C4I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C19 | sing | 1.53Å | 1.51Å | |
| C22 | C21 | sing | 1.53Å | 1.55Å | |
| C19 | N4 | sing | 1.47Å | 1.46Å | |
| C23 | N4 | sing | 1.47Å | 1.47Å | |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| N4 | C20 | sing | 1.47Å | 1.50Å | |
| C21 | C18 | sing | 1.53Å | 1.58Å | |
| C24 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C18 | sing | 1.53Å | 1.54Å | |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| C26 | C25 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.57Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| N3 | C17 | sing | 1.35Å | 1.37Å | |
| N3 | C16 | sing | 1.47Å | 1.46Å | |
| C17 | O1 | doub | 1.21Å | 1.24Å | |
| C29 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | N2 | sing | 1.47Å | 1.42Å | |
| C25 | C30 | sing | 1.48Å | 1.51Å | |
| C10 | C13 | sing | 1.53Å | 1.55Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| N2 | C7 | sing | 1.39Å | 1.37Å | |
| C30 | O2 | doub | 1.22Å | 1.25Å | |
| C30 | N5 | sing | 1.35Å | 1.41Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.45Å | Aromatic |
| N5 | C31 | sing | 1.40Å | 1.46Å | |
| C8 | C11 | sing | 1.51Å | 1.49Å | |
| C8 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| C34 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C33 | sing | 1.39Å | 1.42Å | Aromatic |
| C31 | C35 | sing | 1.41Å | 1.50Å | Aromatic |
| N1 | C5 | sing | 1.33Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.46Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.44Å | Aromatic |
| C33 | C32 | doub | 1.36Å | 1.38Å | Aromatic |
| C35 | C38 | doub | 1.40Å | 1.44Å | Aromatic |
| C35 | C36 | sing | 1.42Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.36Å | 1.37Å | Aromatic |
| C38 | C39 | sing | 1.36Å | 1.39Å | Aromatic |
| C32 | C36 | sing | 1.41Å | 1.44Å | Aromatic |
| C36 | C37 | doub | 1.41Å | 1.45Å | Aromatic |
| C39 | C40 | doub | 1.39Å | 1.41Å | Aromatic |
| C37 | C40 | sing | 1.36Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C2 | H29 | sing | 1.08Å | 1.08Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H32 | sing | 1.08Å | 1.08Å | |
| C29 | H33 | sing | 1.08Å | 1.08Å | |
| C3 | H34 | sing | 1.08Å | 1.08Å | |
| C32 | H35 | sing | 1.08Å | 1.08Å | |
| C33 | H36 | sing | 1.08Å | 1.08Å | |
| C34 | H37 | sing | 1.08Å | 1.08Å | |
| C37 | H38 | sing | 1.08Å | 1.08Å | |
| C38 | H39 | sing | 1.08Å | 1.08Å | |
| C39 | H40 | sing | 1.08Å | 1.08Å | |
| C40 | H41 | sing | 1.08Å | 1.08Å | |
| N2 | H42 | sing | 1.01Å | 1.00Å | |
| N5 | H44 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C22 | C21 | 110.6° | 109.3° |
| C22 | C19 | N4 | 105.6° | 109.5° |
| C19 | C22 | H13 | 109.2° | 109.5° |
| C19 | C22 | H14 | 109.2° | 109.5° |
| C22 | C19 | H27 | 110.4° | 109.4° |
| C22 | C19 | H28 | 110.4° | 109.5° |
| C22 | C21 | C18 | 112.1° | 109.2° |
| C22 | C21 | H11 | 108.8° | 109.5° |
| C22 | C21 | H12 | 108.8° | 109.6° |
