IL1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C7 | sing | 1.35Å | 1.31Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C7 | O2 | doub | 1.22Å | 1.22Å | |
| C7 | C6 | sing | 1.47Å | 1.49Å | |
| C9 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.35Å | 1.36Å | |
| C2 | C1 | sing | 1.47Å | 1.50Å | |
| C3 | N | sing | 1.39Å | 1.42Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C | sing | 1.36Å | 1.36Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C | C38 | sing | 1.39Å | 1.39Å | Aromatic |
| O4 | C13 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | doub | 1.37Å | 1.38Å | Aromatic |
| C38 | O8 | sing | 1.36Å | 1.38Å | |
| C38 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| O8 | C39 | sing | 1.43Å | 1.46Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N1 | sing | 1.39Å | 1.41Å | |
| C13 | N1 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | sing | 1.48Å | 1.50Å | |
| O6 | C23 | doub | 1.22Å | 1.23Å | |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | N10 | sing | 1.33Å | 1.34Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C39 | C40 | sing | 1.53Å | 1.50Å | |
| C39 | C41 | sing | 1.53Å | 1.50Å | |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| N10 | C37 | doub | 1.31Å | 1.34Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| O7 | C28 | doub | 1.22Å | 1.23Å | |
| C17 | C37 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N2 | sing | 1.39Å | 1.42Å | |
| C23 | C24 | sing | 1.48Å | 1.50Å | |
| C23 | N6 | sing | 1.35Å | 1.34Å | |
| N2 | C18 | sing | 1.35Å | 1.36Å | |
| C24 | N9 | doub | 1.33Å | 1.34Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | O5 | doub | 1.21Å | 1.23Å | |
| C19 | N6 | sing | 1.47Å | 1.45Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| N3 | N4 | doub | 1.29Å | 1.32Å | Aromatic |
| N3 | C21 | sing | 1.34Å | 1.36Å | Aromatic |
| C28 | N7 | sing | 1.35Å | 1.36Å | |
| C28 | C29 | sing | 1.48Å | 1.50Å | |
| C27 | N7 | sing | 1.39Å | 1.42Å | |
| C27 | C36 | doub | 1.39Å | 1.39Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 1.34Å | Aromatic |
| C30 | C29 | doub | 1.40Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| N9 | C36 | sing | 1.31Å | 1.34Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.49Å | |
| C29 | C35 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.35Å | 1.36Å | Aromatic |
| C31 | C32 | doub | 1.40Å | 1.39Å | Aromatic |
| N5 | C22 | sing | 1.35Å | 1.34Å | Aromatic |
| C35 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| C32 | C34 | sing | 1.40Å | 1.39Å | Aromatic |
| C32 | C33 | sing | 1.43Å | 1.44Å | |
| C33 | N8 | trip | 1.14Å | 1.14Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C30 | H14 | sing | 1.08Å | 1.08Å | |
| C31 | H15 | sing | 1.08Å | 1.08Å | |
