A1B8E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C17 | doub | 1.21Å | 1.20Å | |
| C39 | C19 | sing | 1.53Å | 1.34Å | |
| C17 | C19 | sing | 1.51Å | 1.54Å | |
| C17 | N14 | sing | 1.35Å | 1.51Å | |
| C19 | F42 | sing | 1.40Å | 1.39Å | |
| N14 | C13 | sing | 1.47Å | 1.42Å | |
| N14 | C15 | sing | 1.47Å | 1.44Å | |
| C13 | C12 | sing | 1.53Å | 1.57Å | |
| C12 | N11 | sing | 1.47Å | 1.52Å | |
| C15 | C38 | sing | 1.53Å | 1.57Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C38 | C40 | sing | 1.47Å | 1.55Å | |
| C16 | N11 | sing | 1.47Å | 1.51Å | |
| CL1 | C29 | sing | 1.74Å | 1.76Å | |
| N11 | C6 | sing | 1.39Å | 1.50Å | |
| C28 | C29 | doub | 1.36Å | 1.44Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| C40 | N41 | trip | 1.14Å | 1.16Å | |
| C29 | C25 | sing | 1.40Å | 1.46Å | Aromatic |
| C27 | C26 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | C1 | sing | 1.50Å | 1.56Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C6 | C1 | doub | 1.40Å | 1.49Å | Aromatic |
| C6 | N5 | sing | 1.33Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.37Å | 1.35Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | N9 | sing | 1.47Å | 1.47Å | |
| C25 | C24 | doub | 1.42Å | 1.38Å | Aromatic |
| C25 | C20 | sing | 1.41Å | 1.50Å | Aromatic |
| C26 | C24 | sing | 1.41Å | 1.47Å | Aromatic |
| N9 | C20 | sing | 1.39Å | 1.49Å | |
| N9 | C10 | sing | 1.47Å | 1.50Å | |
| C2 | N3 | doub | 1.33Å | 1.39Å | Aromatic |
| C2 | C10 | sing | 1.51Å | 1.53Å | |
| C4 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | O30 | sing | 1.35Å | 1.43Å | |
| C24 | C23 | sing | 1.41Å | 1.44Å | Aromatic |
| C35 | C36 | sing | 1.55Å | 1.48Å | |
| C35 | C34 | sing | 1.55Å | 1.59Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | O30 | sing | 1.43Å | 1.44Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C36 | C32 | sing | 1.54Å | 1.36Å | |
| C34 | N33 | sing | 1.48Å | 1.28Å | |
| C32 | N33 | sing | 1.47Å | 1.60Å | |
| C23 | C22 | doub | 1.36Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| N33 | C37 | sing | 1.47Å | 1.17Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C28 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C34 | H23 | sing | 1.09Å | 1.10Å | |
| C34 | H24 | sing | 1.09Å | 1.10Å | |
| C35 | H25 | sing | 1.09Å | 1.10Å | |
| C35 | H26 | sing | 1.09Å | 1.10Å | |
| C36 | H27 | sing | 1.09Å | 1.10Å | |
| C36 | H28 | sing | 1.09Å | 1.10Å | |
| C37 | H29 | sing | 1.09Å | 1.10Å | |
| C37 | H30 | sing | 1.09Å | 1.10Å | |
| C37 | H31 | sing | 1.09Å | 1.10Å | |
| C38 | H32 | sing | 1.09Å | 1.10Å | |
| C38 | H33 | sing | 1.09Å | 1.10Å | |
| C39 | H34 | sing | 1.09Å | 1.10Å | |
| C39 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C39 | H37 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C17 | C19 | 120.0° | 120.0° |
