T1F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.55Å | 1.53Å | |
| C22 | C23 | sing | 1.55Å | 1.53Å | |
| C21 | C20 | sing | 1.54Å | 1.51Å | |
| C23 | C19 | sing | 1.54Å | 1.51Å | |
| C19 | C20 | sing | 1.54Å | 1.51Å | |
| C19 | N3 | sing | 1.46Å | 1.48Å | |
| N3 | N4 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C10 | sing | 1.35Å | 1.35Å | Aromatic |
| N4 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.45Å | |
| C11 | C9 | sing | 1.41Å | 1.48Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.46Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C35 | C34 | sing | 1.53Å | 1.53Å | |
| C35 | C36 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C30 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C33 | sing | 1.54Å | 1.54Å | |
| C8 | C24 | sing | 1.51Å | 1.50Å | |
| C8 | N2 | sing | 1.46Å | 1.47Å | |
| C29 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C36 | N6 | sing | 1.48Å | 1.44Å | |
| C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| O1 | C31 | doub | 1.22Å | 1.25Å | |
| N2 | C31 | sing | 1.35Å | 1.42Å | |
| N2 | C7 | sing | 1.36Å | 1.35Å | |
| O2 | C32 | doub | 1.21Å | 1.22Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| N6 | C39 | sing | 1.37Å | 1.33Å | |
| C31 | C4 | sing | 1.41Å | 1.48Å | |
| C33 | C39 | sing | 1.52Å | 1.52Å | |
| C33 | C38 | sing | 1.53Å | 1.53Å | |
| C33 | N5 | sing | 1.46Å | 1.46Å | |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.35Å | 1.40Å | |
| C39 | O3 | doub | 1.21Å | 1.22Å | |
| C32 | N5 | sing | 1.35Å | 1.35Å | |
| C32 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | N1 | sing | 1.47Å | 1.44Å | |
| C2 | C1 | sing | 1.54Å | 1.53Å | |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.40Å | |
| C4 | C5 | doub | 1.37Å | 1.38Å | |
| C6 | C5 | sing | 1.40Å | 1.39Å | |
| N1 | C3 | sing | 1.34Å | 1.33Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C3 | N | sing | 1.34Å | 1.33Å | |
| C3 | O | doub | 1.22Å | 1.23Å | |
| N | C | sing | 1.47Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å | |
| C36 | H14 | sing | 1.09Å | 1.10Å | |
| C37 | H15 | sing | 1.09Å | 1.10Å | |
| C37 | H16 | sing | 1.09Å | 1.10Å | |
| C38 | H17 | sing | 1.09Å | 1.10Å | |
| C38 | H18 | sing | 1.09Å | 1.10Å | |
| C35 | H19 | sing | 1.09Å | 1.10Å | |
| C35 | H20 | sing | 1.09Å | 1.10Å | |
| C34 | H21 | sing | 1.09Å | 1.10Å | |
| C34 | H22 | sing | 1.09Å | 1.10Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å | |
| C | H26 | sing | 1.09Å | 1.10Å | |
| C30 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H28 | sing | 1.08Å | 1.08Å | |
| C28 | H29 | sing | 1.09Å | 1.10Å | |
| C28 | H30 | sing | 1.09Å | 1.10Å | |
| C28 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.08Å | 1.08Å | |
| C25 | H33 | sing | 1.08Å | 1.08Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C20 | H41 | sing | 1.09Å | 1.10Å | |
| C20 | H42 | sing | 1.09Å | 1.10Å | |
| C18 | H43 | sing | 1.08Å | 1.08Å | |
| C17 | H44 | sing | 1.08Å | 1.08Å | |
| C16 | H45 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 107.9° | 102.7° |
| C22 | C21 | C20 | 106.0° | 104.2° |
| C21 | C22 | H37 | 109.9° | 110.8° |
| C21 | C22 | H38 | 109.9° | 110.8° |
| C22 | C21 | H39 | 110.3° | 110.5° |
| C22 | C21 | H40 | 110.3° | 110.5° |
| C22 | C23 | C19 | 102.2° | 104.2° |
| C22 | C23 | H35 | 111.3° | 110.5° |
