A1AFG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C10 | sing | 1.48Å | 1.50Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C18 | sing | 1.39Å | 1.39Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C5 | sing | 1.51Å | 1.51Å | |
| C10 | O1 | doub | 1.22Å | 1.23Å | |
| C10 | N2 | sing | 1.35Å | 1.38Å | |
| N2 | C11 | sing | 1.38Å | 1.38Å | |
| C11 | N3 | doub | 1.29Å | 1.30Å | Aromatic |
| N3 | C12 | sing | 1.35Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| S1 | C11 | sing | 1.76Å | 1.75Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C24 | sing | 1.48Å | 1.49Å | |
| C22 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C22 | C23 | sing | 1.48Å | 1.51Å | |
| N4 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C23 | O2 | doub | 1.21Å | 1.22Å | |
| C23 | O3 | sing | 1.35Å | 1.30Å | |
| C24 | C25 | doub | 1.37Å | 1.38Å | Aromatic |
| C25 | N5 | sing | 1.35Å | 1.35Å | Aromatic |
| C25 | C28 | sing | 1.51Å | 1.49Å | |
| N5 | N6 | sing | 1.40Å | 1.37Å | Aromatic |
| N5 | C27 | sing | 1.46Å | 1.45Å | |
| N6 | C26 | doub | 1.31Å | 1.32Å | Aromatic |
| C26 | C24 | sing | 1.41Å | 1.40Å | Aromatic |
| C29 | C27 | sing | 1.53Å | 1.54Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C29 | C36 | sing | 1.53Å | 1.54Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C31 | C32 | sing | 1.53Å | 1.54Å | |
| C31 | C37 | sing | 1.53Å | 1.54Å | |
| C32 | C33 | sing | 1.53Å | 1.54Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| C33 | C35 | sing | 1.53Å | 1.54Å | |
| C34 | C29 | sing | 1.53Å | 1.54Å | |
| C35 | C38 | sing | 1.53Å | 1.54Å | |
| C36 | C38 | sing | 1.53Å | 1.54Å | |
| C38 | C37 | sing | 1.53Å | 1.54Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H24 | sing | 1.09Å | 1.10Å | |
| C31 | H26 | sing | 1.09Å | 1.10Å | |
| C32 | H28 | sing | 1.09Å | 1.10Å | |
| C32 | H27 | sing | 1.09Å | 1.10Å | |
| C33 | H29 | sing | 1.09Å | 1.10Å | |
| C34 | H31 | sing | 1.09Å | 1.10Å | |
| C34 | H30 | sing | 1.09Å | 1.10Å | |
| C35 | H32 | sing | 1.09Å | 1.10Å | |
| C35 | H33 | sing | 1.09Å | 1.10Å | |
| C36 | H35 | sing | 1.09Å | 1.10Å | |
| C36 | H34 | sing | 1.09Å | 1.10Å | |
| C37 | H36 | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.8° | 119.7° |
| C2 | C1 | C6 | 120.4° | 120.0° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | H2 | 120.1° | 120.2° |
| C2 | C3 | C4 | 119.9° | 120.1° |
| C2 | C3 | C10 | 118.5° | 120.0° |
| C3 | C2 | H2 | 120.1° | 120.1° |
| C4 | C3 | C10 | 121.4° | 119.9° |
| C3 | C4 | C5 | 119.9° | 119.6° |
| C3 | C4 | C7 | 119.0° | 118.5° |
| C3 | C10 | O1 | 121.3° | 120.0° |
| C3 | C10 | N2 | 116.6° | 120.0° |
| C5 | C4 | C7 | 121.1° | 121.9° |
| C4 | C5 | C6 | 119.0° | 119.9° |
| C4 | C5 | C9 | 121.2° | 121.6° |
| C4 | C7 | N1 | 113.2° | 110.5° |
| C4 | C7 | H4 | 108.5° | 109.3° |
| C4 | C7 | H5 | 108.5° | 109.3° |
| C5 | C6 | C1 | 121.0° | 120.7° |
| C6 | C5 | C9 | 119.8° | 118.5° |
| C5 | C6 | H3 | 119.5° | 119.7° |
| C1 | C6 | H3 | 119.5° | 119.7° |
| C6 | C1 | H1 | 119.8° | 120.0° |