| C21 | C22 | H13 | 109.2° | 109.5° |
| C21 | C22 | H14 | 109.2° | 109.5° |
| C19 | N4 | C23 | 109.2° | 111.0° |
| C19 | N4 | C20 | 108.2° | 111.2° |
| N4 | C19 | H27 | 110.4° | 109.4° |
| N4 | C19 | H28 | 110.4° | 109.5° |
| N4 | C23 | C24 | 110.6° | 109.5° |
| C23 | N4 | C20 | 113.4° | 111.0° |
| N4 | C23 | H30 | 109.2° | 109.5° |
| N4 | C23 | H31 | 109.2° | 109.5° |
| C23 | C24 | C27 | 120.8° | 119.8° |
| C23 | C24 | C28 | 121.9° | 119.8° |
| C24 | C23 | H30 | 109.2° | 109.5° |
| C24 | C23 | H31 | 109.2° | 109.5° |
| N4 | C20 | C18 | 108.9° | 109.5° |
| N4 | C20 | H9 | 109.6° | 109.5° |
| N4 | C20 | H10 | 109.6° | 109.4° |
| C21 | C18 | C20 | 112.3° | 109.2° |
| C21 | C18 | C17 | 115.1° | 109.5° |
| C18 | C21 | H11 | 108.8° | 109.5° |
| C18 | C21 | H12 | 108.8° | 109.5° |
| C21 | C18 | H26 | 106.6° | 109.5° |
| C27 | C24 | C28 | 117.2° | 120.3° |
| C24 | C27 | C26 | 121.5° | 120.2° |
| C24 | C27 | H32 | 119.3° | 120.0° |
| C24 | C28 | C29 | 121.3° | 120.1° |
| C24 | C28 | H16 | 119.4° | 119.9° |
| C27 | C26 | C25 | 121.6° | 119.8° |
| C27 | C26 | H15 | 119.2° | 120.1° |
| C26 | C27 | H32 | 119.3° | 119.9° |
| C20 | C18 | C17 | 108.4° | 109.5° |
| C18 | C20 | H9 | 109.6° | 109.5° |
| C18 | C20 | H10 | 109.6° | 109.4° |
| C20 | C18 | H26 | 106.9° | 109.5° |
| C28 | C29 | C25 | 122.6° | 119.8° |
| C29 | C28 | H16 | 119.3° | 119.9° |
| C28 | C29 | H33 | 118.8° | 120.0° |
| C18 | C17 | N3 | 123.2° | 120.0° |
| C18 | C17 | O1 | 119.4° | 120.0° |
| C17 | C18 | H26 | 107.2° | 109.6° |
| C26 | C25 | C29 | 115.9° | 119.7° |
| C26 | C25 | C30 | 121.8° | 120.2° |
| C25 | C26 | H15 | 119.2° | 120.1° |
| C14 | C15 | C16 | 115.3° | 109.4° |
| C15 | C14 | N2 | 108.7° | 109.4° |
| C14 | C15 | H7 | 108.0° | 109.5° |
| C14 | C15 | H8 | 108.0° | 109.5° |
| C15 | C14 | H22 | 109.7° | 109.5° |
| C15 | C14 | H23 | 109.7° | 109.5° |
| C15 | C16 | N3 | 113.9° | 109.4° |
| C16 | C15 | H7 | 108.0° | 109.5° |
| C16 | C15 | H8 | 108.0° | 109.4° |
| C15 | C16 | H24 | 108.4° | 109.4° |
| C15 | C16 | H25 | 108.4° | 109.5° |
| C17 | N3 | C16 | 124.1° | 120.0° |
| N3 | C17 | O1 | 117.4° | 120.0° |
| C17 | N3 | H1 | 117.9° | 120.0° |
| C16 | N3 | H1 | 118.0° | 120.1° |
| N3 | C16 | H24 | 108.4° | 109.5° |
| N3 | C16 | H25 | 108.4° | 109.5° |
| C29 | C25 | C30 | 122.2° | 120.1° |
| C25 | C29 | H33 | 118.7° | 120.1° |
| C14 | N2 | C7 | 127.9° | 110.9° |
| N2 | C14 | H22 | 109.7° | 109.5° |
| N2 | C14 | H23 | 109.6° | 109.4° |
| C14 | N2 | H42 | 104.7° | 111.0° |
| C25 | C30 | O2 | 116.1° | 120.0° |
| C25 | C30 | N5 | 127.1° | 120.0° |
| C13 | C10 | C9 | 115.6° | 110.6° |
| C10 | C13 | C12 | 111.2° | 108.4° |
| C13 | C10 | H3 | 107.9° | 109.3° |
| C13 | C10 | H4 | 107.9° | 109.2° |
| C10 | C13 | H5 | 109.0° | 109.8° |
| C10 | C13 | H6 | 109.0° | 109.7° |
| C10 | C9 | C7 | 122.1° | 117.5° |
| C10 | C9 | C8 | 118.0° | 122.7° |
| C9 | C10 | H3 | 107.9° | 109.3° |
| C9 | C10 | H4 | 107.9° | 109.2° |