| C22 | C23 | H36 | 111.2° | 110.6° |
| C23 | C22 | H37 | 109.9° | 110.8° |
| C23 | C22 | H38 | 109.9° | 110.7° |
| C21 | C20 | C19 | 102.5° | 106.6° |
| C20 | C21 | H39 | 110.3° | 110.5° |
| C20 | C21 | H40 | 110.3° | 110.6° |
| C21 | C20 | H41 | 111.2° | 110.0° |
| C21 | C20 | H42 | 111.2° | 110.1° |
| C23 | C19 | C20 | 106.3° | 106.6° |
| C23 | C19 | N3 | 114.4° | 110.1° |
| C23 | C19 | H34 | 106.6° | 110.1° |
| C19 | C23 | H35 | 111.2° | 110.5° |
| C19 | C23 | H36 | 111.2° | 110.5° |
| C20 | C19 | N3 | 115.5° | 110.0° |
| C20 | C19 | H34 | 106.5° | 110.0° |
| C19 | C20 | H41 | 111.2° | 110.0° |
| C19 | C20 | H42 | 111.2° | 110.0° |
| C19 | N3 | N4 | 108.2° | 126.0° |
| C19 | N3 | C10 | 137.6° | 125.9° |
| N3 | C19 | H34 | 106.9° | 110.0° |
| N4 | N3 | C10 | 114.0° | 108.1° |
| N3 | N4 | C11 | 106.4° | 108.1° |
| N3 | C10 | C9 | 104.5° | 108.0° |
| N3 | C10 | H8 | 127.7° | 126.0° |
| N4 | C11 | C12 | 122.5° | 126.1° |
| N4 | C11 | C9 | 107.7° | 107.9° |
| C10 | C9 | C11 | 107.4° | 107.8° |
| C10 | C9 | C8 | 124.2° | 126.1° |
| C9 | C10 | H8 | 127.8° | 126.0° |
| C12 | C11 | C9 | 129.8° | 126.0° |
| C11 | C12 | C18 | 118.7° | 120.1° |
| C11 | C12 | C13 | 120.9° | 120.1° |
| C11 | C9 | C8 | 128.2° | 126.1° |
| C17 | C18 | C12 | 119.5° | 119.9° |
| C18 | C17 | C16 | 121.4° | 120.1° |
| C17 | C18 | H43 | 120.2° | 120.0° |
| C18 | C17 | H44 | 119.3° | 119.9° |
| C18 | C12 | C13 | 120.3° | 119.7° |
| C12 | C18 | H43 | 120.2° | 120.1° |
| C17 | C16 | C15 | 120.3° | 120.3° |
| C16 | C17 | H44 | 119.3° | 120.0° |
| C17 | C16 | H45 | 119.8° | 119.9° |
| C12 | C13 | C15 | 118.3° | 119.9° |
| C12 | C13 | C14 | 119.5° | 120.0° |
| C9 | C8 | C24 | 118.8° | 109.4° |
| C9 | C8 | N2 | 110.0° | 109.5° |
| C9 | C8 | H7 | 104.8° | 109.5° |
| C34 | C35 | C36 | 109.0° | 109.8° |
| C35 | C34 | C33 | 110.0° | 109.4° |
| C34 | C35 | H19 | 109.6° | 109.4° |
| C34 | C35 | H20 | 109.6° | 109.4° |
| C35 | C34 | H21 | 109.3° | 109.5° |
| C35 | C34 | H22 | 109.3° | 109.5° |
| C35 | C36 | C37 | 110.3° | 108.6° |
| C35 | C36 | N6 | 106.1° | 108.1° |
| C35 | C36 | H14 | 110.3° | 111.0° |
| C36 | C35 | H19 | 109.6° | 109.3° |
| C36 | C35 | H20 | 109.6° | 109.5° |
| C16 | C15 | C13 | 120.2° | 120.1° |
| C16 | C15 | H12 | 119.9° | 120.0° |
| C15 | C16 | H45 | 119.9° | 119.9° |
| C15 | C13 | C14 | 122.2° | 120.1° |
| C13 | C15 | H12 | 119.9° | 119.9° |
| C13 | C14 | H9 | 109.5° | 109.5° |
| C13 | C14 | H10 | 109.5° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.5° |
| C29 | C30 | C24 | 121.0° | 120.0° |
| C30 | C29 | C27 | 121.1° | 120.0° |
| C29 | C30 | H27 | 119.5° | 120.0° |
| C30 | C29 | H28 | 119.5° | 120.0° |
| C30 | C24 | C8 | 119.1° | 120.0° |
| C30 | C24 | C25 | 117.7° | 120.0° |
| C24 | C30 | H27 | 119.5° | 120.0° |
| C34 | C33 | C39 | 107.6° | 107.1° |
| C34 | C33 | C38 | 108.8° | 108.3° |
| C34 | C33 | N5 | 112.4° | 110.9° |
| C33 | C34 | H21 | 109.3° | 109.6° |
| C33 | C34 | H22 | 109.3° | 109.3° |
| C24 | C8 | N2 | 111.9° | 109.4° |
| C8 | C24 | C25 | 123.1° | 120.0° |
| C24 | C8 | H7 | 104.8° | 109.5° |
| C8 | N2 | C31 | 120.6° | 119.6° |
| C8 | N2 | C7 | 120.3° | 119.6° |
| N2 | C8 | H7 | 105.1° | 109.5° |
| C29 | C27 | C28 | 119.8° | 120.0° |
| C29 | C27 | C26 | 119.5° | 120.0° |
| C27 | C29 | H28 | 119.5° | 120.0° |
| C37 | C36 | N6 | 108.0° | 108.1° |
