A1IG0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C2 | sing | 1.39Å | 1.36Å | |
| C2 | N2 | doub | 1.30Å | 1.30Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.47Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | F1 | sing | 1.35Å | 1.36Å | |
| C7 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C10 | doub | 1.34Å | 1.36Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| N1 | C11 | sing | 1.40Å | 1.40Å | |
| C11 | C12 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C16 | sing | 1.35Å | 1.34Å | |
| C16 | O1 | doub | 1.22Å | 1.23Å | |
| C16 | C17 | sing | 1.48Å | 1.50Å | |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | N4 | sing | 1.39Å | 1.39Å | |
| N4 | C21 | sing | 1.35Å | 1.35Å | |
| C21 | O2 | doub | 1.22Å | 1.21Å | |
| C21 | O3 | sing | 1.34Å | 1.38Å | |
| O3 | C22 | sing | 1.36Å | 1.39Å | |
| C22 | C23 | sing | 1.38Å | 1.36Å | Aromatic |
| C12 | N5 | sing | 1.34Å | 1.39Å | Aromatic |
| N5 | C24 | doub | 1.32Å | 1.36Å | Aromatic |
| C24 | C25 | sing | 1.41Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.36Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.50Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.53Å | 1.51Å | |
| C30 | N6 | sing | 1.47Å | 1.46Å | |
| N6 | S2 | sing | 1.66Å | 1.63Å | |
| S2 | C31 | sing | 1.81Å | 1.75Å | |
| S2 | O4 | doub | 1.42Å | 1.43Å | |
| S2 | O5 | doub | 1.42Å | 1.43Å | |
| N6 | C32 | sing | 1.47Å | 1.46Å | |
| C32 | C33 | sing | 1.53Å | 1.51Å | |
| C27 | N7 | doub | 1.31Å | 1.34Å | Aromatic |
| N7 | N8 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C11 | N8 | sing | 1.36Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | N8 | sing | 1.38Å | 1.35Å | Aromatic |
| C20 | C22 | doub | 1.40Å | 1.38Å | Aromatic |
| C28 | C33 | sing | 1.53Å | 1.53Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C30 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H26 | sing | 1.09Å | 1.10Å | |
| C31 | H28 | sing | 1.09Å | 1.10Å | |
| C31 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H27 | sing | 1.09Å | 1.10Å | |
| C32 | H30 | sing | 1.09Å | 1.10Å | |
| C32 | H31 | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H32 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 120.5° | 120.0° |
| C1 | N1 | C11 | 119.0° | 120.0° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| N1 | C1 | H1 | 109.4° | 109.5° |
| N1 | C1 | H2 | 109.4° | 109.5° |
| N1 | C2 | N2 | 121.9° | 125.2° |
| C2 | N1 | C11 | 120.3° | 119.9° |
| N1 | C2 | S1 | 122.5° | 125.3° |
| C2 | N2 | C3 | 110.2° | 116.8° |