| C7 | N1 | C8 | 113.9° | 110.2° |
| C7 | N1 | C18 | 117.1° | 111.0° |
| N1 | C7 | H4 | 108.5° | 109.3° |
| N1 | C7 | H5 | 108.5° | 109.2° |
| C8 | N1 | C18 | 119.6° | 111.0° |
| N1 | C8 | C9 | 110.6° | 108.5° |
| N1 | C8 | H6 | 109.2° | 109.6° |
| N1 | C8 | H7 | 109.2° | 109.6° |
| N1 | C18 | C19 | 120.9° | 119.5° |
| N1 | C18 | N4 | 116.4° | 119.5° |
| C8 | C9 | C5 | 111.3° | 110.0° |
| C9 | C8 | H6 | 109.2° | 109.7° |
| C9 | C8 | H7 | 109.2° | 109.6° |
| C8 | C9 | H8 | 109.0° | 109.4° |
| C8 | C9 | H9 | 109.0° | 109.4° |
| C5 | C9 | H8 | 109.0° | 109.4° |
| C5 | C9 | H9 | 109.0° | 109.4° |
| O1 | C10 | N2 | 122.1° | 120.0° |
| C10 | N2 | C11 | 123.6° | 120.0° |
| C10 | N2 | H10 | 118.2° | 120.0° |
| N2 | C11 | N3 | 121.0° | 124.8° |
| N2 | C11 | S1 | 122.0° | 124.9° |
| C11 | N2 | H10 | 118.2° | 120.0° |
| C11 | N3 | C12 | 109.6° | 117.9° |
| N3 | C11 | S1 | 117.0° | 110.3° |
| N3 | C12 | C13 | 115.2° | 112.9° |
| N3 | C12 | C14 | 125.5° | 128.7° |
| C13 | C12 | C14 | 119.3° | 118.3° |
| C12 | C13 | S1 | 110.0° | 108.4° |
| C12 | C13 | C17 | 121.1° | 120.4° |
| C12 | C14 | C15 | 119.5° | 120.4° |
| C12 | C14 | H11 | 120.3° | 119.8° |
| C13 | S1 | C11 | 88.3° | 90.5° |
| S1 | C13 | C17 | 128.9° | 131.2° |
| C14 | C15 | C16 | 120.7° | 120.6° |
| C14 | C15 | H12 | 119.6° | 119.6° |
| C15 | C14 | H11 | 120.2° | 119.8° |
| C15 | C16 | C17 | 120.5° | 120.0° |
| C16 | C15 | H12 | 119.6° | 119.7° |
| C15 | C16 | H13 | 119.8° | 120.0° |
| C16 | C17 | C13 | 118.9° | 120.2° |
| C16 | C17 | H14 | 120.5° | 119.9° |
| C17 | C16 | H13 | 119.8° | 120.0° |
| C13 | C17 | H14 | 120.6° | 119.9° |
| C18 | C19 | C20 | 118.3° | 119.5° |
| C19 | C18 | N4 | 122.6° | 121.0° |
| C18 | C19 | H15 | 120.8° | 120.2° |
| C19 | C20 | C21 | 120.1° | 118.5° |
| C19 | C20 | H16 | 119.9° | 120.7° |
| C20 | C19 | H15 | 120.8° | 120.3° |
| C20 | C21 | C22 | 117.5° | 119.0° |
| C20 | C21 | C24 | 119.2° | 120.5° |
| C21 | C20 | H16 | 119.9° | 120.8° |
| C22 | C21 | C24 | 123.3° | 120.5° |
| C21 | C22 | N4 | 123.2° | 120.4° |
| C21 | C22 | C23 | 121.1° | 119.8° |
| C21 | C24 | C25 | 127.5° | 126.2° |
| C21 | C24 | C26 | 127.9° | 126.2° |
| N4 | C22 | C23 | 115.7° | 119.8° |
| C22 | N4 | C18 | 118.2° | 121.7° |
| C22 | C23 | O2 | 121.3° | 120.0° |
| C22 | C23 | O3 | 114.8° | 119.9° |
| O2 | C23 | O3 | 123.9° | 120.0° |
| C23 | O3 | H17 | 109.5° | 117.0° |
| C24 | C25 | N5 | 106.4° | 107.6° |
| C24 | C25 | C28 | 129.2° | 126.2° |
| C25 | C24 | C26 | 104.6° | 107.5° |
| N5 | C25 | C28 | 124.2° | 126.2° |
| C25 | N5 | N6 | 112.5° | 108.3° |
| C25 | N5 | C27 | 128.6° | 125.9° |
| C25 | C28 | H21 | 109.5° | 109.5° |
| C25 | C28 | H23 | 109.4° | 109.4° |
| C25 | C28 | H22 | 109.5° | 109.5° |
| N6 | N5 | C27 | 118.9° | 125.9° |
| N5 | N6 | C26 | 104.1° | 108.6° |
| N5 | C27 | C29 | 121.0° | 109.4° |
| N5 | C27 | H19 | 106.5° | 109.5° |
| N5 | C27 | H20 | 106.5° | 109.5° |
| N6 | C26 | C24 | 112.4° | 108.1° |
| N6 | C26 | H18 | 123.8° | 125.9° |
| C24 | C26 | H18 | 123.8° | 126.0° |