| C34 | H16 | sing | 1.08Å | 1.08Å | |
| C35 | H17 | sing | 1.08Å | 1.08Å | |
| C36 | H18 | sing | 1.08Å | 1.08Å | |
| C37 | H19 | sing | 1.08Å | 1.08Å | |
| C39 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H21 | sing | 1.08Å | 1.08Å | |
| C40 | H23 | sing | 1.09Å | 1.10Å | |
| C40 | H24 | sing | 1.09Å | 1.10Å | |
| C40 | H22 | sing | 1.09Å | 1.10Å | |
| C41 | H25 | sing | 1.09Å | 1.10Å | |
| C41 | H26 | sing | 1.09Å | 1.10Å | |
| C41 | H27 | sing | 1.09Å | 1.10Å | |
| C5 | H28 | sing | 1.08Å | 1.08Å | |
| C8 | H29 | sing | 1.08Å | 1.08Å | |
| C9 | H30 | sing | 1.08Å | 1.08Å | |
| N1 | H31 | sing | 0.97Å | 1.00Å | |
| N2 | H32 | sing | 0.97Å | 1.00Å | |
| N5 | H33 | sing | 0.97Å | 1.00Å | |
| N6 | H34 | sing | 0.97Å | 1.00Å | |
| N7 | H35 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C7 | O2 | 123.1° | 120.0° |
| O3 | C7 | C6 | 115.3° | 120.0° |
| C7 | O3 | H1 | 109.5° | 117.0° |
| C9 | C8 | C6 | 120.7° | 119.9° |
| C8 | C9 | C3 | 120.4° | 120.1° |
| C9 | C8 | H29 | 119.6° | 120.0° |
| C8 | C9 | H30 | 119.8° | 119.9° |
| C8 | C6 | C7 | 120.4° | 120.1° |
| C8 | C6 | C5 | 118.7° | 119.9° |
| C6 | C8 | H29 | 119.7° | 120.1° |
| O1 | C2 | N | 124.1° | 120.0° |
| O1 | C2 | C1 | 120.7° | 120.0° |
| O2 | C7 | C6 | 121.5° | 120.0° |
| C7 | C6 | C5 | 120.9° | 120.1° |
| C9 | C3 | N | 123.8° | 119.9° |
| C9 | C3 | C4 | 119.1° | 120.2° |
| C3 | C9 | H30 | 119.8° | 120.0° |
| C6 | C5 | C4 | 120.8° | 119.9° |
| C6 | C5 | H28 | 119.6° | 120.0° |
| N | C2 | C1 | 115.2° | 120.0° |
| C2 | N | C3 | 128.8° | 120.0° |
| C2 | N | H2 | 115.6° | 120.0° |
| C2 | C1 | C | 120.9° | 120.1° |
| C2 | C1 | C10 | 120.0° | 120.1° |
| N | C3 | C4 | 117.1° | 119.9° |
| C3 | N | H2 | 115.6° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.1° |
| C3 | C4 | H21 | 119.8° | 120.0° |
| O | C | C1 | 120.4° | 120.2° |
| O | C | C38 | 119.7° | 120.1° |
| C | O | H3 | 109.5° | 114.0° |
| C5 | C4 | H21 | 119.9° | 119.9° |
| C4 | C5 | H28 | 119.6° | 120.1° |
| C | C1 | C10 | 119.1° | 119.8° |
| C1 | C | C38 | 119.9° | 119.7° |
| C1 | C10 | C11 | 121.0° | 120.1° |
| C1 | C10 | H4 | 119.5° | 119.9° |
| C | C38 | O8 | 122.0° | 120.1° |
| C | C38 | C12 | 120.2° | 119.9° |
| O4 | C13 | N1 | 124.3° | 120.0° |
| O4 | C13 | C14 | 121.1° | 120.1° |
| C10 | C11 | C12 | 120.0° | 120.3° |
| C11 | C10 | H4 | 119.5° | 120.0° |
| C10 | C11 | H5 | 120.0° | 119.9° |
| O8 | C38 | C12 | 117.8° | 120.0° |
| C38 | O8 | C39 | 119.7° | 116.9° |
| C38 | C12 | C11 | 119.8° | 120.2° |
| C38 | C12 | N1 | 117.2° | 119.9° |
| O8 | C39 | C40 | 105.1° | 109.5° |
| O8 | C39 | C41 | 111.0° | 109.5° |
| O8 | C39 | H20 | 109.6° | 109.5° |
| C11 | C12 | N1 | 122.9° | 119.9° |
| C12 | C11 | H5 | 120.0° | 119.8° |
| C12 | N1 | C13 | 126.5° | 120.0° |
