A1APF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.46Å | 1.46Å | |
| N | C1 | sing | 1.35Å | 1.34Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| O | C9 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C10 | C14 | sing | 1.54Å | 1.55Å | |
| C10 | N4 | sing | 1.46Å | 1.46Å | |
| C11 | C12 | sing | 1.54Å | 1.52Å | |
| C12 | C13 | sing | 1.55Å | 1.52Å | |
| C13 | C14 | sing | 1.55Å | 1.53Å | |
| C14 | O1 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C15 | O1 | sing | 1.43Å | 1.42Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C22 | sing | 1.48Å | 1.48Å | |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C4 | sing | 1.49Å | 1.48Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C28 | sing | 1.51Å | 1.53Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.53Å | 1.48Å | |
| C28 | C30 | sing | 1.53Å | 1.50Å | |
| C28 | N5 | sing | 1.47Å | 1.55Å | |
| C3 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C31 | N5 | sing | 1.47Å | 1.50Å | |
| C32 | N6 | sing | 1.47Å | 1.50Å | |
| C33 | C34 | sing | 1.51Å | 1.47Å | |
| C33 | N6 | sing | 1.47Å | 1.51Å | |
| C34 | O2 | doub | 1.21Å | 1.19Å | |
| C35 | C36 | sing | 1.53Å | 1.52Å | |
| C35 | N6 | sing | 1.47Å | 1.51Å | |
| C36 | N5 | sing | 1.47Å | 1.51Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | N3 | sing | 1.38Å | 1.34Å | |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C9 | sing | 1.48Å | 1.50Å | |
| C9 | N4 | sing | 1.35Å | 1.34Å | |
| N3 | H33 | sing | 0.97Å | 1.00Å | |
| N3 | H32 | sing | 0.97Å | 1.00Å | |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| N4 | H41 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 127.8° | 125.9° |
| C | N | N1 | 120.0° | 125.9° |
| N | C | HC3 | 109.5° | 109.5° |
| N | C | HC1 | 109.5° | 109.4° |
| N | C | HC2 | 109.4° | 109.5° |
| C1 | N | N1 | 112.1° | 108.2° |
| N | C1 | C2 | 107.5° | 107.6° |
| N | C1 | H11 | 126.2° | 126.2° |
| N | N1 | C3 | 104.4° | 108.5° |
| O | C9 | C7 | 120.2° | 120.0° |
| O | C9 | N4 | 121.8° | 120.0° |
| C1 | C2 | C3 | 103.7° | 107.6° |
| C1 | C2 | C4 | 128.1° | 126.2° |
| C2 | C1 | H11 | 126.2° | 126.2° |
| C11 | C10 | C14 | 107.0° | 106.6° |
| C11 | C10 | N4 | 113.8° | 110.1° |
| C10 | C11 | C12 | 105.0° | 106.6° |
| C11 | C10 | H101 | 107.9° | 110.0° |
| C10 | C11 | H111 | 110.6° | 110.0° |
| C10 | C11 | H112 | 110.6° | 110.0° |
| C14 | C10 | N4 | 111.4° | 110.0° |
| C10 | C14 | C13 | 104.5° | 104.2° |
| C10 | C14 | O1 | 109.4° | 110.5° |
| C14 | C10 | H101 | 107.7° | 110.0° |
| C10 | C14 | H141 | 109.9° | 110.5° |
| C10 | N4 | C9 | 121.9° | 120.0° |
| N4 | C10 | H101 | 108.8° | 110.0° |
| C10 | N4 | H41 | 119.1° | 120.0° |
| C11 | C12 | C13 | 105.7° | 104.2° |
| C12 | C11 | H111 | 110.5° | 110.0° |
| C12 | C11 | H112 | 110.6° | 110.0° |
| C11 | C12 | H121 | 110.4° | 110.5° |
| C11 | C12 | H122 | 110.4° | 110.5° |