| C27 | C29 | C30 | 111.1° | 109.4° |
| C27 | C29 | C36 | 110.5° | 109.5° |
| C27 | C29 | C34 | 109.5° | 109.5° |
| C29 | C27 | H19 | 106.5° | 109.5° |
| C29 | C27 | H20 | 106.5° | 109.4° |
| C30 | C29 | C36 | 108.6° | 109.5° |
| C29 | C30 | C31 | 110.6° | 109.4° |
| C30 | C29 | C34 | 108.5° | 109.4° |
| C29 | C30 | H25 | 109.2° | 109.5° |
| C29 | C30 | H24 | 109.2° | 109.5° |
| C36 | C29 | C34 | 108.5° | 109.5° |
| C29 | C36 | C38 | 110.5° | 109.5° |
| C29 | C36 | H35 | 109.2° | 109.5° |
| C29 | C36 | H34 | 109.2° | 109.4° |
| C30 | C31 | C32 | 109.3° | 109.5° |
| C30 | C31 | C37 | 109.3° | 109.5° |
| C31 | C30 | H25 | 109.2° | 109.5° |
| C31 | C30 | H24 | 109.2° | 109.5° |
| C30 | C31 | H26 | 109.5° | 109.4° |
| C32 | C31 | C37 | 109.6° | 109.5° |
| C31 | C32 | C33 | 109.6° | 109.5° |
| C32 | C31 | H26 | 109.6° | 109.5° |
| C31 | C32 | H28 | 109.5° | 109.5° |
| C31 | C32 | H27 | 109.5° | 109.5° |
| C31 | C37 | C38 | 109.6° | 109.5° |
| C37 | C31 | H26 | 109.5° | 109.5° |
| C31 | C37 | H36 | 109.4° | 109.5° |
| C31 | C37 | H37 | 109.5° | 109.5° |
| C32 | C33 | C34 | 109.3° | 109.5° |
| C32 | C33 | C35 | 109.5° | 109.5° |
| C33 | C32 | H28 | 109.4° | 109.5° |
| C33 | C32 | H27 | 109.5° | 109.5° |
| C32 | C33 | H29 | 109.6° | 109.5° |
| C34 | C33 | C35 | 109.3° | 109.5° |
| C33 | C34 | C29 | 110.5° | 109.4° |
| C34 | C33 | H29 | 109.5° | 109.4° |
| C33 | C34 | H31 | 109.2° | 109.5° |
| C33 | C34 | H30 | 109.2° | 109.5° |
| C33 | C35 | C38 | 109.6° | 109.4° |
| C35 | C33 | H29 | 109.6° | 109.5° |
| C33 | C35 | H32 | 109.4° | 109.5° |
| C33 | C35 | H33 | 109.5° | 109.5° |
| C29 | C34 | H31 | 109.2° | 109.5° |
| C29 | C34 | H30 | 109.2° | 109.5° |
| C35 | C38 | C36 | 109.3° | 109.5° |
| C35 | C38 | C37 | 109.6° | 109.4° |
| C38 | C35 | H32 | 109.4° | 109.5° |
| C38 | C35 | H33 | 109.4° | 109.5° |
| C35 | C38 | H38 | 109.6° | 109.5° |
| C36 | C38 | C37 | 109.3° | 109.5° |
| C38 | C36 | H35 | 109.2° | 109.5° |
| C38 | C36 | H34 | 109.2° | 109.5° |
| C36 | C38 | H38 | 109.5° | 109.5° |
| C38 | C37 | H36 | 109.4° | 109.5° |
| C38 | C37 | H37 | 109.4° | 109.5° |
| C37 | C38 | H38 | 109.6° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.2° |
| H6 | C8 | H7 | 109.5° | 109.8° |
| H21 | C28 | H23 | 109.5° | 109.5° |
| H21 | C28 | H22 | 109.4° | 109.5° |
| H23 | C28 | H22 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.3° |
| H19 | C27 | H20 | 109.5° | 109.5° |
| H25 | C30 | H24 | 109.4° | 109.5° |
| H28 | C32 | H27 | 109.4° | 109.5° |
| H31 | C34 | H30 | 109.5° | 109.5° |
| H32 | C35 | H33 | 109.5° | 109.4° |
| H35 | C36 | H34 | 109.5° | 109.4° |
| H36 | C37 | H37 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 2.2° | 0.1° |
| C1 | C2 | C3 | C10 | 172.8° | 180.0° |
| C2 | C1 | C6 | C5 | 1.2° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | H3 | 178.8° | 180.0° |
| C2 | C3 | C4 | C10 | 174.8° | 179.9° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C2 | C3 | C4 | C7 | 179.0° | 179.8° |
| C3 | C2 | C1 | C6 | 0.9° | 0.2° |
