KGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C6 | sing | 1.45Å | 1.45Å | |
| N | C4 | sing | 1.38Å | 1.34Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| C | C1 | sing | 1.52Å | 1.55Å | |
| C | C5 | sing | 1.51Å | 1.54Å | |
| C | C32 | sing | 1.52Å | 1.56Å | |
| C | H | sing | 1.10Å | 1.10Å | |
| O | C15 | sing | 1.43Å | 1.43Å | |
| O | C14 | sing | 1.36Å | 1.40Å | |
| C6 | C8 | sing | 1.54Å | 1.56Å | |
| C6 | C7 | sing | 1.54Å | 1.55Å | |
| C6 | H6 | sing | 1.10Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | H81 | sing | 1.10Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| C9 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C14 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | P | sing | 1.79Å | 1.82Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| P | O1 | sing | 1.62Å | 1.60Å | |
| P | O3 | sing | 1.62Å | 1.60Å | |
| P | O2 | doub | 1.50Å | 1.49Å | |
| O3 | C18 | sing | 1.42Å | 1.44Å | |
| C18 | C19 | sing | 1.51Å | 1.55Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.10Å | 1.10Å | |
| O1 | C16 | sing | 1.42Å | 1.43Å | |
| C16 | C17 | sing | 1.51Å | 1.55Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C12 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C7 | C20 | sing | 1.53Å | 1.56Å | |
| C7 | O8 | sing | 1.43Å | 1.43Å | |
| C7 | H7 | sing | 1.10Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C20 | N1 | sing | 1.48Å | 1.49Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| N1 | S | sing | 1.73Å | 1.69Å | |
| N1 | C21 | sing | 1.49Å | 1.50Å | |
| C21 | C22 | sing | 1.53Å | 1.56Å | |
| C21 | H211 | sing | 1.10Å | 1.10Å | |
| C21 | H212 | sing | 1.10Å | 1.10Å | |
| C22 | C29 | sing | 1.53Å | 1.55Å | |
| C22 | C30 | sing | 1.53Å | 1.54Å | |
| C22 | H22 | sing | 1.10Å | 1.10Å | |
| C30 | H301 | sing | 1.10Å | 1.10Å | |
| C30 | H302 | sing | 1.10Å | 1.10Å | |
| C30 | H303 | sing | 1.10Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.10Å | 1.10Å | |
| C29 | H293 | sing | 1.10Å | 1.10Å | |
| S | O9 | doub | 1.45Å | 1.45Å | |
| S | C23 | sing | 1.77Å | 1.79Å | |
| S | O10 | doub | 1.45Å | 1.44Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | H28 | sing | 1.09Å | 1.08Å | |
| C27 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
| C27 | H27 | sing | 1.09Å | 1.08Å | |
| C26 | O5 | sing | 1.36Å | 1.40Å | |
| C26 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
| O5 | C31 | sing | 1.43Å | 1.44Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C25 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | H25 | sing | 1.09Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.08Å | |
| C4 | O7 | doub | 1.23Å | 1.23Å | |
| C4 | O6 | sing | 1.37Å | 1.35Å | |
| O6 | C5 | sing | 1.41Å | 1.45Å | |
| C5 | C3 | sing | 1.51Å | 1.54Å | |
| C5 | H5 | sing | 1.10Å | 1.10Å | |
| C3 | O4 | sing | 1.43Å | 1.43Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32A | sing | 1.10Å | 1.10Å | |
| O4 | C32 | sing | 1.44Å | 1.43Å | |
| C32 | O11 | sing | 1.43Å | 1.44Å | |
| C32 | H32 | sing | 1.10Å | 1.10Å | |
| O11 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22A | sing | 1.10Å | 1.10Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N | C4 | 122.7° | 123.6° |
