075
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C20 | doub | 1.21Å | 1.24Å | |
| C20 | C17 | sing | 1.51Å | 1.51Å | |
| C20 | N4 | sing | 1.35Å | 1.34Å | |
| N4 | C31 | sing | 1.46Å | 1.45Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C31 | C35 | sing | 1.54Å | 1.54Å | |
| C31 | C32 | sing | 1.51Å | 1.47Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | C36 | sing | 1.38Å | 1.37Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | C38 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C38 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C37 | C36 | doub | 1.39Å | 1.39Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C36 | C39 | sing | 1.51Å | 1.52Å | |
| C39 | C35 | sing | 1.54Å | 1.53Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C35 | O7 | sing | 1.43Å | 1.44Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C17 | C18 | sing | 1.55Å | 1.54Å | |
| C17 | N3 | sing | 1.46Å | 1.47Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | C29 | sing | 1.53Å | 1.51Å | |
| C18 | S1 | sing | 1.84Å | 1.75Å | |
| C18 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| S1 | C19 | sing | 1.84Å | 1.76Å | |
| C19 | N3 | sing | 1.48Å | 1.47Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N3 | C16 | sing | 1.35Å | 1.34Å | |
| C16 | C14 | sing | 1.51Å | 1.50Å | |
| C16 | O3 | doub | 1.21Å | 1.23Å | |
| C14 | O1 | sing | 1.43Å | 1.43Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C13 | N2 | sing | 1.46Å | 1.46Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | C22 | sing | 1.51Å | 1.50Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| N2 | C12 | sing | 1.35Å | 1.34Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C12 | C21 | sing | 1.51Å | 1.51Å | |
| C12 | O5 | doub | 1.21Å | 1.23Å | |
| C21 | C11 | sing | 1.53Å | 1.54Å | |
| C21 | N1 | sing | 1.47Å | 1.46Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | S | sing | 1.81Å | 1.68Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| S | O6 | doub | 1.42Å | 1.43Å | |
| S | O8 | doub | 1.42Å | 1.44Å | |
| S | C28 | sing | 1.81Å | 1.67Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| N1 | C10 | sing | 1.35Å | 1.33Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C10 | O2 | doub | 1.21Å | 1.21Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | O | sing | 1.43Å | 1.43Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| O | C5 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.37Å | 1.40Å | Aromatic |
| C5 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N | sing | 1.31Å | 1.34Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N | C | doub | 1.33Å | 1.34Å | Aromatic |
| C | H | sing | 1.08Å | 1.08Å | |
| C8 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C20 | C17 | 121.6° | 120.0° |
| O4 | C20 | N4 | 125.1° | 120.0° |
| C17 | C20 | N4 | 113.3° | 120.0° |
| C20 | C17 | C18 | 110.7° | 108.8° |
| C20 | C17 | N3 | 112.3° | 108.7° |
| C20 | C17 | H17 | 106.9° | 108.7° |
| C20 | N4 | C31 | 121.7° | 120.0° |
| C20 | N4 | HN4 | 119.2° | 120.0° |
| C31 | N4 | HN4 | 119.1° | 120.0° |
| N4 | C31 | C35 | 108.0° | 110.4° |
| N4 | C31 | C32 | 116.1° | 110.3° |
| N4 | C31 | H31 | 104.1° | 110.3° |