| O18 | C17 | N14 | 120.2° | 120.1° |
| C39 | C19 | C17 | 120.2° | 109.4° |
| C39 | C19 | F42 | 120.0° | 109.4° |
| C19 | C39 | H34 | 109.5° | 109.5° |
| C19 | C39 | H35 | 109.4° | 109.5° |
| C39 | C19 | H36 | 90.0° | 109.5° |
| C19 | C39 | H37 | 109.5° | 109.4° |
| C19 | C17 | N14 | 119.8° | 120.0° |
| C17 | C19 | F42 | 119.8° | 109.5° |
| C17 | C19 | H36 | 90.0° | 109.5° |
| C17 | N14 | C13 | 121.3° | 120.9° |
| C17 | N14 | C15 | 121.0° | 120.8° |
| F42 | C19 | H36 | 90.0° | 109.5° |
| C13 | N14 | C15 | 117.7° | 118.3° |
| N14 | C13 | C12 | 114.1° | 108.5° |
| N14 | C13 | H7 | 108.3° | 109.7° |
| N14 | C13 | H8 | 108.3° | 109.8° |
| N14 | C15 | C38 | 108.5° | 109.7° |
| N14 | C15 | C16 | 115.1° | 108.5° |
| N14 | C15 | H9 | 109.2° | 109.8° |
| C13 | C12 | N11 | 107.3° | 109.3° |
| C12 | C13 | H7 | 108.3° | 109.7° |
| C12 | C13 | H8 | 108.3° | 109.6° |
| C13 | C12 | H14 | 110.0° | 109.5° |
| C13 | C12 | H15 | 110.0° | 109.5° |
| C12 | N11 | C16 | 104.0° | 111.3° |
| C12 | N11 | C6 | 124.9° | 111.0° |
| N11 | C12 | H14 | 110.0° | 109.5° |
| N11 | C12 | H15 | 110.0° | 109.5° |
| C38 | C15 | C16 | 108.6° | 109.6° |
| C15 | C38 | C40 | 112.7° | 109.5° |
| C38 | C15 | H9 | 107.4° | 109.6° |
| C15 | C38 | H32 | 108.6° | 109.4° |
| C15 | C38 | H33 | 108.7° | 109.5° |
| C15 | C16 | N11 | 109.6° | 109.3° |
| C16 | C15 | H9 | 107.7° | 109.6° |
| C15 | C16 | H16 | 109.4° | 109.5° |
| C15 | C16 | H17 | 109.4° | 109.5° |
| C38 | C40 | N41 | 179.8° | 180.0° |
| C40 | C38 | H32 | 108.7° | 109.5° |
| C40 | C38 | H33 | 108.6° | 109.5° |
| C16 | N11 | C6 | 115.3° | 111.0° |
| N11 | C16 | H16 | 109.4° | 109.5° |
| N11 | C16 | H17 | 109.4° | 109.5° |
| CL1 | C29 | C28 | 111.4° | 120.2° |
| CL1 | C29 | C25 | 128.0° | 120.2° |
| N11 | C6 | C1 | 126.8° | 120.5° |
| N11 | C6 | N5 | 114.9° | 120.5° |
| C29 | C28 | C27 | 121.8° | 120.9° |
| C28 | C29 | C25 | 120.7° | 119.6° |
| C29 | C28 | H13 | 119.1° | 119.5° |
| C28 | C27 | C26 | 118.5° | 121.0° |
| C27 | C28 | H13 | 119.1° | 119.5° |
| C28 | C27 | H19 | 120.8° | 119.5° |
| C29 | C25 | C24 | 116.2° | 119.5° |
| C29 | C25 | C20 | 127.8° | 121.2° |
| C27 | C26 | C24 | 120.7° | 119.7° |
| C27 | C26 | H12 | 119.6° | 120.2° |
| C26 | C27 | H19 | 120.8° | 119.5° |
| C1 | C7 | C8 | 110.1° | 109.9° |
| C7 | C1 | C6 | 123.6° | 119.4° |
| C7 | C1 | C2 | 118.8° | 121.9° |
| C1 | C7 | H1 | 109.3° | 109.4° |
| C1 | C7 | H2 | 109.3° | 109.4° |
| C7 | C8 | N9 | 108.4° | 108.6° |
| C8 | C7 | H1 | 109.3° | 109.4° |
| C8 | C7 | H2 | 109.3° | 109.4° |
| C7 | C8 | H3 | 109.8° | 109.6° |
| C7 | C8 | H4 | 109.8° | 109.7° |
| C1 | C6 | N5 | 118.3° | 119.0° |
| C6 | C1 | C2 | 117.6° | 118.7° |
| C6 | N5 | C4 | 122.4° | 120.5° |
| C1 | C2 | N3 | 119.4° | 119.0° |