| C12 | N1 | H31 | 116.7° | 120.1° |
| N1 | C13 | C14 | 114.4° | 120.0° |
| C13 | N1 | H31 | 116.8° | 119.9° |
| C13 | C14 | C15 | 119.5° | 119.6° |
| C13 | C14 | N10 | 117.5° | 119.7° |
| O6 | C23 | C24 | 121.1° | 120.0° |
| O6 | C23 | N6 | 123.3° | 120.0° |
| C14 | C15 | C16 | 118.4° | 119.1° |
| C15 | C14 | N10 | 122.9° | 120.7° |
| C14 | C15 | H6 | 120.8° | 120.4° |
| C15 | C16 | C17 | 119.9° | 118.5° |
| C16 | C15 | H6 | 120.8° | 120.5° |
| C15 | C16 | H7 | 120.1° | 120.8° |
| C14 | N10 | C37 | 117.4° | 121.7° |
| C16 | C17 | C37 | 117.2° | 119.2° |
| C16 | C17 | N2 | 118.1° | 120.4° |
| C17 | C16 | H7 | 120.0° | 120.8° |
| C40 | C39 | C41 | 112.9° | 109.5° |
| C40 | C39 | H20 | 109.1° | 109.4° |
| C39 | C40 | H23 | 109.5° | 109.5° |
| C39 | C40 | H24 | 109.5° | 109.5° |
| C39 | C40 | H22 | 109.4° | 109.5° |
| C41 | C39 | H20 | 109.1° | 109.5° |
| C39 | C41 | H25 | 109.5° | 109.5° |
| C39 | C41 | H26 | 109.4° | 109.5° |
| C39 | C41 | H27 | 109.4° | 109.5° |
| C26 | C25 | C24 | 118.4° | 119.1° |
| C25 | C26 | C27 | 119.9° | 118.4° |
| C26 | C25 | H12 | 120.7° | 120.4° |
| C25 | C26 | H13 | 120.0° | 120.8° |
| C25 | C24 | C23 | 119.5° | 119.6° |
| C25 | C24 | N9 | 122.9° | 120.7° |
| C24 | C25 | H12 | 120.8° | 120.4° |
| N10 | C37 | C17 | 124.1° | 120.8° |
| N10 | C37 | H19 | 118.0° | 119.6° |
| C26 | C27 | N7 | 124.0° | 120.4° |
| C26 | C27 | C36 | 117.2° | 119.2° |
| C27 | C26 | H13 | 120.1° | 120.8° |
| O7 | C28 | N7 | 123.8° | 120.0° |
| O7 | C28 | C29 | 120.6° | 120.0° |
| C37 | C17 | N2 | 124.6° | 120.4° |
| C17 | C37 | H19 | 118.0° | 119.6° |
| C17 | N2 | C18 | 128.8° | 120.0° |
| C17 | N2 | H32 | 115.6° | 120.0° |
| C24 | C23 | N6 | 115.6° | 120.0° |
| C23 | C24 | N9 | 117.6° | 119.6° |
| C23 | N6 | C19 | 122.3° | 120.0° |
| C23 | N6 | H34 | 118.9° | 120.0° |
| N2 | C18 | C19 | 115.1° | 120.0° |
| N2 | C18 | O5 | 124.6° | 120.1° |
| C18 | N2 | H32 | 115.6° | 120.0° |
| C24 | N9 | C36 | 117.4° | 121.7° |
| C19 | C18 | O5 | 120.2° | 120.0° |
| C18 | C19 | N6 | 113.0° | 109.4° |
| C18 | C19 | C20 | 110.7° | 109.5° |
| C18 | C19 | H8 | 107.3° | 109.5° |
| N6 | C19 | C20 | 110.1° | 109.5° |
| N6 | C19 | H8 | 108.2° | 109.5° |
| C19 | N6 | H34 | 118.9° | 120.0° |
| C19 | C20 | C21 | 113.1° | 109.5° |
| C20 | C19 | H8 | 107.3° | 109.4° |
| C19 | C20 | H9 | 108.6° | 109.4° |
| C19 | C20 | H10 | 108.6° | 109.5° |
| N4 | N3 | C21 | 109.2° | 108.9° |
| N3 | N4 | N5 | 106.4° | 110.1° |
| N3 | C21 | C20 | 122.3° | 126.7° |
| N3 | C21 | C22 | 107.8° | 106.5° |
| N7 | C28 | C29 | 115.6° | 120.0° |
| C28 | N7 | C27 | 128.6° | 120.0° |
| C28 | N7 | H35 | 115.7° | 120.0° |
| C28 | C29 | C30 | 120.1° | 120.0° |
| C28 | C29 | C35 | 121.1° | 120.0° |
| N7 | C27 | C36 | 118.8° | 120.4° |
