A1I4W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C2 | sing | 1.35Å | 1.33Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | O2 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C12 | C13 | sing | 1.55Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C13 | C20 | sing | 1.55Å | 1.53Å | |
| C20 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C21 | sing | 1.35Å | 1.35Å | |
| C21 | O3 | doub | 1.21Å | 1.23Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C23 | N5 | sing | 1.47Å | 1.47Å | |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | doub | 1.39Å | 1.38Å | Aromatic |
| C29 | O4 | sing | 1.36Å | 1.37Å | |
| O4 | C30 | sing | 1.43Å | 1.43Å | |
| C30 | C31 | sing | 1.53Å | 1.50Å | |
| C31 | O5 | sing | 1.43Å | 1.43Å | |
| O5 | C32 | sing | 1.43Å | 1.43Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C33 | O6 | sing | 1.43Å | 1.43Å | |
| C5 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N4 | sing | 1.47Å | 1.47Å | |
| C24 | C29 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C19 | sing | 1.53Å | 1.53Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.08Å | 1.08Å | |
| C28 | H38 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| N5 | H34 | sing | 1.01Å | 1.00Å | |
| N5 | H33 | sing | 1.01Å | 1.00Å | |
| C25 | H35 | sing | 1.08Å | 1.08Å | |
| C27 | H37 | sing | 1.08Å | 1.08Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | H41 | sing | 1.09Å | 1.10Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| C32 | H43 | sing | 1.09Å | 1.10Å | |
| C32 | H44 | sing | 1.09Å | 1.10Å | |
| C33 | H45 | sing | 1.09Å | 1.10Å | |
| C33 | H46 | sing | 1.09Å | 1.10Å | |
| O6 | H47 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 124.0° | 120.0° |
| C1 | N1 | H4 | 118.0° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C2 | O1 | 121.4° | 120.0° |
| N1 | C2 | C3 | 119.2° | 120.0° |
| C2 | N1 | H4 | 118.0° | 120.0° |
| O1 | C2 | C3 | 119.4° | 120.0° |
| C2 | C3 | C4 | 108.7° | 109.5° |
| C2 | C3 | N3 | 111.9° | 109.5° |
| C2 | C3 | H5 | 107.9° | 109.4° |
| C3 | C4 | C5 | 117.2° | 109.5° |
| C4 | C3 | N3 | 111.3° | 109.5° |
| C3 | C4 | H6 | 107.5° | 109.5° |
| C3 | C4 | H7 | 107.5° | 109.5° |
| C4 | C3 | H5 | 107.9° | 109.5° |
| C4 | C5 | C6 | 121.7° | 120.8° |
| C4 | C5 | C9 | 121.6° | 120.8° |
| C5 | C4 | H6 | 107.5° | 109.5° |
| C5 | C4 | H7 | 107.5° | 109.5° |
| C5 | C6 | C7 | 119.3° | 119.2° |
| C6 | C5 | C9 | 116.7° | 118.4° |
| C5 | C6 | H8 | 120.4° | 120.4° |
| C6 | C7 | N2 | 123.8° | 120.8° |
| C7 | C6 | H8 | 120.4° | 120.5° |
| C6 | C7 | H9 | 118.1° | 119.6° |
| C7 | N2 | C8 | 117.0° | 121.7° |
| N2 | C7 | H9 | 118.1° | 119.6° |
| N2 | C8 | C9 | 123.1° | 120.8° |
| N2 | C8 | H10 | 118.5° | 119.6° |
| C8 | C9 | C5 | 120.1° | 119.1° |
| C9 | C8 | H10 | 118.4° | 119.6° |
| C8 | C9 | H11 | 120.0° | 120.4° |