| C35 | C31 | C32 | 102.8° | 105.2° |
| C35 | C31 | H31 | 117.1° | 110.3° |
| C31 | C35 | C39 | 106.0° | 102.4° |
| C31 | C35 | O7 | 111.2° | 110.8° |
| C31 | C35 | H35 | 110.1° | 110.8° |
| C32 | C31 | H31 | 109.2° | 110.3° |
| C31 | C32 | C33 | 126.8° | 130.4° |
| C31 | C32 | C36 | 109.8° | 109.7° |
| C33 | C32 | C36 | 123.4° | 119.9° |
| C32 | C33 | C34 | 117.1° | 120.2° |
| C32 | C33 | H33 | 121.4° | 119.9° |
| C32 | C36 | C37 | 120.5° | 119.8° |
| C32 | C36 | C39 | 112.4° | 109.8° |
| C34 | C33 | H33 | 121.4° | 119.9° |
| C33 | C34 | C38 | 119.3° | 119.9° |
| C33 | C34 | H34 | 120.3° | 120.0° |
| C38 | C34 | H34 | 120.4° | 120.1° |
| C34 | C38 | C37 | 122.6° | 120.0° |
| C34 | C38 | H38 | 118.7° | 120.0° |
| C37 | C38 | H38 | 118.7° | 120.1° |
| C38 | C37 | C36 | 117.0° | 120.2° |
| C38 | C37 | H37 | 121.5° | 119.9° |
| C36 | C37 | H37 | 121.5° | 119.9° |
| C37 | C36 | C39 | 127.1° | 130.4° |
| C36 | C39 | C35 | 99.7° | 105.2° |
| C36 | C39 | H391 | 112.8° | 110.3° |
| C36 | C39 | H392 | 112.9° | 110.2° |
| C35 | C39 | H391 | 112.9° | 110.3° |
| C35 | C39 | H392 | 112.9° | 110.3° |
| C39 | C35 | O7 | 107.7° | 110.8° |
| C39 | C35 | H35 | 113.4° | 110.8° |
| H391 | C39 | H392 | 105.9° | 110.4° |
| O7 | C35 | H35 | 108.4° | 110.9° |
| C35 | O7 | HO7 | 109.5° | 114.0° |
| C18 | C17 | N3 | 110.0° | 113.2° |
| C18 | C17 | H17 | 109.3° | 108.8° |
| C17 | C18 | C29 | 109.4° | 111.1° |
| C17 | C18 | S1 | 102.9° | 101.3° |
| C17 | C18 | C30 | 116.7° | 111.0° |
| N3 | C17 | H17 | 107.6° | 108.6° |
| C17 | N3 | C19 | 113.4° | 115.1° |
| C17 | N3 | C16 | 119.9° | 122.4° |
| C29 | C18 | S1 | 110.9° | 111.1° |
| C29 | C18 | C30 | 107.5° | 111.0° |
| C18 | C29 | H291 | 109.5° | 109.5° |
| C18 | C29 | H292 | 109.5° | 109.5° |
| C18 | C29 | H293 | 109.5° | 109.5° |
| S1 | C18 | C30 | 109.5° | 111.1° |
| C18 | S1 | C19 | 96.7° | 93.9° |
| C18 | C30 | H301 | 109.5° | 109.4° |
| C18 | C30 | H302 | 109.4° | 109.5° |
| C18 | C30 | H303 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.4° | 109.4° |
| H291 | C29 | H293 | 109.4° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.5° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H301 | C30 | H303 | 109.5° | 109.5° |
| H302 | C30 | H303 | 109.5° | 109.5° |
| S1 | C19 | N3 | 106.1° | 102.6° |
| S1 | C19 | H191 | 110.6° | 110.8° |
| S1 | C19 | H192 | 110.6° | 110.8° |
| N3 | C19 | H191 | 110.6° | 110.8° |
| N3 | C19 | H192 | 110.6° | 110.8° |
| C19 | N3 | C16 | 126.6° | 122.5° |
| H191 | C19 | H192 | 108.3° | 110.8° |
| N3 | C16 | C14 | 116.5° | 119.9° |
| N3 | C16 | O3 | 123.8° | 120.0° |
| C14 | C16 | O3 | 119.7° | 120.1° |
| C16 | C14 | O1 | 110.4° | 109.4° |
| C16 | C14 | C13 | 110.3° | 109.5° |
| C16 | C14 | H14 | 108.7° | 109.4° |
| O1 | C14 | C13 | 110.7° | 109.5° |
| O1 | C14 | H14 | 108.2° | 109.5° |
| C14 | O1 | HO1 | 109.5° | 114.0° |
| C13 | C14 | H14 | 108.4° | 109.5° |
| C14 | C13 | N2 | 104.8° | 109.5° |
| C14 | C13 | C15 | 111.4° | 109.5° |
| C14 | C13 | H13 | 110.9° | 109.5° |
| N2 | C13 | C15 | 108.2° | 109.4° |
| N2 | C13 | H13 | 113.9° | 109.5° |
| C13 | N2 | C12 | 122.9° | 120.0° |
| C13 | N2 | HN2 | 118.6° | 120.0° |
| C15 | C13 | H13 | 107.7° | 109.5° |