| C12 | C13 | C14 | 103.2° | 102.8° |
| C12 | C13 | H131 | 111.0° | 110.7° |
| C12 | C13 | H132 | 111.0° | 110.9° |
| C13 | C12 | H121 | 110.4° | 110.5° |
| C13 | C12 | H122 | 110.4° | 110.5° |
| C13 | C14 | O1 | 111.2° | 110.5° |
| C14 | C13 | H131 | 111.0° | 110.8° |
| C14 | C13 | H132 | 111.0° | 110.8° |
| C13 | C14 | H141 | 110.1° | 110.5° |
| C14 | O1 | C15 | 114.1° | 114.0° |
| O1 | C14 | H141 | 111.5° | 110.6° |
| C16 | C15 | O1 | 107.8° | 109.5° |
| C15 | C16 | C17 | 120.8° | 119.9° |
| C15 | C16 | C21 | 120.7° | 119.9° |
| C16 | C15 | H151 | 109.9° | 109.4° |
| C16 | C15 | H152 | 109.9° | 109.5° |
| O1 | C15 | H151 | 109.9° | 109.5° |
| O1 | C15 | H152 | 109.9° | 109.5° |
| C17 | C16 | C21 | 118.4° | 120.2° |
| C16 | C17 | C18 | 120.8° | 120.1° |
| C16 | C17 | H171 | 119.6° | 119.9° |
| C16 | C21 | C20 | 120.9° | 120.2° |
| C16 | C21 | H211 | 119.6° | 119.9° |
| C17 | C18 | C19 | 120.9° | 119.9° |
| C18 | C17 | H171 | 119.6° | 119.9° |
| C17 | C18 | H181 | 119.6° | 120.1° |
| C18 | C19 | C20 | 118.0° | 119.8° |
| C18 | C19 | C22 | 121.3° | 120.1° |
| C19 | C18 | H181 | 119.5° | 120.0° |
| C20 | C19 | C22 | 120.7° | 120.1° |
| C19 | C20 | C21 | 121.0° | 119.8° |
| C19 | C20 | H201 | 119.5° | 120.1° |
| C19 | C22 | C23 | 121.2° | 120.1° |
| C19 | C22 | C27 | 120.8° | 120.1° |
| C3 | C2 | C4 | 128.2° | 126.3° |
| C2 | C3 | N1 | 112.2° | 108.1° |
| C2 | C3 | H31 | 123.9° | 125.9° |
| C2 | C4 | C5 | 120.6° | 120.4° |
| C2 | C4 | C8 | 121.0° | 120.3° |
| C21 | C20 | H201 | 119.5° | 120.1° |
| C20 | C21 | H211 | 119.5° | 119.9° |
| C23 | C22 | C27 | 117.9° | 119.7° |
| C22 | C23 | C24 | 121.0° | 119.9° |
| C22 | C23 | H231 | 119.5° | 120.1° |
| C22 | C27 | C26 | 121.1° | 119.9° |
| C22 | C27 | H271 | 119.4° | 120.0° |
| C23 | C24 | C25 | 121.0° | 120.1° |
| C23 | C24 | H241 | 119.5° | 120.0° |
| C24 | C23 | H231 | 119.5° | 120.0° |
| C24 | C25 | C26 | 118.0° | 120.2° |
| C24 | C25 | C28 | 120.7° | 119.9° |
| C25 | C24 | H241 | 119.5° | 119.9° |
| C26 | C25 | C28 | 121.3° | 119.8° |
| C25 | C26 | C27 | 121.0° | 120.1° |
| C25 | C26 | H261 | 119.5° | 119.9° |
| C25 | C28 | C29 | 104.2° | 109.5° |
| C25 | C28 | C30 | 114.9° | 109.5° |
| C25 | C28 | N5 | 106.9° | 109.4° |
| C27 | C26 | H261 | 119.5° | 119.9° |
| C26 | C27 | H271 | 119.5° | 120.1° |
| C29 | C28 | C30 | 111.4° | 109.5° |
| C29 | C28 | N5 | 110.5° | 109.4° |
| C28 | C29 | H292 | 109.5° | 109.4° |
| C28 | C29 | H293 | 109.4° | 109.5° |
| C28 | C29 | H291 | 109.5° | 109.5° |
| C30 | C28 | N5 | 108.8° | 109.5° |
| C28 | C30 | H302 | 109.5° | 109.5° |
| C28 | C30 | H301 | 109.5° | 109.4° |
| C28 | C30 | H303 | 109.5° | 109.5° |
| C28 | N5 | C31 | 115.1° | 111.0° |
| C28 | N5 | C36 | 114.6° | 111.0° |
| N1 | C3 | H31 | 123.9° | 125.9° |
| C32 | C31 | N5 | 110.6° | 109.3° |
| C31 | C32 | N6 | 108.8° | 109.4° |