| C2 | C3 | C10 | O1 | 168.7° | 180.0° |
| C2 | C3 | C10 | N2 | 8.3° | 0.0° |
| C3 | C2 | C1 | H1 | 179.1° | 179.9° |
| C3 | C4 | C5 | C7 | 177.7° | 179.8° |
| C3 | C4 | C5 | C6 | 0.8° | 0.1° |
| C3 | C4 | C7 | N1 | 168.5° | 162.5° |
| C3 | C4 | C5 | C9 | 177.0° | 179.5° |
| C4 | C3 | C10 | O1 | 6.2° | 0.0° |
| C4 | C3 | C10 | N2 | 176.8° | 179.9° |
| C3 | C4 | C7 | H4 | 48.0° | 77.2° |
| C3 | C4 | C7 | H5 | 70.9° | 42.3° |
| C4 | C3 | C2 | H2 | 177.9° | 180.0° |
| C10 | C3 | C4 | C5 | 173.5° | 179.9° |
| C10 | C3 | C4 | C7 | 4.2° | 0.3° |
| C3 | C10 | O1 | N2 | 176.8° | 180.0° |
| C3 | C10 | N2 | C11 | 167.9° | 180.0° |
| C10 | C3 | C2 | H2 | 7.2° | 0.1° |
| C3 | C10 | N2 | H10 | 12.1° | 0.0° |
| C4 | C5 | C6 | C9 | 177.8° | 179.7° |
| C4 | C5 | C6 | C1 | 2.1° | 0.1° |
| C5 | C4 | C7 | N1 | 13.8° | 17.7° |
| C4 | C5 | C9 | C8 | 23.4° | 17.1° |
| C4 | C5 | C6 | H3 | 177.9° | 179.9° |
| C5 | C4 | C7 | H4 | 134.4° | 102.7° |
| C5 | C4 | C7 | H5 | 106.7° | 137.9° |
| C4 | C5 | C9 | H8 | 96.9° | 137.3° |
| C4 | C5 | C9 | H9 | 143.7° | 103.1° |
| C7 | C4 | C5 | C6 | 176.9° | 179.7° |
| C4 | C7 | N1 | H4 | 120.5° | 120.3° |
| C4 | C7 | N1 | H5 | 120.6° | 120.3° |
| C4 | C7 | N1 | C8 | 42.4° | 52.5° |
| C4 | C7 | N1 | C18 | 171.1° | 175.9° |
| C7 | C4 | C5 | C9 | 5.3° | 0.7° |
| C4 | C7 | H4 | H5 | 118.3° | 119.5° |
| C5 | C6 | C1 | H3 | 180.0° | 179.9° |
| C6 | C5 | C9 | C8 | 158.9° | 163.3° |
| C5 | C6 | C1 | H1 | 178.8° | 180.0° |
| C6 | C5 | C9 | H8 | 80.9° | 43.1° |
| C6 | C5 | C9 | H9 | 38.6° | 76.6° |
| C1 | C6 | C5 | C9 | 175.8° | 179.6° |
| C6 | C1 | C2 | H2 | 179.1° | 179.9° |
| C7 | N1 | C8 | C18 | 145.6° | 123.4° |
| C7 | N1 | C8 | C9 | 62.2° | 71.2° |
| C7 | N1 | C18 | C19 | 10.3° | 179.0° |
| C7 | N1 | C18 | N4 | 167.4° | 0.5° |
| N1 | C7 | H4 | H5 | 118.3° | 119.4° |
| C7 | N1 | C8 | H6 | 177.6° | 169.1° |
| C7 | N1 | C8 | H7 | 58.0° | 48.5° |
| N1 | C8 | C9 | H6 | 120.2° | 119.7° |
| N1 | C8 | C9 | H7 | 120.2° | 119.7° |
| N1 | C8 | C9 | C5 | 50.3° | 50.4° |
| C8 | N1 | C18 | C19 | 134.2° | 56.0° |
| C8 | N1 | C18 | N4 | 48.1° | 123.4° |
| C8 | N1 | C7 | H4 | 162.9° | 67.8° |
| C8 | N1 | C7 | H5 | 78.2° | 172.8° |
| N1 | C8 | H6 | H7 | 119.5° | 120.5° |
| N1 | C8 | C9 | H8 | 70.0° | 170.6° |
| N1 | C8 | C9 | H9 | 170.5° | 69.7° |
| C18 | N1 | C8 | C9 | 152.3° | 165.5° |
| N1 | C18 | C19 | N4 | 177.6° | 179.5° |
| N1 | C18 | C19 | C20 | 176.1° | 180.0° |
| N1 | C18 | N4 | C22 | 176.4° | 179.7° |
| C18 | N1 | C7 | H4 | 50.6° | 55.6° |
| C18 | N1 | C7 | H5 | 68.3° | 63.8° |
| C18 | N1 | C8 | H6 | 32.1° | 45.7° |
| C18 | N1 | C8 | H7 | 87.6° | 74.9° |
| N1 | C18 | C19 | H15 | 3.9° | 0.5° |
| C8 | C9 | C5 | H8 | 120.3° | 120.2° |
| C8 | C9 | C5 | H9 | 120.3° | 120.2° |
| C9 | C8 | H6 | H7 | 119.5° | 120.5° |
| C8 | C9 | H8 | H9 | 119.2° | 119.7° |
| C9 | C5 | C6 | H3 | 4.2° | 0.5° |
| C5 | C9 | C8 | H6 | 170.4° | 170.1° |
| C5 | C9 | C8 | H7 | 69.9° | 69.3° |
| C5 | C9 | H8 | H9 | 119.1° | 119.7° |