| C13 | C15 | C22 | 107.8° | 109.5° |
| C13 | C15 | H151 | 110.0° | 109.5° |
| C13 | C15 | H152 | 110.1° | 109.4° |
| C22 | C15 | H151 | 110.0° | 109.5° |
| C22 | C15 | H152 | 110.0° | 109.4° |
| C15 | C22 | C23 | 118.5° | 119.9° |
| C15 | C22 | C27 | 120.2° | 120.0° |
| H151 | C15 | H152 | 108.9° | 109.4° |
| C23 | C22 | C27 | 121.3° | 120.1° |
| C22 | C23 | C24 | 119.6° | 120.0° |
| C22 | C23 | H23 | 120.2° | 120.1° |
| C22 | C27 | C26 | 118.6° | 119.9° |
| C22 | C27 | H27 | 120.7° | 120.0° |
| C24 | C23 | H23 | 120.2° | 119.9° |
| C23 | C24 | C25 | 119.6° | 120.0° |
| C23 | C24 | H24 | 120.2° | 120.0° |
| C25 | C24 | H24 | 120.2° | 120.1° |
| C24 | C25 | C26 | 120.7° | 120.0° |
| C24 | C25 | H25 | 119.7° | 120.0° |
| C26 | C25 | H25 | 119.6° | 120.0° |
| C25 | C26 | C27 | 120.3° | 120.0° |
| C25 | C26 | H26 | 119.8° | 120.1° |
| C27 | C26 | H26 | 119.9° | 119.9° |
| C26 | C27 | H27 | 120.7° | 120.0° |
| C12 | N2 | HN2 | 118.6° | 120.0° |
| N2 | C12 | C21 | 114.6° | 120.0° |
| N2 | C12 | O5 | 123.3° | 120.0° |
| C21 | C12 | O5 | 122.0° | 120.0° |
| C12 | C21 | C11 | 114.6° | 109.5° |
| C12 | C21 | N1 | 109.1° | 109.5° |
| C12 | C21 | H21 | 105.5° | 109.4° |
| C11 | C21 | N1 | 107.1° | 109.5° |
| C11 | C21 | H21 | 107.5° | 109.5° |
| C21 | C11 | S | 115.5° | 109.5° |
| C21 | C11 | H111 | 107.5° | 109.5° |
| C21 | C11 | H112 | 107.6° | 109.5° |
| N1 | C21 | H21 | 113.2° | 109.5° |
| C21 | N1 | C10 | 121.1° | 120.0° |
| C21 | N1 | HN1 | 119.5° | 120.0° |
| S | C11 | H111 | 107.5° | 109.5° |
| S | C11 | H112 | 107.5° | 109.4° |
| C11 | S | O6 | 109.6° | 108.6° |
| C11 | S | O8 | 111.1° | 108.6° |
| C11 | S | C28 | 109.5° | 101.9° |
| H111 | C11 | H112 | 111.3° | 109.5° |
| O6 | S | O8 | 107.1° | 119.2° |
| O6 | S | C28 | 108.5° | 108.6° |
| O8 | S | C28 | 110.9° | 108.6° |
| S | C28 | H281 | 109.5° | 109.4° |
| S | C28 | H282 | 109.4° | 109.5° |
| S | C28 | H283 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.5° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.5° |
| C10 | N1 | HN1 | 119.5° | 120.0° |
| N1 | C10 | O2 | 123.1° | 120.0° |
| N1 | C10 | C9 | 118.8° | 120.0° |
| O2 | C10 | C9 | 118.1° | 120.0° |
| C10 | C9 | O | 113.3° | 109.5° |
| C10 | C9 | H91 | 108.2° | 109.4° |
| C10 | C9 | H92 | 108.2° | 109.5° |
| O | C9 | H91 | 108.2° | 109.5° |
| O | C9 | H92 | 108.2° | 109.5° |
| C9 | O | C5 | 120.1° | 117.0° |
| H91 | C9 | H92 | 110.7° | 109.4° |
| O | C5 | C6 | 120.0° | 120.3° |
| O | C5 | C2 | 120.2° | 120.3° |
| C6 | C5 | C2 | 119.8° | 119.4° |
| C5 | C6 | C7 | 120.5° | 121.0° |
| C5 | C6 | H6 | 119.8° | 119.5° |
| C5 | C2 | C1 | 121.7° | 122.2° |
| C5 | C2 | C3 | 120.0° | 119.5° |
| C1 | C2 | C3 | 118.3° | 118.2° |
| C2 | C1 | C | 120.4° | 118.7° |
| C2 | C1 | H1 | 119.8° | 120.7° |
| C2 | C3 | C8 | 120.1° | 119.4° |
| C2 | C3 | C4 | 119.3° | 118.6° |
| C | C1 | H1 | 119.8° | 120.6° |
| C1 | C | N | 119.8° | 121.8° |
| C1 | C | H | 120.1° | 119.1° |
| C8 | C3 | C4 | 120.6° | 122.0° |
| C3 | C8 | C7 | 120.4° | 119.6° |
| C3 | C8 | H8 | 119.8° | 120.2° |
| C3 | C4 | N | 120.7° | 119.9° |
| C3 | C4 | H4 | 119.7° | 120.1° |
| N | C4 | H4 | 119.6° | 120.1° |
| C4 | N | C | 121.5° | 122.8° |
| N | C | H | 120.1° | 119.1° |