| C36 | C37 | C38 | 109.6° | 109.8° |
| C37 | C36 | H14 | 110.4° | 110.5° |
| C36 | C37 | H15 | 109.4° | 109.4° |
| C36 | C37 | H16 | 109.4° | 109.4° |
| C36 | N6 | C39 | 115.9° | 113.5° |
| C36 | N6 | H13 | 122.1° | 123.2° |
| N6 | C36 | H14 | 111.6° | 110.5° |
| C24 | C25 | C26 | 121.4° | 120.0° |
| C24 | C25 | H33 | 119.3° | 120.0° |
| O1 | C31 | N2 | 123.2° | 120.0° |
| O1 | C31 | C4 | 117.3° | 120.0° |
| C31 | N2 | C7 | 119.1° | 120.8° |
| N2 | C31 | C4 | 119.5° | 119.9° |
| N2 | C7 | C6 | 121.8° | 120.8° |
| N2 | C7 | H6 | 119.1° | 119.6° |
| O2 | C32 | N5 | 124.8° | 120.0° |
| O2 | C32 | C1 | 118.0° | 120.0° |
| C37 | C38 | C33 | 109.8° | 109.6° |
| C38 | C37 | H15 | 109.4° | 109.4° |
| C38 | C37 | H16 | 109.4° | 109.4° |
| C37 | C38 | H17 | 109.4° | 109.4° |
| C37 | C38 | H18 | 109.4° | 109.4° |
| N6 | C39 | C33 | 113.4° | 113.3° |
| N6 | C39 | O3 | 123.6° | 123.4° |
| C39 | N6 | H13 | 122.0° | 123.2° |
| C31 | C4 | N1 | 121.0° | 120.4° |
| C31 | C4 | C5 | 118.5° | 119.2° |
| C39 | C33 | C38 | 104.1° | 107.7° |
| C39 | C33 | N5 | 112.5° | 110.9° |
| C33 | C39 | O3 | 123.1° | 123.4° |
| C38 | C33 | N5 | 111.1° | 111.7° |
| C33 | C38 | H17 | 109.4° | 109.6° |
| C33 | C38 | H18 | 109.4° | 109.3° |
| C33 | N5 | C32 | 125.3° | 120.0° |
| C33 | N5 | H23 | 117.3° | 120.0° |
| C28 | C27 | C26 | 120.7° | 120.0° |
| C27 | C28 | H29 | 109.5° | 109.4° |
| C27 | C28 | H30 | 109.4° | 109.5° |
| C27 | C28 | H31 | 109.4° | 109.4° |
| C27 | C26 | C25 | 119.3° | 120.0° |
| C27 | C26 | H32 | 120.3° | 120.0° |
| C7 | C6 | C5 | 121.8° | 120.1° |
| C7 | C6 | H5 | 119.1° | 119.9° |
| C6 | C7 | H6 | 119.1° | 119.7° |
| N5 | C32 | C1 | 117.2° | 120.0° |
| C32 | N5 | H23 | 117.4° | 120.0° |
| C32 | C1 | C2 | 110.6° | 110.7° |
| C32 | C1 | N | 114.3° | 110.6° |
| C32 | C1 | H1 | 109.6° | 110.5° |
| N1 | C2 | C1 | 100.8° | 103.9° |
| C2 | N1 | C4 | 119.8° | 125.5° |
| C2 | N1 | C3 | 116.0° | 109.1° |
| N1 | C2 | H2 | 111.6° | 110.5° |
| N1 | C2 | H3 | 111.6° | 110.5° |
| C2 | C1 | N | 102.6° | 103.9° |
| C2 | C1 | H1 | 109.3° | 110.5° |
| C1 | C2 | H2 | 111.6° | 110.6° |
| C1 | C2 | H3 | 111.6° | 110.6° |
| C25 | C26 | H32 | 120.3° | 120.0° |
| C26 | C25 | H33 | 119.3° | 120.0° |
| N1 | C4 | C5 | 120.5° | 120.4° |
| C4 | N1 | C3 | 124.1° | 125.4° |
| C4 | C5 | C6 | 119.3° | 119.2° |
| C4 | C5 | H4 | 120.3° | 120.4° |
| C6 | C5 | H4 | 120.3° | 120.4° |
| C5 | C6 | H5 | 119.1° | 120.0° |
| N1 | C3 | N | 106.2° | 114.0° |
| N1 | C3 | O | 127.7° | 123.0° |
| C1 | N | C3 | 113.9° | 109.2° |
| C1 | N | C | 119.2° | 125.4° |
| N | C1 | H1 | 110.3° | 110.6° |
| N | C3 | O | 126.0° | 123.0° |
| C3 | N | C | 126.8° | 125.4° |
| N | C | H24 | 109.5° | 109.4° |
| N | C | H25 | 109.5° | 109.5° |
| N | C | H26 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 110.6° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H11 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.4° | 109.5° |
| H15 | C37 | H16 | 109.5° | 109.4° |
| H17 | C38 | H18 | 109.5° | 109.4° |
| H19 | C35 | H20 | 109.4° | 109.4° |
| H21 | C34 | H22 | 109.4° | 109.5° |
| H24 | C | H25 | 109.5° | 109.5° |
| H24 | C | H26 | 109.5° | 109.5° |
| H25 | C | H26 | 109.5° | 109.6° |
| H29 | C28 | H30 | 109.5° | 109.5° |
| H29 | C28 | H31 | 109.5° | 109.4° |
| H30 | C28 | H31 | 109.5° | 109.5° |
| H35 | C23 | H36 | 109.5° | 110.4° |