| C3 | N3 | C10 | 124.2° | 120.1° |
| C3 | N3 | H12 | 117.9° | 119.9° |
| N3 | C3 | H5 | 108.9° | 109.4° |
| N3 | C10 | O2 | 123.5° | 120.0° |
| N3 | C10 | C11 | 116.4° | 120.0° |
| C10 | N3 | H12 | 117.9° | 120.0° |
| O2 | C10 | C11 | 120.1° | 120.0° |
| C10 | C11 | C12 | 110.9° | 109.9° |
| C10 | C11 | N4 | 114.9° | 109.9° |
| C10 | C11 | H13 | 109.3° | 109.9° |
| C11 | C12 | C13 | 104.1° | 102.9° |
| C12 | C11 | N4 | 102.1° | 107.3° |
| C12 | C11 | H13 | 109.3° | 109.9° |
| C11 | C12 | H15 | 110.8° | 110.7° |
| C11 | C12 | H14 | 110.8° | 110.7° |
| C12 | C13 | C14 | 112.9° | 111.0° |
| C12 | C13 | C20 | 103.4° | 101.5° |
| C12 | C13 | H16 | 107.4° | 111.1° |
| C13 | C12 | H15 | 110.8° | 110.8° |
| C13 | C12 | H14 | 110.8° | 110.7° |
| C13 | C14 | C15 | 112.1° | 109.5° |
| C14 | C13 | C20 | 117.6° | 111.0° |
| C13 | C14 | C19 | 112.1° | 109.5° |
| C14 | C13 | H16 | 107.6° | 110.9° |
| C13 | C14 | H17 | 107.6° | 109.5° |
| C14 | C15 | C16 | 113.5° | 109.5° |
| C15 | C14 | C19 | 109.9° | 109.4° |
| C14 | C15 | H19 | 108.5° | 109.5° |
| C14 | C15 | H18 | 108.5° | 109.5° |
| C15 | C14 | H17 | 107.5° | 109.5° |
| C15 | C16 | C17 | 112.0° | 109.5° |
| C16 | C15 | H19 | 108.4° | 109.4° |
| C16 | C15 | H18 | 108.5° | 109.5° |
| C15 | C16 | H20 | 108.8° | 109.5° |
| C15 | C16 | H21 | 108.8° | 109.5° |
| C16 | C17 | C18 | 111.1° | 109.5° |
| C16 | C17 | H22 | 109.1° | 109.5° |
| C16 | C17 | H23 | 109.1° | 109.5° |
| C17 | C16 | H20 | 108.8° | 109.5° |
| C17 | C16 | H21 | 108.8° | 109.5° |
| C17 | C18 | C19 | 111.6° | 109.4° |
| C18 | C17 | H22 | 109.0° | 109.4° |
| C18 | C17 | H23 | 109.1° | 109.4° |
| C17 | C18 | H24 | 108.9° | 109.4° |
| C17 | C18 | H25 | 108.9° | 109.4° |
| C18 | C19 | C14 | 112.9° | 109.5° |
| C19 | C18 | H24 | 108.9° | 109.5° |
| C19 | C18 | H25 | 108.9° | 109.5° |
| C18 | C19 | H27 | 108.6° | 109.5° |
| C18 | C19 | H26 | 108.6° | 109.4° |
| C13 | C20 | N4 | 104.0° | 104.8° |
| C20 | C13 | H16 | 107.4° | 111.0° |
| C13 | C20 | H28 | 110.8° | 110.4° |
| C13 | C20 | H29 | 110.8° | 110.4° |
| C20 | N4 | C21 | 122.2° | 125.7° |
| C20 | N4 | C11 | 112.9° | 108.6° |
| N4 | C20 | H28 | 110.8° | 110.3° |
| N4 | C20 | H29 | 110.8° | 110.4° |
| N4 | C21 | O3 | 118.4° | 120.0° |
| N4 | C21 | C22 | 121.4° | 120.0° |
| C21 | N4 | C11 | 124.8° | 125.7° |
| O3 | C21 | C22 | 120.2° | 120.0° |
| C21 | C22 | C23 | 111.7° | 109.5° |
| C21 | C22 | H30 | 108.9° | 109.5° |
| C21 | C22 | H31 | 108.9° | 109.5° |
| C22 | C23 | N5 | 110.0° | 109.5° |
| C22 | C23 | C24 | 117.0° | 109.5° |
| C23 | C22 | H30 | 108.9° | 109.4° |
| C23 | C22 | H31 | 108.9° | 109.4° |
| C22 | C23 | H32 | 105.8° | 109.5° |
| N5 | C23 | C24 | 110.7° | 109.5° |
| N5 | C23 | H32 | 106.6° | 109.4° |
| C23 | N5 | H34 | 109.5° | 111.0° |
| C23 | N5 | H33 | 109.4° | 111.0° |
| C23 | C24 | C25 | 121.4° | 120.0° |