| C13 | C12 | C11 | 110.9° | 108.4° |
| C12 | C13 | H5 | 109.0° | 109.7° |
| C12 | C13 | H6 | 109.0° | 109.6° |
| C13 | C12 | H20 | 109.1° | 109.6° |
| C13 | C12 | H21 | 109.1° | 109.6° |
| N2 | C7 | C9 | 117.5° | 120.8° |
| N2 | C7 | C6 | 115.5° | 120.8° |
| C7 | N2 | H42 | 104.7° | 111.1° |
| O2 | C30 | N5 | 116.8° | 120.0° |
| C30 | N5 | C31 | 129.9° | 120.0° |
| C30 | N5 | H44 | 115.0° | 120.0° |
| C12 | C11 | C8 | 111.8° | 110.6° |
| C12 | C11 | H18 | 108.9° | 109.2° |
| C12 | C11 | H19 | 108.9° | 109.2° |
| C11 | C12 | H20 | 109.1° | 109.7° |
| C11 | C12 | H21 | 109.1° | 109.7° |
| C7 | C9 | C8 | 118.4° | 119.8° |
| C9 | C7 | C6 | 118.6° | 118.4° |
| C9 | C8 | C11 | 120.1° | 122.2° |
| C9 | C8 | N1 | 123.9° | 120.9° |
| C7 | C6 | C1 | 123.6° | 121.6° |
| C7 | C6 | C5 | 118.7° | 118.6° |
| N5 | C31 | C34 | 118.4° | 120.3° |
| N5 | C31 | C35 | 124.5° | 120.3° |
| C31 | N5 | H44 | 115.1° | 120.0° |
| C11 | C8 | N1 | 114.0° | 117.0° |
| C8 | C11 | H18 | 108.9° | 109.3° |
| C8 | C11 | H19 | 108.9° | 109.3° |
| C8 | N1 | C5 | 119.0° | 122.6° |
| C1 | C6 | C5 | 117.6° | 119.8° |
| C6 | C1 | C2 | 121.6° | 119.6° |
| C6 | C1 | H17 | 119.2° | 120.2° |
| C6 | C5 | N1 | 121.1° | 119.7° |
| C6 | C5 | C4 | 120.2° | 119.0° |
| C1 | C2 | C3 | 120.7° | 120.8° |
| C2 | C1 | H17 | 119.2° | 120.2° |
| C1 | C2 | H29 | 119.6° | 119.6° |
| C31 | C34 | C33 | 122.4° | 120.7° |
| C34 | C31 | C35 | 117.0° | 119.4° |
| C31 | C34 | H37 | 118.8° | 119.6° |
| C34 | C33 | C32 | 120.5° | 121.1° |
| C34 | C33 | H36 | 119.8° | 119.4° |
| C33 | C34 | H37 | 118.8° | 119.6° |
| C31 | C35 | C38 | 124.7° | 121.3° |
| C31 | C35 | C36 | 120.2° | 119.3° |
| N1 | C5 | C4 | 118.6° | 121.3° |
| C5 | C4 | C3 | 120.6° | 119.8° |
| C5 | C4 | H2 | 119.7° | 120.1° |
| C2 | C3 | C4 | 119.2° | 121.0° |
| C3 | C2 | H29 | 119.6° | 119.6° |
| C2 | C3 | H34 | 120.4° | 119.5° |
| C33 | C32 | C36 | 121.1° | 119.9° |
| C33 | C32 | H35 | 119.4° | 120.0° |
| C32 | C33 | H36 | 119.7° | 119.4° |
| C38 | C35 | C36 | 115.0° | 119.4° |
| C35 | C38 | C39 | 124.1° | 119.7° |
| C35 | C38 | H39 | 117.9° | 120.2° |
| C35 | C36 | C32 | 118.8° | 119.5° |
| C35 | C36 | C37 | 120.5° | 119.3° |
| C3 | C4 | H2 | 119.7° | 120.1° |
| C4 | C3 | H34 | 120.4° | 119.5° |
| C38 | C39 | C40 | 119.9° | 120.9° |
| C39 | C38 | H39 | 118.0° | 120.2° |
| C38 | C39 | H40 | 120.0° | 119.6° |
| C32 | C36 | C37 | 120.7° | 121.2° |
| C36 | C32 | H35 | 119.5° | 120.1° |
| C36 | C37 | C40 | 121.9° | 119.7° |
| C36 | C37 | H38 | 119.0° | 120.1° |
| C39 | C40 | C37 | 118.5° | 121.0° |
| C40 | C39 | H40 | 120.0° | 119.5° |
| C39 | C40 | H41 | 120.8° | 119.5° |
| C40 | C37 | H38 | 119.1° | 120.2° |
| C37 | C40 | H41 | 120.7° | 119.5° |
| H3 | C10 | H4 | 109.5° | 109.1° |
| H5 | C13 | H6 | 109.5° | 109.7° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H13 | C22 | H14 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.3° |