| C1 | C2 | C10 | 122.3° | 121.9° |
| N5 | C4 | N3 | 120.6° | 121.7° |
| N5 | C4 | O30 | 119.7° | 119.1° |
| C8 | N9 | C20 | 116.4° | 111.0° |
| C8 | N9 | C10 | 104.6° | 110.4° |
| N9 | C8 | H3 | 109.7° | 109.6° |
| N9 | C8 | H4 | 109.7° | 109.6° |
| C24 | C25 | C20 | 116.0° | 119.3° |
| C25 | C24 | C26 | 122.1° | 119.3° |
| C25 | C24 | C23 | 122.3° | 119.5° |
| C25 | C20 | N9 | 126.6° | 120.3° |
| C25 | C20 | C21 | 120.0° | 119.4° |
| C26 | C24 | C23 | 115.5° | 121.2° |
| C24 | C26 | H12 | 119.6° | 120.1° |
| C20 | N9 | C10 | 119.4° | 111.0° |
| N9 | C20 | C21 | 113.3° | 120.3° |
| N9 | C10 | C2 | 114.6° | 110.4° |
| N9 | C10 | H5 | 108.2° | 109.3° |
| N9 | C10 | H6 | 108.2° | 109.2° |
| N3 | C2 | C10 | 118.3° | 119.1° |
| C2 | N3 | C4 | 121.7° | 121.1° |
| C2 | C10 | H5 | 108.2° | 109.3° |
| C2 | C10 | H6 | 108.2° | 109.3° |
| N3 | C4 | O30 | 119.7° | 119.2° |
| C4 | O30 | C31 | 115.1° | 117.0° |
| C24 | C23 | C22 | 121.2° | 119.9° |
| C24 | C23 | H18 | 119.4° | 120.0° |
| C36 | C35 | C34 | 106.0° | 101.7° |
| C35 | C36 | C32 | 106.1° | 103.0° |
| C36 | C35 | H25 | 110.3° | 111.0° |
| C36 | C35 | H26 | 110.3° | 111.0° |
| C35 | C36 | H27 | 110.3° | 110.7° |
| C35 | C36 | H28 | 110.3° | 110.7° |
| C35 | C34 | N33 | 107.1° | 104.8° |
| C35 | C34 | H23 | 110.1° | 110.4° |
| C35 | C34 | H24 | 110.0° | 110.5° |
| C34 | C35 | H25 | 110.3° | 110.9° |
| C34 | C35 | H26 | 110.4° | 111.0° |
| C20 | C21 | C22 | 122.5° | 120.7° |
| C20 | C21 | H10 | 118.8° | 119.6° |
| O30 | C31 | C32 | 108.0° | 109.4° |
| O30 | C31 | H20 | 109.8° | 109.5° |
| O30 | C31 | H21 | 109.9° | 109.5° |
| C31 | C32 | C36 | 109.6° | 109.8° |
| C31 | C32 | N33 | 109.7° | 109.9° |
| C32 | C31 | H20 | 109.9° | 109.5° |
| C32 | C31 | H21 | 109.8° | 109.5° |
| C31 | C32 | H22 | 109.4° | 109.9° |
| C36 | C32 | N33 | 107.6° | 107.2° |
| C36 | C32 | H22 | 111.9° | 110.1° |
| C32 | C36 | H27 | 110.3° | 110.7° |
| C32 | C36 | H28 | 110.3° | 110.6° |
| C34 | N33 | C32 | 107.5° | 108.6° |
| C34 | N33 | C37 | 110.5° | 111.0° |
| N33 | C34 | H23 | 110.0° | 110.4° |
| N33 | C34 | H24 | 110.0° | 110.4° |
| C32 | N33 | C37 | 110.5° | 111.0° |
| N33 | C32 | H22 | 108.5° | 109.9° |
| C23 | C22 | C21 | 117.9° | 121.1° |
| C23 | C22 | H11 | 121.1° | 119.4° |
| C22 | C23 | H18 | 119.4° | 120.0° |
| C22 | C21 | H10 | 118.8° | 119.7° |
| C21 | C22 | H11 | 121.0° | 119.4° |
| N33 | C37 | H29 | 109.5° | 109.5° |
| N33 | C37 | H30 | 109.5° | 109.5° |
| N33 | C37 | H31 | 109.4° | 109.4° |
| H1 | C7 | H2 | 109.5° | 109.3° |
| H3 | C8 | H4 | 109.5° | 109.8° |
| H5 | C10 | H6 | 109.4° | 109.3° |
| H7 | C13 | H8 | 109.4° | 109.6° |
| H14 | C12 | H15 | 109.4° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H20 | C31 | H21 | 109.5° | 109.5° |
