A1ITU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.54Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C4 | N1 | sing | 1.46Å | 1.47Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C9 | C36 | doub | 1.38Å | 1.43Å | Aromatic |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | C35 | sing | 1.34Å | 1.35Å | |
| C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C30 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C32 | C33 | sing | 1.41Å | 1.38Å | Aromatic |
| C30 | C29 | doub | 1.41Å | 1.39Å | Aromatic |
| C33 | C35 | sing | 1.47Å | 1.49Å | |
| C33 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
| C35 | O3 | doub | 1.23Å | 1.22Å | |
| C36 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| O4 | C28 | doub | 1.23Å | 1.22Å | |
| C29 | C34 | sing | 1.39Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.46Å | 1.51Å | |
| C13 | C14 | sing | 1.50Å | 1.55Å | |
| C28 | N3 | sing | 1.34Å | 1.33Å | |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C15 | sing | 1.48Å | 1.47Å | |
| C24 | C25 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | O1 | sing | 1.36Å | 1.37Å | |
| C25 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| O1 | C27 | sing | 1.43Å | 1.44Å | |
| C16 | C17 | sing | 1.53Å | 1.49Å | |
| C16 | O2 | sing | 1.43Å | 1.42Å | |
| C17 | N2 | sing | 1.47Å | 1.50Å | |
| C21 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C18 | sing | 1.51Å | 1.54Å | |
| C20 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | N2 | sing | 1.47Å | 1.48Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.10Å | 1.10Å | |
| C14 | H22 | sing | 1.10Å | 1.10Å | |
| C15 | H23 | sing | 1.08Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| N2 | H27 | sing | 1.01Å | 1.00Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.08Å | 1.08Å | |
| C23 | H35 | sing | 1.08Å | 1.08Å | |
| C24 | H36 | sing | 1.08Å | 1.08Å | |
| C26 | H37 | sing | 1.08Å | 1.08Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| C27 | H40 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| O2 | H48 | sing | 0.97Å | 0.95Å | |
| N3 | H42 | sing | 0.98Å | 1.00Å | |
| C30 | H43 | sing | 1.08Å | 1.08Å | |
| C31 | H44 | sing | 1.08Å | 1.08Å | |
| C32 | H45 | sing | 1.08Å | 1.08Å | |
| C34 | H46 | sing | 1.08Å | 1.08Å | |
| C36 | H47 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.2° | 109.0° |
| C5 | C4 | N1 | 107.9° | 112.0° |
| C5 | C4 | H9 | 109.9° | 108.6° |
| C5 | C4 | H8 | 109.9° | 109.0° |
| C4 | C5 | H10 | 106.7° | 110.0° |
| C4 | C5 | H11 | 106.7° | 110.1° |
| C5 | C6 | C7 | 114.8° | 108.5° |
| C6 | C5 | H10 | 106.7° | 108.8° |
| C6 | C5 | H11 | 106.7° | 108.8° |
| C5 | C6 | H12 | 108.1° | 109.5° |
| C5 | C6 | H13 | 108.1° | 109.6° |
| C6 | C7 | C8 | 116.0° | 109.6° |