| C6 | N | HN | 118.6° | 118.2° |
| N | C6 | C8 | 107.9° | 108.8° |
| N | C6 | C7 | 108.2° | 110.7° |
| N | C6 | H6 | 112.3° | 105.5° |
| C4 | N | HN | 118.7° | 118.2° |
| N | C4 | O7 | 124.6° | 125.9° |
| N | C4 | O6 | 109.9° | 109.5° |
| C1 | C | C5 | 116.1° | 116.7° |
| C1 | C | C32 | 102.0° | 102.9° |
| C1 | C | H | 108.2° | 109.1° |
| C | C1 | C2 | 103.4° | 101.8° |
| C | C1 | H11A | 111.5° | 113.3° |
| C | C1 | H12A | 112.8° | 111.6° |
| C5 | C | C32 | 102.4° | 103.2° |
| C5 | C | H | 107.8° | 112.5° |
| C | C5 | O6 | 114.0° | 113.7° |
| C | C5 | C3 | 101.7° | 102.6° |
| C | C5 | H5 | 110.7° | 109.9° |
| C32 | C | H | 120.8° | 111.9° |
| C | C32 | O4 | 106.0° | 107.4° |
| C | C32 | O11 | 106.4° | 107.6° |
| C | C32 | H32 | 114.4° | 112.5° |
| C15 | O | C14 | 117.0° | 117.1° |
| O | C15 | P | 108.8° | 105.3° |
| O | C15 | H151 | 109.7° | 110.9° |
| O | C15 | H152 | 109.8° | 111.0° |
| O | C14 | C13 | 120.0° | 120.0° |
| O | C14 | C12 | 120.7° | 120.0° |
| C8 | C6 | C7 | 112.3° | 113.6° |
| C8 | C6 | H6 | 108.2° | 109.3° |
| C6 | C8 | C9 | 111.9° | 114.0° |
| C6 | C8 | H81 | 108.7° | 110.3° |
| C6 | C8 | H82 | 108.1° | 109.5° |
| C7 | C6 | H6 | 107.9° | 108.5° |
| C6 | C7 | C20 | 114.7° | 112.4° |
| C6 | C7 | O8 | 108.2° | 109.2° |
| C6 | C7 | H7 | 105.8° | 109.1° |
| C9 | C8 | H81 | 108.7° | 110.1° |
| C9 | C8 | H82 | 108.1° | 107.7° |
| C8 | C9 | C11 | 120.5° | 119.4° |
| C8 | C9 | C10 | 120.5° | 119.4° |
| H81 | C8 | H82 | 111.4° | 104.8° |
| C11 | C9 | C10 | 119.0° | 121.3° |
| C9 | C11 | C13 | 120.7° | 119.4° |
| C9 | C11 | H11 | 119.6° | 121.1° |
| C9 | C10 | C12 | 120.5° | 119.4° |
| C9 | C10 | H10 | 119.7° | 121.2° |
| C13 | C11 | H11 | 119.6° | 119.5° |
| C11 | C13 | C14 | 120.3° | 120.0° |
| C11 | C13 | H13 | 119.8° | 119.7° |
| C14 | C13 | H13 | 119.9° | 120.4° |
| C13 | C14 | C12 | 119.4° | 120.0° |
| C14 | C12 | C10 | 120.1° | 120.0° |
| C14 | C12 | H12 | 120.0° | 120.3° |
| P | C15 | H151 | 109.6° | 109.5° |
| P | C15 | H152 | 109.8° | 109.6° |
| C15 | P | O1 | 110.9° | 104.9° |
| C15 | P | O3 | 110.1° | 104.8° |
| C15 | P | O2 | 108.9° | 114.3° |
| H151 | C15 | H152 | 109.0° | 110.4° |
| O1 | P | O3 | 108.0° | 102.5° |
| O1 | P | O2 | 109.4° | 114.6° |
| P | O1 | C16 | 125.3° | 119.1° |
| O3 | P | O2 | 109.5° | 114.5° |
| P | O3 | C18 | 124.5° | 119.1° |
| O3 | C18 | C19 | 109.0° | 109.0° |
| O3 | C18 | H181 | 109.7° | 108.7° |
| O3 | C18 | H182 | 109.7° | 108.8° |
| C19 | C18 | H181 | 109.6° | 110.6° |
| C19 | C18 | H182 | 109.8° | 110.5° |
| C18 | C19 | H191 | 109.5° | 110.9° |
| C18 | C19 | H192 | 109.5° | 110.6° |
| C18 | C19 | H193 | 109.5° | 110.6° |
| H181 | C18 | H182 | 109.1° | 109.2° |
| H191 | C19 | H192 | 109.4° | 108.9° |
| H191 | C19 | H193 | 109.5° | 108.8° |
| H192 | C19 | H193 | 109.5° | 106.9° |
| O1 | C16 | C17 | 108.2° | 109.0° |
| O1 | C16 | H161 | 109.9° | 108.8° |
| O1 | C16 | H162 | 110.2° | 108.8° |
| C17 | C16 | H161 | 109.9° | 110.5° |
| C17 | C16 | H162 | 110.2° | 110.6° |
| C16 | C17 | H171 | 109.5° | 110.9° |
| C16 | C17 | H172 | 109.5° | 110.6° |