| C32 | C31 | H312 | 109.2° | 109.5° |
| C32 | C31 | H311 | 109.2° | 109.5° |
| C31 | C32 | H321 | 109.7° | 109.5° |
| C31 | C32 | H322 | 109.6° | 109.5° |
| C31 | N5 | C36 | 112.2° | 110.9° |
| N5 | C31 | H312 | 109.2° | 109.5° |
| N5 | C31 | H311 | 109.2° | 109.5° |
| C32 | N6 | C33 | 110.4° | 111.0° |
| C32 | N6 | C35 | 111.0° | 110.9° |
| N6 | C32 | H321 | 109.6° | 109.5° |
| N6 | C32 | H322 | 109.6° | 109.5° |
| C34 | C33 | N6 | 113.9° | 109.5° |
| C33 | C34 | O2 | 125.1° | 120.0° |
| C34 | C33 | H332 | 108.3° | 109.4° |
| C34 | C33 | H331 | 108.4° | 109.5° |
| C33 | C34 | H341 | 117.5° | 120.0° |
| C33 | N6 | C35 | 112.2° | 111.0° |
| N6 | C33 | H332 | 108.3° | 109.4° |
| N6 | C33 | H331 | 108.3° | 109.5° |
| O2 | C34 | H341 | 117.4° | 120.0° |
| C36 | C35 | N6 | 109.4° | 109.3° |
| C35 | C36 | N5 | 110.9° | 109.4° |
| C36 | C35 | H352 | 109.5° | 109.5° |
| C36 | C35 | H351 | 109.5° | 109.5° |
| C35 | C36 | H361 | 109.1° | 109.5° |
| C35 | C36 | H362 | 109.1° | 109.5° |
| N6 | C35 | H352 | 109.5° | 109.5° |
| N6 | C35 | H351 | 109.5° | 109.5° |
| N5 | C36 | H361 | 109.1° | 109.5° |
| N5 | C36 | H362 | 109.1° | 109.5° |
| C5 | C4 | C8 | 118.2° | 119.3° |
| C4 | C5 | N2 | 123.9° | 121.1° |
| C4 | C5 | H51 | 118.1° | 119.5° |
| C4 | C8 | C7 | 119.1° | 118.3° |
| C4 | C8 | H81 | 120.4° | 120.9° |
| C5 | N2 | C6 | 119.0° | 121.9° |
| N2 | C5 | H51 | 118.0° | 119.5° |
| C7 | C6 | N2 | 120.6° | 120.6° |
| C7 | C6 | N3 | 121.9° | 119.7° |
| C6 | C7 | C8 | 119.2° | 118.9° |
| C6 | C7 | C9 | 120.8° | 120.6° |
| N2 | C6 | N3 | 117.5° | 119.7° |
| C6 | N3 | H33 | 109.5° | 120.0° |
| C6 | N3 | H32 | 109.5° | 120.0° |
| C8 | C7 | C9 | 120.0° | 120.5° |
| C7 | C8 | H81 | 120.5° | 120.8° |
| C7 | C9 | N4 | 118.0° | 120.0° |
| C9 | N4 | H41 | 119.0° | 120.1° |
| H33 | N3 | H32 | 109.5° | 120.0° |
| H131 | C13 | H132 | 109.4° | 110.6° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| HC3 | C | HC1 | 109.5° | 109.4° |
| HC3 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 110.1° |
| H121 | C12 | H122 | 109.4° | 110.6° |
| H292 | C29 | H293 | 109.5° | 109.5° |
| H292 | C29 | H291 | 109.5° | 109.5° |
| H293 | C29 | H291 | 109.5° | 109.5° |
| H302 | C30 | H301 | 109.5° | 109.5° |
| H302 | C30 | H303 | 109.5° | 109.5° |
| H301 | C30 | H303 | 109.5° | 109.4° |
| H312 | C31 | H311 | 109.5° | 109.5° |
| H321 | C32 | H322 | 109.5° | 109.5° |
| H332 | C33 | H331 | 109.5° | 109.5° |
| H352 | C35 | H351 | 109.5° | 109.5° |
| H361 | C36 | H362 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | N1 | 177.0° | 179.9° |
| C | N | C1 | C2 | 176.8° | 180.0° |
| C | N | N1 | C3 | 177.1° | 179.9° |
| N | C | HC3 | HC1 | 120.0° | 120.0° |
| N | C | HC3 | HC2 | 120.0° | 120.0° |
| N | C | HC1 | HC2 | 119.9° | 120.0° |
| C | N | C1 | H11 | 3.2° | 0.1° |
| N | C1 | C2 | H11 | 180.0° | 180.0° |