| C23 | C24 | C29 | 120.3° | 120.1° |
| C24 | C23 | H32 | 106.1° | 109.5° |
| C24 | C25 | C26 | 120.5° | 120.0° |
| C25 | C24 | C29 | 118.2° | 120.0° |
| C24 | C25 | H35 | 119.7° | 120.0° |
| C25 | C26 | C27 | 120.1° | 120.1° |
| C25 | C26 | H36 | 120.0° | 119.9° |
| C26 | C25 | H35 | 119.7° | 120.0° |
| C26 | C27 | C28 | 120.9° | 120.1° |
| C27 | C26 | H36 | 119.9° | 120.0° |
| C26 | C27 | H37 | 119.6° | 120.0° |
| C27 | C28 | C29 | 118.9° | 119.9° |
| C27 | C28 | H38 | 120.5° | 120.0° |
| C28 | C27 | H37 | 119.6° | 120.0° |
| C28 | C29 | O4 | 123.6° | 120.1° |
| C28 | C29 | C24 | 121.4° | 119.9° |
| C29 | C28 | H38 | 120.5° | 120.1° |
| C29 | O4 | C30 | 120.9° | 117.0° |
| O4 | C29 | C24 | 115.0° | 120.0° |
| O4 | C30 | C31 | 107.8° | 109.5° |
| O4 | C30 | H39 | 109.9° | 109.5° |
| O4 | C30 | H40 | 109.9° | 109.5° |
| C30 | C31 | O5 | 111.5° | 109.5° |
| C31 | C30 | H39 | 109.9° | 109.5° |
| C31 | C30 | H40 | 109.9° | 109.4° |
| C30 | C31 | H41 | 109.0° | 109.5° |
| C30 | C31 | H42 | 109.0° | 109.5° |
| C31 | O5 | C32 | 113.7° | 114.0° |
| O5 | C31 | H41 | 108.9° | 109.4° |
| O5 | C31 | H42 | 108.9° | 109.4° |
| O5 | C32 | C33 | 110.7° | 109.5° |
| O5 | C32 | H43 | 109.2° | 109.4° |
| O5 | C32 | H44 | 109.2° | 109.5° |
| C32 | C33 | O6 | 113.1° | 109.5° |
| C33 | C32 | H43 | 109.1° | 109.5° |
| C33 | C32 | H44 | 109.2° | 109.5° |
| C32 | C33 | H45 | 108.6° | 109.5° |
| C32 | C33 | H46 | 108.5° | 109.5° |
| O6 | C33 | H45 | 108.5° | 109.4° |
| O6 | C33 | H46 | 108.5° | 109.5° |
| C33 | O6 | H47 | 109.5° | 114.0° |
| C5 | C9 | H11 | 119.9° | 120.5° |
| N4 | C11 | H13 | 110.1° | 110.0° |
| C19 | C14 | H17 | 107.5° | 109.4° |
| C14 | C19 | H27 | 108.6° | 109.5° |
| C14 | C19 | H26 | 108.6° | 109.4° |
| H6 | C4 | H7 | 109.5° | 109.4° |
| H19 | C15 | H18 | 109.5° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.5° |
| H28 | C20 | H29 | 109.5° | 110.4° |
| H30 | C22 | H31 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H15 | C12 | H14 | 109.4° | 110.8° |
| H20 | C16 | H21 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.5° | 109.5° |
| H27 | C19 | H26 | 109.5° | 109.5° |
| H34 | N5 | H33 | 109.5° | 111.0° |
| H39 | C30 | H40 | 109.5° | 109.5° |
| H41 | C31 | H42 | 109.5° | 109.5° |
| H43 | C32 | H44 | 109.5° | 109.5° |
| H45 | C33 | H46 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H4 | 180.0° | 179.7° |
| C1 | N1 | C2 | O1 | 169.6° | 0.3° |
| C1 | N1 | C2 | C3 | 9.3° | 179.7° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C2 | O1 | C3 | 178.9° | 180.0° |
| N1 | C2 | C3 | C4 | 87.7° | 60.0° |
| N1 | C2 | C3 | N3 | 148.9° | 179.9° |
| C2 | N1 | C1 | H1 | 180.0° | 59.9° |
| C2 | N1 | C1 | H2 | 60.0° | 60.0° |
| C2 | N1 | C1 | H3 | 60.0° | 180.0° |
| N1 | C2 | C3 | H5 | 29.1° | 60.0° |
| O1 | C2 | C3 | C4 | 91.2° | 120.0° |
| O1 | C2 | C3 | N3 | 32.2° | 0.0° |