| C27 | N7 | H35 | 115.7° | 120.0° |
| C27 | C36 | N9 | 124.1° | 120.8° |
| C27 | C36 | H18 | 117.9° | 119.6° |
| N4 | N5 | C22 | 111.2° | 108.3° |
| N4 | N5 | H33 | 124.4° | 125.9° |
| C29 | C30 | C31 | 120.8° | 120.0° |
| C30 | C29 | C35 | 118.7° | 120.0° |
| C29 | C30 | H14 | 119.6° | 120.0° |
| C30 | C31 | C32 | 120.1° | 120.0° |
| C31 | C30 | H14 | 119.6° | 120.0° |
| C30 | C31 | H15 | 119.9° | 120.0° |
| N9 | C36 | H18 | 117.9° | 119.6° |
| C20 | C21 | C22 | 129.8° | 126.8° |
| C21 | C20 | H9 | 108.6° | 109.5° |
| C21 | C20 | H10 | 108.6° | 109.5° |
| C29 | C35 | C34 | 120.8° | 120.0° |
| C29 | C35 | H17 | 119.6° | 120.0° |
| C21 | C22 | N5 | 105.3° | 106.2° |
| C21 | C22 | H11 | 127.4° | 126.9° |
| C31 | C32 | C34 | 119.5° | 120.1° |
| C31 | C32 | C33 | 120.3° | 120.0° |
| C32 | C31 | H15 | 119.9° | 120.1° |
| N5 | C22 | H11 | 127.3° | 127.0° |
| C22 | N5 | H33 | 124.4° | 125.8° |
| C35 | C34 | C32 | 120.1° | 119.9° |
| C35 | C34 | H16 | 120.0° | 120.0° |
| C34 | C35 | H17 | 119.6° | 120.0° |
| C34 | C32 | C33 | 120.2° | 119.9° |
| C32 | C34 | H16 | 120.0° | 120.1° |
| C32 | C33 | N8 | 178.4° | 180.0° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H23 | C40 | H24 | 109.5° | 109.5° |
| H23 | C40 | H22 | 109.5° | 109.4° |
| H24 | C40 | H22 | 109.5° | 109.5° |
| H25 | C41 | H26 | 109.5° | 109.5° |
| H25 | C41 | H27 | 109.5° | 109.4° |
| H26 | C41 | H27 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C7 | C6 | C8 | 125.4° | 0.0° |
| O3 | C7 | O2 | C6 | 179.1° | 180.0° |
| O3 | C7 | C6 | C5 | 54.8° | 180.0° |
| C9 | C8 | C6 | H29 | 180.0° | 179.6° |
| C9 | C8 | C6 | C7 | 179.9° | 179.7° |
| C8 | C9 | C3 | H30 | 180.0° | 179.5° |
| C9 | C8 | C6 | C5 | 0.3° | 0.2° |
| C8 | C9 | C3 | N | 178.8° | 179.8° |
| C8 | C9 | C3 | C4 | 0.5° | 0.5° |
| C8 | C6 | C7 | O2 | 53.8° | 179.9° |
| C8 | C6 | C7 | C5 | 179.8° | 179.9° |
| C6 | C8 | C9 | C3 | 0.1° | 0.5° |
| C8 | C6 | C5 | C4 | 0.4° | 0.0° |
| C8 | C6 | C5 | H28 | 179.6° | 180.0° |
| C6 | C8 | C9 | H30 | 179.8° | 180.0° |
| O1 | C2 | N | C1 | 178.1° | 179.9° |
| O1 | C2 | N | C3 | 2.2° | 5.7° |
| O1 | C2 | C1 | C | 128.3° | 0.0° |
| O1 | C2 | C1 | C10 | 49.3° | 179.8° |
| O1 | C2 | N | H2 | 177.8° | 174.3° |
| O2 | C7 | C6 | C5 | 126.0° | 0.0° |
| O2 | C7 | O3 | H1 | 0.0° | 0.0° |
| C7 | C6 | C5 | C4 | 179.8° | 180.0° |
| C6 | C7 | O3 | H1 | 179.1° | 180.0° |
| C7 | C6 | C5 | H28 | 0.2° | 0.1° |
| C7 | C6 | C8 | H29 | 0.1° | 0.2° |
| C9 | C3 | N | C2 | 9.1° | 153.8° |
| C9 | C3 | N | C4 | 179.3° | 179.7° |
| C9 | C3 | C4 | C5 | 0.4° | 0.3° |
| C9 | C3 | N | H2 | 170.9° | 26.2° |
| C9 | C3 | C4 | H21 | 179.6° | 179.8° |
| C3 | C9 | C8 | H29 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H28 | 180.0° | 180.0° |
| C6 | C5 | C4 | H21 | 179.9° | 180.0° |