| N2 | C2 | S1 | 115.6° | 109.4° |
| N2 | C3 | C4 | 119.2° | 122.4° |
| N2 | C3 | C10 | 114.6° | 115.4° |
| C3 | C4 | C5 | 121.4° | 120.1° |
| C4 | C3 | C10 | 126.2° | 122.3° |
| C3 | C4 | C9 | 120.0° | 120.1° |
| C4 | C5 | C6 | 120.9° | 119.9° |
| C5 | C4 | C9 | 118.5° | 119.8° |
| C4 | C5 | H4 | 119.6° | 120.0° |
| C5 | C6 | C7 | 118.3° | 120.1° |
| C6 | C5 | H4 | 119.6° | 120.0° |
| C5 | C6 | H5 | 120.8° | 120.0° |
| C6 | C7 | F1 | 119.1° | 119.9° |
| C6 | C7 | C8 | 122.9° | 120.2° |
| C7 | C6 | H5 | 120.9° | 119.9° |
| F1 | C7 | C8 | 118.0° | 119.9° |
| C7 | C8 | C9 | 118.3° | 120.1° |
| C7 | C8 | H6 | 120.9° | 120.0° |
| C8 | C9 | C4 | 121.1° | 119.9° |
| C9 | C8 | H6 | 120.8° | 120.0° |
| C8 | C9 | H7 | 119.5° | 120.0° |
| C3 | C10 | S1 | 111.2° | 108.3° |
| C3 | C10 | H8 | 124.4° | 125.9° |
| C10 | S1 | C2 | 88.4° | 90.1° |
| S1 | C10 | H8 | 124.4° | 125.8° |
| N1 | C11 | C12 | 130.9° | 126.4° |
| N1 | C11 | N8 | 122.0° | 126.4° |
| C11 | C12 | C13 | 131.9° | 125.8° |
| C11 | C12 | N5 | 108.8° | 108.5° |
| C12 | C11 | N8 | 106.9° | 107.2° |
| C12 | C13 | C14 | 113.3° | 109.5° |
| C13 | C12 | N5 | 119.1° | 125.7° |
| C12 | C13 | H9 | 108.5° | 109.5° |
| C12 | C13 | H10 | 108.5° | 109.4° |
| C13 | C14 | C15 | 114.4° | 109.5° |
| C14 | C13 | H9 | 108.5° | 109.4° |
| C14 | C13 | H10 | 108.5° | 109.5° |
| C13 | C14 | H11 | 108.2° | 109.4° |
| C13 | C14 | H12 | 108.2° | 109.5° |
| C14 | C15 | N3 | 112.2° | 109.4° |
| C15 | C14 | H11 | 108.2° | 109.5° |
| C15 | C14 | H12 | 108.2° | 109.5° |
| C14 | C15 | H13 | 108.8° | 109.5° |
| C14 | C15 | H14 | 108.8° | 109.5° |
| C15 | N3 | C16 | 122.5° | 119.9° |
| N3 | C15 | H13 | 108.8° | 109.5° |
| N3 | C15 | H14 | 108.8° | 109.5° |
| C15 | N3 | H15 | 118.7° | 120.1° |
| N3 | C16 | O1 | 121.9° | 120.1° |
| N3 | C16 | C17 | 117.3° | 120.0° |
| C16 | N3 | H15 | 118.8° | 120.0° |
| O1 | C16 | C17 | 120.8° | 120.0° |
| C16 | C17 | C18 | 121.1° | 120.0° |
| C16 | C17 | C23 | 119.9° | 120.0° |
| C17 | C18 | C19 | 121.9° | 120.0° |
| C18 | C17 | C23 | 118.9° | 120.0° |
| C17 | C18 | H16 | 119.1° | 120.0° |
| C18 | C19 | C20 | 117.8° | 120.1° |
| C19 | C18 | H16 | 119.1° | 120.0° |
| C18 | C19 | H17 | 121.1° | 119.9° |
| C19 | C20 | N4 | 133.5° | 133.2° |
| C19 | C20 | C22 | 120.5° | 120.2° |
| C20 | C19 | H17 | 121.1° | 120.0° |
| C20 | N4 | C21 | 109.9° | 107.6° |
| N4 | C20 | C22 | 106.1° | 106.6° |
| C20 | N4 | H18 | 125.0° | 126.1° |
| N4 | C21 | O2 | 129.6° | 125.2° |
| N4 | C21 | O3 | 107.9° | 109.5° |
| C21 | N4 | H18 | 125.1° | 126.3° |