| C16 | C17 | H173 | 109.5° | 110.6° |
| H161 | C16 | H162 | 108.5° | 109.1° |
| H171 | C17 | H172 | 109.5° | 108.9° |
| H171 | C17 | H173 | 109.4° | 108.8° |
| H172 | C17 | H173 | 109.5° | 107.0° |
| C10 | C12 | H12 | 120.0° | 119.7° |
| C12 | C10 | H10 | 119.7° | 119.5° |
| C20 | C7 | O8 | 106.1° | 109.4° |
| C20 | C7 | H7 | 107.9° | 109.4° |
| C7 | C20 | N1 | 112.8° | 109.8° |
| C7 | C20 | H201 | 108.4° | 111.6° |
| C7 | C20 | H202 | 107.6° | 111.1° |
| O8 | C7 | H7 | 114.4° | 107.3° |
| C7 | O8 | HO8 | 109.5° | 106.4° |
| N1 | C20 | H201 | 108.4° | 107.6° |
| N1 | C20 | H202 | 107.6° | 107.7° |
| C20 | N1 | S | 117.9° | 117.9° |
| C20 | N1 | C21 | 117.3° | 112.1° |
| H201 | C20 | H202 | 112.1° | 109.0° |
| S | N1 | C21 | 114.4° | 117.7° |
| N1 | S | O9 | 110.2° | 109.6° |
| N1 | S | C23 | 106.1° | 102.6° |
| N1 | S | O10 | 107.7° | 109.3° |
| N1 | C21 | C22 | 116.0° | 111.8° |
| N1 | C21 | H211 | 107.3° | 108.5° |
| N1 | C21 | H212 | 105.9° | 108.2° |
| C22 | C21 | H211 | 107.4° | 110.6° |
| C22 | C21 | H212 | 105.9° | 110.0° |
| C21 | C22 | C29 | 111.9° | 112.0° |
| C21 | C22 | C30 | 109.2° | 112.3° |
| C21 | C22 | H22 | 107.5° | 107.0° |
| H211 | C21 | H212 | 114.7° | 107.6° |
| C29 | C22 | C30 | 107.8° | 110.6° |
| C29 | C22 | H22 | 108.9° | 107.4° |
| C22 | C29 | H291 | 109.5° | 111.8° |
| C22 | C29 | H292 | 109.4° | 110.5° |
| C22 | C29 | H293 | 109.4° | 110.8° |
| C30 | C22 | H22 | 111.5° | 107.2° |
| C22 | C30 | H301 | 109.5° | 111.9° |
| C22 | C30 | H302 | 109.5° | 110.5° |
| C22 | C30 | H303 | 109.5° | 110.8° |
| H301 | C30 | H302 | 109.4° | 107.6° |
| H301 | C30 | H303 | 109.4° | 108.2° |
| H302 | C30 | H303 | 109.5° | 107.7° |
| H291 | C29 | H292 | 109.5° | 107.7° |
| H291 | C29 | H293 | 109.5° | 108.1° |
| H292 | C29 | H293 | 109.5° | 107.7° |
| O9 | S | C23 | 109.2° | 107.3° |
| O9 | S | O10 | 115.7° | 119.5° |
| C23 | S | O10 | 107.5° | 107.2° |
| S | C23 | C24 | 120.9° | 119.0° |
| S | C23 | C28 | 120.1° | 119.2° |
| C24 | C23 | C28 | 119.0° | 121.8° |
| C23 | C24 | C25 | 120.3° | 119.1° |
| C23 | C24 | H24 | 119.9° | 121.6° |
| C23 | C28 | C27 | 120.8° | 119.1° |
| C23 | C28 | H28 | 119.6° | 121.4° |
| C27 | C28 | H28 | 119.6° | 119.5° |
| C28 | C27 | C26 | 120.3° | 120.0° |
| C28 | C27 | H27 | 119.8° | 119.6° |
| C26 | C27 | H27 | 119.9° | 120.4° |
| C27 | C26 | O5 | 120.7° | 120.0° |
| C27 | C26 | C25 | 119.0° | 120.0° |
| O5 | C26 | C25 | 120.4° | 120.0° |
| C26 | O5 | C31 | 121.7° | 117.1° |
| C26 | C25 | C24 | 120.7° | 120.0° |
| C26 | C25 | H25 | 119.6° | 120.3° |
| O5 | C31 | H311 | 109.5° | 109.5° |
| O5 | C31 | H312 | 109.5° | 109.5° |
| O5 | C31 | H313 | 109.5° | 109.0° |
| H311 | C31 | H312 | 109.5° | 110.1° |
| H311 | C31 | H313 | 109.5° | 109.3° |
| H312 | C31 | H313 | 109.5° | 109.4° |
| C24 | C25 | H25 | 119.6° | 119.7° |
| C25 | C24 | H24 | 119.9° | 119.3° |
| O7 | C4 | O6 | 125.5° | 124.6° |
| C4 | O6 | C5 | 118.4° | 115.8° |
| O6 | C5 | C3 | 106.2° | 111.7° |
| O6 | C5 | H5 | 106.5° | 109.0° |
| C3 | C5 | H5 | 117.9° | 109.9° |
| C5 | C3 | O4 | 100.4° | 106.4° |
| C5 | C3 | H31 | 112.6° | 112.1° |