| C5 | C6 | C8 | H29 | 179.7° | 179.8° |
| C2 | N | C3 | H2 | 180.0° | 180.0° |
| C2 | N | C3 | C4 | 170.2° | 25.9° |
| N | C2 | C1 | C | 49.9° | 180.0° |
| N | C2 | C1 | C10 | 132.5° | 0.2° |
| C1 | C2 | N | C3 | 175.9° | 174.2° |
| C2 | C1 | C | O | 3.4° | 0.2° |
| C2 | C1 | C | C10 | 177.7° | 179.8° |
| C2 | C1 | C | C38 | 176.4° | 179.7° |
| C2 | C1 | C10 | C11 | 176.9° | 179.8° |
| C1 | C2 | N | H2 | 4.1° | 5.8° |
| C2 | C1 | C10 | H4 | 3.1° | 0.1° |
| N | C3 | C4 | C5 | 179.0° | 180.0° |
| N | C3 | C4 | H21 | 1.0° | 0.1° |
| N | C3 | C9 | H30 | 1.2° | 0.2° |
| C3 | C4 | C5 | H21 | 180.0° | 179.9° |
| C4 | C3 | N | H2 | 9.8° | 154.1° |
| C3 | C4 | C5 | H28 | 179.9° | 179.9° |
| C4 | C3 | C9 | H30 | 179.5° | 180.0° |
| O | C | C1 | C38 | 179.8° | 180.0° |
| O | C | C1 | C10 | 178.9° | 180.0° |
| O | C | C38 | O8 | 3.0° | 0.0° |
| O | C | C38 | C12 | 179.7° | 180.0° |
| C | C1 | C10 | C11 | 0.8° | 0.0° |
| C1 | C | C38 | O8 | 176.8° | 180.0° |
| C1 | C | C38 | C12 | 0.6° | 0.0° |
| C1 | C | O | H3 | 180.0° | 90.0° |
| C | C1 | C10 | H4 | 179.2° | 179.9° |
| C10 | C1 | C | C38 | 1.3° | 0.1° |
| C1 | C10 | C11 | H4 | 180.0° | 179.9° |
| C1 | C10 | C11 | C12 | 0.5° | 0.0° |
| C1 | C10 | C11 | H5 | 179.6° | 179.9° |
| C | C38 | O8 | C12 | 177.4° | 180.0° |
| C | C38 | O8 | C39 | 57.9° | 90.0° |
| C | C38 | C12 | C11 | 0.7° | 0.0° |
| C | C38 | C12 | N1 | 176.3° | 180.0° |
| C38 | C | O | H3 | 0.2° | 90.0° |
| O4 | C13 | N1 | C12 | 3.6° | 5.7° |
| O4 | C13 | N1 | C14 | 176.5° | 180.0° |
| O4 | C13 | C14 | C15 | 125.6° | 0.3° |
| O4 | C13 | C14 | N10 | 51.7° | 180.0° |
| O4 | C13 | N1 | H31 | 176.4° | 174.3° |
| C10 | C11 | C12 | C38 | 1.2° | 0.0° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C10 | C11 | C12 | N1 | 175.6° | 180.0° |
| O8 | C38 | C12 | C11 | 178.2° | 180.0° |
| O8 | C38 | C12 | N1 | 1.2° | 0.0° |
| C38 | O8 | C39 | C40 | 161.9° | 90.0° |
| C38 | O8 | C39 | C41 | 39.6° | 150.0° |
| C38 | O8 | C39 | H20 | 81.0° | 29.9° |
| C12 | C38 | O8 | C39 | 124.7° | 90.1° |
| C38 | C12 | C11 | N1 | 176.8° | 180.0° |
| C38 | C12 | N1 | C13 | 136.3° | 155.1° |
| C38 | C12 | C11 | H5 | 178.8° | 179.9° |
| C38 | C12 | N1 | H31 | 43.7° | 24.9° |
| O8 | C39 | C40 | C41 | 121.1° | 120.0° |
| O8 | C39 | C40 | H20 | 117.5° | 120.0° |
| O8 | C39 | C41 | H20 | 120.9° | 120.0° |
| O8 | C39 | C40 | H23 | 180.0° | 60.0° |
| O8 | C39 | C40 | H24 | 60.0° | 180.0° |
| O8 | C39 | C40 | H22 | 60.0° | 60.0° |
| O8 | C39 | C41 | H25 | 180.0° | 60.0° |
| O8 | C39 | C41 | H26 | 60.0° | 60.1° |
| O8 | C39 | C41 | H27 | 60.0° | 180.0° |
| C11 | C12 | N1 | C13 | 40.6° | 24.9° |
| C12 | C11 | C10 | H4 | 179.5° | 179.9° |
| C11 | C12 | N1 | H31 | 139.4° | 155.1° |
| C12 | N1 | C13 | H31 | 180.0° | 180.0° |