| C7 | C8 | H8 | 119.8° | 120.2° |
| C8 | C7 | C6 | 119.2° | 121.1° |
| C8 | C7 | H7 | 120.4° | 119.4° |
| C6 | C7 | H7 | 120.4° | 119.4° |
| C7 | C6 | H6 | 119.7° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C20 | C17 | N4 | 179.9° | 179.8° |
| O4 | C20 | N4 | C31 | 3.3° | 0.0° |
| O4 | C20 | N4 | HN4 | 176.7° | 179.9° |
| O4 | C20 | C17 | C18 | 87.9° | 99.9° |
| O4 | C20 | C17 | N3 | 35.4° | 23.7° |
| O4 | C20 | C17 | H17 | 153.2° | 141.8° |
| C17 | C20 | N4 | C31 | 176.9° | 179.8° |
| C17 | C20 | N4 | HN4 | 3.1° | 0.2° |
| C20 | C17 | C18 | N3 | 124.6° | 121.0° |
| C20 | C17 | C18 | H17 | 117.4° | 118.2° |
| C20 | C17 | N3 | H17 | 117.3° | 118.1° |
| C20 | C17 | C18 | C29 | 149.1° | 144.1° |
| C20 | C17 | C18 | S1 | 93.0° | 97.9° |
| C20 | C17 | C18 | C30 | 26.9° | 20.1° |
| C20 | C17 | N3 | C19 | 105.8° | 122.1° |
| C20 | C17 | N3 | C16 | 74.6° | 58.0° |
| C20 | N4 | C31 | HN4 | 180.0° | 180.0° |
| C20 | N4 | C31 | C35 | 150.2° | 155.0° |
| C20 | N4 | C31 | C32 | 94.9° | 89.2° |
| C20 | N4 | C31 | H31 | 25.1° | 32.9° |
| N4 | C20 | C17 | C18 | 92.3° | 80.2° |
| N4 | C20 | C17 | N3 | 144.4° | 156.1° |
| N4 | C20 | C17 | H17 | 26.7° | 38.0° |
| N4 | C31 | C35 | C32 | 123.3° | 118.9° |
| N4 | C31 | C35 | H31 | 117.0° | 122.1° |
| N4 | C31 | C32 | H31 | 117.2° | 122.1° |
| N4 | C31 | C32 | C33 | 44.0° | 43.9° |
| N4 | C31 | C32 | C36 | 136.7° | 136.1° |
| N4 | C31 | C35 | C39 | 153.1° | 145.2° |
| N4 | C31 | C35 | O7 | 36.4° | 27.0° |
| N4 | C31 | C35 | H35 | 83.8° | 96.5° |
| HN4 | N4 | C31 | C35 | 29.7° | 25.0° |
| HN4 | N4 | C31 | C32 | 85.1° | 90.8° |
| HN4 | N4 | C31 | H31 | 154.9° | 147.1° |
| C35 | C31 | C32 | H31 | 125.0° | 118.9° |
| C35 | C31 | C32 | C33 | 161.7° | 162.8° |
| C35 | C31 | C32 | C36 | 18.9° | 17.1° |
| C31 | C35 | C39 | C36 | 28.2° | 26.3° |
| C31 | C35 | C39 | O7 | 119.1° | 118.2° |
| C31 | C35 | C39 | H35 | 120.9° | 118.3° |
| C31 | C35 | C39 | H391 | 91.7° | 92.6° |
| C31 | C35 | C39 | H392 | 148.2° | 145.2° |
| C31 | C35 | O7 | H35 | 121.2° | 123.5° |
| C31 | C35 | O7 | HO7 | 180.0° | 180.0° |
| C31 | C32 | C33 | C36 | 179.3° | 180.0° |
| C31 | C32 | C33 | C34 | 179.9° | 180.0° |
| C31 | C32 | C33 | H33 | 0.1° | 0.0° |
| C31 | C32 | C36 | C37 | 179.4° | 180.0° |
| C31 | C32 | C36 | C39 | 0.8° | 0.0° |
| C32 | C31 | C35 | C39 | 29.8° | 26.3° |
| C32 | C31 | C35 | O7 | 86.9° | 91.9° |
| C32 | C31 | C35 | H35 | 152.9° | 144.6° |
| H31 | C31 | C32 | C33 | 73.2° | 78.2° |
| H31 | C31 | C32 | C36 | 106.1° | 101.8° |
| H31 | C31 | C35 | C39 | 89.9° | 92.6° |
| H31 | C31 | C35 | O7 | 153.4° | 149.2° |
| H31 | C31 | C35 | H35 | 33.2° | 25.6° |
| C32 | C33 | C34 | H33 | 180.0° | 180.0° |
| C32 | C33 | C34 | C38 | 0.5° | 0.0° |
| C32 | C33 | C34 | H34 | 179.5° | 179.9° |
| C33 | C32 | C36 | C37 | 1.2° | 0.1° |
| C33 | C32 | C36 | C39 | 179.8° | 180.0° |
| C36 | C32 | C33 | C34 | 0.6° | 0.1° |
| C36 | C32 | C33 | H33 | 179.4° | 180.0° |
| C32 | C36 | C37 | C38 | 0.5° | 0.0° |
| C32 | C36 | C37 | C39 | 178.4° | 179.9° |
| C32 | C36 | C37 | H37 | 179.5° | 180.0° |
| C32 | C36 | C39 | C35 | 17.6° | 17.2° |
| C32 | C36 | C39 | H391 | 102.4° | 101.7° |
| C32 | C36 | C39 | H392 | 137.6° | 136.1° |