| C7 | C6 | H12 | 108.2° | 109.6° |
| C7 | C6 | H13 | 108.1° | 109.8° |
| C6 | C7 | H14 | 107.8° | 109.8° |
| C6 | C7 | H15 | 107.8° | 109.0° |
| C7 | C8 | C9 | 114.5° | 110.4° |
| C8 | C7 | H14 | 107.8° | 110.2° |
| C8 | C7 | H15 | 107.8° | 109.1° |
| C7 | C8 | H16 | 108.2° | 109.3° |
| C7 | C8 | H17 | 108.2° | 109.5° |
| C4 | N1 | C3 | 119.3° | 119.3° |
| C4 | N1 | C35 | 121.6° | 123.4° |
| N1 | C4 | H9 | 109.8° | 109.1° |
| N1 | C4 | H8 | 109.9° | 109.3° |
| C11 | C10 | C9 | 121.2° | 119.4° |
| C10 | C11 | C12 | 120.6° | 119.9° |
| C11 | C10 | H18 | 119.4° | 120.4° |
| C10 | C11 | H19 | 119.7° | 120.0° |
| C10 | C9 | C8 | 121.4° | 118.8° |
| C10 | C9 | C36 | 117.2° | 120.7° |
| C9 | C10 | H18 | 119.4° | 120.1° |
| C11 | C12 | C13 | 119.7° | 121.0° |
| C12 | C11 | H19 | 119.7° | 120.1° |
| C11 | C12 | H20 | 120.1° | 119.9° |
| C8 | C9 | C36 | 121.4° | 120.5° |
| C9 | C8 | H16 | 108.2° | 109.2° |
| C9 | C8 | H17 | 108.2° | 109.5° |
| C3 | C2 | C1 | 112.9° | 109.5° |
| C2 | C3 | N1 | 109.5° | 109.5° |
| C3 | C2 | H5 | 108.6° | 109.4° |
| C3 | C2 | H4 | 108.6° | 109.4° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H5 | 108.6° | 109.5° |
| C1 | C2 | H4 | 108.6° | 109.5° |
| C9 | C36 | C13 | 122.6° | 120.7° |
| C9 | C36 | H47 | 118.7° | 118.9° |
| C3 | N1 | C35 | 118.9° | 117.3° |
| N1 | C3 | H6 | 109.5° | 109.4° |
| N1 | C3 | H7 | 109.4° | 109.4° |
| N1 | C35 | C33 | 120.6° | 127.8° |
| N1 | C35 | O3 | 123.2° | 115.8° |
| C32 | C31 | C30 | 119.3° | 120.0° |
| C31 | C32 | C33 | 119.8° | 120.5° |
| C32 | C31 | H44 | 120.4° | 120.0° |
| C31 | C32 | H45 | 120.1° | 119.9° |
| C31 | C30 | C29 | 121.3° | 120.8° |
| C31 | C30 | H43 | 119.4° | 119.7° |
| C30 | C31 | H44 | 120.4° | 119.9° |
| C12 | C13 | C36 | 118.4° | 118.2° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C13 | C12 | H20 | 120.1° | 119.1° |
| C32 | C33 | C35 | 119.1° | 116.1° |
| C32 | C33 | C34 | 121.1° | 119.1° |
| C33 | C32 | H45 | 120.1° | 119.6° |
| C30 | C29 | C34 | 119.3° | 118.8° |
| C30 | C29 | C28 | 117.9° | 115.3° |
| C29 | C30 | H43 | 119.3° | 119.5° |
| C35 | C33 | C34 | 119.4° | 124.9° |
| C33 | C35 | O3 | 116.1° | 116.4° |
| C33 | C34 | C29 | 118.9° | 120.7° |
| C33 | C34 | H46 | 120.5° | 120.2° |
| C36 | C13 | C14 | 121.7° | 121.7° |
| C13 | C36 | H47 | 118.7° | 120.4° |
| O4 | C28 | C29 | 118.9° | 112.5° |
| O4 | C28 | N3 | 122.1° | 112.5° |
| C34 | C29 | C28 | 122.8° | 125.9° |
| C29 | C34 | H46 | 120.5° | 119.1° |
| C29 | C28 | N3 | 118.8° | 135.0° |
| C13 | C14 | C15 | 113.2° | 116.5° |
| C13 | C14 | H21 | 108.5° | 108.3° |
| C13 | C14 | H22 | 108.5° | 108.3° |
| C28 | N3 | C15 | 124.2° | 122.5° |
| C28 | N3 | H42 | 117.9° | 118.9° |
| C24 | C23 | C22 | 121.1° | 120.1° |