| O1 | C2 | N1 | H4 | 10.4° | 180.0° |
| O1 | C2 | C3 | H5 | 152.0° | 119.9° |
| C2 | C3 | C4 | N3 | 123.7° | 120.0° |
| C2 | C3 | C4 | H5 | 116.8° | 120.0° |
| C2 | C3 | C4 | C5 | 143.5° | 175.0° |
| C2 | C3 | N3 | H5 | 119.2° | 119.9° |
| C2 | C3 | N3 | C10 | 113.7° | 85.0° |
| C3 | C2 | N1 | H4 | 170.7° | 0.0° |
| C2 | C3 | N3 | H12 | 66.3° | 95.1° |
| C2 | C3 | C4 | H6 | 22.4° | 55.0° |
| C2 | C3 | C4 | H7 | 95.4° | 65.0° |
| C3 | C4 | C5 | H6 | 121.1° | 120.0° |
| C3 | C4 | C5 | H7 | 121.1° | 120.0° |
| C3 | C4 | C5 | C6 | 104.8° | 90.0° |
| C4 | C3 | N3 | H5 | 118.9° | 120.1° |
| C4 | C3 | N3 | C10 | 124.4° | 155.0° |
| C3 | C4 | C5 | C9 | 77.5° | 90.3° |
| C4 | C3 | N3 | H12 | 55.6° | 25.0° |
| C3 | C4 | H6 | H7 | 116.5° | 120.0° |
| C4 | C5 | C6 | C9 | 177.8° | 179.7° |
| C4 | C5 | C6 | C7 | 179.2° | 180.0° |
| C4 | C5 | C9 | C8 | 179.5° | 179.8° |
| C5 | C4 | C3 | N3 | 19.8° | 65.0° |
| C5 | C4 | H6 | H7 | 116.5° | 120.0° |
| C4 | C5 | C6 | H8 | 0.8° | 0.0° |
| C5 | C4 | C3 | H5 | 99.7° | 55.0° |
| C4 | C5 | C9 | H11 | 0.5° | 0.0° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | N2 | 0.8° | 0.1° |
| C6 | C5 | C9 | C8 | 1.7° | 0.5° |
| C6 | C5 | C4 | H6 | 16.3° | 150.0° |
| C6 | C5 | C4 | H7 | 134.0° | 30.0° |
| C5 | C6 | C7 | H9 | 179.2° | 180.0° |
| C6 | C5 | C9 | H11 | 178.3° | 179.7° |
| C6 | C7 | N2 | H9 | 180.0° | 179.9° |
| C6 | C7 | N2 | C8 | 0.4° | 0.1° |
| C7 | C6 | C5 | C9 | 1.4° | 0.2° |
| C7 | N2 | C8 | C9 | 0.7° | 0.2° |
| N2 | C7 | C6 | H8 | 179.2° | 180.0° |
| C7 | N2 | C8 | H10 | 179.3° | 179.7° |
| N2 | C8 | C9 | H10 | 180.0° | 179.5° |
| N2 | C8 | C9 | C5 | 1.4° | 0.5° |
| C8 | N2 | C7 | H9 | 179.6° | 180.0° |
| N2 | C8 | C9 | H11 | 178.6° | 179.7° |
| C8 | C9 | C5 | H11 | 180.0° | 179.8° |
| C3 | N3 | C10 | H12 | 180.0° | 180.0° |
| C3 | N3 | C10 | O2 | 13.5° | 0.0° |
| C3 | N3 | C10 | C11 | 167.8° | 180.0° |
| N3 | C3 | C4 | H6 | 101.3° | 175.0° |
| N3 | C3 | C4 | H7 | 140.9° | 55.0° |
| N3 | C10 | O2 | C11 | 178.7° | 180.0° |
| N3 | C10 | C11 | C12 | 90.6° | 80.0° |
| N3 | C10 | C11 | N4 | 24.5° | 162.2° |
| C10 | N3 | C3 | H5 | 5.5° | 34.9° |
| N3 | C10 | C11 | H13 | 148.8° | 41.0° |
| O2 | C10 | C11 | C12 | 88.1° | 100.0° |
| O2 | C10 | C11 | N4 | 156.8° | 17.8° |
| O2 | C10 | N3 | H12 | 166.5° | 180.0° |
| O2 | C10 | C11 | H13 | 32.5° | 138.9° |
| C10 | C11 | C12 | N4 | 122.9° | 119.4° |
| C10 | C11 | C12 | H13 | 120.5° | 121.0° |
| C10 | C11 | C12 | C13 | 89.9° | 97.2° |
| C10 | C11 | N4 | C20 | 102.4° | 120.5° |
| C10 | C11 | N4 | C21 | 81.6° | 59.6° |
| C10 | C11 | N4 | H13 | 123.9° | 121.0° |
| C11 | C10 | N3 | H12 | 12.2° | 0.0° |
| C10 | C11 | C12 | H15 | 29.3° | 144.4° |
| C10 | C11 | C12 | H14 | 150.9° | 21.1° |
| C11 | C12 | C13 | H15 | 119.1° | 118.4° |
| C11 | C12 | C13 | H14 | 119.2° | 118.4° |