| C12 | N1 | C13 | C14 | 172.8° | 174.3° |
| N1 | C12 | C11 | H5 | 4.4° | 0.1° |
| N1 | C13 | C14 | C15 | 51.0° | 179.7° |
| N1 | C13 | C14 | N10 | 131.7° | 0.0° |
| C13 | C14 | C15 | N10 | 177.1° | 179.7° |
| C13 | C14 | C15 | C16 | 175.9° | 179.9° |
| C13 | C14 | N10 | C37 | 176.0° | 179.8° |
| C13 | C14 | C15 | H6 | 4.1° | 0.0° |
| C14 | C13 | N1 | H31 | 7.2° | 5.7° |
| O6 | C23 | C24 | C25 | 21.1° | 0.2° |
| O6 | C23 | C24 | N6 | 179.5° | 180.0° |
| O6 | C23 | C24 | N9 | 158.9° | 180.0° |
| O6 | C23 | N6 | C19 | 8.2° | 0.0° |
| O6 | C23 | N6 | H34 | 171.8° | 179.9° |
| C14 | C15 | C16 | H6 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | N10 | C37 | 1.1° | 0.5° |
| C14 | C15 | C16 | H7 | 179.9° | 180.0° |
| C16 | C15 | C14 | N10 | 1.3° | 0.2° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C15 | C16 | C17 | C37 | 1.0° | 0.0° |
| C15 | C16 | C17 | N2 | 175.7° | 179.9° |
| C14 | N10 | C37 | C17 | 0.1° | 0.5° |
| N10 | C14 | C15 | H6 | 178.7° | 179.8° |
| C14 | N10 | C37 | H19 | 179.9° | 179.8° |
| C16 | C17 | C37 | N10 | 1.2° | 0.3° |
| C16 | C17 | C37 | N2 | 176.5° | 179.9° |
| C16 | C17 | N2 | C18 | 179.2° | 34.8° |
| C17 | C16 | C15 | H6 | 179.9° | 180.0° |
| C16 | C17 | C37 | H19 | 178.8° | 180.0° |
| C16 | C17 | N2 | H32 | 0.8° | 145.2° |
| C40 | C39 | C41 | H20 | 121.4° | 120.0° |
| C39 | C40 | H23 | H24 | 120.0° | 120.0° |
| C39 | C40 | H23 | H22 | 120.0° | 120.0° |
| C39 | C40 | H24 | H22 | 120.0° | 120.0° |
| C40 | C39 | C41 | H25 | 62.3° | 60.0° |
| C40 | C39 | C41 | H26 | 177.7° | 180.0° |
| C40 | C39 | C41 | H27 | 57.7° | 60.0° |
| C41 | C39 | C40 | H23 | 58.9° | 60.0° |
| C41 | C39 | C40 | H24 | 61.1° | 60.0° |
| C41 | C39 | C40 | H22 | 178.9° | 180.0° |
| C39 | C41 | H25 | H26 | 120.0° | 120.1° |
| C39 | C41 | H25 | H27 | 120.0° | 120.0° |
| C39 | C41 | H26 | H27 | 119.9° | 120.0° |
| C26 | C25 | C24 | H12 | 180.0° | 180.0° |
| C25 | C26 | C27 | H13 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 180.0° | 180.0° |
| C26 | C25 | C24 | N9 | 0.0° | 0.2° |
| C25 | C26 | C27 | N7 | 179.5° | 180.0° |
| C25 | C26 | C27 | C36 | 0.3° | 0.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.0° |
| C25 | C24 | C23 | N9 | 180.0° | 179.8° |
| C25 | C24 | C23 | N6 | 158.5° | 179.8° |
| C25 | C24 | N9 | C36 | 0.1° | 0.6° |
| C24 | C25 | C26 | H13 | 179.8° | 180.0° |
| N10 | C37 | C17 | H19 | 180.0° | 179.7° |
| N10 | C37 | C17 | N2 | 175.4° | 179.8° |
| C26 | C27 | N7 | C28 | 1.9° | 34.7° |
| C26 | C27 | N7 | C36 | 179.8° | 180.0° |
| C26 | C27 | C36 | N9 | 0.1° | 0.3° |
| C27 | C26 | C25 | H12 | 179.8° | 180.0° |
| C26 | C27 | C36 | H18 | 179.9° | 180.0° |
| C26 | C27 | N7 | H35 | 178.1° | 145.2° |
| O7 | C28 | N7 | C29 | 177.6° | 180.0° |
| O7 | C28 | N7 | C27 | 4.5° | 5.3° |