| O2 | C21 | O3 | 122.5° | 125.2° |
| C21 | O3 | C22 | 107.6° | 109.1° |
| O3 | C22 | C23 | 129.4° | 132.9° |
| O3 | C22 | C20 | 108.5° | 107.2° |
| C22 | C23 | C17 | 118.9° | 119.8° |
| C23 | C22 | C20 | 122.1° | 119.9° |
| C22 | C23 | H19 | 120.6° | 120.1° |
| C12 | N5 | C24 | 105.7° | 109.2° |
| N5 | C24 | C25 | 131.6° | 132.8° |
| N5 | C24 | N8 | 111.3° | 108.1° |
| C24 | C25 | C26 | 117.7° | 119.1° |
| C25 | C24 | N8 | 117.1° | 119.1° |
| C24 | C25 | H20 | 121.1° | 120.5° |
| C25 | C26 | C27 | 120.9° | 120.1° |
| C26 | C25 | H20 | 121.1° | 120.4° |
| C25 | C26 | H21 | 119.6° | 119.9° |
| C26 | C27 | C28 | 120.3° | 119.5° |
| C26 | C27 | N7 | 122.7° | 121.0° |
| C27 | C26 | H21 | 119.5° | 119.9° |
| C27 | C28 | C29 | 112.5° | 109.5° |
| C28 | C27 | N7 | 116.9° | 119.5° |
| C27 | C28 | C33 | 112.6° | 109.4° |
| C27 | C28 | H22 | 107.4° | 109.5° |
| C28 | C29 | C30 | 110.5° | 109.4° |
| C29 | C28 | C33 | 109.9° | 109.5° |
| C29 | C28 | H22 | 107.1° | 109.5° |
| C28 | C29 | H24 | 109.2° | 109.5° |
| C28 | C29 | H23 | 109.2° | 109.5° |
| C29 | C30 | N6 | 109.4° | 108.8° |
| C30 | C29 | H24 | 109.2° | 109.5° |
| C30 | C29 | H23 | 109.2° | 109.5° |
| C29 | C30 | H25 | 109.5° | 109.7° |
| C29 | C30 | H26 | 109.5° | 109.5° |
| C30 | N6 | S2 | 115.8° | 120.6° |
| C30 | N6 | C32 | 112.2° | 118.8° |
| N6 | C30 | H25 | 109.5° | 109.6° |
| N6 | C30 | H26 | 109.5° | 109.6° |
| N6 | S2 | C31 | 106.0° | 104.5° |
| N6 | S2 | O4 | 107.2° | 104.2° |
| N6 | S2 | O5 | 107.2° | 104.3° |
| S2 | N6 | C32 | 116.1° | 120.6° |
| C31 | S2 | O4 | 108.3° | 110.5° |
| C31 | S2 | O5 | 108.9° | 110.6° |
| S2 | C31 | H28 | 109.5° | 109.5° |
| S2 | C31 | H29 | 109.4° | 109.5° |
| S2 | C31 | H27 | 109.5° | 109.5° |
| O4 | S2 | O5 | 118.6° | 121.0° |
| N6 | C32 | C33 | 109.7° | 108.8° |
| N6 | C32 | H30 | 109.4° | 109.6° |
| N6 | C32 | H31 | 109.4° | 109.6° |
| C32 | C33 | C28 | 111.0° | 109.3° |
| C33 | C32 | H30 | 109.4° | 109.6° |
| C33 | C32 | H31 | 109.4° | 109.6° |
| C32 | C33 | H33 | 109.1° | 109.5° |
| C32 | C33 | H32 | 109.1° | 109.4° |
| C27 | N7 | N8 | 114.3° | 120.7° |
| N7 | N8 | C11 | 125.6° | 133.1° |
| N7 | N8 | C24 | 127.2° | 119.9° |
| C11 | N8 | C24 | 107.2° | 107.0° |
| C4 | C9 | H7 | 119.5° | 120.1° |
| C17 | C23 | H19 | 120.6° | 120.1° |
| C33 | C28 | H22 | 107.1° | 109.4° |
| C28 | C33 | H33 | 109.1° | 109.5° |
| C28 | C33 | H32 | 109.1° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.4° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H24 | C29 | H23 | 109.5° | 109.5° |