| N | C1 | C2 | C3 | 0.1° | 0.0° |
| N | C1 | C2 | C4 | 179.5° | 180.0° |
| C1 | N | N1 | C3 | 0.2° | 0.0° |
| C1 | N | C | HC3 | 176.8° | 90.0° |
| C1 | N | C | HC1 | 63.2° | 150.0° |
| C1 | N | C | HC2 | 56.8° | 30.1° |
| N1 | N | C1 | C2 | 0.2° | 0.0° |
| N | N1 | C3 | C2 | 0.1° | 0.0° |
| N1 | N | C | HC3 | 0.0° | 89.9° |
| N1 | N | C | HC1 | 120.0° | 30.0° |
| N1 | N | C | HC2 | 120.0° | 150.0° |
| N1 | N | C1 | H11 | 179.8° | 180.0° |
| N | N1 | C3 | H31 | 179.8° | 179.9° |
| O | C9 | N4 | C10 | 8.7° | 0.1° |
| O | C9 | C7 | C6 | 35.9° | 5.4° |
| O | C9 | C7 | C8 | 145.7° | 174.7° |
| O | C9 | C7 | N4 | 177.3° | 180.0° |
| O | C9 | N4 | H41 | 171.3° | 180.0° |
| C1 | C2 | C3 | C4 | 179.4° | 180.0° |
| C1 | C2 | C3 | N1 | 0.0° | 0.0° |
| C1 | C2 | C4 | C5 | 168.8° | 0.0° |
| C1 | C2 | C4 | C8 | 17.3° | 179.7° |
| C1 | C2 | C3 | H31 | 179.9° | 179.9° |
| C11 | C10 | C14 | N4 | 125.0° | 119.3° |
| C11 | C10 | C14 | H101 | 115.8° | 119.3° |
| C11 | C10 | N4 | H101 | 120.3° | 121.4° |
| C10 | C11 | C12 | H111 | 119.3° | 119.3° |
| C10 | C11 | C12 | H112 | 119.3° | 119.3° |
| C10 | C11 | C12 | C13 | 26.9° | 23.6° |
| C11 | C10 | C14 | C13 | 18.2° | 23.6° |
| C11 | C10 | C14 | O1 | 101.0° | 142.2° |
| C11 | C10 | N4 | C9 | 156.2° | 86.4° |
| C10 | C11 | H111 | H112 | 122.1° | 121.4° |
| C10 | C11 | C12 | H121 | 92.5° | 95.0° |
| C10 | C11 | C12 | H122 | 146.3° | 142.3° |
| C11 | C10 | C14 | H141 | 136.3° | 95.0° |
| C11 | C10 | N4 | H41 | 23.8° | 93.5° |
| C14 | C10 | N4 | H101 | 118.6° | 121.4° |
| C14 | C10 | C11 | C12 | 5.2° | 0.0° |
| C10 | C14 | C13 | C12 | 34.3° | 37.9° |
| C10 | C14 | C13 | O1 | 117.9° | 118.7° |
| C10 | C14 | C13 | H141 | 117.9° | 118.6° |
| C10 | C14 | O1 | H141 | 121.7° | 122.6° |
| C10 | C14 | O1 | C15 | 79.7° | 150.0° |
| C14 | C10 | N4 | C9 | 82.7° | 156.4° |
| C10 | C14 | C13 | H131 | 153.4° | 80.4° |
| C10 | C14 | C13 | H132 | 84.7° | 156.4° |
| C14 | C10 | C11 | H111 | 124.4° | 119.2° |
| C14 | C10 | C11 | H112 | 114.1° | 119.3° |
| C14 | C10 | N4 | H41 | 97.3° | 23.7° |
| N4 | C10 | C11 | C12 | 128.7° | 119.3° |
| N4 | C10 | C14 | C13 | 106.8° | 142.9° |
| N4 | C10 | C14 | O1 | 134.0° | 98.4° |
| C10 | N4 | C9 | C7 | 174.1° | 180.0° |
| C10 | N4 | C9 | H41 | 180.0° | 179.9° |
| N4 | C10 | C11 | H111 | 112.1° | 121.4° |
| N4 | C10 | C11 | H112 | 9.4° | 0.0° |
| N4 | C10 | C14 | H141 | 11.3° | 24.3° |
| C11 | C12 | C13 | H121 | 119.4° | 118.6° |
| C11 | C12 | C13 | H122 | 119.4° | 118.6° |
| C11 | C12 | C13 | C14 | 38.4° | 37.9° |
| C12 | C11 | C10 | H101 | 110.5° | 119.3° |
| C11 | C12 | C13 | H131 | 157.4° | 80.4° |
| C11 | C12 | C13 | H132 | 80.6° | 156.3° |
| C12 | C11 | H111 | H112 | 122.1° | 121.4° |
| C11 | C12 | H121 | H122 | 121.7° | 122.6° |
| C12 | C13 | C14 | H131 | 119.0° | 118.3° |
| C12 | C13 | C14 | H132 | 119.0° | 118.5° |