| O7 | C28 | C29 | C30 | 38.6° | 179.7° |
| O7 | C28 | C29 | C35 | 138.2° | 0.0° |
| O7 | C28 | N7 | H35 | 175.5° | 174.8° |
| C37 | C17 | N2 | C18 | 4.3° | 145.3° |
| C37 | C17 | C16 | H7 | 179.0° | 180.0° |
| C37 | C17 | N2 | H32 | 175.7° | 34.7° |
| C17 | N2 | C18 | H32 | 180.0° | 180.0° |
| C17 | N2 | C18 | C19 | 175.1° | 174.8° |
| C17 | N2 | C18 | O5 | 3.0° | 5.3° |
| N2 | C17 | C16 | H7 | 4.3° | 0.0° |
| N2 | C17 | C37 | H19 | 4.7° | 0.1° |
| C24 | C23 | N6 | C19 | 172.3° | 180.0° |
| C23 | C24 | N9 | C36 | 179.8° | 179.7° |
| C23 | C24 | C25 | H12 | 0.0° | 0.0° |
| C24 | C23 | N6 | H34 | 7.7° | 0.0° |
| N6 | C23 | C24 | N9 | 21.6° | 0.0° |
| C23 | N6 | C19 | C18 | 109.3° | 155.0° |
| C23 | N6 | C19 | H34 | 180.0° | 179.9° |
| C23 | N6 | C19 | C20 | 126.4° | 85.0° |
| C23 | N6 | C19 | H8 | 9.4° | 35.0° |
| N2 | C18 | C19 | O5 | 178.2° | 180.0° |
| N2 | C18 | C19 | N6 | 34.7° | 180.0° |
| N2 | C18 | C19 | C20 | 158.7° | 60.0° |
| N2 | C18 | C19 | H8 | 84.5° | 60.1° |
| C24 | N9 | C36 | C27 | 0.1° | 0.6° |
| N9 | C24 | C25 | H12 | 180.0° | 179.7° |
| C24 | N9 | C36 | H18 | 179.9° | 179.8° |
| C18 | C19 | N6 | C20 | 124.3° | 120.1° |
| C18 | C19 | N6 | H8 | 118.7° | 120.0° |
| C18 | C19 | C20 | H8 | 116.8° | 120.0° |
| C18 | C19 | C20 | C21 | 175.5° | 175.0° |
| C18 | C19 | C20 | H9 | 55.0° | 65.0° |
| C18 | C19 | C20 | H10 | 63.9° | 55.0° |
| C19 | C18 | N2 | H32 | 4.9° | 5.2° |
| C18 | C19 | N6 | H34 | 70.8° | 25.0° |
| O5 | C18 | C19 | N6 | 147.1° | 0.0° |
| O5 | C18 | C19 | C20 | 23.1° | 120.0° |
| O5 | C18 | C19 | H8 | 93.7° | 120.0° |
| O5 | C18 | N2 | H32 | 177.0° | 174.7° |
| N6 | C19 | C20 | H8 | 117.6° | 120.0° |
| N6 | C19 | C20 | C21 | 49.9° | 65.0° |
| N6 | C19 | C20 | H9 | 70.6° | 55.0° |
| N6 | C19 | C20 | H10 | 170.4° | 175.0° |
| C19 | C20 | C21 | N3 | 29.6° | 55.4° |
| C19 | C20 | C21 | H9 | 120.5° | 120.0° |
| C19 | C20 | C21 | H10 | 120.5° | 120.0° |
| C19 | C20 | C21 | C22 | 149.6° | 125.0° |
| C19 | C20 | H9 | H10 | 118.4° | 120.0° |
| C20 | C19 | N6 | H34 | 53.6° | 95.1° |
| N4 | N3 | C21 | C20 | 179.2° | 179.9° |
| N4 | N3 | C21 | C22 | 0.2° | 0.3° |
| N3 | N4 | N5 | C22 | 0.0° | 0.0° |
| N3 | N4 | N5 | H33 | 180.0° | 180.0° |
| C21 | N3 | N4 | N5 | 0.1° | 0.2° |
| N3 | C21 | C20 | C22 | 179.2° | 179.6° |
| N3 | C21 | C22 | N5 | 0.1° | 0.2° |
| N3 | C21 | C20 | H9 | 150.1° | 175.4° |
| N3 | C21 | C20 | H10 | 90.9° | 64.6° |
| N3 | C21 | C22 | H11 | 179.9° | 179.7° |
| C28 | N7 | C27 | H35 | 180.0° | 179.9° |
| C28 | N7 | C27 | C36 | 178.3° | 145.3° |
| N7 | C28 | C29 | C30 | 143.7° | 0.3° |
| N7 | C28 | C29 | C35 | 39.5° | 180.0° |
| C29 | C28 | N7 | C27 | 173.0° | 174.7° |
| C28 | C29 | C30 | C35 | 176.9° | 179.7° |
| C28 | C29 | C30 | C31 | 176.0° | 180.0° |