| H25 | C30 | H26 | 109.5° | 109.7° |
| H28 | C31 | H29 | 109.5° | 109.5° |
| H28 | C31 | H27 | 109.5° | 109.4° |
| H29 | C31 | H27 | 109.5° | 109.5° |
| H30 | C32 | H31 | 109.5° | 109.7° |
| H33 | C33 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C11 | 176.2° | 180.0° |
| C1 | N1 | C2 | N2 | 0.8° | 5.1° |
| C1 | N1 | C11 | C12 | 117.4° | 87.1° |
| C1 | N1 | C2 | S1 | 177.4° | 175.2° |
| C1 | N1 | C11 | N8 | 67.5° | 92.6° |
| N1 | C1 | H3 | H1 | 120.0° | 120.0° |
| N1 | C1 | H3 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C2 | N2 | S1 | 178.3° | 179.7° |
| N1 | C2 | N2 | C3 | 179.4° | 180.0° |
| N1 | C2 | S1 | C10 | 179.4° | 179.9° |
| C2 | N1 | C11 | C12 | 66.4° | 92.9° |
| C2 | N1 | C11 | N8 | 108.7° | 87.5° |
| C2 | N1 | C1 | H3 | 180.0° | 84.4° |
| C2 | N1 | C1 | H1 | 60.0° | 155.6° |
| C2 | N1 | C1 | H2 | 60.0° | 35.6° |
| C2 | N2 | C3 | C4 | 179.9° | 180.0° |
| C2 | N2 | C3 | C10 | 1.0° | 0.0° |
| N2 | C2 | S1 | C10 | 2.3° | 0.4° |
| N2 | C2 | N1 | C11 | 177.0° | 174.9° |
| N2 | C3 | C4 | C10 | 178.7° | 180.0° |
| N2 | C3 | C4 | C5 | 4.5° | 0.0° |
| N2 | C3 | C10 | S1 | 0.7° | 0.2° |
| C3 | N2 | C2 | S1 | 2.3° | 0.3° |
| N2 | C3 | C4 | C9 | 173.3° | 179.7° |
| N2 | C3 | C10 | H8 | 179.3° | 180.0° |
| C3 | C4 | C5 | C9 | 177.8° | 179.7° |
| C3 | C4 | C5 | C6 | 178.8° | 180.0° |
| C3 | C4 | C9 | C8 | 178.5° | 179.7° |
| C4 | C3 | C10 | S1 | 178.1° | 179.7° |
| C3 | C4 | C5 | H4 | 1.2° | 0.0° |
| C3 | C4 | C9 | H7 | 1.5° | 0.1° |
| C4 | C3 | C10 | H8 | 1.9° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.7° | 0.0° |
| C5 | C4 | C9 | C8 | 0.6° | 0.5° |
| C5 | C4 | C3 | C10 | 176.8° | 180.0° |
| C4 | C5 | C6 | H5 | 179.3° | 180.0° |
| C5 | C4 | C9 | H7 | 179.4° | 179.6° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | F1 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C6 | C5 | C4 | C9 | 0.9° | 0.3° |
| C6 | C7 | F1 | C8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.2° |
| C7 | C6 | C5 | H4 | 179.3° | 179.9° |
| C6 | C7 | C8 | H6 | 179.9° | 180.0° |
| F1 | C7 | C8 | C9 | 179.8° | 179.7° |
| F1 | C7 | C6 | H5 | 0.1° | 0.1° |
| F1 | C7 | C8 | H6 | 0.1° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 179.8° |
| C7 | C8 | C9 | C4 | 0.1° | 0.5° |
| C8 | C7 | C6 | H5 | 179.9° | 180.0° |
| C7 | C8 | C9 | H7 | 179.9° | 179.7° |
| C8 | C9 | C4 | H7 | 180.0° | 179.8° |
| C3 | C10 | S1 | H8 | 180.0° | 179.7° |
| C3 | C10 | S1 | C2 | 1.6° | 0.3° |
| C10 | C3 | C4 | C9 | 5.4° | 0.3° |
| N1 | C11 | C12 | N8 | 175.7° | 179.7° |
| N1 | C11 | C12 | C13 | 5.2° | 0.0° |