| H20 | C12 | H21 | 109.4° | 109.8° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.5° |
| H27 | C19 | H28 | 109.4° | 109.4° |
| H30 | C23 | H31 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C22 | C21 | H13 | 120.2° | 120.0° |
| C19 | C22 | C21 | H14 | 120.2° | 120.0° |
| C22 | C19 | N4 | H27 | 119.4° | 120.0° |
| C22 | C19 | N4 | H28 | 119.4° | 120.1° |
| C22 | C19 | N4 | C23 | 153.0° | 174.1° |
| C22 | C19 | N4 | C20 | 83.1° | 61.8° |
| C19 | C22 | C21 | C18 | 20.0° | 57.6° |
| C19 | C22 | C21 | H11 | 140.4° | 62.2° |
| C19 | C22 | C21 | H12 | 100.4° | 177.6° |
| C19 | C22 | H13 | H14 | 119.5° | 120.1° |
| C22 | C19 | H27 | H28 | 121.7° | 120.0° |
| C21 | C22 | C19 | N4 | 43.0° | 59.2° |
| C22 | C21 | C18 | H11 | 120.4° | 119.9° |
| C22 | C21 | C18 | H12 | 120.4° | 120.0° |
| C22 | C21 | C18 | C20 | 52.4° | 57.6° |
| C22 | C21 | C18 | C17 | 72.2° | 177.5° |
| C22 | C21 | H11 | H12 | 118.8° | 120.2° |
| C21 | C22 | H13 | H14 | 119.5° | 120.1° |
| C22 | C21 | C18 | H26 | 169.1° | 62.3° |
| C21 | C22 | C19 | H27 | 162.5° | 179.2° |
| C21 | C22 | C19 | H28 | 76.4° | 60.9° |
| C19 | N4 | C23 | C20 | 120.8° | 124.2° |
| C19 | N4 | C23 | C24 | 100.6° | 66.1° |
| C19 | N4 | C20 | C18 | 47.9° | 61.8° |
| C19 | N4 | C20 | H9 | 167.8° | 58.2° |
| C19 | N4 | C20 | H10 | 72.1° | 178.3° |
| N4 | C19 | C22 | H13 | 163.2° | 60.7° |
| N4 | C19 | C22 | H14 | 77.1° | 179.2° |
| N4 | C19 | H27 | H28 | 121.8° | 120.0° |
| C19 | N4 | C23 | H30 | 139.3° | 173.9° |
| C19 | N4 | C23 | H31 | 19.6° | 54.0° |
| N4 | C23 | C24 | H30 | 120.2° | 120.0° |
| N4 | C23 | C24 | H31 | 120.2° | 120.0° |
| N4 | C23 | C24 | C27 | 75.0° | 90.0° |
| N4 | C23 | C24 | C28 | 107.2° | 90.2° |
| C23 | N4 | C20 | C18 | 169.2° | 174.1° |
| C23 | N4 | C20 | H9 | 70.9° | 65.9° |
| C23 | N4 | C20 | H10 | 49.3° | 54.2° |
| C23 | N4 | C19 | H27 | 33.6° | 54.1° |
| C23 | N4 | C19 | H28 | 87.6° | 65.8° |
| N4 | C23 | H30 | H31 | 119.5° | 120.0° |
| C24 | C23 | N4 | C20 | 20.2° | 169.8° |
| C23 | C24 | C27 | C28 | 177.9° | 179.8° |
| C23 | C24 | C27 | C26 | 179.0° | 179.7° |
| C23 | C24 | C28 | C29 | 178.6° | 179.7° |
| C23 | C24 | C28 | H16 | 1.5° | 0.2° |
| C24 | C23 | H30 | H31 | 119.5° | 120.0° |
| C23 | C24 | C27 | H32 | 1.0° | 0.3° |
| N4 | C20 | C18 | C21 | 17.3° | 59.2° |
| N4 | C20 | C18 | H9 | 119.9° | 120.0° |
| N4 | C20 | C18 | H10 | 119.9° | 120.0° |
| N4 | C20 | C18 | C17 | 110.9° | 179.1° |
| N4 | C20 | H9 | H10 | 120.3° | 120.0° |
| N4 | C20 | C18 | H26 | 133.9° | 60.7° |
| C20 | N4 | C19 | H27 | 157.5° | 178.2° |
| C20 | N4 | C19 | H28 | 36.3° | 58.3° |
| C20 | N4 | C23 | H30 | 99.9° | 49.7° |
| C20 | N4 | C23 | H31 | 140.4° | 70.2° |
| C21 | C18 | C20 | C17 | 128.2° | 119.9° |
| C21 | C18 | C20 | H26 | 116.5° | 119.9° |
| C21 | C18 | C17 | H26 | 118.3° | 120.1° |
| C21 | C18 | C17 | N3 | 108.2° | 60.2° |
| C21 | C18 | C17 | O1 | 72.5° | 119.8° |
| C21 | C18 | C20 | H9 | 102.6° | 60.8° |
| C21 | C18 | C20 | H10 | 137.3° | 179.1° |