| H37 | C22 | H38 | 109.4° | 110.8° |
| H39 | C21 | H40 | 109.5° | 110.5° |
| H41 | C20 | H42 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H37 | 119.8° | 118.4° |
| C21 | C22 | C23 | H38 | 119.8° | 118.3° |
| C22 | C21 | C20 | H39 | 119.5° | 118.7° |
| C22 | C21 | C20 | H40 | 119.5° | 118.7° |
| C21 | C22 | C23 | C19 | 18.3° | 37.9° |
| C22 | C21 | C20 | C19 | 26.4° | 23.6° |
| C21 | C22 | C23 | H35 | 100.6° | 80.8° |
| C21 | C22 | C23 | H36 | 137.1° | 156.7° |
| C21 | C22 | H37 | H38 | 120.7° | 123.4° |
| C22 | C21 | H39 | H40 | 121.6° | 122.5° |
| C22 | C21 | C20 | H41 | 145.3° | 95.7° |
| C22 | C21 | C20 | H42 | 92.4° | 142.9° |
| C23 | C22 | C21 | C20 | 5.2° | 37.9° |
| C22 | C23 | C19 | H35 | 118.8° | 118.7° |
| C22 | C23 | C19 | H36 | 118.8° | 118.9° |
| C22 | C23 | C19 | C20 | 35.6° | 23.6° |
| C22 | C23 | C19 | N3 | 164.3° | 95.7° |
| C22 | C23 | C19 | H34 | 77.8° | 142.8° |
| C22 | C23 | H35 | H36 | 123.4° | 122.7° |
| C23 | C22 | H37 | H38 | 120.7° | 123.3° |
| C23 | C22 | C21 | H39 | 114.2° | 80.8° |
| C23 | C22 | C21 | H40 | 124.7° | 156.7° |
| C21 | C20 | C19 | C23 | 39.2° | 0.0° |
| C21 | C20 | C19 | H41 | 118.9° | 119.2° |
| C21 | C20 | C19 | H42 | 118.9° | 119.4° |
| C21 | C20 | C19 | N3 | 167.3° | 119.3° |
| C21 | C20 | C19 | H34 | 74.2° | 119.4° |
| C20 | C21 | C22 | H37 | 114.6° | 156.2° |
| C20 | C21 | C22 | H38 | 125.0° | 80.4° |
| C20 | C21 | H39 | H40 | 121.6° | 122.7° |
| C21 | C20 | H41 | H42 | 123.2° | 121.5° |
| C23 | C19 | C20 | N3 | 128.1° | 119.3° |
| C23 | C19 | C20 | H34 | 113.4° | 119.4° |
| C23 | C19 | N3 | H34 | 117.8° | 121.6° |
| C23 | C19 | N3 | N4 | 175.1° | 147.8° |
| C23 | C19 | N3 | C10 | 12.0° | 31.8° |
| C19 | C23 | H35 | H36 | 123.3° | 122.5° |
| C19 | C23 | C22 | H37 | 138.0° | 156.3° |
| C19 | C23 | C22 | H38 | 101.5° | 80.4° |
| C23 | C19 | C20 | H41 | 158.0° | 119.3° |
| C23 | C19 | C20 | H42 | 79.7° | 119.3° |
| C20 | C19 | N3 | H34 | 118.3° | 121.3° |
| C20 | C19 | N3 | N4 | 51.1° | 95.0° |
| C20 | C19 | N3 | C10 | 135.9° | 85.3° |
| C20 | C19 | C23 | H35 | 83.3° | 95.1° |
| C20 | C19 | C23 | H36 | 154.4° | 142.5° |
| C19 | C20 | C21 | H39 | 93.0° | 95.1° |
| C19 | C20 | C21 | H40 | 145.9° | 142.3° |
| C19 | C20 | H41 | H42 | 123.3° | 121.4° |
| C19 | N3 | N4 | C10 | 174.8° | 179.7° |
| C19 | N3 | N4 | C11 | 176.5° | 179.7° |
| C19 | N3 | C10 | C9 | 175.0° | 179.7° |
| C19 | N3 | C10 | H8 | 5.0° | 0.3° |
| N3 | C19 | C23 | H35 | 45.4° | 145.7° |
| N3 | C19 | C23 | H36 | 76.9° | 23.2° |
| N3 | C19 | C20 | H41 | 73.9° | 0.0° |
| N3 | C19 | C20 | H42 | 48.4° | 121.4° |
| N4 | N3 | C10 | C9 | 2.4° | 0.1° |
| N3 | N4 | C11 | C12 | 178.4° | 180.0° |
| N3 | N4 | C11 | C9 | 0.2° | 0.0° |
| N4 | N3 | C10 | H8 | 177.6° | 180.0° |
| N4 | N3 | C19 | H34 | 67.1° | 26.3° |
| C10 | N3 | N4 | C11 | 1.7° | 0.0° |
| N3 | C10 | C9 | H8 | 180.0° | 179.9° |
| N3 | C10 | C9 | C11 | 2.1° | 0.1° |
| N3 | C10 | C9 | C8 | 177.7° | 179.9° |
| C10 | N3 | C19 | H34 | 105.8° | 153.4° |
| N4 | C11 | C9 | C10 | 1.2° | 0.1° |
| N4 | C11 | C12 | C9 | 177.7° | 180.0° |
| N4 | C11 | C12 | C18 | 116.8° | 173.4° |
| N4 | C11 | C12 | C13 | 59.2° | 6.9° |
| N4 | C11 | C9 | C8 | 176.5° | 179.9° |
| C10 | C9 | C11 | C12 | 176.8° | 180.0° |
| C10 | C9 | C11 | C8 | 175.4° | 179.9° |
| C10 | C9 | C8 | C24 | 23.1° | 99.4° |