| N1 | C11 | C12 | N5 | 178.7° | 179.9° |
| N1 | C11 | N8 | N7 | 1.9° | 0.6° |
| C11 | N1 | C2 | S1 | 1.2° | 4.8° |
| N1 | C11 | N8 | C24 | 178.7° | 179.9° |
| C11 | N1 | C1 | H3 | 3.7° | 95.6° |
| C11 | N1 | C1 | H1 | 123.8° | 24.3° |
| C11 | N1 | C1 | H2 | 116.2° | 144.4° |
| C11 | C12 | C13 | N5 | 175.7° | 180.0° |
| C11 | C12 | C13 | C14 | 117.4° | 86.8° |
| C11 | C12 | N5 | C24 | 2.3° | 0.0° |
| C12 | C11 | N8 | N7 | 178.0° | 179.6° |
| C12 | C11 | N8 | C24 | 2.6° | 0.3° |
| C11 | C12 | C13 | H9 | 122.0° | 153.2° |
| C11 | C12 | C13 | H10 | 3.1° | 33.2° |
| C12 | C13 | C14 | H9 | 120.5° | 120.0° |
| C12 | C13 | C14 | H10 | 120.6° | 120.0° |
| C12 | C13 | C14 | C15 | 129.6° | 180.0° |
| C13 | C12 | N5 | C24 | 179.0° | 180.0° |
| C13 | C12 | C11 | N8 | 179.1° | 179.8° |
| C12 | C13 | H9 | H10 | 118.3° | 120.0° |
| C12 | C13 | C14 | H11 | 109.6° | 60.0° |
| C12 | C13 | C14 | H12 | 8.9° | 60.0° |
| C13 | C14 | C15 | H11 | 120.8° | 120.0° |
| C13 | C14 | C15 | H12 | 120.7° | 120.0° |
| C13 | C14 | C15 | N3 | 141.5° | 180.0° |
| C14 | C13 | C12 | N5 | 58.3° | 93.2° |
| C14 | C13 | H9 | H10 | 118.3° | 120.0° |
| C13 | C14 | H11 | H12 | 117.7° | 120.0° |
| C13 | C14 | C15 | H13 | 98.1° | 60.0° |
| C13 | C14 | C15 | H14 | 21.1° | 60.0° |
| C14 | C15 | N3 | H13 | 120.4° | 120.0° |
| C14 | C15 | N3 | H14 | 120.4° | 120.0° |
| C14 | C15 | N3 | C16 | 86.5° | 180.0° |
| C15 | C14 | C13 | H9 | 9.1° | 60.0° |
| C15 | C14 | C13 | H10 | 109.8° | 60.0° |
| C15 | C14 | H11 | H12 | 117.8° | 120.0° |
| C14 | C15 | H13 | H14 | 118.8° | 120.0° |
| C14 | C15 | N3 | H15 | 93.5° | 0.0° |
| C15 | N3 | C16 | H15 | 180.0° | 180.0° |
| C15 | N3 | C16 | O1 | 14.9° | 0.0° |
| C15 | N3 | C16 | C17 | 163.1° | 180.0° |
| N3 | C15 | C14 | H11 | 20.8° | 60.0° |
| N3 | C15 | C14 | H12 | 97.8° | 60.0° |
| N3 | C15 | H13 | H14 | 118.8° | 120.1° |
| N3 | C16 | O1 | C17 | 177.9° | 179.9° |
| N3 | C16 | C17 | C18 | 25.7° | 0.0° |
| N3 | C16 | C17 | C23 | 152.3° | 179.7° |
| C16 | N3 | C15 | H13 | 33.9° | 60.0° |
| C16 | N3 | C15 | H14 | 153.1° | 60.0° |
| O1 | C16 | C17 | C18 | 156.3° | 180.0° |
| O1 | C16 | C17 | C23 | 25.7° | 0.4° |
| O1 | C16 | N3 | H15 | 165.1° | 180.0° |
| C16 | C17 | C18 | C23 | 178.0° | 179.7° |
| C16 | C17 | C18 | C19 | 178.9° | 180.0° |
| C16 | C17 | C23 | C22 | 178.7° | 179.7° |
| C17 | C16 | N3 | H15 | 16.9° | 0.1° |
| C16 | C17 | C18 | H16 | 1.2° | 0.0° |
| C16 | C17 | C23 | H19 | 1.3° | 0.0° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.6° | 0.0° |
| C18 | C17 | C23 | C22 | 0.7° | 0.6° |