| C23 | C24 | C25 | 119.7° | 119.9° |
| C24 | C23 | H35 | 119.5° | 120.0° |
| C23 | C24 | H36 | 120.1° | 120.0° |
| C23 | C22 | C21 | 119.5° | 120.2° |
| C23 | C22 | H34 | 120.3° | 120.0° |
| C22 | C23 | H35 | 119.5° | 120.0° |
| N3 | C15 | C14 | 110.4° | 108.8° |
| N3 | C15 | C16 | 110.4° | 109.4° |
| N3 | C15 | H23 | 108.3° | 109.8° |
| C15 | N3 | H42 | 117.9° | 118.7° |
| C24 | C25 | O1 | 117.5° | 120.0° |
| C24 | C25 | C26 | 119.6° | 119.9° |
| C25 | C24 | H36 | 120.2° | 120.0° |
| C14 | C15 | C16 | 112.5° | 108.2° |
| C15 | C14 | H21 | 108.5° | 108.1° |
| C15 | C14 | H22 | 108.5° | 108.1° |
| C14 | C15 | H23 | 107.9° | 110.9° |
| C15 | C16 | C17 | 111.1° | 109.5° |
| C15 | C16 | O2 | 111.4° | 109.4° |
| C16 | C15 | H23 | 107.3° | 109.6° |
| C15 | C16 | H24 | 107.3° | 109.5° |
| C22 | C21 | C26 | 118.9° | 120.0° |
| C22 | C21 | C18 | 122.2° | 120.0° |
| C21 | C22 | H34 | 120.2° | 119.9° |
| O1 | C25 | C26 | 122.8° | 120.1° |
| C25 | O1 | C27 | 119.2° | 117.0° |
| C25 | C26 | C21 | 121.0° | 120.0° |
| C25 | C26 | H37 | 119.5° | 120.0° |
| O1 | C27 | H39 | 109.5° | 109.4° |
| O1 | C27 | H40 | 109.5° | 109.5° |
| O1 | C27 | H38 | 109.5° | 109.4° |
| C17 | C16 | O2 | 109.8° | 109.5° |
| C16 | C17 | N2 | 110.9° | 109.5° |
| C17 | C16 | H24 | 108.1° | 109.5° |
| C16 | C17 | H25 | 109.1° | 109.5° |
| C16 | C17 | H26 | 109.1° | 109.5° |
| O2 | C16 | H24 | 109.0° | 109.5° |
| C16 | O2 | H48 | 109.5° | 114.0° |
| C17 | N2 | C18 | 112.1° | 111.0° |
| N2 | C17 | H25 | 109.1° | 109.5° |
| N2 | C17 | H26 | 109.1° | 109.4° |
| C17 | N2 | H27 | 108.8° | 111.0° |
| C26 | C21 | C18 | 118.6° | 120.0° |
| C21 | C26 | H37 | 119.5° | 120.0° |
| C21 | C18 | C20 | 112.3° | 109.5° |
| C21 | C18 | N2 | 108.8° | 109.5° |
| C21 | C18 | C19 | 108.3° | 109.5° |
| C20 | C18 | N2 | 112.5° | 109.5° |
| C20 | C18 | C19 | 107.4° | 109.4° |
| C18 | C20 | H32 | 109.5° | 109.5° |
| C18 | C20 | H33 | 109.5° | 109.5° |
| C18 | C20 | H31 | 109.5° | 109.5° |
| N2 | C18 | C19 | 107.4° | 109.5° |
| C18 | N2 | H27 | 108.8° | 111.0° |
| C18 | C19 | H30 | 109.5° | 109.5° |
| C18 | C19 | H28 | 109.5° | 109.5° |
| C18 | C19 | H29 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H9 | C4 | H8 | 109.5° | 108.9° |
| H10 | C5 | H11 | 109.5° | 110.2° |
| H12 | C6 | H13 | 109.5° | 109.8° |
| H14 | C7 | H15 | 109.5° | 108.9° |
| H16 | C8 | H17 | 109.4° | 108.9° |
| H21 | C14 | H22 | 109.5° | 107.1° |
| H25 | C17 | H26 | 109.4° | 109.5° |
| H30 | C19 | H28 | 109.4° | 109.5° |
| H30 | C19 | H29 | 109.5° | 109.5° |
| H28 | C19 | H29 | 109.5° | 109.4° |
| H32 | C20 | H33 | 109.5° | 109.5° |
| H32 | C20 | H31 | 109.4° | 109.5° |
| H33 | C20 | H31 | 109.5° | 109.4° |
| H39 | C27 | H40 | 109.5° | 109.5° |
| H39 | C27 | H38 | 109.5° | 109.5° |