| C12 | C13 | C14 | O1 | 83.6° | 156.6° |
| C12 | C13 | H131 | H132 | 122.9° | 123.4° |
| C13 | C12 | C11 | H111 | 146.2° | 95.7° |
| C13 | C12 | C11 | H112 | 92.4° | 142.9° |
| C13 | C12 | H121 | H122 | 121.7° | 122.7° |
| C12 | C13 | C14 | H141 | 152.3° | 80.7° |
| C13 | C14 | O1 | H141 | 123.3° | 122.6° |
| C13 | C14 | O1 | C15 | 165.4° | 95.2° |
| C13 | C14 | C10 | H101 | 133.9° | 95.7° |
| C14 | C13 | H131 | H132 | 122.9° | 123.2° |
| C14 | C13 | C12 | H121 | 81.0° | 80.7° |
| C14 | C13 | C12 | H122 | 157.8° | 156.6° |
| C14 | O1 | C15 | C16 | 168.2° | 180.0° |
| O1 | C14 | C10 | H101 | 14.7° | 23.0° |
| O1 | C14 | C13 | H131 | 35.4° | 38.3° |
| O1 | C14 | C13 | H132 | 157.4° | 84.9° |
| C14 | O1 | C15 | H151 | 48.4° | 60.0° |
| C14 | O1 | C15 | H152 | 72.1° | 60.0° |
| C16 | C15 | O1 | H151 | 119.7° | 120.0° |
| C16 | C15 | O1 | H152 | 119.8° | 120.0° |
| C15 | C16 | C17 | C21 | 179.7° | 180.0° |
| C15 | C16 | C17 | C18 | 179.4° | 180.0° |
| C15 | C16 | C21 | C20 | 179.3° | 179.5° |
| C16 | C15 | H151 | H152 | 120.8° | 120.0° |
| C15 | C16 | C17 | H171 | 0.6° | 0.2° |
| C15 | C16 | C21 | H211 | 0.7° | 0.5° |
| O1 | C15 | C16 | C17 | 56.0° | 90.0° |
| O1 | C15 | C16 | C21 | 124.4° | 90.0° |
| O1 | C15 | H151 | H152 | 120.7° | 120.0° |
| C15 | O1 | C14 | H141 | 42.0° | 27.3° |
| C16 | C17 | C18 | H171 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 0.0° | 0.2° |
| C17 | C16 | C21 | C20 | 0.4° | 0.5° |
| C17 | C16 | C15 | H151 | 63.8° | 150.0° |
| C17 | C16 | C15 | H152 | 175.7° | 30.1° |
| C17 | C16 | C21 | H211 | 179.6° | 179.4° |
| C16 | C17 | C18 | H181 | 180.0° | 179.7° |
| C21 | C16 | C17 | C18 | 0.3° | 0.0° |
| C16 | C21 | C20 | C19 | 0.2° | 0.7° |
| C16 | C21 | C20 | H211 | 180.0° | 180.0° |
| C21 | C16 | C15 | H151 | 115.9° | 30.0° |
| C21 | C16 | C15 | H152 | 4.6° | 150.0° |
| C21 | C16 | C17 | H171 | 179.7° | 179.8° |
| C16 | C21 | C20 | H201 | 179.8° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | C22 | 176.9° | 180.0° |
| C18 | C19 | C20 | C22 | 177.1° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.5° |
| C18 | C19 | C22 | C23 | 15.5° | 180.0° |
| C18 | C19 | C22 | C27 | 163.3° | 0.3° |
| C19 | C18 | C17 | H171 | 180.0° | 180.0° |
| C18 | C19 | C20 | H201 | 179.9° | 179.7° |
| C19 | C20 | C21 | H201 | 180.0° | 179.2° |
| C20 | C19 | C22 | C23 | 167.4° | 0.0° |
| C20 | C19 | C22 | C27 | 13.7° | 179.7° |
| C19 | C20 | C21 | H211 | 179.8° | 179.2° |
| C20 | C19 | C18 | H181 | 179.8° | 180.0° |
| C22 | C19 | C20 | C21 | 177.1° | 179.5° |
| C19 | C22 | C23 | C27 | 178.9° | 179.7° |
| C19 | C22 | C23 | C24 | 178.9° | 179.7° |
| C19 | C22 | C27 | C26 | 178.9° | 179.7° |
| C22 | C19 | C20 | H201 | 2.9° | 0.3° |
| C22 | C19 | C18 | H181 | 3.1° | 0.0° |
| C19 | C22 | C23 | H231 | 1.1° | 0.2° |
| C19 | C22 | C27 | H271 | 1.2° | 0.3° |
| C2 | C3 | N1 | H31 | 180.0° | 179.9° |