| C17 | C18 | C19 | H17 | 179.4° | 180.0° |
| C18 | C17 | C23 | H19 | 179.3° | 179.7° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C18 | C19 | C20 | N4 | 179.7° | 179.9° |
| C19 | C18 | C17 | C23 | 0.9° | 0.3° |
| C18 | C19 | C20 | C22 | 0.1° | 0.0° |
| C19 | C20 | N4 | C22 | 179.8° | 179.9° |
| C19 | C20 | N4 | C21 | 179.4° | 180.0° |
| C19 | C20 | C22 | O3 | 179.9° | 180.0° |
| C19 | C20 | C22 | C23 | 0.1° | 0.4° |
| C20 | C19 | C18 | H16 | 179.4° | 180.0° |
| C19 | C20 | N4 | H18 | 0.5° | 0.0° |
| C20 | N4 | C21 | H18 | 180.0° | 180.0° |
| C20 | N4 | C21 | O2 | 179.7° | 180.0° |
| C20 | N4 | C21 | O3 | 1.0° | 0.0° |
| N4 | C20 | C22 | O3 | 0.2° | 0.0° |
| N4 | C20 | C22 | C23 | 179.9° | 179.7° |
| N4 | C20 | C19 | H17 | 0.3° | 0.1° |
| N4 | C21 | O2 | O3 | 178.6° | 180.0° |
| N4 | C21 | O3 | C22 | 0.8° | 0.0° |
| C21 | N4 | C20 | C22 | 0.7° | 0.0° |
| O2 | C21 | O3 | C22 | 179.6° | 180.0° |
| O2 | C21 | N4 | H18 | 0.3° | 0.1° |
| C21 | O3 | C22 | C23 | 179.5° | 179.6° |
| C21 | O3 | C22 | C20 | 0.3° | 0.0° |
| O3 | C21 | N4 | H18 | 179.1° | 179.9° |
| O3 | C22 | C23 | C20 | 179.8° | 179.6° |
| O3 | C22 | C23 | C17 | 179.6° | 179.8° |
| O3 | C22 | C23 | H19 | 0.4° | 0.1° |
| C22 | C23 | C17 | H19 | 180.0° | 179.7° |
| C12 | N5 | C24 | C25 | 178.7° | 180.0° |
| N5 | C12 | C11 | N8 | 3.1° | 0.2° |
| C12 | N5 | C24 | N8 | 0.7° | 0.2° |
| N5 | C12 | C13 | H9 | 62.2° | 26.8° |
| N5 | C12 | C13 | H10 | 178.9° | 146.8° |
| N5 | C24 | C25 | N8 | 179.4° | 179.8° |
| N5 | C24 | C25 | C26 | 179.9° | 180.0° |
| N5 | C24 | N8 | N7 | 179.4° | 179.7° |
| N5 | C24 | N8 | C11 | 1.2° | 0.3° |
| N5 | C24 | C25 | H20 | 0.1° | 0.0° |
| C24 | C25 | C26 | H20 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.9° | 0.1° |
| C25 | C24 | N8 | N7 | 0.1° | 0.4° |
| C25 | C24 | N8 | C11 | 179.3° | 179.8° |
| C24 | C25 | C26 | H21 | 179.2° | 180.0° |
| C25 | C26 | C27 | H21 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 179.3° | 180.0° |
| C25 | C26 | C27 | N7 | 0.2° | 0.1° |
| C26 | C25 | C24 | N8 | 0.7° | 0.2° |
| C26 | C27 | C28 | N7 | 179.1° | 180.0° |
| C26 | C27 | C28 | C29 | 54.6° | 174.7° |
| C26 | C27 | N7 | N8 | 0.5° | 0.2° |
| C26 | C27 | C28 | C33 | 179.4° | 65.3° |
| C27 | C26 | C25 | H20 | 179.2° | 179.9° |
| C26 | C27 | C28 | H22 | 63.0° | 54.7° |
| C27 | C28 | C29 | C33 | 126.3° | 120.0° |
| C27 | C28 | C29 | H22 | 117.8° | 120.0° |
| C27 | C28 | C29 | C30 | 179.0° | 178.7° |
| C27 | C28 | C33 | C32 | 179.9° | 178.7° |
| C28 | C27 | N7 | N8 | 178.6° | 179.8° |