| C5 | C3 | H32A | 114.5° | 112.5° |
| O4 | C3 | H31 | 112.6° | 109.4° |
| O4 | C3 | H32A | 114.5° | 108.8° |
| C3 | O4 | C32 | 107.1° | 108.9° |
| H31 | C3 | H32A | 102.7° | 107.5° |
| O4 | C32 | O11 | 111.6° | 112.2° |
| O4 | C32 | H32 | 109.4° | 108.1° |
| O11 | C32 | H32 | 109.0° | 109.1° |
| C32 | O11 | C2 | 108.6° | 108.5° |
| O11 | C2 | C1 | 100.9° | 106.2° |
| O11 | C2 | H21 | 112.4° | 109.8° |
| O11 | C2 | H22A | 114.2° | 108.0° |
| C1 | C2 | H21 | 112.4° | 112.8° |
| C1 | C2 | H22A | 114.2° | 111.3° |
| C2 | C1 | H11A | 111.5° | 112.7° |
| C2 | C1 | H12A | 112.8° | 109.6° |
| H21 | C2 | H22A | 103.1° | 108.7° |
| H11A | C1 | H12A | 104.9° | 107.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N | C4 | HN | 180.0° | 179.9° |
| N | C6 | C8 | C7 | 119.2° | 123.8° |
| N | C6 | C8 | H6 | 121.7° | 114.8° |
| N | C6 | C7 | H6 | 121.7° | 115.4° |
| N | C6 | C8 | C9 | 59.9° | 74.8° |
| N | C6 | C8 | H81 | 179.8° | 49.6° |
| N | C6 | C8 | H82 | 59.1° | 164.5° |
| N | C6 | C7 | C20 | 173.0° | 61.2° |
| N | C6 | C7 | O8 | 68.8° | 60.3° |
| N | C6 | C7 | H7 | 54.2° | 177.3° |
| C6 | N | C4 | O7 | 0.2° | 0.1° |
| C6 | N | C4 | O6 | 179.2° | 180.0° |
| C4 | N | C6 | C8 | 118.6° | 117.3° |
| C4 | N | C6 | C7 | 119.6° | 117.1° |
| C4 | N | C6 | H6 | 0.6° | 0.1° |
| N | C4 | O7 | O6 | 179.2° | 179.9° |
| N | C4 | O6 | C5 | 178.6° | 180.0° |
| HN | N | C6 | C8 | 61.4° | 62.8° |
| HN | N | C6 | C7 | 60.4° | 62.8° |
| HN | N | C6 | H6 | 179.4° | 180.0° |
| HN | N | C4 | O7 | 179.8° | 180.0° |
| HN | N | C4 | O6 | 0.8° | 0.1° |
| C1 | C | C5 | C32 | 110.1° | 112.0° |
| C1 | C | C5 | H | 121.5° | 127.2° |
| C1 | C | C32 | H | 119.8° | 117.0° |
| C1 | C | C5 | O6 | 23.1° | 41.1° |
| C1 | C | C5 | C3 | 137.0° | 79.6° |
| C1 | C | C5 | H5 | 96.9° | 163.6° |
| C1 | C | C32 | O4 | 120.9° | 99.2° |
| C1 | C | C32 | O11 | 2.0° | 21.8° |
| C1 | C | C32 | H32 | 118.4° | 142.0° |
| C | C1 | C2 | O11 | 41.3° | 34.8° |
| C | C1 | C2 | H11A | 120.0° | 121.7° |
| C | C1 | C2 | H12A | 122.2° | 118.2° |
| C | C1 | C2 | H21 | 78.7° | 155.0° |
| C | C1 | C2 | H22A | 164.3° | 82.5° |
| C | C1 | H11A | H12A | 122.4° | 124.0° |
| C5 | C | C32 | H | 119.7° | 121.1° |
| C | C5 | O6 | C4 | 112.6° | 63.0° |
| C | C5 | O6 | C3 | 111.1° | 115.5° |
| C | C5 | O6 | H5 | 122.4° | 122.9° |
| C | C5 | C3 | H5 | 121.2° | 116.8° |
| C | C5 | C3 | O4 | 44.4° | 31.9° |
| C | C5 | C3 | H31 | 75.6° | 151.6° |
| C | C5 | C3 | H32A | 167.5° | 87.1° |
| C5 | C | C32 | O4 | 0.4° | 22.6° |
| C5 | C | C32 | O11 | 118.5° | 143.7° |
| C5 | C | C32 | H32 | 121.1° | 96.1° |
| C5 | C | C1 | C2 | 84.3° | 145.7° |
| C5 | C | C1 | H11A | 155.7° | 93.0° |
| C5 | C | C1 | H12A | 37.9° | 28.9° |
| C32 | C | C5 | O6 | 87.0° | 153.2° |
| C32 | C | C5 | C3 | 26.8° | 32.4° |
| C32 | C | C5 | H5 | 153.0° | 84.4° |
| C | C32 | O4 | C3 | 29.1° | 2.8° |
| C | C32 | O4 | O11 | 115.4° | 118.1° |
| C | C32 | O4 | H32 | 123.8° | 121.6° |
| C | C32 | O11 | H32 | 123.8° | 122.3° |
| C | C32 | O11 | C2 | 25.4° | 0.2° |
| C32 | C | C1 | C2 | 26.1° | 33.5° |
| C32 | C | C1 | H11A | 93.9° | 154.8° |
| C32 | C | C1 | H12A | 148.3° | 83.3° |