| C11 | C12 | C13 | C14 | 164.8° | 153.6° |
| C11 | C12 | C13 | C20 | 36.6° | 35.6° |
| C12 | C11 | N4 | C20 | 17.7° | 1.1° |
| C12 | C11 | N4 | C21 | 158.3° | 179.0° |
| C12 | C11 | N4 | H13 | 116.0° | 119.5° |
| C11 | C12 | C13 | H16 | 76.8° | 82.6° |
| C11 | C12 | H15 | H14 | 122.5° | 123.3° |
| C12 | C13 | C14 | C20 | 120.3° | 112.1° |
| C12 | C13 | C14 | H16 | 118.3° | 124.0° |
| C12 | C13 | C14 | C15 | 174.6° | 173.6° |
| C12 | C13 | C20 | H16 | 113.4° | 118.1° |
| C12 | C13 | C20 | N4 | 25.4° | 37.1° |
| C13 | C12 | C11 | N4 | 33.0° | 22.2° |
| C12 | C13 | C14 | C19 | 50.4° | 66.4° |
| C12 | C13 | C20 | H28 | 144.6° | 155.9° |
| C12 | C13 | C20 | H29 | 93.7° | 81.8° |
| C13 | C12 | C11 | H13 | 149.6° | 141.8° |
| C13 | C12 | H15 | H14 | 122.5° | 123.2° |
| C12 | C13 | C14 | H17 | 67.5° | 53.6° |
| C13 | C14 | C15 | C19 | 125.4° | 120.0° |
| C13 | C14 | C15 | H17 | 118.0° | 120.1° |
| C13 | C14 | C15 | C16 | 177.1° | 180.0° |
| C13 | C14 | C19 | C18 | 178.2° | 180.0° |
| C14 | C13 | C20 | H16 | 121.4° | 123.8° |
| C14 | C13 | C20 | N4 | 150.6° | 155.1° |
| C13 | C14 | C19 | H17 | 118.0° | 120.1° |
| C13 | C14 | C15 | H19 | 62.3° | 60.0° |
| C13 | C14 | C15 | H18 | 56.5° | 60.0° |
| C14 | C13 | C20 | H28 | 90.2° | 86.1° |
| C14 | C13 | C20 | H29 | 31.5° | 36.2° |
| C14 | C13 | C12 | H15 | 76.1° | 35.2° |
| C14 | C13 | C12 | H14 | 45.6° | 88.1° |
| C13 | C14 | C19 | H27 | 61.3° | 60.0° |
| C13 | C14 | C19 | H26 | 57.6° | 60.1° |
| C14 | C15 | C16 | H19 | 120.6° | 120.0° |
| C14 | C15 | C16 | H18 | 120.6° | 120.0° |
| C14 | C15 | C16 | C17 | 53.3° | 60.0° |
| C15 | C14 | C19 | C18 | 52.8° | 60.0° |
| C15 | C14 | C13 | C20 | 65.1° | 61.5° |
| C15 | C14 | C19 | H17 | 116.7° | 120.0° |
| C15 | C14 | C13 | H16 | 56.2° | 62.4° |
| C14 | C15 | H19 | H18 | 118.2° | 120.0° |
| C14 | C15 | C16 | H20 | 67.1° | 60.0° |
| C14 | C15 | C16 | H21 | 173.7° | 180.0° |
| C15 | C14 | C19 | H27 | 173.3° | 60.0° |
| C15 | C14 | C19 | H26 | 67.7° | 180.0° |
| C15 | C16 | C17 | H20 | 120.4° | 120.0° |
| C15 | C16 | C17 | H21 | 120.4° | 120.0° |
| C15 | C16 | C17 | C18 | 53.8° | 60.0° |
| C16 | C15 | C14 | C19 | 51.8° | 60.0° |
| C16 | C15 | H19 | H18 | 118.1° | 120.0° |
| C15 | C16 | C17 | H22 | 174.0° | 180.0° |
| C15 | C16 | C17 | H23 | 66.5° | 60.0° |
| C16 | C15 | C14 | H17 | 64.9° | 59.9° |
| C15 | C16 | H20 | H21 | 118.9° | 120.0° |
| C16 | C17 | C18 | H22 | 120.2° | 120.0° |
| C16 | C17 | C18 | H23 | 120.3° | 120.0° |
| C16 | C17 | C18 | C19 | 54.9° | 60.0° |
| C17 | C16 | C15 | H19 | 173.9° | 180.0° |
| C17 | C16 | C15 | H18 | 67.4° | 60.0° |
| C16 | C17 | H22 | H23 | 119.3° | 120.1° |
| C17 | C16 | H20 | H21 | 118.8° | 120.0° |
| C16 | C17 | C18 | H24 | 65.4° | 60.0° |
| C16 | C17 | C18 | H25 | 175.2° | 180.0° |
| C17 | C18 | C19 | H24 | 120.3° | 119.9° |
| C17 | C18 | C19 | H25 | 120.3° | 120.0° |