| H40 | C27 | H38 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H10 | 121.5° | 119.9° |
| C4 | C5 | C6 | H11 | 121.5° | 120.0° |
| C4 | C5 | C6 | C7 | 180.0° | 97.1° |
| C5 | C4 | N1 | H9 | 119.8° | 120.2° |
| C5 | C4 | N1 | H8 | 119.7° | 120.8° |
| C5 | C4 | N1 | C3 | 73.3° | 16.9° |
| C5 | C4 | N1 | C35 | 111.0° | 162.6° |
| C5 | C4 | H9 | H8 | 120.8° | 118.5° |
| C4 | C5 | H10 | H11 | 115.1° | 121.6° |
| C4 | C5 | C6 | H12 | 59.2° | 143.3° |
| C4 | C5 | C6 | H13 | 59.3° | 22.7° |
| C5 | C6 | C7 | H12 | 120.8° | 119.5° |
| C5 | C6 | C7 | H13 | 120.8° | 119.8° |
| C5 | C6 | C7 | C8 | 168.2° | 179.8° |
| C6 | C5 | C4 | N1 | 57.5° | 171.8° |
| C6 | C5 | C4 | H9 | 177.2° | 51.3° |
| C6 | C5 | C4 | H8 | 62.2° | 67.1° |
| C6 | C5 | H10 | H11 | 115.2° | 119.2° |
| C5 | C6 | H12 | H13 | 117.6° | 120.4° |
| C5 | C6 | C7 | H14 | 70.9° | 58.5° |
| C5 | C6 | C7 | H15 | 47.3° | 60.8° |
| C6 | C7 | C8 | H14 | 121.0° | 121.0° |
| C6 | C7 | C8 | H15 | 120.9° | 119.4° |
| C6 | C7 | C8 | C9 | 69.6° | 111.1° |
| C7 | C6 | C5 | H10 | 58.5° | 22.8° |
| C7 | C6 | C5 | H11 | 58.5° | 142.8° |
| C7 | C6 | H12 | H13 | 117.6° | 120.7° |
| C6 | C7 | H14 | H15 | 117.1° | 119.3° |
| C6 | C7 | C8 | H16 | 169.7° | 128.7° |
| C6 | C7 | C8 | H17 | 51.2° | 9.4° |
| C7 | C8 | C9 | C10 | 68.6° | 150.9° |
| C7 | C8 | C9 | H16 | 120.8° | 120.2° |
| C7 | C8 | C9 | H17 | 120.8° | 120.6° |
| C7 | C8 | C9 | C36 | 110.4° | 29.4° |
| C8 | C7 | C6 | H12 | 47.4° | 60.7° |
| C8 | C7 | C6 | H13 | 71.0° | 60.0° |
| C8 | C7 | H14 | H15 | 117.0° | 119.7° |
| C7 | C8 | H16 | H17 | 117.7° | 119.6° |
| C4 | N1 | C3 | C2 | 83.3° | 89.5° |
| C4 | N1 | C3 | C35 | 175.8° | 179.5° |
| C4 | N1 | C35 | C33 | 0.2° | 9.0° |
| C4 | N1 | C35 | O3 | 177.5° | 170.8° |
| C4 | N1 | C3 | H6 | 36.7° | 150.5° |
| C4 | N1 | C3 | H7 | 156.7° | 30.5° |
| N1 | C4 | H9 | H8 | 120.7° | 119.2° |
| N1 | C4 | C5 | H10 | 179.0° | 69.0° |
| N1 | C4 | C5 | H11 | 64.0° | 52.6° |
| C11 | C10 | C9 | H18 | 180.0° | 179.9° |
| C10 | C11 | C12 | H19 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 176.3° | 179.9° |
| C11 | C10 | C9 | C36 | 4.7° | 0.1° |
| C10 | C11 | C12 | C13 | 1.9° | 0.0° |
| C10 | C11 | C12 | H20 | 178.0° | 180.0° |
| C9 | C10 | C11 | C12 | 4.4° | 0.2° |
| C10 | C9 | C8 | C36 | 179.0° | 179.7° |
| C10 | C9 | C36 | C13 | 2.7° | 0.5° |
| C10 | C9 | C8 | H16 | 52.2° | 30.7° |
| C10 | C9 | C8 | H17 | 170.6° | 88.5° |
| C9 | C10 | C11 | H19 | 175.6° | 179.8° |
| C10 | C9 | C36 | H47 | 177.3° | 179.2° |
| C11 | C12 | C13 | H20 | 180.0° | 179.9° |
| C11 | C12 | C13 | C36 | 0.0° | 0.3° |
| C11 | C12 | C13 | C14 | 178.6° | 179.3° |
| C12 | C11 | C10 | H18 | 175.6° | 179.8° |
| C8 | C9 | C36 | C13 | 178.3° | 179.7° |