| H | C | C5 | O6 | 144.6° | 86.1° |
| H | C | C5 | C3 | 101.5° | 153.2° |
| H | C | C5 | H5 | 24.6° | 36.4° |
| H | C | C32 | O4 | 119.2° | 143.8° |
| H | C | C32 | O11 | 121.8° | 95.2° |
| H | C | C32 | H32 | 1.4° | 25.0° |
| H | C | C1 | C2 | 154.4° | 85.4° |
| H | C | C1 | H11A | 34.5° | 35.9° |
| H | C | C1 | H12A | 83.3° | 157.8° |
| C15 | O | C14 | C13 | 140.0° | 180.0° |
| C15 | O | C14 | C12 | 39.8° | 0.0° |
| O | C15 | P | H151 | 120.0° | 119.3° |
| O | C15 | P | H152 | 120.3° | 119.4° |
| O | C15 | H151 | H152 | 120.3° | 123.5° |
| O | C15 | P | O1 | 59.6° | 65.6° |
| O | C15 | P | O3 | 59.9° | 173.1° |
| O | C15 | P | O2 | 180.0° | 60.7° |
| O | C14 | C13 | C11 | 179.8° | 179.9° |
| O | C14 | C13 | C12 | 179.9° | 180.0° |
| O | C14 | C13 | H13 | 0.2° | 0.1° |
| C14 | O | C15 | P | 164.5° | 178.4° |
| C14 | O | C15 | H151 | 75.6° | 60.0° |
| C14 | O | C15 | H152 | 44.2° | 63.1° |
| O | C14 | C12 | C10 | 179.8° | 179.9° |
| O | C14 | C12 | H12 | 0.3° | 0.1° |
| C8 | C6 | C7 | H6 | 119.2° | 121.9° |
| C6 | C8 | C9 | H81 | 120.0° | 124.5° |
| C6 | C8 | C9 | H82 | 119.0° | 121.7° |
| C6 | C8 | H81 | H82 | 119.0° | 117.8° |
| C6 | C8 | C9 | C11 | 80.8° | 90.0° |
| C6 | C8 | C9 | C10 | 99.0° | 90.0° |
| C8 | C6 | C7 | C20 | 68.0° | 61.5° |
| C8 | C6 | C7 | O8 | 50.2° | 176.9° |
| C8 | C6 | C7 | H7 | 173.2° | 60.0° |
| C7 | C6 | C8 | C9 | 179.1° | 161.4° |
| C7 | C6 | C8 | H81 | 60.9° | 74.2° |
| C7 | C6 | C8 | H82 | 60.1° | 40.6° |
| C6 | C7 | C20 | O8 | 119.3° | 121.4° |
| C6 | C7 | C20 | H7 | 117.6° | 121.3° |
| C6 | C7 | O8 | H7 | 117.7° | 118.1° |
| C6 | C7 | O8 | HO8 | 130.5° | 79.5° |
| C6 | C7 | C20 | N1 | 62.9° | 179.2° |
| C6 | C7 | C20 | H201 | 177.1° | 60.0° |
| C6 | C7 | C20 | H202 | 55.7° | 61.8° |
| H6 | C6 | C8 | C9 | 61.9° | 40.0° |
| H6 | C6 | C8 | H81 | 58.1° | 164.4° |
| H6 | C6 | C8 | H82 | 179.2° | 80.8° |
| H6 | C6 | C7 | C20 | 51.2° | 176.6° |
| H6 | C6 | C7 | O8 | 169.4° | 55.1° |
| H6 | C6 | C7 | H7 | 67.5° | 61.9° |
| C9 | C8 | H81 | H82 | 119.0° | 115.6° |
| C8 | C9 | C11 | C10 | 179.8° | 180.0° |
| C8 | C9 | C11 | C13 | 179.4° | 180.0° |
| C8 | C9 | C11 | H11 | 0.6° | 0.0° |
| C8 | C9 | C10 | C12 | 179.4° | 180.0° |
| C8 | C9 | C10 | H10 | 0.6° | 0.0° |
| H81 | C8 | C9 | C11 | 39.2° | 145.5° |
| H81 | C8 | C9 | C10 | 141.0° | 34.6° |
| H82 | C8 | C9 | C11 | 160.2° | 31.7° |
| H82 | C8 | C9 | C10 | 20.0° | 148.3° |
| C9 | C11 | C13 | H11 | 180.0° | 180.0° |
| C9 | C11 | C13 | C14 | 0.1° | 0.0° |
| C9 | C11 | C13 | H13 | 179.8° | 180.0° |
| C11 | C9 | C10 | C12 | 0.4° | 0.0° |
| C11 | C9 | C10 | H10 | 179.6° | 180.0° |
| C10 | C9 | C11 | C13 | 0.4° | 0.0° |
| C10 | C9 | C11 | H11 | 179.6° | 179.9° |
| C9 | C10 | C12 | C14 | 0.2° | 0.0° |
| C9 | C10 | C12 | H10 | 180.0° | 179.9° |
| C9 | C10 | C12 | H12 | 179.9° | 179.9° |
| C11 | C13 | C14 | H13 | 180.0° | 180.0° |
| C11 | C13 | C14 | C12 | 0.1° | 0.0° |
| H11 | C11 | C13 | C14 | 179.9° | 180.0° |
| H11 | C11 | C13 | H13 | 0.1° | 0.0° |
| C13 | C14 | C12 | C10 | 0.1° | 0.0° |
| C13 | C14 | C12 | H12 | 179.9° | 179.9° |
| H13 | C13 | C14 | C12 | 179.9° | 180.0° |