| C17 | C18 | C19 | C14 | 55.4° | 60.0° |
| C18 | C17 | H22 | H23 | 119.3° | 119.9° |
| C18 | C17 | C16 | H20 | 66.6° | 60.0° |
| C18 | C17 | C16 | H21 | 174.1° | 180.0° |
| C17 | C18 | H24 | H25 | 119.0° | 120.0° |
| C17 | C18 | C19 | H27 | 175.9° | 60.1° |
| C17 | C18 | C19 | H26 | 65.1° | 180.0° |
| C18 | C19 | C14 | H27 | 120.5° | 120.1° |
| C18 | C19 | C14 | H26 | 120.5° | 119.9° |
| C19 | C18 | C17 | H22 | 175.1° | 180.0° |
| C19 | C18 | C17 | H23 | 65.4° | 60.0° |
| C18 | C19 | C14 | H17 | 63.9° | 59.9° |
| C19 | C18 | H24 | H25 | 119.0° | 120.1° |
| C18 | C19 | H27 | H26 | 118.5° | 119.9° |
| C13 | C20 | N4 | H28 | 119.1° | 118.8° |
| C13 | C20 | N4 | H29 | 119.1° | 118.9° |
| C13 | C20 | N4 | C21 | 179.0° | 155.9° |
| C13 | C20 | N4 | C11 | 4.9° | 24.2° |
| C20 | C13 | C14 | C19 | 170.7° | 178.5° |
| C13 | C20 | H28 | H29 | 122.5° | 122.3° |
| C20 | C13 | C12 | H15 | 155.8° | 82.8° |
| C20 | C13 | C12 | H14 | 82.5° | 153.9° |
| C20 | C13 | C14 | H17 | 52.8° | 58.5° |
| C20 | N4 | C21 | C11 | 175.6° | 179.9° |
| C20 | N4 | C21 | O3 | 2.1° | 180.0° |
| C20 | N4 | C21 | C22 | 179.0° | 0.0° |
| N4 | C20 | C13 | H16 | 88.0° | 81.1° |
| N4 | C20 | H28 | H29 | 122.6° | 122.3° |
| C20 | N4 | C11 | H13 | 133.7° | 118.5° |
| N4 | C21 | O3 | C22 | 178.9° | 180.0° |
| N4 | C21 | C22 | C23 | 165.2° | 180.0° |
| C21 | N4 | C20 | H28 | 59.9° | 37.1° |
| C21 | N4 | C20 | H29 | 61.9° | 85.2° |
| N4 | C21 | C22 | H30 | 44.8° | 60.0° |
| N4 | C21 | C22 | H31 | 74.4° | 60.0° |
| C21 | N4 | C11 | H13 | 42.3° | 61.5° |
| O3 | C21 | C22 | C23 | 13.7° | 0.0° |
| O3 | C21 | N4 | C11 | 173.5° | 0.0° |
| O3 | C21 | C22 | H30 | 134.1° | 120.0° |
| O3 | C21 | C22 | H31 | 106.6° | 120.0° |
| C21 | C22 | C23 | H30 | 120.4° | 120.0° |
| C21 | C22 | C23 | H31 | 120.4° | 120.0° |
| C21 | C22 | C23 | N5 | 66.6° | 65.0° |
| C21 | C22 | C23 | C24 | 166.0° | 175.0° |
| C22 | C21 | N4 | C11 | 5.4° | 180.0° |
| C21 | C22 | H30 | H31 | 119.0° | 120.1° |
| C21 | C22 | C23 | H32 | 48.2° | 55.0° |
| C22 | C23 | N5 | C24 | 130.9° | 120.0° |
| C22 | C23 | N5 | H32 | 114.2° | 120.0° |
| C22 | C23 | C24 | H32 | 117.7° | 120.1° |
| C22 | C23 | C24 | C25 | 9.4° | 100.0° |
| C22 | C23 | C24 | C29 | 169.0° | 80.3° |
| C23 | C22 | H30 | H31 | 119.0° | 119.9° |
| C22 | C23 | N5 | H34 | 180.0° | 176.0° |
| C22 | C23 | N5 | H33 | 60.0° | 60.0° |
| N5 | C23 | C24 | H32 | 115.3° | 119.9° |
| N5 | C23 | C24 | C25 | 117.7° | 20.0° |
| N5 | C23 | C24 | C29 | 64.0° | 159.7° |
| N5 | C23 | C22 | H30 | 173.0° | 175.0° |
| N5 | C23 | C22 | H31 | 53.8° | 55.0° |
| C23 | N5 | H34 | H33 | 120.0° | 124.0° |
| C23 | C24 | C25 | C29 | 178.4° | 179.7° |
| C23 | C24 | C25 | C26 | 178.9° | 179.7° |
| C23 | C24 | C29 | C28 | 179.0° | 179.8° |
| C23 | C24 | C29 | O4 | 1.6° | 0.3° |
| C24 | C23 | C22 | H30 | 45.6° | 55.0° |