| C9 | C8 | C7 | H14 | 51.4° | 9.9° |
| C9 | C8 | C7 | H15 | 169.5° | 129.5° |
| C9 | C8 | H16 | H17 | 117.7° | 119.5° |
| C8 | C9 | C10 | H18 | 3.7° | 0.2° |
| C8 | C9 | C36 | H47 | 1.7° | 0.5° |
| C3 | C2 | C1 | H5 | 120.5° | 120.0° |
| C3 | C2 | C1 | H4 | 120.5° | 120.0° |
| C2 | C3 | N1 | H6 | 120.0° | 120.0° |
| C2 | C3 | N1 | H7 | 120.0° | 120.0° |
| C2 | C3 | N1 | C35 | 92.5° | 90.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H5 | H4 | 118.4° | 119.9° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | N1 | 158.8° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 118.5° | 120.0° |
| C1 | C2 | C3 | H6 | 81.2° | 60.0° |
| C1 | C2 | C3 | H7 | 38.8° | 60.0° |
| C9 | C36 | C13 | C12 | 0.4° | 0.6° |
| C9 | C36 | C13 | H47 | 180.0° | 179.7° |
| C9 | C36 | C13 | C14 | 178.2° | 179.1° |
| C36 | C9 | C8 | H16 | 128.8° | 149.6° |
| C36 | C9 | C8 | H17 | 10.4° | 91.3° |
| C36 | C9 | C10 | H18 | 175.3° | 179.9° |
| C3 | N1 | C35 | C33 | 175.5° | 171.5° |
| C3 | N1 | C35 | O3 | 1.8° | 8.7° |
| N1 | C3 | C2 | H5 | 80.7° | 60.0° |
| N1 | C3 | C2 | H4 | 38.3° | 60.0° |
| N1 | C3 | H6 | H7 | 120.0° | 119.9° |
| C3 | N1 | C4 | H9 | 46.5° | 137.2° |
| C3 | N1 | C4 | H8 | 167.0° | 103.9° |
| N1 | C35 | C33 | C32 | 82.3° | 175.4° |
| N1 | C35 | C33 | O3 | 177.5° | 179.9° |
| N1 | C35 | C33 | C34 | 105.0° | 5.2° |
| C35 | N1 | C3 | H6 | 147.5° | 30.0° |
| C35 | N1 | C3 | H7 | 27.5° | 150.0° |
| C35 | N1 | C4 | H9 | 129.2° | 42.3° |
| C35 | N1 | C4 | H8 | 8.7° | 76.6° |
| C32 | C31 | C30 | H44 | 180.0° | 179.8° |
| C31 | C32 | C33 | H45 | 180.0° | 179.8° |
| C32 | C31 | C30 | C29 | 2.7° | 0.0° |
| C31 | C32 | C33 | C35 | 177.8° | 179.6° |
| C31 | C32 | C33 | C34 | 5.3° | 0.2° |
| C32 | C31 | C30 | H43 | 177.3° | 179.9° |
| C30 | C31 | C32 | C33 | 3.7° | 0.1° |
| C31 | C30 | C29 | H43 | 180.0° | 179.9° |
| C31 | C30 | C29 | C34 | 3.1° | 0.1° |
| C31 | C30 | C29 | C28 | 177.2° | 179.6° |
| C30 | C31 | C32 | H45 | 176.3° | 180.0° |
| C12 | C13 | C36 | C14 | 178.6° | 179.7° |
| C12 | C13 | C14 | C15 | 76.3° | 170.8° |
| C13 | C12 | C11 | H19 | 178.1° | 179.9° |
| C12 | C13 | C14 | H21 | 44.3° | 67.0° |
| C12 | C13 | C14 | H22 | 163.2° | 48.8° |
| C12 | C13 | C36 | H47 | 179.6° | 179.1° |
| C32 | C33 | C35 | C34 | 172.7° | 179.4° |
| C32 | C33 | C35 | O3 | 95.1° | 4.4° |
| C32 | C33 | C34 | C29 | 5.7° | 0.1° |
| C33 | C32 | C31 | H44 | 176.3° | 180.0° |
| C32 | C33 | C34 | H46 | 174.4° | 180.0° |
| C30 | C29 | C34 | C33 | 4.5° | 0.0° |
| C30 | C29 | C28 | O4 | 18.1° | 22.9° |
| C30 | C29 | C34 | C28 | 179.7° | 179.6° |
| C30 | C29 | C28 | N3 | 156.4° | 157.3° |
| C29 | C30 | C31 | H44 | 177.3° | 179.8° |
| C30 | C29 | C34 | H46 | 175.5° | 179.8° |
| C35 | C33 | C34 | C29 | 178.2° | 179.5° |