| C14 | C12 | C10 | H12 | 180.0° | 179.9° |
| C14 | C12 | C10 | H10 | 179.8° | 179.9° |
| P | C15 | H151 | H152 | 120.3° | 120.7° |
| C15 | P | O1 | O3 | 120.8° | 109.3° |
| C15 | P | O1 | O2 | 120.0° | 126.1° |
| C15 | P | O3 | O2 | 119.7° | 126.0° |
| C15 | P | O3 | C18 | 145.5° | 60.0° |
| C15 | P | O1 | C16 | 59.5° | 60.0° |
| H151 | C15 | P | O1 | 60.3° | 53.7° |
| H151 | C15 | P | O3 | 179.9° | 53.8° |
| H151 | C15 | P | O2 | 60.0° | 180.0° |
| H152 | C15 | P | O1 | 179.9° | 175.0° |
| H152 | C15 | P | O3 | 60.4° | 67.5° |
| H152 | C15 | P | O2 | 59.7° | 58.7° |
| O1 | P | O3 | O2 | 119.1° | 124.7° |
| O1 | P | O3 | C18 | 24.3° | 169.3° |
| P | O1 | C16 | C17 | 179.5° | 180.0° |
| P | O1 | C16 | H161 | 60.5° | 59.4° |
| P | O1 | C16 | H162 | 59.0° | 59.4° |
| P | O3 | C18 | C19 | 179.9° | 180.0° |
| P | O3 | C18 | H181 | 59.9° | 59.4° |
| P | O3 | C18 | H182 | 59.9° | 59.4° |
| O3 | P | O1 | C16 | 179.7° | 49.2° |
| O2 | P | O3 | C18 | 94.8° | 66.0° |
| O2 | P | O1 | C16 | 60.5° | 173.9° |
| O3 | C18 | C19 | H181 | 120.0° | 119.5° |
| O3 | C18 | C19 | H182 | 120.2° | 119.5° |
| O3 | C18 | H181 | H182 | 120.2° | 118.6° |
| O3 | C18 | C19 | H191 | 155.6° | 179.9° |
| O3 | C18 | C19 | H192 | 35.6° | 59.1° |
| O3 | C18 | C19 | H193 | 84.4° | 59.1° |
| C19 | C18 | H181 | H182 | 120.2° | 121.8° |
| C18 | C19 | H191 | H192 | 120.0° | 122.0° |
| C18 | C19 | H191 | H193 | 120.0° | 121.9° |
| C18 | C19 | H192 | H193 | 120.0° | 120.5° |
| H181 | C18 | C19 | H191 | 35.6° | 60.4° |
| H181 | C18 | C19 | H192 | 84.4° | 178.6° |
| H181 | C18 | C19 | H193 | 155.6° | 60.4° |
| H182 | C18 | C19 | H191 | 84.2° | 60.5° |
| H182 | C18 | C19 | H192 | 155.8° | 60.4° |
| H182 | C18 | C19 | H193 | 35.8° | 178.6° |
| H191 | C19 | H192 | H193 | 120.0° | 117.4° |
| O1 | C16 | C17 | H161 | 120.0° | 119.5° |
| O1 | C16 | C17 | H162 | 120.5° | 119.6° |
| O1 | C16 | H161 | H162 | 120.5° | 118.6° |
| O1 | C16 | C17 | H171 | 111.3° | 179.9° |
| O1 | C16 | C17 | H172 | 8.8° | 59.2° |
| O1 | C16 | C17 | H173 | 128.8° | 59.1° |
| C17 | C16 | H161 | H162 | 120.5° | 121.8° |
| C16 | C17 | H171 | H172 | 120.0° | 121.9° |
| C16 | C17 | H171 | H173 | 120.0° | 121.9° |
| C16 | C17 | H172 | H173 | 120.0° | 120.5° |
| H161 | C16 | C17 | H171 | 8.7° | 60.4° |
| H161 | C16 | C17 | H172 | 128.8° | 178.7° |
| H161 | C16 | C17 | H173 | 111.2° | 60.4° |
| H162 | C16 | C17 | H171 | 128.2° | 60.5° |
| H162 | C16 | C17 | H172 | 111.7° | 60.4° |
| H162 | C16 | C17 | H173 | 8.3° | 178.7° |
| H171 | C17 | H172 | H173 | 119.9° | 117.4° |
| H12 | C12 | C10 | H10 | 0.2° | 0.1° |
| C20 | C7 | O8 | H7 | 118.8° | 118.6° |
| C20 | C7 | O8 | HO8 | 106.0° | 157.2° |
| C7 | C20 | N1 | H201 | 120.0° | 121.6° |
| C7 | C20 | N1 | H202 | 118.6° | 121.0° |
| C7 | C20 | H201 | H202 | 118.6° | 123.0° |
| C7 | C20 | N1 | S | 112.8° | 88.4° |
| C7 | C20 | N1 | C21 | 104.2° | 130.2° |
| O8 | C7 | C20 | N1 | 177.8° | 57.8° |
| O8 | C7 | C20 | H201 | 57.8° | 61.4° |
| O8 | C7 | C20 | H202 | 63.7° | 176.8° |
| H7 | C7 | O8 | HO8 | 12.9° | 38.6° |
| H7 | C7 | C20 | N1 | 54.7° | 59.5° |
| H7 | C7 | C20 | H201 | 65.3° | 178.7° |