| C10 | C9 | C8 | N2 | 153.8° | 20.6° |
| C10 | C9 | C8 | H7 | 93.6° | 140.6° |
| C11 | C12 | C18 | C17 | 178.4° | 180.0° |
| C11 | C12 | C18 | C13 | 176.0° | 179.7° |
| C12 | C11 | C9 | C8 | 1.4° | 0.1° |
| C11 | C12 | C13 | C15 | 177.9° | 180.0° |
| C11 | C12 | C13 | C14 | 2.6° | 0.0° |
| C11 | C12 | C18 | H43 | 1.6° | 0.0° |
| C9 | C11 | C12 | C18 | 60.9° | 6.6° |
| C9 | C11 | C12 | C13 | 123.2° | 173.1° |
| C11 | C9 | C8 | C24 | 162.3° | 80.7° |
| C11 | C9 | C8 | N2 | 31.5° | 159.3° |
| C11 | C9 | C8 | H7 | 81.1° | 39.2° |
| C11 | C9 | C10 | H8 | 177.9° | 180.0° |
| C17 | C18 | C12 | H43 | 180.0° | 180.0° |
| C18 | C17 | C16 | H44 | 180.0° | 180.0° |
| C17 | C18 | C12 | C13 | 2.4° | 0.3° |
| C18 | C17 | C16 | C15 | 0.6° | 0.3° |
| C18 | C17 | C16 | H45 | 179.4° | 180.0° |
| C12 | C18 | C17 | C16 | 1.7° | 0.0° |
| C18 | C12 | C13 | C15 | 2.0° | 0.3° |
| C18 | C12 | C13 | C14 | 178.5° | 179.7° |
| C12 | C18 | C17 | H44 | 178.2° | 180.0° |
| C17 | C16 | C15 | H45 | 180.0° | 179.7° |
| C17 | C16 | C15 | C13 | 0.2° | 0.3° |
| C17 | C16 | C15 | H12 | 179.8° | 179.7° |
| C16 | C17 | C18 | H43 | 178.2° | 180.0° |
| C12 | C13 | C15 | C16 | 0.8° | 0.0° |
| C12 | C13 | C15 | C14 | 179.5° | 180.0° |
| C12 | C13 | C14 | H9 | 89.7° | 90.0° |
| C12 | C13 | C14 | H10 | 150.2° | 150.0° |
| C12 | C13 | C14 | H11 | 30.3° | 30.0° |
| C12 | C13 | C15 | H12 | 179.1° | 180.0° |
| C13 | C12 | C18 | H43 | 177.6° | 179.7° |
| C9 | C8 | C24 | C30 | 61.0° | 24.7° |
| C9 | C8 | C24 | N2 | 129.9° | 120.0° |
| C9 | C8 | C24 | H7 | 116.6° | 120.0° |
| C9 | C8 | N2 | H7 | 112.4° | 120.1° |
| C9 | C8 | C24 | C25 | 122.5° | 154.9° |
| C9 | C8 | N2 | C31 | 135.1° | 113.3° |
| C9 | C8 | N2 | C7 | 45.8° | 66.6° |
| C8 | C9 | C10 | H8 | 2.3° | 0.1° |
| C34 | C35 | C36 | H19 | 119.9° | 120.0° |
| C34 | C35 | C36 | H20 | 120.0° | 120.2° |
| C35 | C34 | C33 | H21 | 120.1° | 120.1° |
| C35 | C34 | C33 | H22 | 120.1° | 119.9° |
| C34 | C35 | C36 | C37 | 55.0° | 59.8° |
| C34 | C35 | C36 | N6 | 61.8° | 57.2° |
| C35 | C34 | C33 | C39 | 48.4° | 55.3° |
| C35 | C34 | C33 | C38 | 63.7° | 60.6° |
| C35 | C34 | C33 | N5 | 172.9° | 176.5° |
| C34 | C35 | C36 | H14 | 177.2° | 178.5° |
| C34 | C35 | H19 | H20 | 120.2° | 119.8° |
| C35 | C34 | H21 | H22 | 119.7° | 120.0° |
| C36 | C35 | C34 | C33 | 7.7° | 0.3° |
| C35 | C36 | C37 | N6 | 115.5° | 117.0° |
| C35 | C36 | C37 | H14 | 122.1° | 121.9° |
| C35 | C36 | N6 | H14 | 120.2° | 121.6° |
| C35 | C36 | C37 | C38 | 63.5° | 59.8° |
| C35 | C36 | N6 | C39 | 59.3° | 58.7° |
| C35 | C36 | N6 | H13 | 120.7° | 121.3° |
| C35 | C36 | C37 | H15 | 56.5° | 60.3° |
| C35 | C36 | C37 | H16 | 176.5° | 179.9° |
| C36 | C35 | H19 | H20 | 120.2° | 119.9° |
| C36 | C35 | C34 | H21 | 127.8° | 120.4° |
| C36 | C35 | C34 | H22 | 112.4° | 119.6° |
| C16 | C15 | C13 | H12 | 180.0° | 180.0° |
| C16 | C15 | C13 | C14 | 179.7° | 180.0° |
| C15 | C16 | C17 | H44 | 179.4° | 179.7° |
| C15 | C13 | C14 | H9 | 89.7° | 90.0° |
| C15 | C13 | C14 | H10 | 30.3° | 30.0° |
| C15 | C13 | C14 | H11 | 150.3° | 150.0° |
| C13 | C15 | C16 | H45 | 179.8° | 180.0° |
| C13 | C14 | H9 | H10 | 120.0° | 120.0° |
| C13 | C14 | H9 | H11 | 120.0° | 120.0° |
| C13 | C14 | H10 | H11 | 120.0° | 120.0° |
| C14 | C13 | C15 | H12 | 0.3° | 0.0° |
| C29 | C30 | C24 | H27 | 180.0° | 179.9° |