| C35 | C33 | C32 | H45 | 2.2° | 0.5° |
| C35 | C33 | C34 | H46 | 1.8° | 0.7° |
| C34 | C33 | C35 | O3 | 77.6° | 175.0° |
| C33 | C34 | C29 | H46 | 180.0° | 179.8° |
| C33 | C34 | C29 | C28 | 175.8° | 179.6° |
| C34 | C33 | C32 | H45 | 174.7° | 180.0° |
| C36 | C13 | C14 | C15 | 105.2° | 9.5° |
| C36 | C13 | C12 | H20 | 180.0° | 179.6° |
| C36 | C13 | C14 | H21 | 134.2° | 112.6° |
| C36 | C13 | C14 | H22 | 15.3° | 131.6° |
| O4 | C28 | C29 | C34 | 162.2° | 157.5° |
| O4 | C28 | C29 | N3 | 174.5° | 179.8° |
| O4 | C28 | N3 | C15 | 7.5° | 168.0° |
| O4 | C28 | N3 | H42 | 172.5° | 11.8° |
| C34 | C29 | C28 | N3 | 23.3° | 22.3° |
| C34 | C29 | C30 | H43 | 176.9° | 179.9° |
| C29 | C28 | N3 | C15 | 178.3° | 12.2° |
| C29 | C28 | N3 | H42 | 1.7° | 168.0° |
| C28 | C29 | C30 | H43 | 2.8° | 0.3° |
| C28 | C29 | C34 | H46 | 4.2° | 0.6° |
| C13 | C14 | C15 | N3 | 59.9° | 118.5° |
| C13 | C14 | C15 | H21 | 120.6° | 122.2° |
| C13 | C14 | C15 | H22 | 120.5° | 122.1° |
| C13 | C14 | C15 | C16 | 176.3° | 122.7° |
| C14 | C13 | C12 | H20 | 1.4° | 0.7° |
| C13 | C14 | H21 | H22 | 118.3° | 116.6° |
| C13 | C14 | C15 | H23 | 58.2° | 2.4° |
| C14 | C13 | C36 | H47 | 1.8° | 1.2° |
| C28 | N3 | C15 | H42 | 180.0° | 179.8° |
| C28 | N3 | C15 | C14 | 135.4° | 170.3° |
| C28 | N3 | C15 | C16 | 99.7° | 52.3° |
| C28 | N3 | C15 | H23 | 17.5° | 68.1° |
| C24 | C23 | C22 | H35 | 180.0° | 180.0° |
| C23 | C24 | C25 | H36 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 2.0° | 0.0° |
| C23 | C24 | C25 | O1 | 178.5° | 180.0° |
| C23 | C24 | C25 | C26 | 4.6° | 0.0° |
| C24 | C23 | C22 | H34 | 178.0° | 180.0° |
| C22 | C23 | C24 | C25 | 3.3° | 0.0° |
| C23 | C22 | C21 | H34 | 180.0° | 180.0° |
| C23 | C22 | C21 | C26 | 2.1° | 0.0° |
| C23 | C22 | C21 | C18 | 175.8° | 179.7° |
| C22 | C23 | C24 | H36 | 176.8° | 180.0° |
| N3 | C15 | C14 | C16 | 123.8° | 118.8° |
| N3 | C15 | C14 | H23 | 118.1° | 120.9° |
| N3 | C15 | C16 | H23 | 117.8° | 120.5° |
| N3 | C15 | C16 | C17 | 53.2° | 179.4° |
| N3 | C15 | C16 | O2 | 176.0° | 60.5° |
| N3 | C15 | C14 | H21 | 179.5° | 119.3° |
| N3 | C15 | C14 | H22 | 60.6° | 3.6° |
| N3 | C15 | C16 | H24 | 64.7° | 59.4° |
| C24 | C25 | O1 | C26 | 176.8° | 180.0° |
| C24 | C25 | O1 | C27 | 153.0° | 0.0° |
| C24 | C25 | C26 | C21 | 4.8° | 0.0° |
| C25 | C24 | C23 | H35 | 176.7° | 180.0° |
| C24 | C25 | C26 | H37 | 175.2° | 179.7° |
| C14 | C15 | C16 | H23 | 118.4° | 121.1° |
| C14 | C15 | C16 | C17 | 177.0° | 62.1° |
| C14 | C15 | C16 | O2 | 60.2° | 57.9° |
| C15 | C14 | H21 | H22 | 118.3° | 116.3° |
| C14 | C15 | C16 | H24 | 59.1° | 177.8° |
| C14 | C15 | N3 | H42 | 44.6° | 9.5° |
| C15 | C16 | C17 | O2 | 123.7° | 120.0° |
| C15 | C16 | C17 | H24 | 117.5° | 120.0° |