| H23 | C34 | H24 | 109.5° | 110.3° |
| H25 | C35 | H26 | 109.4° | 110.9° |
| H27 | C36 | H28 | 109.5° | 110.8° |
| H29 | C37 | H30 | 109.5° | 109.5° |
| H29 | C37 | H31 | 109.5° | 109.5° |
| H30 | C37 | H31 | 109.5° | 109.5° |
| H32 | C38 | H33 | 109.5° | 109.4° |
| H34 | C39 | H35 | 109.5° | 109.5° |
| H34 | C39 | H37 | 109.5° | 109.5° |
| H35 | C39 | H37 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C17 | C19 | C39 | 51.5° | 43.9° |
| O18 | C17 | C19 | N14 | 180.0° | 179.9° |
| O18 | C17 | C19 | F42 | 128.6° | 76.0° |
| O18 | C17 | N14 | C13 | 0.0° | 174.5° |
| O18 | C17 | N14 | C15 | 180.0° | 5.5° |
| O18 | C17 | C19 | H36 | 38.5° | 164.0° |
| C39 | C19 | C17 | F42 | 180.0° | 119.9° |
| C39 | C19 | C17 | H36 | 90.0° | 120.0° |
| C39 | C19 | C17 | N14 | 128.5° | 136.1° |
| C39 | C19 | F42 | H36 | 90.0° | 120.0° |
| C19 | C39 | H34 | H35 | 120.0° | 120.0° |
| C19 | C39 | H34 | H37 | 120.0° | 120.0° |
| C19 | C39 | H35 | H37 | 120.0° | 119.9° |
| C17 | C19 | F42 | H36 | 90.0° | 120.0° |
| C19 | C17 | N14 | C13 | 180.0° | 5.4° |
| C19 | C17 | N14 | C15 | 0.0° | 174.5° |
| C17 | C19 | C39 | H34 | 180.0° | 60.0° |
| C17 | C19 | C39 | H35 | 60.0° | 180.0° |
| C17 | C19 | C39 | H37 | 60.0° | 60.0° |
| N14 | C17 | C19 | F42 | 51.4° | 103.9° |
| C17 | N14 | C13 | C15 | 180.0° | 179.9° |
| C17 | N14 | C13 | C12 | 141.6° | 128.9° |
| C17 | N14 | C15 | C38 | 93.3° | 111.4° |
| C17 | N14 | C15 | C16 | 144.8° | 128.9° |
| C17 | N14 | C13 | H7 | 97.7° | 9.1° |
| C17 | N14 | C13 | H8 | 20.9° | 111.3° |
| C17 | N14 | C15 | H9 | 23.5° | 9.1° |
| N14 | C17 | C19 | H36 | 141.5° | 16.1° |
| F42 | C19 | C39 | H34 | 0.0° | 60.0° |
| F42 | C19 | C39 | H35 | 120.0° | 60.0° |
| F42 | C19 | C39 | H37 | 120.0° | 180.0° |
| N14 | C13 | C12 | H7 | 120.7° | 119.8° |
| N14 | C13 | C12 | H8 | 120.7° | 119.9° |
| N14 | C13 | C12 | N11 | 55.4° | 53.8° |
| C13 | N14 | C15 | C38 | 86.7° | 68.5° |
| C13 | N14 | C15 | C16 | 35.2° | 51.2° |
| N14 | C13 | H7 | H8 | 117.8° | 120.5° |
| C13 | N14 | C15 | H9 | 156.5° | 171.0° |
| N14 | C13 | C12 | H14 | 175.1° | 173.8° |
| N14 | C13 | C12 | H15 | 64.3° | 66.1° |
| C15 | N14 | C13 | C12 | 38.4° | 51.2° |
| N14 | C15 | C38 | C16 | 125.8° | 119.0° |
| N14 | C15 | C38 | H9 | 117.9° | 120.6° |
| N14 | C15 | C16 | H9 | 122.0° | 119.9° |
| N14 | C15 | C38 | C40 | 155.8° | 66.0° |
| N14 | C15 | C16 | N11 | 49.5° | 53.8° |
| C15 | N14 | C13 | H7 | 82.3° | 170.9° |
| C15 | N14 | C13 | H8 | 159.1° | 68.6° |
| N14 | C15 | C16 | H16 | 70.5° | 66.1° |
| N14 | C15 | C16 | H17 | 169.5° | 173.8° |
| N14 | C15 | C38 | H32 | 35.4° | 54.0° |
| N14 | C15 | C38 | H33 | 83.7° | 174.0° |
| C13 | C12 | N11 | H14 | 119.7° | 120.0° |
| C13 | C12 | N11 | H15 | 119.7° | 119.9° |