| H7 | C7 | C20 | H202 | 173.3° | 59.5° |
| N1 | C20 | H201 | H202 | 118.6° | 116.5° |
| C20 | N1 | S | C21 | 144.0° | 139.3° |
| C20 | N1 | C21 | C22 | 84.9° | 70.7° |
| C20 | N1 | C21 | H211 | 155.1° | 51.5° |
| C20 | N1 | C21 | H212 | 32.1° | 168.0° |
| C20 | N1 | S | O9 | 33.2° | 167.0° |
| C20 | N1 | S | C23 | 84.9° | 79.3° |
| C20 | N1 | S | O10 | 160.3° | 34.3° |
| H201 | C20 | N1 | S | 127.2° | 150.0° |
| H201 | C20 | N1 | C21 | 15.8° | 8.6° |
| H202 | C20 | N1 | S | 5.8° | 32.6° |
| H202 | C20 | N1 | C21 | 137.2° | 108.8° |
| S | N1 | C21 | C22 | 130.8° | 147.7° |
| S | N1 | C21 | H211 | 10.8° | 90.0° |
| S | N1 | C21 | H212 | 112.1° | 26.4° |
| N1 | S | O9 | C23 | 116.2° | 110.6° |
| N1 | S | O9 | O10 | 122.4° | 127.2° |
| N1 | S | C23 | O10 | 115.0° | 115.1° |
| N1 | S | C23 | C24 | 88.2° | 90.1° |
| N1 | S | C23 | C28 | 91.9° | 90.0° |
| N1 | C21 | C22 | H211 | 120.0° | 121.0° |
| N1 | C21 | C22 | H212 | 117.0° | 120.2° |
| N1 | C21 | H211 | H212 | 117.3° | 116.8° |
| N1 | C21 | C22 | C29 | 2.2° | 175.8° |
| N1 | C21 | C22 | C30 | 121.5° | 59.0° |
| N1 | C21 | C22 | H22 | 117.4° | 58.4° |
| C21 | N1 | S | O9 | 177.3° | 53.7° |
| C21 | N1 | S | C23 | 59.1° | 60.0° |
| C21 | N1 | S | O10 | 55.7° | 173.6° |
| C22 | C21 | H211 | H212 | 117.4° | 120.2° |
| C21 | C22 | C29 | C30 | 120.1° | 126.2° |
| C21 | C22 | C29 | H22 | 118.7° | 117.1° |
| C21 | C22 | C30 | H22 | 118.7° | 117.2° |
| C21 | C22 | C30 | H301 | 27.5° | 66.9° |
| C21 | C22 | C30 | H302 | 92.5° | 173.2° |
| C21 | C22 | C30 | H303 | 147.5° | 53.9° |
| C21 | C22 | C29 | H291 | 154.7° | 65.8° |
| C21 | C22 | C29 | H292 | 34.8° | 174.2° |
| C21 | C22 | C29 | H293 | 85.2° | 54.9° |
| H211 | C21 | C22 | C29 | 117.8° | 54.7° |
| H211 | C21 | C22 | C30 | 1.5° | 179.9° |
| H211 | C21 | C22 | H22 | 122.7° | 62.6° |
| H212 | C21 | C22 | C29 | 119.2° | 64.0° |
| H212 | C21 | C22 | C30 | 121.5° | 61.2° |
| H212 | C21 | C22 | H22 | 0.3° | 178.6° |
| C29 | C22 | C30 | H22 | 119.6° | 116.8° |
| C29 | C22 | C30 | H301 | 94.3° | 59.1° |
| C29 | C22 | C30 | H302 | 145.8° | 60.8° |
| C29 | C22 | C30 | H303 | 25.7° | 179.9° |
| C22 | C29 | H291 | H292 | 120.0° | 121.6° |
| C22 | C29 | H291 | H293 | 120.0° | 122.2° |
| C22 | C29 | H292 | H293 | 120.0° | 121.2° |
| C22 | C30 | H301 | H302 | 120.0° | 121.6° |
| C22 | C30 | H301 | H303 | 120.0° | 122.3° |
| C22 | C30 | H302 | H303 | 120.0° | 121.2° |
| C30 | C22 | C29 | H291 | 85.1° | 60.4° |
| C30 | C22 | C29 | H292 | 154.9° | 59.6° |
| C30 | C22 | C29 | H293 | 34.9° | 178.9° |
| H22 | C22 | C30 | H301 | 146.2° | 175.9° |
| H22 | C22 | C30 | H302 | 26.2° | 56.0° |
| H22 | C22 | C30 | H303 | 93.9° | 63.3° |
| H22 | C22 | C29 | H291 | 36.1° | 177.1° |
| H22 | C22 | C29 | H292 | 83.9° | 57.1° |
| H22 | C22 | C29 | H293 | 156.1° | 62.2° |
| H301 | C30 | H302 | H303 | 120.0° | 116.4° |
| H291 | C29 | H292 | H293 | 120.0° | 116.4° |
| O9 | S | C23 | O10 | 126.2° | 129.5° |
| O9 | S | C23 | C24 | 30.6° | 25.3° |
| O9 | S | C23 | C28 | 149.3° | 154.6° |
| S | C23 | C24 | C28 | 179.8° | 179.9° |
| S | C23 | C28 | C27 | 179.8° | 180.0° |