| C15 | C16 | O2 | H24 | 118.3° | 120.0° |
| C15 | C16 | C17 | N2 | 168.4° | 174.9° |
| C16 | C15 | C14 | H21 | 55.7° | 0.5° |
| C16 | C15 | C14 | H22 | 63.2° | 115.2° |
| C15 | C16 | C17 | H25 | 71.3° | 54.9° |
| C15 | C16 | C17 | H26 | 48.2° | 65.1° |
| C15 | C16 | O2 | H48 | 180.0° | 60.0° |
| C16 | C15 | N3 | H42 | 80.3° | 127.5° |
| C22 | C21 | C26 | C25 | 3.5° | 0.0° |
| C22 | C21 | C26 | C18 | 173.9° | 179.7° |
| C22 | C21 | C18 | C20 | 9.6° | 120.3° |
| C22 | C21 | C18 | N2 | 115.6° | 0.3° |
| C22 | C21 | C18 | C19 | 128.0° | 119.7° |
| C21 | C22 | C23 | H35 | 178.0° | 180.0° |
| C22 | C21 | C26 | H37 | 176.5° | 179.7° |
| O1 | C25 | C26 | C21 | 178.4° | 180.0° |
| O1 | C25 | C24 | H36 | 1.5° | 0.0° |
| O1 | C25 | C26 | H37 | 1.6° | 0.3° |
| C25 | O1 | C27 | H39 | 180.0° | 60.0° |
| C25 | O1 | C27 | H40 | 60.0° | 180.0° |
| C25 | O1 | C27 | H38 | 60.0° | 60.0° |
| C26 | C25 | O1 | C27 | 30.2° | 180.0° |
| C25 | C26 | C21 | H37 | 180.0° | 179.7° |
| C25 | C26 | C21 | C18 | 177.4° | 179.7° |
| C26 | C25 | C24 | H36 | 175.4° | 180.0° |
| O1 | C27 | H39 | H40 | 120.0° | 120.0° |
| O1 | C27 | H39 | H38 | 120.0° | 119.9° |
| O1 | C27 | H40 | H38 | 120.0° | 120.0° |
| C17 | C16 | O2 | H24 | 118.2° | 120.0° |
| C16 | C17 | N2 | H25 | 120.2° | 120.0° |
| C16 | C17 | N2 | H26 | 120.2° | 120.0° |
| C16 | C17 | N2 | C18 | 157.9° | 179.3° |
| C17 | C16 | C15 | H23 | 64.5° | 59.0° |
| C16 | C17 | H25 | H26 | 119.3° | 120.0° |
| C16 | C17 | N2 | H27 | 37.5° | 56.7° |
| C17 | C16 | O2 | H48 | 56.5° | 60.0° |
| O2 | C16 | C17 | N2 | 44.7° | 65.1° |
| O2 | C16 | C15 | H23 | 58.3° | 179.0° |
| O2 | C16 | C17 | H25 | 164.9° | 174.9° |
| O2 | C16 | C17 | H26 | 75.5° | 54.9° |
| C17 | N2 | C18 | C21 | 70.1° | 175.1° |
| C17 | N2 | C18 | C20 | 54.9° | 64.8° |
| C17 | N2 | C18 | H27 | 120.4° | 124.0° |
| C17 | N2 | C18 | C19 | 172.9° | 55.1° |
| N2 | C17 | C16 | H24 | 74.1° | 54.9° |
| N2 | C17 | H25 | H26 | 119.4° | 120.0° |
| C26 | C21 | C18 | C20 | 176.7° | 60.0° |
| C26 | C21 | C18 | N2 | 58.1° | 180.0° |
| C26 | C21 | C18 | C19 | 58.3° | 60.0° |
| C26 | C21 | C22 | H34 | 177.9° | 180.0° |
| C21 | C18 | C20 | N2 | 123.1° | 120.0° |
| C21 | C18 | C20 | C19 | 118.9° | 120.0° |
| C21 | C18 | N2 | C19 | 117.0° | 120.0° |
| C21 | C18 | N2 | H27 | 50.3° | 60.9° |
| C21 | C18 | C19 | H30 | 180.0° | 173.4° |
| C21 | C18 | C19 | H28 | 60.0° | 53.3° |
| C21 | C18 | C19 | H29 | 60.0° | 66.6° |
| C21 | C18 | C20 | H32 | 180.0° | 62.4° |
| C21 | C18 | C20 | H33 | 60.0° | 57.6° |
| C21 | C18 | C20 | H31 | 60.0° | 177.6° |
| C18 | C21 | C22 | H34 | 4.2° | 0.3° |
| C18 | C21 | C26 | H37 | 2.6° | 0.0° |
| C20 | C18 | N2 | C19 | 117.9° | 119.9° |
| C20 | C18 | N2 | H27 | 175.3° | 59.1° |