| C18 | C21 | H11 | H12 | 118.8° | 120.1° |
| C18 | C21 | C22 | H13 | 100.2° | 62.3° |
| C18 | C21 | C22 | H14 | 140.2° | 177.6° |
| C24 | C27 | C26 | H32 | 180.0° | 180.0° |
| C27 | C24 | C28 | C29 | 0.7° | 0.1° |
| C24 | C27 | C26 | C25 | 1.0° | 0.0° |
| C24 | C27 | C26 | H15 | 178.9° | 180.0° |
| C27 | C24 | C28 | H16 | 179.3° | 180.0° |
| C27 | C24 | C23 | H30 | 164.9° | 150.0° |
| C27 | C24 | C23 | H31 | 45.2° | 30.0° |
| C28 | C24 | C27 | C26 | 1.1° | 0.1° |
| C24 | C28 | C29 | H16 | 180.0° | 179.9° |
| C24 | C28 | C29 | C25 | 0.2° | 0.1° |
| C28 | C24 | C23 | H30 | 12.9° | 29.8° |
| C28 | C24 | C23 | H31 | 132.6° | 149.8° |
| C28 | C24 | C27 | H32 | 178.9° | 179.9° |
| C24 | C28 | C29 | H33 | 179.8° | 179.9° |
| C27 | C26 | C25 | H15 | 180.0° | 179.9° |
| C27 | C26 | C25 | C29 | 0.5° | 0.1° |
| C27 | C26 | C25 | C30 | 179.1° | 180.0° |
| C20 | C18 | C17 | H26 | 115.1° | 120.2° |
| C20 | C18 | C17 | N3 | 18.4° | 180.0° |
| C20 | C18 | C17 | O1 | 160.9° | 0.1° |
| C18 | C20 | H9 | H10 | 120.3° | 120.0° |
| C20 | C18 | C21 | H11 | 172.8° | 62.2° |
| C20 | C18 | C21 | H12 | 68.0° | 177.6° |
| C28 | C29 | C25 | C26 | 0.0° | 0.0° |
| C28 | C29 | C25 | H33 | 180.0° | 180.0° |
| C28 | C29 | C25 | C30 | 178.6° | 179.9° |
| C18 | C17 | N3 | O1 | 179.3° | 179.9° |
| C18 | C17 | N3 | C16 | 179.6° | 180.0° |
| C18 | C17 | N3 | H1 | 0.4° | 0.0° |
| C17 | C18 | C20 | H9 | 129.2° | 59.1° |
| C17 | C18 | C20 | H10 | 9.1° | 60.9° |
| C17 | C18 | C21 | H11 | 48.2° | 57.7° |
| C17 | C18 | C21 | H12 | 167.4° | 62.5° |
| C26 | C25 | C29 | C30 | 178.6° | 179.9° |
| C26 | C25 | C30 | O2 | 5.2° | 0.1° |
| C26 | C25 | C30 | N5 | 172.6° | 180.0° |
| C25 | C26 | C27 | H32 | 179.0° | 180.0° |
| C26 | C25 | C29 | H33 | 180.0° | 180.0° |
| C14 | C15 | C16 | H7 | 120.8° | 120.0° |
| C14 | C15 | C16 | H8 | 120.9° | 120.0° |
| C14 | C15 | C16 | N3 | 172.6° | 180.0° |
| C15 | C14 | N2 | H22 | 119.9° | 120.0° |
| C15 | C14 | N2 | H23 | 119.9° | 120.0° |
| C15 | C14 | N2 | C7 | 174.3° | 175.0° |
| C14 | C15 | H7 | H8 | 117.4° | 120.1° |
| C15 | C14 | H22 | H23 | 120.4° | 120.0° |
| C14 | C15 | C16 | H24 | 66.7° | 60.0° |
| C14 | C15 | C16 | H25 | 52.0° | 60.0° |
| C15 | C14 | N2 | H42 | 63.3° | 51.0° |
| C15 | C16 | N3 | C17 | 156.6° | 180.0° |
| C15 | C16 | N3 | H24 | 120.7° | 119.9° |
| C15 | C16 | N3 | H25 | 120.6° | 120.0° |
| C16 | C15 | C14 | N2 | 96.7° | 180.0° |
| C15 | C16 | N3 | H1 | 23.4° | 0.0° |
| C16 | C15 | H7 | H8 | 117.4° | 120.0° |
| C16 | C15 | C14 | H22 | 143.4° | 60.0° |
| C16 | C15 | C14 | H23 | 23.2° | 60.0° |
| C15 | C16 | H24 | H25 | 118.0° | 120.0° |
| C17 | N3 | C16 | H1 | 180.0° | 180.0° |
| C17 | N3 | C16 | H24 | 82.7° | 60.1° |
| C17 | N3 | C16 | H25 | 36.0° | 60.0° |
| N3 | C17 | C18 | H26 | 133.4° | 59.9° |
| C16 | N3 | C17 | O1 | 0.3° | 0.0° |
| N3 | C16 | C15 | H7 | 51.8° | 60.0° |
| N3 | C16 | C15 | H8 | 66.5° | 60.1° |
| N3 | C16 | H24 | H25 | 118.0° | 120.1° |
