| H44 | C34 | C36 | H46 | 1.4° | 0.6° |
| H45 | C35 | C37 | H47 | 0.5° | 0.7° |