| C20 | C18 | C19 | H30 | 58.5° | 53.3° |
| C20 | C18 | C19 | H28 | 61.4° | 66.7° |
| C20 | C18 | C19 | H29 | 178.5° | 173.4° |
| C18 | C20 | H32 | H33 | 120.0° | 120.0° |
| C18 | C20 | H32 | H31 | 120.0° | 120.0° |
| C18 | C20 | H33 | H31 | 120.0° | 120.0° |
| C18 | N2 | C17 | H25 | 81.9° | 59.3° |
| C18 | N2 | C17 | H26 | 37.6° | 60.7° |
| N2 | C18 | C19 | H30 | 62.7° | 66.6° |
| N2 | C18 | C19 | H28 | 177.3° | 173.4° |
| N2 | C18 | C19 | H29 | 57.3° | 53.4° |
| N2 | C18 | C20 | H32 | 56.9° | 57.6° |
| N2 | C18 | C20 | H33 | 63.1° | 177.6° |
| N2 | C18 | C20 | H31 | 176.9° | 62.4° |
| C19 | C18 | N2 | H27 | 66.8° | 179.1° |
| C18 | C19 | H30 | H28 | 120.0° | 120.0° |
| C18 | C19 | H30 | H29 | 120.0° | 120.1° |
| C18 | C19 | H28 | H29 | 120.0° | 120.0° |
| C19 | C18 | C20 | H32 | 61.1° | 177.6° |
| C19 | C18 | C20 | H33 | 179.0° | 62.4° |
| C19 | C18 | C20 | H31 | 58.9° | 57.6° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H5 | 59.5° | 60.0° |
| H1 | C1 | C2 | H4 | 59.5° | 180.0° |
| H2 | C1 | C2 | H5 | 179.5° | 180.0° |
| H2 | C1 | C2 | H4 | 60.5° | 60.0° |
| H3 | C1 | C2 | H5 | 60.5° | 60.0° |
| H3 | C1 | C2 | H4 | 179.5° | 60.1° |
| H5 | C2 | C3 | H6 | 39.3° | 180.0° |
| H5 | C2 | C3 | H7 | 159.3° | 60.0° |
| H4 | C2 | C3 | H6 | 158.3° | 60.0° |
| H4 | C2 | C3 | H7 | 81.7° | 180.0° |
| H9 | C4 | C5 | H10 | 61.3° | 170.5° |
| H9 | C4 | C5 | H11 | 55.7° | 67.9° |
| H8 | C4 | C5 | H10 | 59.3° | 52.0° |
| H8 | C4 | C5 | H11 | 176.3° | 173.6° |
| H10 | C5 | C6 | H12 | 179.3° | 96.8° |
| H10 | C5 | C6 | H13 | 62.2° | 142.6° |
| H11 | C5 | C6 | H12 | 62.3° | 23.3° |
| H11 | C5 | C6 | H13 | 179.2° | 97.3° |
| H12 | C6 | C7 | H14 | 168.4° | 178.0° |
| H12 | C6 | C7 | H15 | 73.5° | 58.7° |
| H13 | C6 | C7 | H14 | 49.9° | 61.3° |
| H13 | C6 | C7 | H15 | 168.0° | 179.4° |
| H14 | C7 | C8 | H16 | 69.4° | 110.3° |
| H14 | C7 | C8 | H17 | 172.1° | 130.5° |
| H15 | C7 | C8 | H16 | 48.7° | 9.3° |
| H15 | C7 | C8 | H17 | 69.8° | 109.9° |
| H18 | C10 | C11 | H19 | 4.4° | 0.3° |
| H19 | C11 | C12 | H20 | 2.0° | 0.1° |
| H21 | C14 | C15 | H23 | 62.4° | 119.8° |
| H22 | C14 | C15 | H23 | 178.7° | 124.5° |
| H23 | C15 | C16 | H24 | 177.6° | 61.0° |
| H23 | C15 | N3 | H42 | 162.5° | 112.1° |
| H24 | C16 | C17 | H25 | 46.1° | 65.1° |
| H24 | C16 | C17 | H26 | 165.7° | 174.9° |
| H24 | C16 | O2 | H48 | 61.7° | 180.0° |
| H25 | C17 | N2 | H27 | 157.7° | 176.8° |
| H26 | C17 | N2 | H27 | 82.8° | 63.3° |
| H30 | C19 | H28 | H29 | 120.0° | 120.0° |
| H32 | C20 | H33 | H31 | 120.0° | 120.0° |
| H34 | C22 | C23 | H35 | 2.0° | 0.0° |
| H35 | C23 | C24 | H36 | 3.2° | 0.1° |
| H39 | C27 | H40 | H38 | 120.0° | 120.0° |
| H43 | C30 | C31 | H44 | 2.7° | 0.0° |
| H44 | C31 | C32 | H45 | 3.7° | 0.2° |