| O1 | C17 | N3 | H1 | 179.7° | 180.0° |
| O1 | C17 | C18 | H26 | 45.8° | 120.1° |
| C29 | C25 | C30 | O2 | 176.3° | 180.0° |
| C29 | C25 | C30 | N5 | 5.9° | 0.1° |
| C29 | C25 | C26 | H15 | 179.5° | 180.0° |
| C25 | C29 | C28 | H16 | 179.8° | 179.9° |
| C14 | N2 | C7 | H42 | 122.4° | 124.0° |
| C14 | N2 | C7 | C9 | 121.9° | 95.1° |
| C14 | N2 | C7 | C6 | 90.2° | 85.0° |
| N2 | C14 | C15 | H7 | 142.5° | 60.1° |
| N2 | C14 | C15 | H8 | 24.2° | 60.0° |
| N2 | C14 | H22 | H23 | 120.4° | 120.0° |
| C25 | C30 | O2 | N5 | 178.0° | 179.9° |
| C25 | C30 | N5 | C31 | 178.4° | 174.4° |
| C30 | C25 | C26 | H15 | 0.9° | 0.1° |
| C30 | C25 | C29 | H33 | 1.4° | 0.1° |
| C25 | C30 | N5 | H44 | 1.6° | 5.5° |
| C13 | C10 | C9 | H3 | 120.9° | 120.4° |
| C13 | C10 | C9 | H4 | 120.9° | 120.3° |
| C10 | C13 | C12 | H5 | 120.2° | 119.8° |
| C10 | C13 | C12 | H6 | 120.2° | 119.7° |
| C10 | C13 | C12 | C11 | 56.2° | 70.1° |
| C13 | C10 | C9 | C7 | 167.3° | 162.8° |
| C13 | C10 | C9 | C8 | 26.7° | 17.3° |
| C13 | C10 | H3 | H4 | 117.2° | 119.4° |
| C10 | C13 | H5 | H6 | 119.2° | 120.6° |
| C10 | C13 | C12 | H20 | 176.5° | 49.5° |
| C10 | C13 | C12 | H21 | 64.0° | 170.2° |
| C9 | C10 | C13 | C12 | 41.6° | 50.8° |
| C10 | C9 | C7 | N2 | 43.5° | 0.1° |
| C10 | C9 | C7 | C8 | 166.0° | 180.0° |
| C10 | C9 | C7 | C6 | 169.7° | 179.8° |
| C10 | C9 | C8 | C11 | 26.8° | 0.3° |
| C10 | C9 | C8 | N1 | 170.1° | 179.7° |
| C9 | C10 | H3 | H4 | 117.2° | 119.4° |
| C9 | C10 | C13 | H5 | 78.6° | 170.6° |
| C9 | C10 | C13 | H6 | 161.9° | 68.8° |
| C13 | C12 | C11 | H20 | 120.2° | 119.6° |
| C13 | C12 | C11 | H21 | 120.2° | 119.7° |
| C13 | C12 | C11 | C8 | 55.5° | 51.5° |
| C12 | C13 | C10 | H3 | 79.3° | 171.2° |
| C12 | C13 | C10 | H4 | 162.5° | 69.4° |
| C12 | C13 | H5 | H6 | 119.2° | 120.5° |
| C13 | C12 | C11 | H18 | 64.9° | 68.8° |
| C13 | C12 | C11 | H19 | 175.8° | 171.7° |
| C13 | C12 | H20 | H21 | 119.3° | 120.5° |
| N2 | C7 | C9 | C6 | 146.8° | 179.9° |
| N2 | C7 | C9 | C8 | 150.5° | 180.0° |
| N2 | C7 | C6 | C1 | 30.2° | 0.1° |
| N2 | C7 | C6 | C5 | 149.2° | 179.9° |
| C7 | N2 | C14 | H22 | 54.4° | 65.0° |
| C7 | N2 | C14 | H23 | 65.9° | 55.1° |
| O2 | C30 | N5 | C31 | 0.7° | 5.5° |
| O2 | C30 | N5 | H44 | 179.3° | 174.5° |
| C30 | N5 | C31 | H44 | 180.0° | 180.0° |
| C30 | N5 | C31 | C34 | 53.5° | 24.8° |
| C30 | N5 | C31 | C35 | 125.6° | 155.4° |
| C12 | C11 | C8 | C9 | 41.1° | 17.8° |
| C12 | C11 | C8 | H18 | 120.4° | 120.3° |
| C12 | C11 | C8 | H19 | 120.3° | 120.2° |
| C12 | C11 | C8 | N1 | 154.2° | 162.2° |
| C11 | C12 | C13 | H5 | 64.0° | 170.1° |
| C11 | C12 | C13 | H6 | 176.5° | 49.5° |
| C12 | C11 | H18 | H19 | 118.9° | 119.4° |
| C11 | C12 | H20 | H21 | 119.3° | 120.6° |
| C7 | C9 | C8 | C11 | 166.7° | 179.7° |
| C7 | C9 | C8 | N1 | 3.6° | 0.2° |
| C9 | C7 | C6 | C1 | 177.7° | 180.0° |
| C9 | C7 | C6 | C5 | 1.7° | 0.0° |
| C7 | C9 | C10 | H3 | 71.7° | 42.4° |