| C29 | C30 | C24 | C8 | 179.3° | 180.0° |
| C30 | C29 | C27 | H28 | 180.0° | 179.9° |
| C29 | C30 | C24 | C25 | 2.6° | 0.4° |
| C30 | C29 | C27 | C28 | 179.9° | 180.0° |
| C30 | C29 | C27 | C26 | 0.5° | 0.0° |
| C30 | C24 | C8 | C25 | 176.5° | 179.7° |
| C30 | C24 | C8 | N2 | 169.0° | 95.3° |
| C24 | C30 | C29 | C27 | 1.8° | 0.1° |
| C30 | C24 | C25 | C26 | 2.2° | 0.5° |
| C30 | C24 | C8 | H7 | 55.6° | 144.7° |
| C24 | C30 | C29 | H28 | 178.3° | 179.9° |
| C30 | C24 | C25 | H33 | 177.7° | 179.6° |
| C34 | C33 | C38 | C37 | 55.3° | 60.7° |
| C34 | C33 | C39 | N6 | 56.8° | 58.5° |
| C34 | C33 | C39 | C38 | 115.3° | 116.3° |
| C34 | C33 | C39 | N5 | 124.3° | 121.2° |
| C34 | C33 | C38 | N5 | 124.2° | 122.4° |
| C34 | C33 | C39 | O3 | 124.0° | 121.8° |
| C34 | C33 | N5 | C32 | 56.4° | 180.0° |
| C34 | C33 | C38 | H17 | 64.7° | 59.4° |
| C34 | C33 | C38 | H18 | 175.4° | 179.3° |
| C33 | C34 | C35 | H19 | 127.6° | 119.7° |
| C33 | C34 | C35 | H20 | 112.3° | 120.5° |
| C33 | C34 | H21 | H22 | 119.7° | 119.9° |
| C34 | C33 | N5 | H23 | 123.6° | 0.0° |
| C24 | C8 | N2 | H7 | 113.2° | 120.0° |
| C24 | C8 | N2 | C31 | 90.6° | 126.7° |
| C24 | C8 | N2 | C7 | 88.6° | 53.4° |
| C8 | C24 | C25 | C26 | 178.8° | 179.9° |
| C8 | C24 | C30 | H27 | 0.8° | 0.1° |
| C8 | C24 | C25 | H33 | 1.2° | 0.0° |
| N2 | C8 | C24 | C25 | 7.5° | 85.0° |
| C8 | N2 | C31 | O1 | 0.1° | 0.0° |
| C8 | N2 | C31 | C7 | 179.2° | 179.9° |
| C8 | N2 | C31 | C4 | 179.0° | 179.4° |
| C8 | N2 | C7 | C6 | 179.5° | 179.7° |
| C8 | N2 | C7 | H6 | 0.5° | 0.1° |
| C29 | C27 | C28 | C26 | 179.6° | 180.0° |
| C29 | C27 | C26 | C25 | 0.1° | 0.1° |
| C27 | C29 | C30 | H27 | 178.3° | 180.0° |
| C29 | C27 | C28 | H29 | 90.2° | 90.0° |
| C29 | C27 | C28 | H30 | 149.8° | 150.0° |
| C29 | C27 | C28 | H31 | 29.8° | 29.9° |
| C29 | C27 | C26 | H32 | 179.9° | 180.0° |
| C37 | C36 | N6 | H14 | 121.6° | 121.0° |
| C36 | C37 | C38 | H15 | 120.0° | 120.1° |
| C36 | C37 | C38 | H16 | 120.0° | 120.1° |
| C37 | C36 | N6 | C39 | 58.9° | 58.7° |
| C36 | C37 | C38 | C33 | 6.3° | 0.6° |
| C37 | C36 | N6 | H13 | 121.1° | 121.3° |
| C36 | C37 | H15 | H16 | 120.0° | 119.9° |
| C36 | C37 | C38 | H17 | 126.3° | 119.6° |
| C36 | C37 | C38 | H18 | 113.8° | 120.5° |
| C37 | C36 | C35 | H19 | 65.0° | 179.8° |
| C37 | C36 | C35 | H20 | 174.9° | 60.3° |
| N6 | C36 | C37 | C38 | 52.1° | 57.2° |
| C36 | N6 | C39 | H13 | 180.0° | 180.0° |
| C36 | N6 | C39 | C33 | 1.0° | 0.3° |
| C36 | N6 | C39 | O3 | 179.9° | 180.0° |
| N6 | C36 | C37 | H15 | 172.1° | 177.3° |
| N6 | C36 | C37 | H16 | 67.9° | 62.9° |
| N6 | C36 | C35 | H19 | 178.3° | 62.9° |
| N6 | C36 | C35 | H20 | 58.2° | 177.3° |
| C24 | C25 | C26 | C27 | 1.0° | 0.4° |
| C24 | C25 | C26 | H33 | 180.0° | 179.9° |
| C25 | C24 | C8 | H7 | 120.9° | 35.0° |
| C25 | C24 | C30 | H27 | 177.5° | 179.8° |
| C24 | C25 | C26 | H32 | 179.0° | 179.8° |
| O1 | C31 | N2 | C4 | 179.0° | 179.4° |
| O1 | C31 | N2 | C7 | 179.2° | 179.9° |
| O1 | C31 | C4 | N1 | 0.1° | 0.4° |
| O1 | C31 | C4 | C5 | 179.5° | 180.0° |
| C31 | N2 | C7 | C6 | 0.3° | 0.3° |
| N2 | C31 | C4 | N1 | 179.2° | 179.8° |
| N2 | C31 | C4 | C5 | 0.4° | 0.6° |
| C31 | N2 | C7 | H6 | 179.7° | 179.9° |
| C31 | N2 | C8 | H7 | 22.7° | 6.7° |
| C7 | N2 | C31 | C4 | 0.2° | 0.5° |
| N2 | C7 | C6 | H6 | 180.0° | 179.8° |