| S | C23 | C28 | H28 | 0.2° | 0.1° |
| S | C23 | C24 | C25 | 179.8° | 179.9° |
| S | C23 | C24 | H24 | 0.2° | 0.0° |
| O10 | S | C23 | C24 | 156.8° | 154.8° |
| O10 | S | C23 | C28 | 23.1° | 25.1° |
| C24 | C23 | C28 | C27 | 0.4° | 0.0° |
| C24 | C23 | C28 | H28 | 179.6° | 179.9° |
| C23 | C24 | C25 | C26 | 0.3° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | H25 | 179.7° | 180.0° |
| C23 | C28 | C27 | H28 | 180.0° | 179.9° |
| C23 | C28 | C27 | C26 | 0.3° | 0.0° |
| C23 | C28 | C27 | H27 | 179.7° | 180.0° |
| C28 | C23 | C24 | C25 | 0.4° | 0.0° |
| C28 | C23 | C24 | H24 | 179.6° | 180.0° |
| C28 | C27 | C26 | H27 | 180.0° | 180.0° |
| C28 | C27 | C26 | O5 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 0.1° | 0.0° |
| H28 | C28 | C27 | C26 | 179.8° | 179.9° |
| H28 | C28 | C27 | H27 | 0.3° | 0.1° |
| C27 | C26 | O5 | C25 | 179.8° | 179.9° |
| C27 | C26 | O5 | C31 | 8.1° | 0.0° |
| C27 | C26 | C25 | C24 | 0.2° | 0.0° |
| C27 | C26 | C25 | H25 | 179.9° | 180.0° |
| H27 | C27 | C26 | O5 | 0.0° | 0.0° |
| H27 | C27 | C26 | C25 | 179.8° | 180.0° |
| C26 | O5 | C31 | H311 | 115.7° | 2.9° |
| C26 | O5 | C31 | H312 | 124.3° | 123.7° |
| C26 | O5 | C31 | H313 | 4.3° | 116.6° |
| O5 | C26 | C25 | C24 | 180.0° | 180.0° |
| O5 | C26 | C25 | H25 | 0.0° | 0.1° |
| C25 | C26 | O5 | C31 | 171.7° | 180.0° |
| C26 | C25 | C24 | H25 | 180.0° | 179.9° |
| C26 | C25 | C24 | H24 | 179.7° | 180.0° |
| O5 | C31 | H311 | H312 | 120.0° | 120.4° |
| O5 | C31 | H311 | H313 | 120.0° | 119.3° |
| O5 | C31 | H312 | H313 | 120.0° | 119.4° |
| H311 | C31 | H312 | H313 | 120.0° | 120.2° |
| H25 | C25 | C24 | H24 | 0.2° | 0.1° |
| O7 | C4 | O6 | C5 | 0.7° | 0.0° |
| C4 | O6 | C5 | C3 | 136.2° | 178.4° |
| C4 | O6 | C5 | H5 | 9.7° | 60.0° |
| O6 | C5 | C3 | H5 | 119.3° | 121.1° |
| O6 | C5 | C3 | O4 | 75.1° | 154.0° |
| O6 | C5 | C3 | H31 | 164.8° | 86.4° |
| O6 | C5 | C3 | H32A | 48.0° | 35.0° |
| C5 | C3 | O4 | H31 | 120.0° | 121.4° |
| C5 | C3 | O4 | H32A | 123.1° | 121.4° |
| C5 | C3 | H31 | H32A | 123.7° | 124.1° |
| C5 | C3 | O4 | C32 | 46.3° | 18.4° |
| H5 | C5 | C3 | O4 | 165.6° | 84.9° |
| H5 | C5 | C3 | H31 | 45.5° | 34.7° |
| H5 | C5 | C3 | H32A | 71.3° | 156.1° |
| O4 | C3 | H31 | H32A | 123.7° | 118.0° |
| C3 | O4 | C32 | O11 | 144.6° | 120.9° |
| C3 | O4 | C32 | H32 | 94.7° | 118.8° |
| H31 | C3 | O4 | C32 | 73.7° | 139.7° |
| H32A | C3 | O4 | C32 | 169.4° | 103.1° |
| O4 | C32 | O11 | H32 | 121.0° | 119.7° |
| O4 | C32 | O11 | C2 | 89.8° | 117.8° |
| C32 | O11 | C2 | C1 | 41.7° | 21.9° |
| C32 | O11 | C2 | H21 | 78.2° | 144.1° |
| C32 | O11 | C2 | H22A | 164.7° | 97.5° |
| H32 | C32 | O11 | C2 | 149.2° | 122.5° |
| O11 | C2 | C1 | H21 | 120.0° | 120.3° |
| O11 | C2 | C1 | H22A | 123.0° | 117.3° |
| O11 | C2 | H21 | H22A | 123.5° | 117.9° |
| O11 | C2 | C1 | H11A | 78.7° | 156.4° |
| O11 | C2 | C1 | H12A | 163.5° | 83.5° |
| C1 | C2 | H21 | H22A | 123.4° | 123.9° |
| C2 | C1 | H11A | H12A | 122.5° | 121.1° |
| H21 | C2 | C1 | H11A | 161.3° | 83.3° |
| H21 | C2 | C1 | H12A | 43.5° | 36.8° |
| H22A | C2 | C1 | H11A | 44.3° | 39.2° |
| H22A | C2 | C1 | H12A | 73.5° | 159.3° |