| C7 | C9 | C10 | H4 | 46.4° | 77.0° |
| C9 | C7 | N2 | H42 | 115.7° | 140.9° |
| C8 | C9 | C7 | C6 | 3.7° | 0.2° |
| C9 | C8 | C11 | N1 | 164.7° | 179.9° |
| C9 | C8 | N1 | C5 | 1.1° | 0.2° |
| C8 | C9 | C10 | H3 | 94.3° | 137.6° |
| C8 | C9 | C10 | H4 | 147.5° | 103.0° |
| C9 | C8 | C11 | H18 | 79.3° | 102.5° |
| C9 | C8 | C11 | H19 | 161.4° | 138.0° |
| C7 | C6 | C1 | C5 | 179.4° | 180.0° |
| C7 | C6 | C1 | C2 | 179.6° | 180.0° |
| C7 | C6 | C5 | N1 | 0.8° | 0.0° |
| C7 | C6 | C5 | C4 | 179.9° | 180.0° |
| C7 | C6 | C1 | H17 | 0.4° | 0.0° |
| C6 | C7 | N2 | H42 | 32.2° | 38.9° |
| N5 | C31 | C34 | C35 | 179.1° | 179.8° |
| N5 | C31 | C34 | C33 | 179.0° | 179.7° |
| N5 | C31 | C35 | C38 | 0.4° | 0.2° |
| N5 | C31 | C35 | C36 | 179.3° | 179.8° |
| N5 | C31 | C34 | H37 | 1.0° | 0.2° |
| C11 | C8 | N1 | C5 | 165.1° | 179.7° |
| C8 | C11 | H18 | H19 | 118.9° | 119.5° |
| C8 | C11 | C12 | H20 | 175.7° | 68.1° |
| C8 | C11 | C12 | H21 | 64.7° | 171.2° |
| C8 | N1 | C5 | C6 | 1.1° | 0.1° |
| C8 | N1 | C5 | C4 | 179.8° | 179.9° |
| N1 | C8 | C11 | H18 | 85.4° | 77.5° |
| N1 | C8 | C11 | H19 | 33.9° | 42.1° |
| C6 | C1 | C2 | H17 | 180.0° | 180.0° |
| C1 | C6 | C5 | N1 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C6 | C1 | C2 | C3 | 0.9° | 0.0° |
| C6 | C1 | C2 | H29 | 179.1° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.0° |
| C6 | C5 | N1 | C4 | 179.1° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H2 | 179.9° | 179.9° |
| C5 | C6 | C1 | H17 | 179.8° | 180.0° |
| C1 | C2 | C3 | H29 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.5° | 0.0° |
| C1 | C2 | C3 | H34 | 178.5° | 180.0° |
| C31 | C34 | C33 | H37 | 180.0° | 179.9° |
| C31 | C34 | C33 | C32 | 1.0° | 0.0° |
| C34 | C31 | C35 | C38 | 179.5° | 180.0° |
| C34 | C31 | C35 | C36 | 0.2° | 0.0° |
| C31 | C34 | C33 | H36 | 179.0° | 179.9° |
| C34 | C31 | N5 | H44 | 126.5° | 155.1° |
| C33 | C34 | C31 | C35 | 0.1° | 0.1° |
| C34 | C33 | C32 | H36 | 180.0° | 179.9° |
| C34 | C33 | C32 | C36 | 1.5° | 0.1° |
| C34 | C33 | C32 | H35 | 178.5° | 180.0° |
| C31 | C35 | C38 | C36 | 179.7° | 180.0° |
| C31 | C35 | C38 | C39 | 179.4° | 180.0° |
| C31 | C35 | C36 | C32 | 0.3° | 0.0° |
| C31 | C35 | C36 | C37 | 179.9° | 179.9° |
| C35 | C31 | C34 | H37 | 179.8° | 180.0° |
| C31 | C35 | C38 | H39 | 0.6° | 0.0° |
| C35 | C31 | N5 | H44 | 54.4° | 24.7° |
| N1 | C5 | C4 | C3 | 179.2° | 180.0° |
| N1 | C5 | C4 | H2 | 0.8° | 0.1° |
| C5 | C4 | C3 | C2 | 1.0° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | H34 | 179.0° | 180.0° |
| C2 | C3 | C4 | H34 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 179.0° | 179.9° |
| C3 | C2 | C1 | H17 | 179.1° | 180.0° |
| C33 | C32 | C36 | C35 | 1.1° | 0.1° |
| C33 | C32 | C36 | H35 | 180.0° | 179.9° |
| C33 | C32 | C36 | C37 | 179.0° | 180.0° |
| C32 | C33 | C34 | H37 | 179.0° | 179.9° |
| C35 | C38 | C39 | H39 | 180.0° | 180.0° |
| C38 | C35 | C36 | C32 | 180.0° | 179.9° |