| C24 | C23 | C22 | H31 | 73.6° | 65.0° |
| C24 | C23 | N5 | H34 | 49.2° | 63.9° |
| C24 | C23 | N5 | H33 | 70.8° | 60.0° |
| C23 | C24 | C25 | H35 | 1.1° | 0.3° |
| C24 | C25 | C26 | H35 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.6° | 0.0° |
| C25 | C24 | C29 | C28 | 0.6° | 0.1° |
| C25 | C24 | C29 | O4 | 180.0° | 180.0° |
| C24 | C25 | C26 | H36 | 179.4° | 180.0° |
| C25 | C24 | C23 | H32 | 127.1° | 139.9° |
| C25 | C26 | C27 | H36 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.7° | 0.1° |
| C26 | C25 | C24 | C29 | 0.5° | 0.1° |
| C25 | C26 | C27 | H37 | 179.3° | 180.0° |
| C26 | C27 | C28 | H37 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.8° | 0.1° |
| C26 | C27 | C28 | H38 | 179.2° | 180.0° |
| C27 | C26 | C25 | H35 | 179.4° | 180.0° |
| C27 | C28 | C29 | H38 | 180.0° | 179.9° |
| C27 | C28 | C29 | O4 | 179.9° | 180.0° |
| C27 | C28 | C29 | C24 | 0.7° | 0.1° |
| C28 | C27 | C26 | H36 | 179.3° | 180.0° |
| C28 | C29 | O4 | C24 | 179.4° | 179.9° |
| C28 | C29 | O4 | C30 | 13.9° | 0.0° |
| C29 | C28 | C27 | H37 | 179.2° | 180.0° |
| C29 | O4 | C30 | C31 | 174.6° | 180.0° |
| O4 | C29 | C28 | H38 | 0.0° | 0.1° |
| C29 | O4 | C30 | H39 | 65.6° | 60.0° |
| C29 | O4 | C30 | H40 | 54.9° | 60.0° |
| O4 | C30 | C31 | H39 | 119.8° | 120.0° |
| O4 | C30 | C31 | H40 | 119.7° | 120.0° |
| O4 | C30 | C31 | O5 | 43.7° | 65.0° |
| C30 | O4 | C29 | C24 | 166.8° | 179.9° |
| O4 | C30 | H39 | H40 | 120.8° | 120.0° |
| O4 | C30 | C31 | H41 | 76.6° | 175.0° |
| O4 | C30 | C31 | H42 | 164.0° | 54.9° |
| C30 | C31 | O5 | H41 | 120.3° | 120.0° |
| C30 | C31 | O5 | H42 | 120.3° | 120.0° |
| C30 | C31 | O5 | C32 | 153.8° | 180.0° |
| C31 | C30 | H39 | H40 | 120.7° | 120.0° |
| C30 | C31 | H41 | H42 | 119.1° | 120.1° |
| C31 | O5 | C32 | C33 | 121.6° | 180.0° |
| O5 | C31 | C30 | H39 | 163.5° | 55.0° |
| O5 | C31 | C30 | H40 | 76.1° | 175.0° |
| O5 | C31 | H41 | H42 | 119.0° | 120.0° |
| C31 | O5 | C32 | H43 | 118.2° | 60.0° |
| C31 | O5 | C32 | H44 | 1.5° | 60.0° |
| O5 | C32 | C33 | H43 | 120.2° | 120.0° |
| O5 | C32 | C33 | H44 | 120.2° | 120.0° |
| O5 | C32 | C33 | O6 | 120.4° | 65.0° |
| C32 | O5 | C31 | H41 | 33.5° | 60.0° |
| C32 | O5 | C31 | H42 | 85.9° | 60.0° |
| O5 | C32 | H43 | H44 | 119.4° | 120.0° |
| O5 | C32 | C33 | H45 | 0.1° | 175.1° |
| O5 | C32 | C33 | H46 | 119.1° | 55.0° |
| C32 | C33 | O6 | H45 | 120.5° | 120.0° |
| C32 | C33 | O6 | H46 | 120.5° | 120.0° |
| C33 | C32 | H43 | H44 | 119.4° | 120.0° |
| C32 | C33 | H45 | H46 | 118.4° | 120.0° |
| C32 | C33 | O6 | H47 | 180.0° | 180.0° |
| O6 | C33 | C32 | H43 | 119.4° | 55.0° |
| O6 | C33 | C32 | H44 | 0.2° | 175.0° |
| O6 | C33 | H45 | H46 | 118.3° | 120.0° |
| C9 | C5 | C4 | H6 | 161.4° | 29.7° |
| C9 | C5 | C4 | H7 | 43.7° | 149.7° |
| C9 | C5 | C6 | H8 | 178.6° | 179.8° |