| C33 | C34 | C38 | H34 | 180.0° | 180.0° |
| C33 | C34 | C38 | C37 | 1.2° | 0.0° |
| C33 | C34 | C38 | H38 | 178.9° | 180.0° |
| H33 | C33 | C34 | C38 | 179.5° | 180.0° |
| H33 | C33 | C34 | H34 | 0.5° | 0.0° |
| C34 | C38 | C37 | H38 | 180.0° | 180.0° |
| C34 | C38 | C37 | C36 | 0.6° | 0.0° |
| C34 | C38 | C37 | H37 | 179.4° | 180.0° |
| H34 | C34 | C38 | C37 | 178.8° | 180.0° |
| H34 | C34 | C38 | H38 | 1.2° | 0.0° |
| C38 | C37 | C36 | H37 | 180.0° | 180.0° |
| C38 | C37 | C36 | C39 | 178.9° | 179.9° |
| H38 | C38 | C37 | C36 | 179.4° | 180.0° |
| H38 | C38 | C37 | H37 | 0.6° | 0.0° |
| C37 | C36 | C39 | C35 | 160.9° | 162.9° |
| C37 | C36 | C39 | H391 | 79.1° | 78.2° |
| C37 | C36 | C39 | H392 | 40.9° | 44.0° |
| H37 | C37 | C36 | C39 | 1.1° | 0.1° |
| C36 | C39 | C35 | H391 | 120.0° | 118.9° |
| C36 | C39 | C35 | H392 | 120.0° | 118.9° |
| C36 | C39 | H391 | H392 | 123.9° | 122.1° |
| C36 | C39 | C35 | O7 | 90.8° | 91.8° |
| C36 | C39 | C35 | H35 | 149.2° | 144.6° |
| C35 | C39 | H391 | H392 | 124.0° | 122.2° |
| C39 | C35 | O7 | H35 | 123.1° | 123.5° |
| C39 | C35 | O7 | HO7 | 64.3° | 67.0° |
| H391 | C39 | C35 | O7 | 149.2° | 149.3° |
| H391 | C39 | C35 | H35 | 29.2° | 25.7° |
| H392 | C39 | C35 | O7 | 29.2° | 27.0° |
| H392 | C39 | C35 | H35 | 90.8° | 96.5° |
| H35 | C35 | O7 | HO7 | 58.8° | 56.5° |
| C18 | C17 | N3 | H17 | 119.0° | 120.9° |
| C17 | C18 | C29 | S1 | 112.8° | 111.9° |
| C17 | C18 | C29 | C30 | 127.6° | 124.0° |
| C17 | C18 | S1 | C30 | 124.7° | 118.0° |
| C17 | C18 | C29 | H291 | 180.0° | 60.0° |
| C17 | C18 | C29 | H292 | 60.0° | 180.0° |
| C17 | C18 | C29 | H293 | 60.0° | 60.0° |
| C17 | C18 | C30 | H301 | 180.0° | 60.0° |
| C17 | C18 | C30 | H302 | 60.0° | 180.0° |
| C17 | C18 | C30 | H303 | 60.0° | 60.0° |
| C17 | C18 | S1 | C19 | 30.6° | 32.3° |
| C18 | C17 | N3 | C19 | 17.9° | 1.1° |
| C18 | C17 | N3 | C16 | 161.7° | 179.0° |
| N3 | C17 | C18 | C29 | 86.3° | 94.9° |
| N3 | C17 | C18 | S1 | 31.6° | 23.1° |
| N3 | C17 | C18 | C30 | 151.5° | 141.1° |
| C17 | N3 | C19 | S1 | 4.7° | 24.8° |
| C17 | N3 | C19 | C16 | 179.6° | 180.0° |
| C17 | N3 | C19 | H191 | 124.7° | 143.1° |
| C17 | N3 | C19 | H192 | 115.3° | 93.5° |
| C17 | N3 | C16 | C14 | 175.3° | 174.6° |
| C17 | N3 | C16 | O3 | 4.7° | 5.4° |
| H17 | C17 | C18 | C29 | 31.6° | 25.9° |
| H17 | C17 | C18 | S1 | 149.6° | 143.9° |
| H17 | C17 | C18 | C30 | 90.6° | 98.1° |
| H17 | C17 | N3 | C19 | 136.9° | 119.8° |
| H17 | C17 | N3 | C16 | 42.7° | 60.1° |
| C29 | C18 | S1 | C30 | 118.4° | 124.0° |
| C18 | C29 | H291 | H292 | 120.0° | 120.0° |
| C18 | C29 | H291 | H293 | 120.0° | 120.0° |
| C18 | C29 | H292 | H293 | 120.0° | 120.1° |
| C29 | C18 | C30 | H301 | 56.8° | 64.0° |
| C29 | C18 | C30 | H302 | 176.8° | 56.0° |
| C29 | C18 | C30 | H303 | 63.2° | 176.0° |
| C29 | C18 | S1 | C19 | 86.3° | 85.8° |
| S1 | C18 | C29 | H291 | 67.2° | 51.9° |
| S1 | C18 | C29 | H292 | 172.8° | 68.0° |
| S1 | C18 | C29 | H293 | 52.8° | 171.9° |
| S1 | C18 | C30 | H301 | 63.7° | 171.9° |
| S1 | C18 | C30 | H302 | 56.3° | 68.1° |
| S1 | C18 | C30 | H303 | 176.3° | 51.9° |
| C18 | S1 | C19 | N3 | 21.6° | 33.5° |
| C18 | S1 | C19 | H191 | 141.6° | 151.7° |