| C13 | C12 | N11 | C16 | 67.8° | 63.1° |
| C13 | C12 | N11 | C6 | 156.8° | 172.8° |
| C12 | C13 | H7 | H8 | 117.9° | 120.4° |
| C13 | C12 | H14 | H15 | 121.0° | 120.0° |
| C12 | N11 | C16 | C15 | 65.5° | 63.1° |
| C12 | N11 | C16 | C6 | 140.4° | 124.1° |
| C12 | N11 | C6 | C1 | 62.4° | 124.9° |
| C12 | N11 | C6 | N5 | 117.1° | 55.1° |
| N11 | C12 | C13 | H7 | 65.3° | 173.5° |
| N11 | C12 | C13 | H8 | 176.1° | 66.1° |
| N11 | C12 | H14 | H15 | 121.0° | 120.1° |
| C12 | N11 | C16 | H16 | 54.5° | 56.9° |
| C12 | N11 | C16 | H17 | 174.5° | 176.9° |
| C38 | C15 | C16 | H9 | 116.1° | 120.3° |
| C15 | C38 | C40 | H32 | 120.4° | 120.0° |
| C15 | C38 | C40 | H33 | 120.5° | 120.1° |
| C38 | C15 | C16 | N11 | 72.4° | 65.9° |
| C15 | C38 | C40 | N41 | 173.1° | 86.9° |
| C38 | C15 | C16 | H16 | 167.6° | 174.1° |
| C38 | C15 | C16 | H17 | 47.7° | 54.1° |
| C15 | C38 | H32 | H33 | 118.6° | 120.0° |
| C16 | C15 | C38 | C40 | 78.4° | 175.0° |
| C15 | C16 | N11 | H16 | 120.0° | 120.0° |
| C15 | C16 | N11 | H17 | 120.0° | 120.0° |
| C15 | C16 | N11 | C6 | 154.1° | 172.8° |
| C15 | C16 | H16 | H17 | 119.9° | 120.1° |
| C16 | C15 | C38 | H32 | 161.2° | 65.0° |
| C16 | C15 | C38 | H33 | 42.1° | 54.9° |
| C40 | C38 | C15 | H9 | 37.9° | 54.7° |
| C40 | C38 | H32 | H33 | 118.5° | 120.0° |
| C16 | N11 | C6 | C1 | 166.5° | 110.8° |
| C16 | N11 | C6 | N5 | 14.0° | 69.2° |
| N11 | C16 | C15 | H9 | 171.5° | 173.7° |
| C16 | N11 | C12 | H14 | 172.5° | 176.9° |
| C16 | N11 | C12 | H15 | 51.9° | 56.8° |
| N11 | C16 | H16 | H17 | 119.9° | 120.1° |
| CL1 | C29 | C28 | C25 | 179.5° | 180.0° |
| CL1 | C29 | C28 | C27 | 179.4° | 180.0° |
| CL1 | C29 | C25 | C24 | 179.4° | 180.0° |
| CL1 | C29 | C25 | C20 | 0.2° | 0.0° |
| CL1 | C29 | C28 | H13 | 0.6° | 0.1° |
| N11 | C6 | C1 | C7 | 1.7° | 0.2° |
| N11 | C6 | C1 | N5 | 179.5° | 180.0° |
| N11 | C6 | C1 | C2 | 179.8° | 179.9° |
| N11 | C6 | N5 | C4 | 179.5° | 179.9° |
| C6 | N11 | C12 | H14 | 37.1° | 52.8° |
| C6 | N11 | C12 | H15 | 83.5° | 67.3° |
| C6 | N11 | C16 | H16 | 85.9° | 67.3° |
| C6 | N11 | C16 | H17 | 34.0° | 52.7° |
| C29 | C28 | C27 | H13 | 180.0° | 179.9° |
| C29 | C28 | C27 | C26 | 0.1° | 0.0° |
| C28 | C29 | C25 | C24 | 0.1° | 0.0° |
| C28 | C29 | C25 | C20 | 179.6° | 179.9° |
| C29 | C28 | C27 | H19 | 179.8° | 180.0° |
| C27 | C28 | C29 | C25 | 0.1° | 0.0° |
| C28 | C27 | C26 | H19 | 180.0° | 180.0° |
| C28 | C27 | C26 | C24 | 0.1° | 0.0° |
| C28 | C27 | C26 | H12 | 180.0° | 179.9° |
| N41 | C40 | C38 | H32 | 66.5° | 153.1° |
| N41 | C40 | C38 | H33 | 52.6° | 33.2° |
| C29 | C25 | C24 | C20 | 179.6° | 179.9° |
| C29 | C25 | C24 | C26 | 0.0° | 0.0° |
| C29 | C25 | C20 | N9 | 1.5° | 0.2° |
| C29 | C25 | C24 | C23 | 179.9° | 180.0° |
| C29 | C25 | C20 | C21 | 179.7° | 180.0° |