| O1 | C10 | N2 | C11 | 9.1° | 0.0° |
| O1 | C10 | N2 | H10 | 170.9° | 180.0° |
| C10 | N2 | C11 | H10 | 180.0° | 180.0° |
| C10 | N2 | C11 | N3 | 178.0° | 180.0° |
| C10 | N2 | C11 | S1 | 2.8° | 0.0° |
| N2 | C11 | N3 | S1 | 179.2° | 180.0° |
| N2 | C11 | N3 | C12 | 179.3° | 180.0° |
| N2 | C11 | S1 | C13 | 179.5° | 180.0° |
| C11 | N3 | C12 | C13 | 0.2° | 0.0° |
| C11 | N3 | C12 | C14 | 179.1° | 180.0° |
| N3 | C11 | S1 | C13 | 0.3° | 0.0° |
| N3 | C11 | N2 | H10 | 2.0° | 0.0° |
| N3 | C12 | C13 | C14 | 179.3° | 180.0° |
| N3 | C12 | C13 | S1 | 0.4° | 0.0° |
| C12 | N3 | C11 | S1 | 0.1° | 0.0° |
| N3 | C12 | C14 | C15 | 179.5° | 180.0° |
| N3 | C12 | C13 | C17 | 179.5° | 179.9° |
| N3 | C12 | C14 | H11 | 0.5° | 0.0° |
| C12 | C13 | S1 | C17 | 179.1° | 179.9° |
| C12 | C13 | S1 | C11 | 0.3° | 0.0° |
| C13 | C12 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C17 | C16 | 0.2° | 0.1° |
| C12 | C13 | C17 | H14 | 179.8° | 180.0° |
| C13 | C12 | C14 | H11 | 179.8° | 180.0° |
| C14 | C12 | C13 | S1 | 178.9° | 180.0° |
| C12 | C14 | C15 | H11 | 180.0° | 180.0° |
| C12 | C14 | C15 | C16 | 0.3° | 0.1° |
| C14 | C12 | C13 | C17 | 0.2° | 0.1° |
| C12 | C14 | C15 | H12 | 179.7° | 180.0° |
| S1 | C13 | C17 | C16 | 178.8° | 180.0° |
| S1 | C13 | C17 | H14 | 1.2° | 0.1° |
| C11 | S1 | C13 | C17 | 179.4° | 179.9° |
| S1 | C11 | N2 | H10 | 177.2° | 180.0° |
| C14 | C15 | C16 | H12 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.4° | 0.1° |
| C14 | C15 | C16 | H13 | 179.7° | 180.0° |
| C15 | C16 | C17 | H13 | 180.0° | 179.9° |
| C15 | C16 | C17 | C13 | 0.3° | 0.0° |
| C15 | C16 | C17 | H14 | 179.7° | 179.9° |
| C16 | C15 | C14 | H11 | 179.7° | 179.9° |
| C16 | C17 | C13 | H14 | 180.0° | 179.9° |
| C17 | C16 | C15 | H12 | 179.7° | 180.0° |
| C13 | C17 | C16 | H13 | 179.7° | 179.9° |
| C18 | C19 | C20 | H15 | 180.0° | 179.4° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C19 | C18 | N4 | C22 | 1.3° | 0.8° |
| C18 | C19 | C20 | H16 | 179.8° | 179.7° |
| C19 | C20 | C21 | H16 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 1.8° | 0.3° |
| C19 | C20 | C21 | C24 | 176.3° | 179.8° |
| C20 | C19 | C18 | N4 | 1.5° | 0.6° |
| C20 | C21 | C22 | C24 | 178.0° | 179.9° |
| C20 | C21 | C22 | N4 | 1.9° | 0.1° |
| C20 | C21 | C22 | C23 | 176.0° | 179.9° |
| C20 | C21 | C24 | C25 | 52.9° | 115.0° |
| C20 | C21 | C24 | C26 | 123.2° | 65.4° |
| C21 | C20 | C19 | H15 | 179.8° | 179.4° |
| C21 | C22 | N4 | C23 | 178.0° | 180.0° |
| C21 | C22 | N4 | C18 | 0.4° | 0.5° |
| C21 | C22 | C23 | O2 | 66.1° | 0.0° |
| C21 | C22 | C23 | O3 | 111.6° | 180.0° |
| C22 | C21 | C24 | C25 | 125.1° | 64.9° |
| C22 | C21 | C24 | C26 | 58.9° | 114.7° |
| C22 | C21 | C20 | H16 | 178.2° | 180.0° |
| C24 | C21 | C22 | N4 | 176.0° | 180.0° |
| C24 | C21 | C22 | C23 | 6.1° | 0.0° |
| C21 | C24 | C25 | C26 | 176.8° | 179.7° |
| C21 | C24 | C25 | N5 | 174.9° | 179.9° |
| C21 | C24 | C25 | C28 | 10.2° | 0.2° |
| C21 | C24 | C26 | N6 | 175.5° | 179.9° |
| C24 | C21 | C20 | H16 | 3.7° | 0.1° |