| C3 | C2 | C4 | C5 | 11.9° | 180.0° |
| C3 | C2 | C4 | C8 | 162.0° | 0.4° |
| C3 | C2 | C1 | H11 | 179.9° | 180.0° |
| C4 | C2 | C3 | N1 | 179.4° | 180.0° |
| C2 | C4 | C5 | C8 | 174.0° | 179.7° |
| C2 | C4 | C5 | N2 | 172.7° | 179.8° |
| C2 | C4 | C8 | C7 | 172.5° | 179.7° |
| C2 | C4 | C5 | H51 | 7.3° | 0.3° |
| C2 | C4 | C8 | H81 | 7.5° | 0.3° |
| C4 | C2 | C1 | H11 | 0.5° | 0.0° |
| C4 | C2 | C3 | H31 | 0.6° | 0.1° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C23 | C22 | C27 | C26 | 0.0° | 0.0° |
| C22 | C23 | C24 | H241 | 180.0° | 180.0° |
| C23 | C22 | C27 | H271 | 179.9° | 180.0° |
| C27 | C22 | C23 | C24 | 0.0° | 0.0° |
| C22 | C27 | C26 | C25 | 0.1° | 0.0° |
| C22 | C27 | C26 | H271 | 180.0° | 180.0° |
| C22 | C27 | C26 | H261 | 179.9° | 180.0° |
| C27 | C22 | C23 | H231 | 180.0° | 179.9° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | C28 | 179.2° | 180.0° |
| C24 | C25 | C26 | C28 | 179.1° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C24 | C25 | C28 | C29 | 70.9° | 96.4° |
| C24 | C25 | C28 | C30 | 166.9° | 143.5° |
| C24 | C25 | C28 | N5 | 46.1° | 23.5° |
| C24 | C25 | C26 | H261 | 179.9° | 180.0° |
| C25 | C24 | C23 | H231 | 180.0° | 180.0° |
| C25 | C26 | C27 | H261 | 180.0° | 180.0° |
| C26 | C25 | C28 | C29 | 108.1° | 83.5° |
| C26 | C25 | C28 | C30 | 14.0° | 36.5° |
| C26 | C25 | C28 | N5 | 134.8° | 156.5° |
| C26 | C25 | C24 | H241 | 179.9° | 180.0° |
| C25 | C26 | C27 | H271 | 179.9° | 180.0° |
| C28 | C25 | C26 | C27 | 179.2° | 180.0° |
| C25 | C28 | C29 | C30 | 124.4° | 120.1° |
| C25 | C28 | C29 | N5 | 114.5° | 119.9° |
| C25 | C28 | C30 | N5 | 119.8° | 120.0° |
| C25 | C28 | N5 | C31 | 157.9° | 65.3° |
| C25 | C28 | N5 | C36 | 69.8° | 170.9° |
| C28 | C25 | C24 | H241 | 0.8° | 0.0° |
| C28 | C25 | C26 | H261 | 0.8° | 0.0° |
| C25 | C28 | C29 | H292 | 180.0° | 180.0° |
| C25 | C28 | C29 | H293 | 60.0° | 60.0° |
| C25 | C28 | C29 | H291 | 60.0° | 60.1° |
| C25 | C28 | C30 | H302 | 180.0° | 60.0° |
| C25 | C28 | C30 | H301 | 60.0° | 60.0° |
| C25 | C28 | C30 | H303 | 60.0° | 179.9° |
| C29 | C28 | C30 | N5 | 122.0° | 120.0° |
| C29 | C28 | N5 | C31 | 45.1° | 174.8° |
| C29 | C28 | N5 | C36 | 177.4° | 51.0° |
| C28 | C29 | H292 | H293 | 120.0° | 120.0° |
| C28 | C29 | H292 | H291 | 120.0° | 120.0° |
| C28 | C29 | H293 | H291 | 120.0° | 120.0° |
| C29 | C28 | C30 | H302 | 61.8° | 60.0° |
| C29 | C28 | C30 | H301 | 178.2° | 180.0° |
| C29 | C28 | C30 | H303 | 58.2° | 60.0° |
| C30 | C28 | N5 | C31 | 77.5° | 54.8° |
| C30 | C28 | N5 | C36 | 54.8° | 69.0° |
| C30 | C28 | C29 | H292 | 55.6° | 60.0° |
| C30 | C28 | C29 | H293 | 64.4° | 180.0° |
| C30 | C28 | C29 | H291 | 175.6° | 60.0° |
| C28 | C30 | H302 | H301 | 120.0° | 119.9° |
| C28 | C30 | H302 | H303 | 120.0° | 120.1° |
| C28 | C30 | H301 | H303 | 120.0° | 120.0° |