| C25 | C29 | C28 | H13 | 179.9° | 180.0° |
| C27 | C26 | C24 | C25 | 0.0° | 0.1° |
| C27 | C26 | C24 | H12 | 180.0° | 180.0° |
| C27 | C26 | C24 | C23 | 179.9° | 180.0° |
| C26 | C27 | C28 | H13 | 179.9° | 179.9° |
| C1 | C7 | C8 | H1 | 120.1° | 120.1° |
| C1 | C7 | C8 | H2 | 120.1° | 120.1° |
| C7 | C1 | C6 | C2 | 178.6° | 179.9° |
| C7 | C1 | C6 | N5 | 178.9° | 179.8° |
| C1 | C7 | C8 | N9 | 57.1° | 50.0° |
| C7 | C1 | C2 | N3 | 179.1° | 179.6° |
| C7 | C1 | C2 | C10 | 1.7° | 0.6° |
| C1 | C7 | H1 | H2 | 119.8° | 119.8° |
| C1 | C7 | C8 | H3 | 62.7° | 69.6° |
| C1 | C7 | C8 | H4 | 176.9° | 169.8° |
| C8 | C7 | C1 | C6 | 160.0° | 163.3° |
| C8 | C7 | C1 | C2 | 18.5° | 16.8° |
| C7 | C8 | N9 | H3 | 119.8° | 119.7° |
| C7 | C8 | N9 | H4 | 119.8° | 119.8° |
| C7 | C8 | N9 | C20 | 153.5° | 165.5° |
| C7 | C8 | N9 | C10 | 72.4° | 71.0° |
| C8 | C7 | H1 | H2 | 119.7° | 119.7° |
| C7 | C8 | H3 | H4 | 120.5° | 120.5° |
| C1 | C6 | N5 | C4 | 0.1° | 0.1° |
| C6 | C1 | C2 | N3 | 0.4° | 0.3° |
| C6 | C1 | C2 | C10 | 179.6° | 179.5° |
| C6 | C1 | C7 | H1 | 39.9° | 76.6° |
| C6 | C1 | C7 | H2 | 79.9° | 43.2° |
| N5 | C6 | C1 | C2 | 0.3° | 0.1° |
| C6 | N5 | C4 | N3 | 0.3° | 0.1° |
| C6 | N5 | C4 | O30 | 179.7° | 179.9° |
| C1 | C2 | C10 | N9 | 14.8° | 17.7° |
| C1 | C2 | N3 | C10 | 179.2° | 179.8° |
| C1 | C2 | N3 | C4 | 0.2° | 0.2° |
| C2 | C1 | C7 | H1 | 138.6° | 103.4° |
| C2 | C1 | C7 | H2 | 101.5° | 136.9° |
| C1 | C2 | C10 | H5 | 106.0° | 137.9° |
| C1 | C2 | C10 | H6 | 135.5° | 102.4° |
| N5 | C4 | N3 | C2 | 0.2° | 0.0° |
| N5 | C4 | N3 | O30 | 180.0° | 180.0° |
| N5 | C4 | O30 | C31 | 13.2° | 180.0° |
| C8 | N9 | C20 | C25 | 77.7° | 119.7° |
| C8 | N9 | C20 | C10 | 127.1° | 123.1° |
| C8 | N9 | C10 | C2 | 51.0° | 52.5° |
| C8 | N9 | C20 | C21 | 100.6° | 60.1° |
| N9 | C8 | C7 | H1 | 177.2° | 70.1° |
| N9 | C8 | C7 | H2 | 63.0° | 170.1° |
| N9 | C8 | H3 | H4 | 120.5° | 120.4° |
| C8 | N9 | C10 | H5 | 69.8° | 172.8° |
| C8 | N9 | C10 | H6 | 171.8° | 67.7° |
| C25 | C24 | C26 | C23 | 179.9° | 179.9° |
| C24 | C25 | C20 | N9 | 179.0° | 179.7° |
| C24 | C25 | C20 | C21 | 0.7° | 0.1° |
| C25 | C24 | C23 | C22 | 0.0° | 0.0° |
| C25 | C24 | C26 | H12 | 180.0° | 179.9° |
| C25 | C24 | C23 | H18 | 179.9° | 180.0° |
| C20 | C25 | C24 | C26 | 179.6° | 180.0° |
| C25 | C20 | N9 | C21 | 178.4° | 179.8° |
| C25 | C20 | N9 | C10 | 155.2° | 117.1° |
| C20 | C25 | C24 | C23 | 0.3° | 0.1° |
| C25 | C20 | C21 | C22 | 0.8° | 0.0° |
| C25 | C20 | C21 | H10 | 179.2° | 180.0° |
| C26 | C24 | C23 | C22 | 179.9° | 180.0° |
| C26 | C24 | C23 | H18 | 0.0° | 0.0° |
| C24 | C26 | C27 | H19 | 179.9° | 180.0° |
| C20 | N9 | C10 | C2 | 176.6° | 176.0° |
| N9 | C20 | C21 | C22 | 179.3° | 179.8° |
| C20 | N9 | C8 | H3 | 86.7° | 74.8° |