| C38 | C35 | C36 | C37 | 0.2° | 0.0° |
| C35 | C38 | C39 | C40 | 1.1° | 0.0° |
| C35 | C38 | C39 | H40 | 178.9° | 180.0° |
| C36 | C35 | C38 | C39 | 0.9° | 0.0° |
| C35 | C36 | C32 | C37 | 179.8° | 179.9° |
| C35 | C36 | C37 | C40 | 0.3° | 0.1° |
| C35 | C36 | C32 | H35 | 178.9° | 180.0° |
| C35 | C36 | C37 | H38 | 179.7° | 180.0° |
| C36 | C35 | C38 | H39 | 179.1° | 180.0° |
| C4 | C3 | C2 | H29 | 178.5° | 180.0° |
| C38 | C39 | C40 | H40 | 180.0° | 180.0° |
| C38 | C39 | C40 | C37 | 0.5° | 0.0° |
| C38 | C39 | C40 | H41 | 179.4° | 179.9° |
| C32 | C36 | C37 | C40 | 179.5° | 179.9° |
| C36 | C32 | C33 | H36 | 178.5° | 180.0° |
| C32 | C36 | C37 | H38 | 0.5° | 0.1° |
| C36 | C37 | C40 | C39 | 0.2° | 0.0° |
| C36 | C37 | C40 | H38 | 180.0° | 180.0° |
| C37 | C36 | C32 | H35 | 1.0° | 0.1° |
| C36 | C37 | C40 | H41 | 179.9° | 180.0° |
| C39 | C40 | C37 | H41 | 180.0° | 179.9° |
| C39 | C40 | C37 | H38 | 179.8° | 180.0° |
| C40 | C39 | C38 | H39 | 178.9° | 180.0° |
| C37 | C40 | C39 | H40 | 179.5° | 180.0° |
| H1 | N3 | C16 | H24 | 97.3° | 119.9° |
| H1 | N3 | C16 | H25 | 144.0° | 120.0° |
| H2 | C4 | C3 | H34 | 1.0° | 0.1° |
| H3 | C10 | C13 | H5 | 160.5° | 69.0° |
| H3 | C10 | C13 | H6 | 41.0° | 51.6° |
| H4 | C10 | C13 | H5 | 42.3° | 50.4° |
| H4 | C10 | C13 | H6 | 77.2° | 170.9° |
| H5 | C13 | C12 | H20 | 56.3° | 70.3° |
| H5 | C13 | C12 | H21 | 175.8° | 50.4° |
| H6 | C13 | C12 | H20 | 63.3° | 169.2° |
| H6 | C13 | C12 | H21 | 56.3° | 70.2° |
| H7 | C15 | C14 | H22 | 22.6° | 59.9° |
| H7 | C15 | C14 | H23 | 97.7° | 180.0° |
| H7 | C15 | C16 | H24 | 172.4° | 59.9° |
| H7 | C15 | C16 | H25 | 68.9° | NaN° |
| H8 | C15 | C14 | H22 | 95.7° | 180.0° |
| H8 | C15 | C14 | H23 | 144.0° | 59.9° |
| H8 | C15 | C16 | H24 | 54.1° | 180.0° |
| H8 | C15 | C16 | H25 | 172.8° | 59.9° |
| H9 | C20 | C18 | H26 | 14.0° | 179.3° |
| H10 | C20 | C18 | H26 | 106.2° | 59.3° |
| H11 | C21 | C22 | H13 | 20.2° | 177.8° |
| H11 | C21 | C22 | H14 | 99.4° | 57.7° |
| H11 | C21 | C18 | H26 | 70.5° | 177.9° |
| H12 | C21 | C22 | H13 | 139.4° | 57.7° |
| H12 | C21 | C22 | H14 | 19.8° | 62.4° |
| H12 | C21 | C18 | H26 | 48.7° | 57.7° |
| H13 | C22 | C19 | H27 | 77.4° | 59.3° |
| H13 | C22 | C19 | H28 | 43.8° | 179.2° |
| H14 | C22 | C19 | H27 | 42.3° | 60.9° |
| H14 | C22 | C19 | H28 | 163.4° | 59.1° |
| H15 | C26 | C27 | H32 | 1.0° | 0.1° |
| H16 | C28 | C29 | H33 | 0.2° | 0.0° |
| H17 | C1 | C2 | H29 | 0.9° | 0.0° |
| H18 | C11 | C12 | H20 | 55.4° | 171.5° |
| H18 | C11 | C12 | H21 | 174.9° | 50.9° |
| H19 | C11 | C12 | H20 | 63.9° | 52.1° |
| H19 | C11 | C12 | H21 | 55.6° | 68.6° |
| H22 | C14 | N2 | H42 | 176.8° | 171.0° |
| H23 | C14 | N2 | H42 | 56.5° | 68.9° |
| H29 | C2 | C3 | H34 | 1.5° | 0.1° |
| H35 | C32 | C33 | H36 | 1.5° | 0.1° |
| H36 | C33 | C34 | H37 | 1.0° | 0.0° |
| H38 | C37 | C40 | H41 | 0.1° | 0.0° |
| H39 | C38 | C39 | H40 | 1.1° | 0.0° |
| H40 | C39 | C40 | H41 | 0.5° | 0.0° |