| C18 | S1 | C19 | H192 | 98.4° | 84.8° |
| C30 | C18 | C29 | H291 | 52.4° | 176.0° |
| C30 | C18 | C29 | H292 | 67.6° | 56.0° |
| C30 | C18 | C29 | H293 | 172.4° | 64.0° |
| C18 | C30 | H301 | H302 | 120.0° | 120.0° |
| C18 | C30 | H301 | H303 | 120.0° | 120.0° |
| C18 | C30 | H302 | H303 | 120.0° | 120.0° |
| C30 | C18 | S1 | C19 | 155.3° | 150.2° |
| H291 | C29 | H292 | H293 | 119.9° | 120.0° |
| H301 | C30 | H302 | H303 | 120.0° | 120.0° |
| S1 | C19 | N3 | H191 | 120.0° | 118.3° |
| S1 | C19 | N3 | H192 | 120.0° | 118.3° |
| S1 | C19 | H191 | H192 | 121.4° | 123.4° |
| S1 | C19 | N3 | C16 | 175.7° | 155.2° |
| N3 | C19 | H191 | H192 | 121.4° | 123.4° |
| C19 | N3 | C16 | C14 | 4.2° | 5.5° |
| C19 | N3 | C16 | O3 | 175.8° | 174.5° |
| H191 | C19 | N3 | C16 | 55.7° | 36.9° |
| H192 | C19 | N3 | C16 | 64.3° | 86.5° |
| N3 | C16 | C14 | O3 | 180.0° | 180.0° |
| N3 | C16 | C14 | O1 | 142.0° | 166.7° |
| N3 | C16 | C14 | C13 | 95.2° | 73.2° |
| N3 | C16 | C14 | H14 | 23.4° | 46.8° |
| C16 | C14 | O1 | C13 | 122.5° | 120.0° |
| C16 | C14 | O1 | H14 | 118.9° | 120.0° |
| C16 | C14 | C13 | H14 | 118.9° | 120.0° |
| C16 | C14 | O1 | HO1 | 16.1° | 60.0° |
| C16 | C14 | C13 | N2 | 160.3° | 174.3° |
| C16 | C14 | C13 | C15 | 82.9° | 65.7° |
| C16 | C14 | C13 | H13 | 37.0° | 54.3° |
| O3 | C16 | C14 | O1 | 38.0° | 13.3° |
| O3 | C16 | C14 | C13 | 84.8° | 106.7° |
| O3 | C16 | C14 | H14 | 156.6° | 133.2° |
| O1 | C14 | C13 | H14 | 118.6° | 120.0° |
| O1 | C14 | C13 | N2 | 77.2° | 65.7° |
| O1 | C14 | C13 | C15 | 39.6° | 54.2° |
| O1 | C14 | C13 | H13 | 159.5° | 174.3° |
| C13 | C14 | O1 | HO1 | 106.4° | 60.0° |
| C14 | C13 | N2 | C15 | 119.0° | 120.0° |
| C14 | C13 | N2 | H13 | 121.4° | 120.0° |
| C14 | C13 | C15 | H13 | 121.7° | 120.1° |
| C14 | C13 | C15 | C22 | 172.7° | 175.0° |
| C14 | C13 | C15 | H151 | 52.7° | 64.9° |
| C14 | C13 | C15 | H152 | 67.3° | 55.1° |
| C14 | C13 | N2 | C12 | 97.9° | 155.0° |
| C14 | C13 | N2 | HN2 | 82.1° | 25.0° |
| H14 | C14 | O1 | HO1 | 135.0° | 179.9° |
| H14 | C14 | C13 | N2 | 41.4° | 54.3° |
| H14 | C14 | C13 | C15 | 158.2° | 174.3° |
| H14 | C14 | C13 | H13 | 81.9° | 65.7° |
| N2 | C13 | C15 | H13 | 123.5° | 120.0° |
| N2 | C13 | C15 | C22 | 58.0° | 65.0° |
| N2 | C13 | C15 | H151 | 62.0° | 55.0° |
| N2 | C13 | C15 | H152 | 178.0° | 175.0° |
| C13 | N2 | C12 | HN2 | 180.0° | 180.0° |
| C13 | N2 | C12 | C21 | 179.6° | 180.0° |
| C13 | N2 | C12 | O5 | 0.8° | 0.0° |
| C13 | C15 | C22 | H151 | 120.0° | 120.1° |
| C13 | C15 | C22 | H152 | 120.0° | 119.9° |
| C13 | C15 | H151 | H152 | 120.7° | 120.0° |
| C13 | C15 | C22 | C23 | 111.9° | 90.0° |
| C13 | C15 | C22 | C27 | 67.7° | 90.2° |
| C15 | C13 | N2 | C12 | 143.1° | 85.0° |
| C15 | C13 | N2 | HN2 | 36.9° | 95.0° |
| H13 | C13 | C15 | C22 | 65.5° | 54.9° |
| H13 | C13 | C15 | H151 | 174.5° | 175.0° |
| H13 | C13 | C15 | H152 | 54.5° | 65.0° |
| H13 | C13 | N2 | C12 | 23.4° | 35.0° |
| H13 | C13 | N2 | HN2 | 156.6° | 145.0° |
| C22 | C15 | H151 | H152 | 120.7° | 119.9° |
| C15 | C22 | C23 | C27 | 179.6° | 179.7° |
| C15 | C22 | C23 | C24 | 179.4° | 180.0° |
| C15 | C22 | C23 | H23 | 0.6° | 0.0° |
| C15 | C22 | C27 | C26 | 180.0° | 179.7° |