| C20 | N9 | C8 | H4 | 33.6° | 45.8° |
| C20 | N9 | C10 | H5 | 62.6° | 63.8° |
| C20 | N9 | C10 | H6 | 55.8° | 55.8° |
| N9 | C20 | C21 | H10 | 0.7° | 0.2° |
| N9 | C10 | C2 | N3 | 164.5° | 162.5° |
| N9 | C10 | C2 | H5 | 120.8° | 120.3° |
| N9 | C10 | C2 | H6 | 120.8° | 120.1° |
| C10 | N9 | C20 | C21 | 26.4° | 63.1° |
| C10 | N9 | C8 | H3 | 47.4° | 48.7° |
| C10 | N9 | C8 | H4 | 167.7° | 169.2° |
| N9 | C10 | H5 | H6 | 117.6° | 119.5° |
| C2 | N3 | C4 | O30 | 179.8° | 180.0° |
| N3 | C2 | C10 | H5 | 74.8° | 42.3° |
| N3 | C2 | C10 | H6 | 43.7° | 77.4° |
| C10 | C2 | N3 | C4 | 179.4° | 179.6° |
| C2 | C10 | H5 | H6 | 117.6° | 119.6° |
| N3 | C4 | O30 | C31 | 166.8° | 0.0° |
| C4 | O30 | C31 | C32 | 173.0° | 180.0° |
| C4 | O30 | C31 | H20 | 67.2° | 60.0° |
| C4 | O30 | C31 | H21 | 53.3° | 60.1° |
| C24 | C23 | C22 | H18 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.0° | 0.0° |
| C24 | C23 | C22 | H11 | 180.0° | 180.0° |
| C23 | C24 | C26 | H12 | 0.1° | 0.0° |
| C36 | C35 | C34 | H25 | 119.5° | 118.1° |
| C36 | C35 | C34 | H26 | 119.5° | 118.1° |
| C35 | C36 | C32 | C31 | 97.4° | 141.7° |
| C35 | C36 | C32 | H27 | 119.5° | 118.4° |
| C35 | C36 | C32 | H28 | 119.5° | 118.4° |
| C36 | C35 | C34 | N33 | 3.2° | 37.1° |
| C35 | C36 | C32 | N33 | 22.0° | 22.3° |
| C35 | C36 | C32 | H22 | 141.1° | 97.2° |
| C36 | C35 | C34 | H23 | 116.4° | 81.8° |
| C36 | C35 | C34 | H24 | 122.8° | 156.0° |
| C36 | C35 | H25 | H26 | 121.6° | 123.9° |
| C35 | C36 | H27 | H28 | 121.6° | 123.3° |
| C34 | C35 | C36 | C32 | 13.0° | 35.7° |
| C35 | C34 | N33 | H23 | 119.6° | 118.8° |
| C35 | C34 | N33 | H24 | 119.6° | 118.9° |
| C35 | C34 | N33 | C32 | 15.7° | 24.1° |
| C35 | C34 | N33 | C37 | 105.0° | 98.2° |
| C35 | C34 | H23 | H24 | 121.1° | 122.3° |
| C34 | C35 | H25 | H26 | 121.6° | 123.9° |
| C34 | C35 | C36 | H27 | 106.4° | 82.7° |
| C34 | C35 | C36 | H28 | 132.5° | 154.0° |
| C20 | C21 | C22 | C23 | 0.4° | 0.0° |
| C20 | C21 | C22 | H10 | 180.0° | 180.0° |
| C20 | C21 | C22 | H11 | 179.6° | 180.0° |
| O30 | C31 | C32 | H20 | 119.8° | 120.0° |
| O30 | C31 | C32 | H21 | 119.8° | 120.0° |
| O30 | C31 | C32 | C36 | 154.7° | 175.8° |
| O30 | C31 | C32 | N33 | 36.7° | 66.5° |
| O30 | C31 | H20 | H21 | 120.7° | 120.0° |
| O30 | C31 | C32 | H22 | 82.2° | 54.6° |
| C31 | C32 | C36 | N33 | 119.3° | 119.4° |
| C31 | C32 | C36 | H22 | 121.6° | 121.1° |
| C31 | C32 | N33 | C34 | 93.9° | 118.4° |
| C31 | C32 | N33 | H22 | 119.5° | 121.1° |
| C31 | C32 | N33 | C37 | 145.5° | 119.3° |
| C32 | C31 | H20 | H21 | 120.7° | 120.0° |
| C31 | C32 | C36 | H27 | 143.2° | 23.3° |
| C31 | C32 | C36 | H28 | 22.1° | 100.0° |
| C36 | C32 | N33 | C34 | 25.4° | 1.0° |
| C36 | C32 | N33 | H22 | 121.3° | 119.6° |