| C28 | C29 | C35 | C34 | 176.0° | 179.8° |
| C28 | C29 | C30 | H14 | 3.9° | 0.0° |
| C28 | C29 | C35 | H17 | 3.9° | 0.0° |
| C29 | C28 | N7 | H35 | 6.9° | 5.2° |
| N7 | C27 | C36 | N9 | 179.7° | 179.7° |
| N7 | C27 | C26 | H13 | 0.4° | 0.0° |
| N7 | C27 | C36 | H18 | 0.3° | 0.1° |
| C27 | C36 | N9 | H18 | 180.0° | 179.6° |
| C36 | C27 | C26 | H13 | 179.8° | 180.0° |
| C36 | C27 | N7 | H35 | 1.7° | 34.8° |
| N4 | N5 | C22 | C21 | 0.1° | 0.1° |
| N4 | N5 | C22 | H33 | 180.0° | 180.0° |
| N4 | N5 | C22 | H11 | 179.9° | 179.8° |
| C29 | C30 | C31 | H14 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.2° | 0.0° |
| C30 | C29 | C35 | C34 | 0.8° | 0.5° |
| C29 | C30 | C31 | H15 | 179.8° | 180.0° |
| C30 | C29 | C35 | H17 | 179.2° | 179.7° |
| C31 | C30 | C29 | C35 | 0.8° | 0.3° |
| C30 | C31 | C32 | H15 | 180.0° | 180.0° |
| C30 | C31 | C32 | C34 | 0.5° | 0.0° |
| C30 | C31 | C32 | C33 | 178.8° | 180.0° |
| C20 | C21 | C22 | N5 | 179.1° | 179.9° |
| C21 | C20 | C19 | H8 | 67.7° | 55.0° |
| C21 | C20 | H9 | H10 | 118.4° | 120.0° |
| C20 | C21 | C22 | H11 | 0.9° | 0.0° |
| C29 | C35 | C34 | H17 | 180.0° | 179.7° |
| C29 | C35 | C34 | C32 | 0.1° | 0.5° |
| C35 | C29 | C30 | H14 | 179.2° | 179.7° |
| C29 | C35 | C34 | H16 | 179.9° | 179.7° |
| C21 | C22 | N5 | H11 | 180.0° | 180.0° |
| C22 | C21 | C20 | H9 | 29.1° | 5.0° |
| C22 | C21 | C20 | H10 | 89.9° | 115.0° |
| C21 | C22 | N5 | H33 | 179.9° | 179.9° |
| C31 | C32 | C34 | C35 | 0.6° | 0.3° |
| C31 | C32 | C34 | C33 | 179.4° | 180.0° |
| C31 | C32 | C33 | N8 | 179.3° | 53.5° |
| C32 | C31 | C30 | H14 | 179.8° | 180.0° |
| C31 | C32 | C34 | H16 | 179.4° | 180.0° |
| C35 | C34 | C32 | H16 | 180.0° | 179.8° |
| C35 | C34 | C32 | C33 | 178.8° | 179.7° |
| C34 | C32 | C33 | N8 | 1.4° | 126.5° |
| C34 | C32 | C31 | H15 | 179.4° | 180.0° |
| C32 | C34 | C35 | H17 | 179.9° | 179.8° |
| C33 | C32 | C31 | H15 | 1.2° | 0.0° |
| C33 | C32 | C34 | H16 | 1.2° | 0.1° |
| H4 | C10 | C11 | H5 | 0.5° | 0.0° |
| H6 | C15 | C16 | H7 | 0.1° | 0.0° |
| H8 | C19 | C20 | H9 | 171.8° | 175.0° |
| H8 | C19 | C20 | H10 | 52.9° | 65.1° |
| H8 | C19 | N6 | H34 | 170.6° | 145.0° |
| H11 | C22 | N5 | H33 | 0.1° | 0.2° |
| H12 | C25 | C26 | H13 | 0.2° | 0.0° |
| H14 | C30 | C31 | H15 | 0.1° | 0.0° |
| H16 | C34 | C35 | H17 | 0.1° | 0.0° |
| H20 | C39 | C40 | H23 | 62.5° | 180.0° |
| H20 | C39 | C40 | H24 | 177.5° | 60.0° |
| H20 | C39 | C40 | H22 | 57.5° | 60.0° |
| H20 | C39 | C41 | H25 | 59.1° | 179.9° |
| H20 | C39 | C41 | H26 | 60.9° | 60.0° |
| H20 | C39 | C41 | H27 | 179.1° | 60.0° |
| H21 | C4 | C5 | H28 | 0.1° | 0.0° |
| H23 | C40 | H24 | H22 | 120.0° | 120.0° |
| H25 | C41 | H26 | H27 | 120.0° | 120.0° |
| H29 | C8 | C9 | H30 | 0.2° | 0.4° |