| C15 | C22 | C27 | H27 | 0.0° | 0.1° |
| H151 | C15 | C22 | C23 | 8.1° | 30.1° |
| H151 | C15 | C22 | C27 | 172.3° | 149.7° |
| H152 | C15 | C22 | C23 | 128.1° | 150.0° |
| H152 | C15 | C22 | C27 | 52.3° | 29.7° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.8° | 0.0° |
| C22 | C23 | C24 | H24 | 179.3° | 180.0° |
| C23 | C22 | C27 | C26 | 0.4° | 0.5° |
| C23 | C22 | C27 | H27 | 179.6° | 179.8° |
| C27 | C22 | C23 | C24 | 0.2° | 0.3° |
| C27 | C22 | C23 | H23 | 179.8° | 179.8° |
| C22 | C27 | C26 | C25 | 0.5° | 0.5° |
| C22 | C27 | C26 | H27 | 180.0° | 179.7° |
| C22 | C27 | C26 | H26 | 179.5° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.7° | 0.0° |
| C23 | C24 | C25 | H25 | 179.3° | 180.0° |
| H23 | C23 | C24 | C25 | 179.3° | 180.0° |
| H23 | C23 | C24 | H24 | 0.7° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.2° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| H24 | C24 | C25 | C26 | 179.3° | 180.0° |
| H24 | C24 | C25 | H25 | 0.7° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C25 | C26 | C27 | H27 | 179.5° | 179.8° |
| H25 | C25 | C26 | C27 | 179.9° | 179.7° |
| H25 | C25 | C26 | H26 | 0.1° | 0.0° |
| H26 | C26 | C27 | H27 | 0.5° | 0.0° |
| N2 | C12 | C21 | O5 | 179.6° | 180.0° |
| N2 | C12 | C21 | C11 | 167.2° | 60.0° |
| N2 | C12 | C21 | N1 | 72.8° | 180.0° |
| N2 | C12 | C21 | H21 | 49.1° | 60.0° |
| HN2 | N2 | C12 | C21 | 0.4° | 0.0° |
| HN2 | N2 | C12 | O5 | 179.2° | 180.0° |
| C12 | C21 | C11 | N1 | 121.1° | 120.0° |
| C12 | C21 | C11 | H21 | 116.9° | 120.0° |
| C12 | C21 | N1 | H21 | 117.1° | 119.9° |
| C12 | C21 | C11 | S | 158.6° | 180.0° |
| C12 | C21 | C11 | H111 | 81.4° | 60.0° |
| C12 | C21 | C11 | H112 | 38.6° | 60.0° |
| C12 | C21 | N1 | C10 | 120.1° | 155.0° |
| C12 | C21 | N1 | HN1 | 60.0° | 25.0° |
| O5 | C12 | C21 | C11 | 13.3° | 120.0° |
| O5 | C12 | C21 | N1 | 106.8° | 0.0° |
| O5 | C12 | C21 | H21 | 131.3° | 120.0° |
| C11 | C21 | N1 | H21 | 118.3° | 120.0° |
| C21 | C11 | S | H111 | 120.0° | 120.0° |
| C21 | C11 | S | H112 | 120.0° | 120.0° |
| C21 | C11 | H111 | H112 | 117.6° | 120.0° |
| C21 | C11 | S | O6 | 161.0° | 65.5° |
| C21 | C11 | S | O8 | 42.8° | 65.5° |
| C21 | C11 | S | C28 | 80.0° | 180.0° |
| C11 | C21 | N1 | C10 | 115.4° | 85.0° |
| C11 | C21 | N1 | HN1 | 64.6° | 95.0° |
| N1 | C21 | C11 | S | 80.3° | 60.0° |
| N1 | C21 | C11 | H111 | 39.7° | 60.0° |
| N1 | C21 | C11 | H112 | 159.7° | 180.0° |
| C21 | N1 | C10 | HN1 | 180.0° | 180.0° |
| C21 | N1 | C10 | O2 | 1.0° | 0.0° |
| C21 | N1 | C10 | C9 | 179.6° | 180.0° |
| H21 | C21 | C11 | S | 41.7° | 60.0° |
| H21 | C21 | C11 | H111 | 161.7° | 180.0° |
| H21 | C21 | C11 | H112 | 78.3° | 60.0° |
| H21 | C21 | N1 | C10 | 3.0° | 35.0° |
| H21 | C21 | N1 | HN1 | 177.1° | 145.0° |
| S | C11 | H111 | H112 | 117.5° | 120.0° |
| C11 | S | O6 | O8 | 120.6° | 124.9° |
| C11 | S | O6 | C28 | 119.6° | 110.1° |
| C11 | S | O8 | C28 | 122.1° | 110.0° |
| C11 | S | C28 | H281 | 180.0° | 60.0° |
| C11 | S | C28 | H282 | 60.0° | 180.0° |
| C11 | S | C28 | H283 | 60.0° | 60.0° |
| H111 | C11 | S | O6 | 79.0° | 174.5° |
| H111 | C11 | S | O8 | 162.8° | 54.5° |
| H111 | C11 | S | C28 | 40.0° | 60.0° |