| C36 | C32 | N33 | C37 | 95.3° | 121.3° |
| C36 | C32 | C31 | H20 | 34.9° | 55.8° |
| C36 | C32 | C31 | H21 | 85.6° | 64.2° |
| C32 | C36 | C35 | H25 | 106.4° | 82.4° |
| C32 | C36 | C35 | H26 | 132.5° | 153.8° |
| C32 | C36 | H27 | H28 | 121.6° | 123.1° |
| C34 | N33 | C32 | C37 | 120.7° | 122.3° |
| C34 | N33 | C32 | H22 | 146.7° | 120.6° |
| N33 | C34 | H23 | H24 | 121.1° | 122.3° |
| N33 | C34 | C35 | H25 | 122.7° | 81.0° |
| N33 | C34 | C35 | H26 | 116.3° | 155.2° |
| C34 | N33 | C37 | H29 | 180.0° | 179.2° |
| C34 | N33 | C37 | H30 | 60.0° | 59.1° |
| C34 | N33 | C37 | H31 | 60.0° | 60.9° |
| N33 | C32 | C31 | H20 | 83.1° | 173.5° |
| N33 | C32 | C31 | H21 | 156.5° | 53.5° |
| C32 | N33 | C34 | H23 | 103.9° | 94.7° |
| C32 | N33 | C34 | H24 | 135.3° | 143.0° |
| N33 | C32 | C36 | H27 | 97.5° | 96.1° |
| N33 | C32 | C36 | H28 | 141.4° | 140.7° |
| C32 | N33 | C37 | H29 | 61.2° | 59.9° |
| C32 | N33 | C37 | H30 | 178.8° | 180.0° |
| C32 | N33 | C37 | H31 | 58.8° | 60.0° |
| C23 | C22 | C21 | H11 | 180.0° | 180.0° |
| C23 | C22 | C21 | H10 | 179.6° | 179.9° |
| C21 | C22 | C23 | H18 | 180.0° | 180.0° |
| C37 | N33 | C32 | H22 | 26.0° | 1.7° |
| C37 | N33 | C34 | H23 | 135.4° | 143.0° |
| C37 | N33 | C34 | H24 | 14.7° | 20.7° |
| N33 | C37 | H29 | H30 | 120.0° | 120.0° |
| N33 | C37 | H29 | H31 | 120.0° | 119.9° |
| N33 | C37 | H30 | H31 | 120.0° | 120.0° |
| H1 | C7 | C8 | H3 | 57.4° | 170.2° |
| H1 | C7 | C8 | H4 | 63.0° | 49.6° |
| H2 | C7 | C8 | H3 | 177.2° | 50.5° |
| H2 | C7 | C8 | H4 | 56.8° | 70.1° |
| H7 | C13 | C12 | H14 | 54.4° | 66.5° |
| H7 | C13 | C12 | H15 | 175.0° | 53.6° |
| H8 | C13 | C12 | H14 | 64.2° | 53.9° |
| H8 | C13 | C12 | H15 | 56.4° | 174.0° |
| H9 | C15 | C16 | H16 | 51.5° | 53.8° |
| H9 | C15 | C16 | H17 | 68.4° | 66.2° |
| H9 | C15 | C38 | H32 | 82.5° | 174.7° |
| H9 | C15 | C38 | H33 | 158.4° | 65.4° |
| H10 | C21 | C22 | H11 | 0.4° | 0.0° |
| H11 | C22 | C23 | H18 | 0.0° | 0.0° |
| H12 | C26 | C27 | H19 | 0.1° | 0.0° |
| H13 | C28 | C27 | H19 | 0.2° | 0.0° |
| H20 | C31 | C32 | H22 | 158.0° | 65.4° |
| H21 | C31 | C32 | H22 | 37.5° | 174.6° |
| H22 | C32 | C36 | H27 | 21.6° | 144.4° |
| H22 | C32 | C36 | H28 | 99.4° | 21.2° |
| H23 | C34 | C35 | H25 | 3.0° | 160.1° |
| H23 | C34 | C35 | H26 | 124.1° | 36.3° |
| H24 | C34 | C35 | H25 | 117.7° | 37.9° |
| H24 | C34 | C35 | H26 | 3.4° | 85.9° |
| H25 | C35 | C36 | H27 | 134.1° | 159.2° |
| H25 | C35 | C36 | H28 | 13.0° | 35.9° |
| H26 | C35 | C36 | H27 | 13.0° | 35.4° |
| H26 | C35 | C36 | H28 | 108.0° | 87.9° |
| H29 | C37 | H30 | H31 | 120.0° | 120.0° |
| H34 | C39 | H35 | H37 | 120.0° | 120.0° |
| H34 | C39 | C19 | H36 | 90.0° | NaN° |
| H35 | C39 | C19 | H36 | 30.0° | 60.0° |
| H36 | C19 | C39 | H37 | 150.0° | 60.0° |