| C21 | C24 | C26 | H18 | 4.5° | 0.1° |
| N4 | C22 | C23 | O2 | 115.8° | 180.0° |
| N4 | C22 | C23 | O3 | 66.4° | 0.0° |
| C23 | C22 | N4 | C18 | 177.6° | 179.5° |
| C22 | C23 | O2 | O3 | 177.5° | 180.0° |
| C22 | C23 | O3 | H17 | 177.7° | 180.0° |
| N4 | C18 | C19 | H15 | 178.5° | 180.0° |
| O2 | C23 | O3 | H17 | 0.0° | 0.1° |
| C24 | C25 | N5 | C28 | 175.2° | 179.9° |
| C24 | C25 | N5 | N6 | 2.0° | 0.2° |
| C24 | C25 | N5 | C27 | 177.1° | 180.0° |
| C25 | C24 | C26 | N6 | 1.3° | 0.3° |
| C25 | C24 | C26 | H18 | 178.7° | 179.8° |
| C24 | C25 | C28 | H21 | 93.2° | 89.9° |
| C24 | C25 | C28 | H23 | 146.8° | 150.1° |
| C24 | C25 | C28 | H22 | 26.7° | 30.1° |
| C25 | N5 | N6 | C27 | 179.2° | 179.8° |
| C25 | N5 | N6 | C26 | 1.2° | 0.0° |
| N5 | C25 | C24 | C26 | 1.9° | 0.3° |
| C25 | N5 | C27 | C29 | 94.7° | 90.0° |
| N5 | C25 | C28 | H21 | 92.7° | 89.9° |
| N5 | C25 | C28 | H23 | 27.3° | 30.1° |
| N5 | C25 | C28 | H22 | 147.3° | 150.0° |
| C25 | N5 | C27 | H19 | 143.7° | 150.0° |
| C25 | N5 | C27 | H20 | 26.9° | 29.9° |
| C28 | C25 | N5 | N6 | 173.2° | 179.9° |
| C28 | C25 | N5 | C27 | 7.7° | 0.1° |
| C28 | C25 | C24 | C26 | 173.0° | 179.8° |
| C25 | C28 | H21 | H23 | 120.0° | 120.0° |
| C25 | C28 | H21 | H22 | 120.0° | 120.0° |
| C25 | C28 | H23 | H22 | 120.0° | 119.9° |
| N5 | N6 | C26 | C24 | 0.1° | 0.1° |
| N6 | N5 | C27 | C29 | 84.3° | 90.2° |
| N5 | N6 | C26 | H18 | 179.9° | 179.9° |
| N6 | N5 | C27 | H19 | 37.3° | 29.8° |
| N6 | N5 | C27 | H20 | 154.1° | 149.8° |
| C27 | N5 | N6 | C26 | 178.0° | 179.8° |
| N5 | C27 | C29 | H19 | 121.6° | 120.0° |
| N5 | C27 | C29 | H20 | 121.6° | 120.0° |
| N5 | C27 | C29 | C30 | 55.6° | 180.0° |
| N5 | C27 | C29 | C36 | 65.0° | 60.0° |
| N5 | C27 | C29 | C34 | 175.5° | 60.1° |
| N5 | C27 | H19 | H20 | 114.8° | 120.1° |
| N6 | C26 | C24 | H18 | 180.0° | 180.0° |
| C27 | C29 | C30 | C36 | 121.8° | 120.0° |
| C27 | C29 | C30 | C34 | 120.4° | 119.9° |
| C27 | C29 | C36 | C34 | 120.1° | 120.0° |
| C27 | C29 | C30 | C31 | 179.4° | 180.0° |
| C27 | C29 | C34 | C33 | 179.7° | 180.0° |
| C27 | C29 | C36 | C38 | 179.0° | 180.0° |
| C29 | C27 | H19 | H20 | 114.8° | 119.9° |
| C27 | C29 | C30 | H25 | 59.2° | 59.9° |
| C27 | C29 | C30 | H24 | 60.4° | 60.1° |
| C27 | C29 | C34 | H31 | 60.2° | 60.0° |
| C27 | C29 | C34 | H30 | 59.6° | 60.0° |
| C27 | C29 | C36 | H35 | 60.9° | 60.0° |
| C27 | C29 | C36 | H34 | 58.8° | 60.0° |
| C30 | C29 | C36 | C34 | 117.8° | 120.0° |
| C29 | C30 | C31 | H25 | 120.2° | 120.0° |
| C29 | C30 | C31 | H24 | 120.2° | 120.0° |
| C29 | C30 | C31 | C32 | 60.0° | 60.0° |
| C29 | C30 | C31 | C37 | 59.9° | 60.0° |
| C30 | C29 | C34 | C33 | 58.8° | 60.0° |
| C30 | C29 | C36 | C38 | 58.9° | 60.0° |
| C30 | C29 | C27 | H19 | 177.2° | 60.0° |
| C30 | C29 | C27 | H20 | 66.0° | 60.0° |
| C29 | C30 | H25 | H24 | 119.5° | 120.0° |
| C29 | C30 | C31 | H26 | 179.9° | 180.0° |
| C30 | C29 | C34 | H31 | 61.3° | 180.0° |
| C30 | C29 | C34 | H30 | 179.0° | 60.0° |
| C30 | C29 | C36 | H35 | 61.3° | 60.0° |