| C5 | C9 | C8 | H10 | 178.6° | 180.0° |
| C11 | N4 | C20 | H28 | 124.0° | 143.0° |
| C11 | N4 | C20 | H29 | 114.2° | 94.7° |
| N4 | C11 | C12 | H15 | 152.1° | 96.2° |
| N4 | C11 | C12 | H14 | 86.2° | 140.5° |
| C24 | C29 | C28 | H38 | 179.3° | 180.0° |
| C29 | C24 | C23 | H32 | 51.3° | 39.7° |
| C29 | C24 | C25 | H35 | 179.5° | 180.0° |
| C19 | C14 | C13 | H16 | 68.0° | 57.5° |
| C19 | C14 | C15 | H19 | 172.4° | 180.0° |
| C19 | C14 | C15 | H18 | 68.9° | 60.0° |
| C14 | C19 | C18 | H24 | 64.9° | 59.9° |
| C14 | C19 | C18 | H25 | 175.7° | 180.0° |
| C14 | C19 | H27 | H26 | 118.4° | 120.0° |
| H4 | N1 | C1 | H1 | 0.1° | 119.7° |
| H4 | N1 | C1 | H2 | 120.0° | 120.3° |
| H4 | N1 | C1 | H3 | 120.0° | 0.3° |
| H12 | N3 | C3 | H5 | 174.5° | 145.0° |
| H6 | C4 | C3 | H5 | 139.2° | 65.0° |
| H7 | C4 | C3 | H5 | 21.5° | 175.0° |
| H8 | C6 | C7 | H9 | 0.8° | 0.0° |
| H10 | C8 | C9 | H11 | 1.4° | 0.2° |
| H16 | C13 | C20 | H28 | 31.2° | 37.7° |
| H16 | C13 | C20 | H29 | 152.9° | 160.1° |
| H16 | C13 | C12 | H15 | 42.4° | 159.0° |
| H16 | C13 | C12 | H14 | 164.1° | 35.8° |
| H16 | C13 | C14 | H17 | 174.1° | 177.5° |
| H19 | C15 | C14 | H17 | 55.7° | 60.0° |
| H19 | C15 | C16 | H20 | 53.5° | 60.0° |
| H19 | C15 | C16 | H21 | 65.7° | 60.0° |
| H18 | C15 | C14 | H17 | 174.5° | 179.9° |
| H18 | C15 | C16 | H20 | 172.3° | 180.0° |
| H18 | C15 | C16 | H21 | 53.0° | 60.0° |
| H22 | C17 | C16 | H20 | 53.6° | 60.0° |
| H22 | C17 | C16 | H21 | 65.6° | 60.0° |
| H22 | C17 | C18 | H24 | 54.8° | 60.1° |
| H22 | C17 | C18 | H25 | 64.6° | 59.9° |
| H23 | C17 | C16 | H20 | 173.1° | 180.0° |
| H23 | C17 | C16 | H21 | 53.9° | 60.0° |
| H23 | C17 | C18 | H24 | 174.3° | NaN° |
| H23 | C17 | C18 | H25 | 54.9° | 60.0° |
| H30 | C22 | C23 | H32 | 72.2° | 65.1° |
| H31 | C22 | C23 | H32 | 168.5° | 175.0° |
| H36 | C26 | C25 | H35 | 0.6° | 0.1° |
| H36 | C26 | C27 | H37 | 0.7° | 0.1° |
| H38 | C28 | C27 | H37 | 0.8° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H13 | C11 | C12 | H15 | 91.3° | 23.4° |
| H13 | C11 | C12 | H14 | 30.4° | 99.9° |
| H17 | C14 | C19 | H27 | 56.6° | 180.0° |
| H17 | C14 | C19 | H26 | 175.6° | 60.0° |
| H24 | C18 | C19 | H27 | 55.6° | 180.0° |
| H24 | C18 | C19 | H26 | 174.6° | 60.0° |
| H25 | C18 | C19 | H27 | 63.8° | 59.9° |
| H25 | C18 | C19 | H26 | 55.2° | 60.1° |
| H32 | C23 | N5 | H34 | 65.8° | 56.0° |
| H32 | C23 | N5 | H33 | 174.2° | 180.0° |
| H39 | C30 | C31 | H41 | 43.2° | 65.0° |
| H39 | C30 | C31 | H42 | 76.2° | 175.0° |
| H40 | C30 | C31 | H41 | 163.6° | 55.0° |
| H40 | C30 | C31 | H42 | 44.2° | 65.0° |
| H43 | C32 | C33 | H45 | 120.1° | 65.0° |
| H43 | C32 | C33 | H46 | 1.1° | 175.0° |
| H44 | C32 | C33 | H45 | 120.3° | 55.0° |
| H44 | C32 | C33 | H46 | 120.8° | 65.0° |
| H45 | C33 | O6 | H47 | 59.5° | 60.0° |
| H46 | C33 | O6 | H47 | 59.4° | 60.0° |