| C28 | N5 | C31 | C32 | 171.2° | 176.8° |
| C28 | N5 | C31 | C36 | 133.4° | 123.9° |
| C28 | N5 | C36 | C35 | 172.2° | 176.8° |
| N5 | C28 | C29 | H292 | 65.5° | 60.0° |
| N5 | C28 | C29 | H293 | 174.5° | 60.0° |
| N5 | C28 | C29 | H291 | 54.6° | 180.0° |
| N5 | C28 | C30 | H302 | 60.2° | 180.0° |
| N5 | C28 | C30 | H301 | 59.8° | 60.0° |
| N5 | C28 | C30 | H303 | 179.8° | 59.9° |
| C28 | N5 | C31 | H312 | 51.1° | 56.8° |
| C28 | N5 | C31 | H311 | 68.6° | 63.2° |
| C28 | N5 | C36 | H361 | 67.6° | 63.2° |
| C28 | N5 | C36 | H362 | 52.0° | 56.8° |
| C32 | C31 | N5 | H312 | 120.2° | 120.0° |
| C32 | C31 | N5 | H311 | 120.1° | 119.9° |
| C31 | C32 | N6 | H321 | 119.9° | 120.0° |
| C31 | C32 | N6 | H322 | 119.9° | 120.0° |
| C31 | C32 | N6 | C33 | 173.9° | 176.8° |
| C31 | C32 | N6 | C35 | 61.1° | 59.4° |
| C32 | C31 | N5 | C36 | 55.3° | 59.3° |
| C32 | C31 | H312 | H311 | 119.4° | 120.0° |
| C31 | C32 | H321 | H322 | 120.3° | 120.0° |
| N5 | C31 | C32 | N6 | 57.8° | 58.4° |
| C31 | N5 | C36 | C35 | 54.2° | 59.3° |
| N5 | C31 | H312 | H311 | 119.5° | 120.0° |
| N5 | C31 | C32 | H321 | 177.7° | 178.3° |
| N5 | C31 | C32 | H322 | 62.1° | 61.6° |
| C31 | N5 | C36 | H361 | 66.1° | 60.6° |
| C31 | N5 | C36 | H362 | 174.4° | 179.3° |
| C32 | N6 | C33 | C34 | 164.2° | 170.0° |
| C32 | N6 | C33 | C35 | 124.4° | 123.8° |
| C32 | N6 | C35 | C36 | 60.0° | 59.3° |
| N6 | C32 | C31 | H312 | 178.0° | 178.4° |
| N6 | C32 | C31 | H311 | 62.4° | 61.6° |
| N6 | C32 | H321 | H322 | 120.3° | 120.0° |
| C32 | N6 | C33 | H332 | 43.6° | 70.0° |
| C32 | N6 | C33 | H331 | 75.1° | 50.0° |
| C32 | N6 | C35 | H352 | 60.0° | 60.6° |
| C32 | N6 | C35 | H351 | 180.0° | 179.3° |
| C34 | C33 | N6 | H332 | 120.6° | 119.9° |
| C34 | C33 | N6 | H331 | 120.7° | 120.0° |
| C33 | C34 | O2 | H341 | 180.0° | 179.9° |
| C34 | C33 | N6 | C35 | 39.8° | 66.2° |
| C34 | C33 | H332 | H331 | 118.0° | 120.0° |
| N6 | C33 | C34 | O2 | 161.9° | 125.0° |
| C33 | N6 | C35 | C36 | 176.0° | 176.8° |
| C33 | N6 | C32 | H321 | 54.0° | 56.8° |
| C33 | N6 | C32 | H322 | 66.2° | 63.2° |
| N6 | C33 | H332 | H331 | 118.0° | 120.0° |
| N6 | C33 | C34 | H341 | 18.1° | 55.0° |
| C33 | N6 | C35 | H352 | 64.0° | 63.3° |
| C33 | N6 | C35 | H351 | 56.0° | 56.9° |
| O2 | C34 | C33 | H332 | 41.3° | 115.1° |
| O2 | C34 | C33 | H331 | 77.4° | 5.0° |
| C36 | C35 | N6 | H352 | 120.0° | 119.9° |
| C36 | C35 | N6 | H351 | 120.0° | 119.9° |
| C35 | C36 | N5 | H361 | 120.2° | 120.0° |
| C35 | C36 | N5 | H362 | 120.2° | 120.0° |
| C36 | C35 | H352 | H351 | 120.1° | 120.1° |
| C35 | C36 | H361 | H362 | 119.4° | 120.0° |
| N6 | C35 | C36 | N5 | 55.5° | 58.4° |
| C35 | N6 | C32 | H321 | 179.0° | 179.3° |
| C35 | N6 | C32 | H322 | 58.8° | 60.6° |
| C35 | N6 | C33 | H332 | 80.8° | 53.8° |
| C35 | N6 | C33 | H331 | 160.5° | 173.8° |
| N6 | C35 | H352 | H351 | 120.0° | 120.1° |