| C27 | C28 | C33 | H22 | 117.8° | 120.0° |
| C28 | C27 | C26 | H21 | 0.7° | 0.0° |
| C27 | C28 | C29 | H24 | 60.8° | 61.4° |
| C27 | C28 | C29 | H23 | 58.9° | 58.7° |
| C27 | C28 | C33 | H33 | 59.9° | 58.7° |
| C27 | C28 | C33 | H32 | 59.7° | 61.4° |
| C28 | C29 | C30 | H24 | 120.2° | 120.0° |
| C28 | C29 | C30 | H23 | 120.2° | 120.0° |
| C28 | C29 | C30 | N6 | 58.0° | 54.6° |
| C29 | C28 | C33 | C32 | 53.9° | 61.3° |
| C29 | C28 | C27 | N7 | 126.3° | 5.3° |
| C29 | C28 | C33 | H22 | 115.9° | 120.0° |
| C28 | C29 | H24 | H23 | 119.5° | 120.0° |
| C28 | C29 | C30 | H25 | 177.9° | 174.4° |
| C28 | C29 | C30 | H26 | 62.0° | 65.1° |
| C29 | C28 | C33 | H33 | 66.4° | 178.7° |
| C29 | C28 | C33 | H32 | 174.1° | 58.6° |
| C29 | C30 | N6 | H25 | 120.0° | 119.9° |
| C29 | C30 | N6 | H26 | 120.0° | 119.7° |
| C29 | C30 | N6 | S2 | 162.0° | 126.5° |
| C29 | C30 | N6 | C32 | 61.6° | 53.6° |
| C30 | C29 | C28 | C33 | 54.7° | 61.3° |
| C30 | C29 | C28 | H22 | 61.2° | 58.6° |
| C30 | C29 | H24 | H23 | 119.5° | 120.1° |
| C29 | C30 | H25 | H26 | 120.0° | 120.4° |
| C30 | N6 | S2 | C32 | 134.8° | 179.9° |
| C30 | N6 | S2 | C31 | 67.6° | 90.0° |
| C30 | N6 | S2 | O4 | 47.9° | 153.9° |
| C30 | N6 | S2 | O5 | 176.3° | 26.1° |
| C30 | N6 | C32 | C33 | 60.6° | 53.6° |
| N6 | C30 | C29 | H24 | 62.2° | 65.4° |
| N6 | C30 | C29 | H23 | 178.1° | 174.6° |
| N6 | C30 | H25 | H26 | 120.0° | 120.3° |
| C30 | N6 | C32 | H30 | 179.4° | 173.4° |
| C30 | N6 | C32 | H31 | 59.4° | 66.2° |
| N6 | S2 | C31 | O4 | 114.7° | 111.6° |
| N6 | S2 | C31 | O5 | 115.0° | 111.6° |
| N6 | S2 | O4 | O5 | 121.4° | 116.7° |
| S2 | N6 | C32 | C33 | 163.1° | 126.5° |
| S2 | N6 | C30 | H25 | 42.0° | 6.6° |
| S2 | N6 | C30 | H26 | 78.0° | 113.8° |
| N6 | S2 | C31 | H28 | 180.0° | 60.0° |
| N6 | S2 | C31 | H29 | 60.0° | 180.0° |
| N6 | S2 | C31 | H27 | 60.0° | 60.0° |
| S2 | N6 | C32 | H30 | 43.1° | 6.6° |
| S2 | N6 | C32 | H31 | 76.9° | 113.8° |
| C31 | S2 | O4 | O5 | 124.7° | 131.5° |
| C31 | S2 | N6 | C32 | 67.2° | 89.9° |
| S2 | C31 | H28 | H29 | 120.0° | 120.0° |
| S2 | C31 | H28 | H27 | 120.0° | 120.0° |
| S2 | C31 | H29 | H27 | 120.0° | 120.0° |
| O4 | S2 | N6 | C32 | 177.3° | 26.1° |
| O4 | S2 | C31 | H28 | 65.3° | 51.6° |
| O4 | S2 | C31 | H29 | 54.7° | 68.4° |
| O4 | S2 | C31 | H27 | 174.7° | 171.6° |
| O5 | S2 | N6 | C32 | 48.9° | 154.0° |
| O5 | S2 | C31 | H28 | 65.0° | 171.6° |
| O5 | S2 | C31 | H29 | 175.0° | 68.4° |
| O5 | S2 | C31 | H27 | 55.0° | 51.6° |
| N6 | C32 | C33 | H30 | 120.0° | 119.8° |