| C30 | C29 | C36 | H34 | 179.0° | 180.0° |
| C36 | C29 | C30 | C31 | 58.9° | 60.0° |
| C36 | C29 | C34 | C33 | 59.0° | 60.0° |
| C29 | C36 | C38 | C35 | 59.9° | 60.0° |
| C29 | C36 | C38 | H35 | 120.1° | 120.0° |
| C29 | C36 | C38 | H34 | 120.2° | 120.0° |
| C29 | C36 | C38 | C37 | 60.0° | 60.0° |
| C36 | C29 | C27 | H19 | 56.6° | 180.0° |
| C36 | C29 | C27 | H20 | 173.4° | 60.0° |
| C36 | C29 | C30 | H25 | 179.0° | 180.0° |
| C36 | C29 | C30 | H24 | 61.3° | 60.0° |
| C36 | C29 | C34 | H31 | 179.1° | 60.0° |
| C36 | C29 | C34 | H30 | 61.1° | 180.0° |
| C29 | C36 | H35 | H34 | 119.5° | 120.0° |
| C29 | C36 | C38 | H38 | 180.0° | 180.0° |
| C30 | C31 | C32 | C37 | 119.8° | 120.0° |
| C30 | C31 | C32 | H26 | 120.0° | 120.0° |
| C30 | C31 | C37 | H26 | 120.0° | 119.9° |
| C30 | C31 | C32 | C33 | 60.0° | 60.0° |
| C31 | C30 | C29 | C34 | 58.9° | 60.0° |
| C30 | C31 | C37 | C38 | 60.0° | 60.0° |
| C31 | C30 | H25 | H24 | 119.5° | 120.0° |
| C30 | C31 | C32 | H28 | 60.0° | 60.0° |
| C30 | C31 | C32 | H27 | 180.0° | 180.0° |
| C30 | C31 | C37 | H36 | 180.0° | 179.9° |
| C30 | C31 | C37 | H37 | 60.0° | 60.0° |
| C32 | C31 | C37 | H26 | 120.3° | 120.0° |
| C31 | C32 | C33 | H28 | 120.0° | 120.0° |
| C31 | C32 | C33 | H27 | 120.0° | 120.0° |
| C31 | C32 | C33 | C34 | 60.0° | 60.0° |
| C31 | C32 | C33 | C35 | 59.8° | 60.0° |
| C32 | C31 | C37 | C38 | 59.7° | 60.0° |
| C32 | C31 | C30 | H25 | 60.2° | 60.0° |
| C32 | C31 | C30 | H24 | 179.8° | 180.0° |
| C31 | C32 | H28 | H27 | 119.9° | 120.0° |
| C31 | C32 | C33 | H29 | 180.0° | 180.0° |
| C32 | C31 | C37 | H36 | 60.3° | 60.0° |
| C32 | C31 | C37 | H37 | 179.7° | 180.0° |
| C37 | C31 | C32 | C33 | 59.8° | 60.0° |
| C31 | C37 | C38 | C35 | 59.7° | 60.0° |
| C31 | C37 | C38 | C36 | 60.0° | 60.0° |
| C31 | C37 | C38 | H36 | 120.0° | 120.0° |
| C31 | C37 | C38 | H37 | 120.0° | 120.0° |
| C37 | C31 | C30 | H25 | 179.9° | 180.0° |
| C37 | C31 | C30 | H24 | 60.3° | 60.0° |
| C37 | C31 | C32 | H28 | 179.8° | 180.0° |
| C37 | C31 | C32 | H27 | 60.3° | 60.0° |
| C31 | C37 | H36 | H37 | 120.0° | 120.0° |
| C31 | C37 | C38 | H38 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 119.9° | 120.0° |
| C32 | C33 | C34 | H29 | 120.1° | 120.0° |
| C32 | C33 | C35 | H29 | 120.2° | 120.0° |
| C32 | C33 | C34 | C29 | 59.9° | 60.0° |
| C32 | C33 | C35 | C38 | 59.8° | 60.0° |
| C33 | C32 | C31 | H26 | 180.0° | 180.0° |
| C33 | C32 | H28 | H27 | 119.9° | 120.0° |
| C32 | C33 | C34 | H31 | 60.3° | 180.0° |
| C32 | C33 | C34 | H30 | 180.0° | 60.0° |
| C32 | C33 | C35 | H32 | 179.8° | 180.0° |
| C32 | C33 | C35 | H33 | 60.3° | 60.0° |
| C34 | C33 | C35 | H29 | 120.0° | 120.0° |
| C33 | C34 | C29 | H31 | 120.1° | 120.0° |
| C33 | C34 | C29 | H30 | 120.1° | 120.0° |
| C34 | C33 | C35 | C38 | 60.0° | 60.0° |
| C34 | C33 | C32 | H28 | 60.1° | 60.0° |
| C34 | C33 | C32 | H27 | 180.0° | 180.0° |
| C33 | C34 | H31 | H30 | 119.5° | 120.0° |
| C34 | C33 | C35 | H32 | 60.0° | 60.0° |
| C34 | C33 | C35 | H33 | 180.0° | 180.0° |