| N6 | C35 | C36 | H361 | 64.7° | 61.6° |
| N6 | C35 | C36 | H362 | 175.7° | 178.4° |
| C36 | N5 | C31 | H312 | 175.5° | 179.3° |
| C36 | N5 | C31 | H311 | 64.8° | 60.6° |
| N5 | C36 | C35 | H352 | 64.5° | 61.5° |
| N5 | C36 | C35 | H351 | 175.5° | 178.4° |
| N5 | C36 | H361 | H362 | 119.3° | 120.1° |
| C4 | C5 | N2 | H51 | 180.0° | 180.0° |
| C4 | C5 | N2 | C6 | 0.7° | 0.1° |
| C5 | C4 | C8 | C7 | 1.5° | 0.1° |
| C5 | C4 | C8 | H81 | 178.5° | 180.0° |
| C8 | C4 | C5 | N2 | 1.3° | 0.1° |
| C4 | C8 | C7 | C6 | 1.1° | 0.0° |
| C4 | C8 | C7 | H81 | 180.0° | 180.0° |
| C4 | C8 | C7 | C9 | 177.2° | 179.9° |
| C8 | C4 | C5 | H51 | 178.6° | 179.9° |
| C5 | N2 | C6 | C7 | 0.2° | 0.1° |
| C5 | N2 | C6 | N3 | 178.0° | 179.9° |
| C7 | C6 | N2 | N3 | 177.9° | 180.0° |
| C6 | C7 | C8 | C9 | 178.4° | 180.0° |
| C6 | C7 | C9 | N4 | 146.8° | 174.6° |
| C7 | C6 | N3 | H33 | 177.8° | 25.1° |
| C7 | C6 | N3 | H32 | 62.2° | 154.9° |
| C6 | C7 | C8 | H81 | 178.9° | 180.0° |
| N2 | C6 | C7 | C8 | 0.5° | 0.0° |
| N2 | C6 | C7 | C9 | 177.9° | 179.9° |
| N2 | C6 | N3 | H33 | 0.0° | 154.9° |
| N2 | C6 | N3 | H32 | 120.0° | 25.1° |
| C6 | N2 | C5 | H51 | 179.3° | 179.9° |
| N3 | C6 | C7 | C8 | 178.2° | 180.0° |
| N3 | C6 | C7 | C9 | 0.1° | 0.1° |
| C6 | N3 | H33 | H32 | 120.0° | 180.0° |
| C8 | C7 | C9 | N4 | 31.5° | 5.3° |
| C9 | C7 | C8 | H81 | 2.8° | 0.0° |
| C7 | C9 | N4 | H41 | 5.9° | 0.1° |
| C9 | N4 | C10 | H101 | 35.9° | 35.0° |
| H101 | C10 | C11 | H111 | 8.8° | 0.0° |
| H101 | C10 | C11 | H112 | 130.2° | 121.4° |
| H101 | C10 | C14 | H141 | 108.0° | 145.7° |
| H101 | C10 | N4 | H41 | 144.1° | 145.1° |
| H131 | C13 | C12 | H121 | 38.0° | 160.9° |
| H131 | C13 | C12 | H122 | 83.1° | 38.2° |
| H131 | C13 | C14 | H141 | 88.7° | 161.0° |
| H132 | C13 | C12 | H121 | 160.0° | 37.7° |
| H132 | C13 | C12 | H122 | 38.9° | 85.0° |
| H132 | C13 | C14 | H141 | 33.3° | 37.8° |
| H171 | C17 | C18 | H181 | 0.1° | 0.1° |
| H201 | C20 | C21 | H211 | 0.2° | 0.0° |
| H241 | C24 | C23 | H231 | 0.0° | 0.0° |
| H261 | C26 | C27 | H271 | 0.1° | 0.0° |
| HC3 | C | HC1 | HC2 | 120.0° | 120.0° |
| H111 | C11 | C12 | H121 | 26.8° | 145.7° |
| H111 | C11 | C12 | H122 | 94.4° | 23.0° |
| H112 | C11 | C12 | H121 | 148.2° | 24.2° |
| H112 | C11 | C12 | H122 | 27.1° | 98.4° |
| H292 | C29 | H293 | H291 | 120.0° | 120.0° |
| H302 | C30 | H301 | H303 | 120.0° | 120.1° |
| H312 | C31 | C32 | H321 | 62.2° | 61.7° |
| H312 | C31 | C32 | H322 | 58.0° | 58.4° |
| H311 | C31 | C32 | H321 | 57.5° | 58.4° |
| H311 | C31 | C32 | H322 | 177.7° | 178.5° |
| H332 | C33 | C34 | H341 | 138.8° | 65.0° |
| H331 | C33 | C34 | H341 | 102.5° | 175.0° |
| H352 | C35 | C36 | H361 | 175.3° | 178.5° |
| H352 | C35 | C36 | H362 | 55.7° | 58.5° |
| H351 | C35 | C36 | H361 | 55.3° | 58.4° |
| H351 | C35 | C36 | H362 | 64.3° | 61.6° |