| N6 | C32 | C33 | H31 | 120.0° | 119.8° |
| N6 | C32 | C33 | C28 | 56.1° | 54.6° |
| C32 | N6 | C30 | H25 | 178.5° | 173.4° |
| C32 | N6 | C30 | H26 | 58.5° | 66.2° |
| N6 | C32 | H30 | H31 | 119.9° | 120.4° |
| N6 | C32 | C33 | H33 | 64.1° | 174.6° |
| N6 | C32 | C33 | H32 | 176.3° | 65.3° |
| C32 | C33 | C28 | H33 | 120.2° | 120.0° |
| C32 | C33 | C28 | H32 | 120.2° | 119.9° |
| C32 | C33 | C28 | H22 | 62.1° | 58.7° |
| C33 | C32 | H30 | H31 | 119.9° | 120.4° |
| C32 | C33 | H33 | H32 | 119.3° | 120.0° |
| C27 | N7 | N8 | C11 | 178.6° | 179.7° |
| C27 | N7 | N8 | C24 | 0.7° | 0.4° |
| N7 | C27 | C28 | C33 | 1.5° | 114.7° |
| N7 | C27 | C26 | H21 | 179.8° | 180.0° |
| N7 | C27 | C28 | H22 | 116.1° | 125.3° |
| N7 | N8 | C11 | C24 | 179.4° | 179.3° |
| C2 | S1 | C10 | H8 | 178.4° | 180.0° |
| C9 | C4 | C5 | H4 | 179.1° | 179.8° |
| C4 | C9 | C8 | H6 | 179.9° | 179.7° |
| C17 | C23 | C22 | C20 | 0.2° | 0.7° |
| C23 | C17 | C18 | H16 | 179.1° | 179.7° |
| N8 | C24 | C25 | H20 | 179.3° | 179.8° |
| C22 | C20 | C19 | H17 | 179.9° | 180.0° |
| C22 | C20 | N4 | H18 | 179.3° | 179.9° |
| C20 | C22 | C23 | H19 | 179.8° | 179.7° |
| C33 | C28 | C29 | H24 | 65.5° | 58.6° |
| C33 | C28 | C29 | H23 | 174.9° | 178.6° |
| C28 | C33 | C32 | H30 | 176.1° | 174.4° |
| C28 | C33 | C32 | H31 | 63.9° | 65.1° |
| C28 | C33 | H33 | H32 | 119.3° | 120.1° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H4 | C5 | C6 | H5 | 0.7° | 0.0° |
| H6 | C8 | C9 | H7 | 0.1° | 0.1° |
| H9 | C13 | C14 | H11 | 129.9° | 180.0° |
| H9 | C13 | C14 | H12 | 111.6° | 60.0° |
| H10 | C13 | C14 | H11 | 10.9° | 60.0° |
| H10 | C13 | C14 | H12 | 129.5° | 180.0° |
| H11 | C14 | C15 | H13 | 141.2° | 180.0° |
| H11 | C14 | C15 | H14 | 99.6° | 60.0° |
| H12 | C14 | C15 | H13 | 22.6° | 60.0° |
| H12 | C14 | C15 | H14 | 141.8° | 180.0° |
| H13 | C15 | N3 | H15 | 146.1° | 119.9° |
| H14 | C15 | N3 | H15 | 26.9° | 120.0° |
| H16 | C18 | C19 | H17 | 0.6° | 0.0° |
| H20 | C25 | C26 | H21 | 0.8° | 0.0° |
| H22 | C28 | C29 | H24 | 178.6° | 178.6° |
| H22 | C28 | C29 | H23 | 58.9° | 61.4° |
| H22 | C28 | C33 | H33 | 177.7° | 61.3° |
| H22 | C28 | C33 | H32 | 58.1° | 178.6° |
| H24 | C29 | C30 | H25 | 57.8° | 54.4° |
| H24 | C29 | C30 | H26 | 177.8° | 174.9° |
| H23 | C29 | C30 | H25 | 61.9° | 65.6° |
| H23 | C29 | C30 | H26 | 58.1° | 54.9° |
| H28 | C31 | H29 | H27 | 120.0° | 119.9° |
| H30 | C32 | C33 | H33 | 55.9° | 65.6° |
| H30 | C32 | C33 | H32 | 63.6° | 54.5° |
| H31 | C32 | C33 | H33 | 175.8° | 54.9° |
| H31 | C32 | C33 | H32 | 56.3° | 174.9° |