| N2 | C7 | C6 | C5 | 0.6° | 0.0° |
| N2 | C7 | C6 | H5 | 179.4° | 180.0° |
| C7 | N2 | C8 | H7 | 158.2° | 173.3° |
| O2 | C32 | N5 | C33 | 4.5° | 0.0° |
| O2 | C32 | N5 | C1 | 178.8° | 180.0° |
| O2 | C32 | C1 | C2 | 50.2° | 96.0° |
| O2 | C32 | C1 | N | 64.9° | 18.5° |
| O2 | C32 | C1 | H1 | 170.7° | 141.3° |
| O2 | C32 | N5 | H23 | 175.5° | 180.0° |
| C37 | C38 | C33 | C39 | 59.2° | 54.8° |
| C37 | C38 | C33 | H17 | 120.0° | 120.1° |
| C37 | C38 | C33 | H18 | 120.1° | 120.0° |
| C37 | C38 | C33 | N5 | 179.5° | 176.9° |
| C38 | C37 | C36 | H14 | 174.4° | 178.2° |
| C38 | C37 | H15 | H16 | 120.0° | 119.8° |
| C37 | C38 | H17 | H18 | 119.9° | 119.9° |
| N6 | C39 | C33 | O3 | 179.1° | 179.7° |
| N6 | C39 | C33 | C38 | 58.5° | 57.9° |
| N6 | C39 | C33 | N5 | 178.8° | 179.7° |
| C39 | N6 | C36 | H14 | 179.6° | 179.7° |
| C31 | C4 | N1 | C2 | 90.1° | 5.7° |
| C31 | C4 | N1 | C5 | 179.6° | 179.6° |
| C31 | C4 | C5 | C6 | 0.1° | 0.3° |
| C31 | C4 | N1 | C3 | 91.8° | 174.3° |
| C31 | C4 | C5 | H4 | 179.9° | 179.7° |
| C39 | C33 | C38 | N5 | 121.4° | 122.0° |
| C39 | C33 | N5 | C32 | 178.1° | 61.0° |
| C33 | C39 | N6 | H13 | 179.0° | 179.7° |
| C39 | C33 | C38 | H17 | 179.2° | 174.9° |
| C39 | C33 | C38 | H18 | 60.9° | 65.1° |
| C39 | C33 | C34 | H21 | 71.7° | 64.8° |
| C39 | C33 | C34 | H22 | 168.5° | 175.2° |
| C39 | C33 | N5 | H23 | 1.9° | 119.0° |
| C38 | C33 | C39 | O3 | 120.7° | 121.9° |
| C38 | C33 | N5 | C32 | 65.7° | 59.1° |
| C33 | C38 | C37 | H15 | 113.7° | 120.7° |
| C33 | C38 | C37 | H16 | 126.3° | 119.5° |
| C33 | C38 | H17 | H18 | 119.8° | 119.9° |
| C38 | C33 | C34 | H21 | 176.2° | 179.3° |
| C38 | C33 | C34 | H22 | 56.4° | 59.3° |
| C38 | C33 | N5 | H23 | 114.3° | 120.9° |
| N5 | C33 | C39 | O3 | 0.3° | 0.6° |
| C33 | N5 | C32 | H23 | 180.0° | 180.0° |
| C33 | N5 | C32 | C1 | 174.3° | 180.0° |
| N5 | C33 | C38 | H17 | 59.4° | 63.0° |
| N5 | C33 | C38 | H18 | 60.5° | 56.9° |
| N5 | C33 | C34 | H21 | 52.8° | 56.4° |
| N5 | C33 | C34 | H22 | 67.0° | 63.6° |
| C28 | C27 | C26 | C25 | 179.8° | 179.9° |
| C28 | C27 | C29 | H28 | 0.1° | 0.1° |
| C27 | C28 | H29 | H30 | 120.0° | 120.1° |
| C27 | C28 | H29 | H31 | 120.0° | 119.9° |
| C27 | C28 | H30 | H31 | 120.0° | 120.0° |
| C28 | C27 | C26 | H32 | 0.2° | 0.0° |
| C27 | C26 | C25 | H32 | 180.0° | 179.9° |
| C26 | C27 | C29 | H28 | 179.5° | 180.0° |
| C26 | C27 | C28 | H29 | 90.2° | 90.1° |
| C26 | C27 | C28 | H30 | 29.8° | 30.0° |
| C26 | C27 | C28 | H31 | 149.8° | 150.0° |
| C27 | C26 | C25 | H33 | 178.9° | 179.8° |
| C7 | C6 | C5 | C4 | 0.4° | 0.1° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | H4 | 179.6° | 180.0° |
| O3 | C39 | N6 | H13 | 0.1° | 0.0° |
| N5 | C32 | C1 | C2 | 130.9° | 84.0° |
| N5 | C32 | C1 | N | 114.0° | 161.5° |
| N5 | C32 | C1 | H1 | 10.4° | 38.7° |
| C32 | C1 | C2 | N1 | 127.5° | 118.7° |
| C32 | C1 | C2 | N | 122.3° | 118.6° |
| C32 | C1 | C2 | H1 | 120.7° | 122.7° |
| C32 | C1 | N | H1 | 124.0° | 122.7° |
| C32 | C1 | N | C3 | 121.5° | 118.7° |
| C32 | C1 | N | C | 60.1° | 61.3° |
| C32 | C1 | C2 | H2 | 8.9° | 122.7° |
| C32 | C1 | C2 | H3 | 113.9° | 0.1° |
| C1 | C32 | N5 | H23 | 5.7° | 0.0° |
| N1 | C2 | C1 | H2 | 118.6° | 118.6° |
| N1 | C2 | C1 | H3 | 118.6° | 118.6° |
| C2 | N1 | C4 | C3 | 178.1° | 180.0° |
| C2 | N1 | C4 | C5 | 90.3° | 173.9° |