| H112 | C11 | S | O6 | 41.0° | 54.5° |
| H112 | C11 | S | O8 | 77.2° | 174.5° |
| H112 | C11 | S | C28 | 159.9° | 60.0° |
| O6 | S | O8 | C28 | 118.2° | 125.0° |
| O6 | S | C28 | H281 | 60.3° | 54.5° |
| O6 | S | C28 | H282 | 179.6° | 65.5° |
| O6 | S | C28 | H283 | 59.7° | 174.5° |
| O8 | S | C28 | H281 | 57.0° | 174.5° |
| O8 | S | C28 | H282 | 63.0° | 65.5° |
| O8 | S | C28 | H283 | 177.0° | 54.5° |
| S | C28 | H281 | H282 | 120.0° | 120.0° |
| S | C28 | H281 | H283 | 120.0° | 120.0° |
| S | C28 | H282 | H283 | 120.0° | 120.0° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
| N1 | C10 | O2 | C9 | 178.6° | 180.0° |
| N1 | C10 | C9 | O | 15.6° | 180.0° |
| N1 | C10 | C9 | H91 | 104.4° | 60.0° |
| N1 | C10 | C9 | H92 | 135.6° | 60.0° |
| HN1 | N1 | C10 | O2 | 179.0° | 180.0° |
| HN1 | N1 | C10 | C9 | 0.4° | 0.0° |
| O2 | C10 | C9 | O | 165.7° | 0.0° |
| O2 | C10 | C9 | H91 | 74.3° | 120.0° |
| O2 | C10 | C9 | H92 | 45.7° | 120.0° |
| C10 | C9 | O | H91 | 120.0° | 120.0° |
| C10 | C9 | O | H92 | 120.0° | 120.0° |
| C10 | C9 | H91 | H92 | 118.5° | 120.0° |
| C10 | C9 | O | C5 | 175.4° | 180.0° |
| O | C9 | H91 | H92 | 118.5° | 120.0° |
| C9 | O | C5 | C6 | 14.9° | 0.0° |
| C9 | O | C5 | C2 | 166.0° | 179.7° |
| H91 | C9 | O | C5 | 64.6° | 60.0° |
| H92 | C9 | O | C5 | 55.4° | 60.0° |
| O | C5 | C6 | C2 | 179.2° | 179.8° |
| O | C5 | C2 | C1 | 0.2° | 0.0° |
| O | C5 | C2 | C3 | 179.9° | 179.9° |
| O | C5 | C6 | C7 | 179.6° | 179.7° |
| O | C5 | C6 | H6 | 0.4° | 0.1° |
| C6 | C5 | C2 | C1 | 179.0° | 179.8° |
| C6 | C5 | C2 | C3 | 0.7° | 0.3° |
| C5 | C6 | C7 | C8 | 0.4° | 0.6° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | H7 | 179.6° | 179.7° |
| C5 | C2 | C1 | C3 | 179.7° | 179.9° |
| C5 | C2 | C1 | C | 179.5° | 180.0° |
| C5 | C2 | C1 | H1 | 0.4° | 0.1° |
| C5 | C2 | C3 | C8 | 0.2° | 0.0° |
| C5 | C2 | C3 | C4 | 179.4° | 180.0° |
| C2 | C5 | C6 | C7 | 0.4° | 0.6° |
| C2 | C5 | C6 | H6 | 179.6° | 179.7° |
| C2 | C1 | C | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C8 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.1° |
| C2 | C1 | C | N | 0.0° | 0.1° |
| C2 | C1 | C | H | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 0.8° | 0.1° |
| C3 | C2 | C1 | H1 | 179.3° | 180.0° |
| C2 | C3 | C8 | C4 | 179.6° | 180.0° |
| C2 | C3 | C4 | N | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C2 | C3 | C8 | C7 | 0.6° | 0.1° |
| C2 | C3 | C8 | H8 | 179.4° | 180.0° |
| C1 | C | N | C4 | 0.6° | 0.0° |
| C1 | C | N | H | 180.0° | 179.9° |
| H1 | C1 | C | N | 180.0° | 180.0° |
| H1 | C1 | C | H | 0.0° | 0.1° |
| C8 | C3 | C4 | N | 179.8° | 180.0° |
| C8 | C3 | C4 | H4 | 0.2° | 0.0° |
| C3 | C8 | C7 | H8 | 180.0° | 179.9° |
| C3 | C8 | C7 | C6 | 0.9° | 0.4° |
| C3 | C8 | C7 | H7 | 179.0° | 180.0° |
| C3 | C4 | N | H4 | 180.0° | 180.0° |
| C3 | C4 | N | C | 0.6° | 0.0° |
| C4 | C3 | C8 | C7 | 179.7° | 180.0° |
| C4 | C3 | C8 | H8 | 0.2° | 0.1° |
| C4 | N | C | H | 179.3° | 179.9° |
| H4 | C4 | N | C | 179.5° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.6° |
| C8 | C7 | C6 | H6 | 179.6° | 179.6° |
| H8 | C8 | C7 | C6 | 179.1° | 179.8° |
| H8 | C8 | C7 | H7 | 0.9° | 0.1° |
| H7 | C7 | C6 | H6 | 0.4° | 0.0° |