| C35 | C33 | C34 | C29 | 60.0° | 60.0° |
| C33 | C35 | C38 | H32 | 120.0° | 120.0° |
| C33 | C35 | C38 | H33 | 120.0° | 120.0° |
| C33 | C35 | C38 | C36 | 59.9° | 60.0° |
| C33 | C35 | C38 | C37 | 59.8° | 60.0° |
| C35 | C33 | C32 | H28 | 179.8° | 180.0° |
| C35 | C33 | C32 | H27 | 60.3° | 60.0° |
| C35 | C33 | C34 | H31 | 179.8° | 60.0° |
| C35 | C33 | C34 | H30 | 60.1° | 180.0° |
| C33 | C35 | H32 | H33 | 120.0° | 120.0° |
| C33 | C35 | C38 | H38 | 180.0° | 180.0° |
| C34 | C29 | C36 | C38 | 58.9° | 60.0° |
| C34 | C29 | C27 | H19 | 62.9° | 60.0° |
| C34 | C29 | C27 | H20 | 53.9° | 179.9° |
| C34 | C29 | C30 | H25 | 61.2° | 60.0° |
| C34 | C29 | C30 | H24 | 179.1° | 180.0° |
| C29 | C34 | C33 | H29 | 179.9° | 180.0° |
| C29 | C34 | H31 | H30 | 119.5° | 120.0° |
| C34 | C29 | C36 | H35 | 179.1° | 180.0° |
| C34 | C29 | C36 | H34 | 61.2° | 60.0° |
| C35 | C38 | C36 | C37 | 119.9° | 120.0° |
| C35 | C38 | C36 | H38 | 120.1° | 120.0° |
| C35 | C38 | C37 | H38 | 120.3° | 120.0° |
| C38 | C35 | C33 | H29 | 180.0° | 180.0° |
| C38 | C35 | H32 | H33 | 119.9° | 120.0° |
| C35 | C38 | C36 | H35 | 179.9° | 180.0° |
| C35 | C38 | C36 | H34 | 60.3° | 60.0° |
| C35 | C38 | C37 | H36 | 60.3° | 60.0° |
| C35 | C38 | C37 | H37 | 179.7° | 180.0° |
| C36 | C38 | C37 | H38 | 120.0° | 120.0° |
| C36 | C38 | C35 | H32 | 60.1° | 60.0° |
| C36 | C38 | C35 | H33 | 180.0° | 180.0° |
| C38 | C36 | H35 | H34 | 119.5° | 120.0° |
| C36 | C38 | C37 | H36 | 180.0° | 180.0° |
| C36 | C38 | C37 | H37 | 60.0° | 60.0° |
| C38 | C37 | C31 | H26 | 180.0° | 180.0° |
| C37 | C38 | C35 | H32 | 179.8° | 180.0° |
| C37 | C38 | C35 | H33 | 60.3° | 60.0° |
| C37 | C38 | C36 | H35 | 60.2° | 60.0° |
| C37 | C38 | C36 | H34 | 179.8° | 180.0° |
| C38 | C37 | H36 | H37 | 119.9° | 120.0° |
| H3 | C6 | C1 | H1 | 1.2° | 0.1° |
| H6 | C8 | C9 | H8 | 50.1° | 69.7° |
| H6 | C8 | C9 | H9 | 69.3° | 49.9° |
| H7 | C8 | C9 | H8 | 169.8° | 50.9° |
| H7 | C8 | C9 | H9 | 50.4° | 170.6° |
| H12 | C15 | C14 | H11 | 0.3° | 0.0° |
| H12 | C15 | C16 | H13 | 0.3° | 0.1° |
| H14 | C17 | C16 | H13 | 0.3° | 0.0° |
| H16 | C20 | C19 | H15 | 0.2° | 0.3° |
| H21 | C28 | H23 | H22 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.9° | 0.0° |
| H25 | C30 | C31 | H26 | 59.9° | 60.0° |
| H24 | C30 | C31 | H26 | 59.7° | 60.0° |
| H26 | C31 | C32 | H28 | 60.0° | 60.0° |
| H26 | C31 | C32 | H27 | 60.0° | 60.0° |
| H26 | C31 | C37 | H36 | 60.0° | 60.0° |
| H26 | C31 | C37 | H37 | 60.0° | 60.0° |
| H28 | C32 | C33 | H29 | 60.0° | 60.0° |
| H27 | C32 | C33 | H29 | 59.9° | 60.0° |
| H29 | C33 | C34 | H31 | 59.8° | 60.0° |
| H29 | C33 | C34 | H30 | 59.9° | 60.0° |
| H29 | C33 | C35 | H32 | 60.0° | 60.0° |
| H29 | C33 | C35 | H33 | 59.9° | 60.0° |
| H32 | C35 | C38 | H38 | 60.0° | 60.0° |
| H33 | C35 | C38 | H38 | 60.0° | 60.0° |
| H35 | C36 | C38 | H38 | 59.9° | 60.0° |
| H34 | C36 | C38 | H38 | 59.8° | 60.0° |
| H36 | C37 | C38 | H38 | 60.0° | 59.9° |
| H37 | C37 | C38 | H38 | 60.0° | 60.0° |