| N1 | C2 | C1 | N | 5.2° | 0.0° |
| C2 | N1 | C3 | N | 7.1° | 0.0° |
| C2 | N1 | C3 | O | 174.5° | 180.0° |
| N1 | C2 | C1 | H1 | 111.8° | 118.6° |
| N1 | C2 | H2 | H3 | 124.0° | 122.7° |
| C1 | C2 | N1 | C4 | 170.4° | 180.0° |
| C1 | C2 | N1 | C3 | 7.9° | 0.0° |
| C2 | C1 | N | H1 | 116.3° | 118.6° |
| C2 | C1 | N | C3 | 1.8° | 0.0° |
| C2 | C1 | N | C | 179.8° | 180.0° |
| C1 | C2 | H2 | H3 | 124.1° | 122.8° |
| N1 | C4 | C5 | C6 | 179.5° | 180.0° |
| C4 | N1 | C3 | N | 171.1° | 180.0° |
| C4 | N1 | C3 | O | 7.3° | 0.0° |
| C4 | N1 | C2 | H2 | 71.0° | 61.3° |
| C4 | N1 | C2 | H3 | 51.8° | 61.4° |
| N1 | C4 | C5 | H4 | 0.5° | 0.1° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C5 | C4 | N1 | C3 | 87.8° | 6.1° |
| C4 | C5 | C6 | H5 | 179.6° | 180.0° |
| C5 | C6 | C7 | H6 | 179.4° | 179.8° |
| N1 | C3 | N | C1 | 2.9° | 0.0° |
| N1 | C3 | N | O | 178.4° | 180.0° |
| N1 | C3 | N | C | 175.4° | 180.0° |
| C3 | N1 | C2 | H2 | 110.7° | 118.7° |
| C3 | N1 | C2 | H3 | 126.5° | 118.6° |
| C1 | N | C3 | C | 178.3° | 180.0° |
| C1 | N | C3 | O | 178.7° | 180.0° |
| N | C1 | C2 | H2 | 113.4° | 118.6° |
| N | C1 | C2 | H3 | 123.8° | 118.6° |
| C1 | N | C | H24 | 180.0° | 90.0° |
| C1 | N | C | H25 | 60.0° | 150.1° |
| C1 | N | C | H26 | 60.0° | 30.0° |
| C3 | N | C1 | H1 | 114.5° | 118.6° |
| C3 | N | C | H24 | 1.8° | 90.0° |
| C3 | N | C | H25 | 121.8° | 29.9° |
| C3 | N | C | H26 | 118.2° | 150.0° |
| O | C3 | N | C | 3.0° | 0.0° |
| C | N | C1 | H1 | 63.9° | 61.4° |
| N | C | H24 | H25 | 120.0° | 119.9° |
| N | C | H24 | H26 | 120.0° | 120.0° |
| N | C | H25 | H26 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 129.7° | 0.0° |
| H1 | C1 | C2 | H3 | 6.8° | 122.8° |
| H4 | C5 | C6 | H5 | 0.4° | 0.1° |
| H5 | C6 | C7 | H6 | 0.6° | 0.2° |
| H9 | C14 | H10 | H11 | 120.0° | 120.0° |
| H12 | C15 | C16 | H45 | 0.2° | 0.0° |
| H13 | N6 | C36 | H14 | 0.4° | 0.3° |
| H14 | C36 | C37 | H15 | 65.6° | 61.7° |
| H14 | C36 | C37 | H16 | 54.4° | 58.2° |
| H14 | C36 | C35 | H19 | 57.2° | 58.5° |
| H14 | C36 | C35 | H20 | 62.9° | 61.3° |
| H15 | C37 | C38 | H17 | 6.3° | 0.5° |
| H15 | C37 | C38 | H18 | 126.2° | 119.4° |
| H16 | C37 | C38 | H17 | 113.7° | 120.3° |
| H16 | C37 | C38 | H18 | 6.3° | 0.4° |
| H19 | C35 | C34 | H21 | 112.3° | 0.5° |
| H19 | C35 | C34 | H22 | 7.5° | 120.5° |
| H20 | C35 | C34 | H21 | 7.8° | 119.3° |
| H20 | C35 | C34 | H22 | 127.6° | 0.7° |
| H24 | C | H25 | H26 | 120.0° | 120.0° |
| H27 | C30 | C29 | H28 | 1.7° | 0.1° |
| H29 | C28 | H30 | H31 | 120.0° | 120.0° |
| H32 | C26 | C25 | H33 | 1.0° | 0.1° |
| H34 | C19 | C23 | H35 | 163.4° | 24.2° |
| H34 | C19 | C23 | H36 | 41.0° | 98.3° |
| H34 | C19 | C20 | H41 | 44.6° | 121.4° |
| H34 | C19 | C20 | H42 | 166.9° | 0.0° |
| H35 | C23 | C22 | H37 | 19.2° | 37.6° |
| H35 | C23 | C22 | H38 | 139.6° | 160.9° |
| H36 | C23 | C22 | H37 | 103.1° | 85.0° |
| H36 | C23 | C22 | H38 | 17.3° | 38.4° |
| H37 | C22 | C21 | H39 | 126.0° | 37.5° |
| H37 | C22 | C21 | H40 | 4.9° | 85.0° |
| H38 | C22 | C21 | H39 | 5.5° | 160.9° |
| H38 | C22 | C21 | H40 | 115.6° | 38.4° |
| H39 | C21 | C20 | H41 | 25.9° | 145.7° |
| H39 | C21 | C20 | H42 | 148.1° | 24.2° |
| H40 | C21 | C20 | H41 | 95.2° | 23.1° |
| H40 | C21 | C20 | H42 | 27.0° | 98.4° |
| H43 | C18 | C17 | H44 | 1.8° | 0.0° |
| H44 | C17 | C16 | H45 | 0.6° | 0.0° |
