PKF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.23Å | 1.25Å | |
| C1 | O2 | sing | 1.37Å | 1.24Å | |
| C1 | N1 | sing | 1.39Å | 1.46Å | |
| O2 | C2 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | sing | 1.50Å | 1.51Å | |
| C2 | H22A | sing | 1.10Å | 1.10Å | |
| C2 | H21 | sing | 1.10Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.09Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| N1 | C9 | sing | 1.46Å | 1.47Å | |
| N1 | C10 | sing | 1.46Å | 1.46Å | |
| C9 | C12 | sing | 1.52Å | 1.49Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.10Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C13 | sing | 1.52Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | O3 | doub | 1.23Å | 1.22Å | |
| C13 | N2 | sing | 1.39Å | 1.33Å | |
| N2 | C15 | sing | 1.44Å | 1.46Å | |
| N2 | H2 | sing | 1.02Å | 1.00Å | |
| C14 | C17 | sing | 1.53Å | 1.51Å | |
| C14 | C19 | sing | 1.52Å | 1.51Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C18 | sing | 1.53Å | 1.51Å | |
| C15 | H15 | sing | 1.10Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C17 | H172 | sing | 1.10Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C18 | O4 | doub | 1.23Å | 1.23Å | |
| C18 | N4 | sing | 1.39Å | 1.32Å | |
| C19 | N3 | sing | 1.48Å | 1.49Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| N3 | H33 | sing | 1.03Å | 1.00Å | |
| N3 | H32 | sing | 1.03Å | 1.00Å | |
| N3 | H31A | sing | 1.03Å | 1.00Å | |
| N20 | C28 | sing | 1.45Å | 1.54Å | |
| N20 | P1 | sing | 1.65Å | 1.71Å | |
| N20 | H20 | sing | 1.02Å | 1.00Å | |
| O5 | P1 | sing | 1.63Å | 1.61Å | |
| O5 | H5O | sing | 0.98Å | 0.95Å | |
| O6 | P1 | doub | 1.51Å | 1.50Å | |
| C21 | C28 | sing | 1.51Å | 1.52Å | |
| C21 | O7 | doub | 1.23Å | 1.22Å | |
| C21 | N5 | sing | 1.39Å | 1.34Å | |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| C24 | C31 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.09Å | 1.08Å | |
| N4 | C25 | sing | 1.46Å | 1.45Å | |
| N4 | H4N1 | sing | 1.02Å | 1.00Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | P1 | sing | 1.81Å | 1.70Å | |
| C25 | H25 | sing | 1.10Å | 1.10Å | |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C26 | H262 | sing | 1.10Å | 1.10Å | |
| C26 | H261 | sing | 1.10Å | 1.10Å | |
| C27 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.52Å | 1.52Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.10Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.10Å | 1.10Å | |
| C30 | C31 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | H30 | sing | 1.09Å | 1.08Å | |
| C31 | H31 | sing | 1.09Å | 1.08Å | |
| C32 | O8 | sing | 1.43Å | 1.29Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| O8 | C37 | sing | 1.36Å | 1.31Å | |
| N5 | C33 | sing | 1.46Å | 1.47Å | |
| N5 | C34 | sing | 1.46Å | 1.47Å | |
| C33 | C36 | sing | 1.52Å | 1.51Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.10Å | 1.10Å | |
| C34 | C35 | sing | 1.52Å | 1.54Å | |
| C34 | C37 | sing | 1.50Å | 1.53Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.53Å | 1.52Å | |
| C35 | H352 | sing | 1.10Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.10Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C37 | O9 | doub | 1.22Å | 1.23Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 117.5° | 123.8° |
| O1 | C1 | N1 | 120.4° | 124.2° |
| O2 | C1 | N1 | 121.5° | 112.0° |
| C1 | O2 | C2 | 126.8° | 116.0° |
| C1 | N1 | C9 | 113.4° | 125.3° |
| C1 | N1 | C10 | 114.0° | 123.0° |
| O2 | C2 | C3 | 112.1° | 109.1° |
| O2 | C2 | H22A | 108.6° | 109.0° |
| O2 | C2 | H21 | 108.0° | 109.2° |
| C3 | C2 | H22A | 108.6° | 111.0° |
| C3 | C2 | H21 | 108.0° | 110.7° |
| C2 | C3 | C4 | 121.1° | 119.7° |
| C2 | C3 | C5 | 120.5° | 119.7° |
| H22A | C2 | H21 | 111.6° | 107.8° |
| C4 | C3 | C5 | 118.5° | 120.7° |
| C3 | C4 | C6 | 121.1° | 119.7° |
| C3 | C4 | H4 | 119.4° | 120.9° |
| C3 | C5 | C7 | 121.0° | 119.7° |
| C3 | C5 | H5 | 119.5° | 120.9° |
| C6 | C4 | H4 | 119.5° | 119.4° |
| C4 | C6 | C8 | 120.1° | 119.9° |
| C4 | C6 | H6 | 119.9° | 120.1° |
| C7 | C5 | H5 | 119.5° | 119.4° |
| C5 | C7 | C8 | 119.8° | 120.0° |
| C5 | C7 | H7 | 120.1° | 120.0° |
| C8 | C6 | H6 | 120.0° | 120.0° |
| C6 | C8 | C7 | 119.5° | 120.0° |
| C6 | C8 | H8 | 120.2° | 120.0° |
| C8 | C7 | H7 | 120.1° | 120.0° |
| C7 | C8 | H8 | 120.3° | 120.0° |
| C9 | N1 | C10 | 110.7° | 111.6° |
| N1 | C9 | C12 | 100.3° | 104.5° |
| N1 | C9 | H92 | 112.6° | 110.9° |
| N1 | C9 | H91 | 114.5° | 107.7° |
| N1 | C10 | C11 | 103.0° | 104.4° |
| N1 | C10 | C13 | 111.9° | 112.4° |
| N1 | C10 | H10 | 112.6° | 110.7° |
| C12 | C9 | H92 | 112.6° | 113.0° |
| C12 | C9 | H91 | 114.6° | 111.6° |
| C9 | C12 | C11 | 101.8° | 103.2° |
| C9 | C12 | H122 | 112.1° | 110.0° |
| C9 | C12 | H121 | 113.8° | 112.6° |
| H92 | C9 | H91 | 102.7° | 109.0° |
| C11 | C10 | C13 | 110.6° | 108.5° |
| C11 | C10 | H10 | 113.8° | 113.0° |
| C10 | C11 | C12 | 103.6° | 103.5° |
| C10 | C11 | H112 | 111.5° | 109.6° |
| C10 | C11 | H111 | 112.7° | 114.1° |
| C13 | C10 | H10 | 105.3° | 107.9° |
| C10 | C13 | O3 | 120.8° | 119.5° |
| C10 | C13 | N2 | 115.5° | 114.2° |
| C12 | C11 | H112 | 111.5° | 109.2° |
| C12 | C11 | H111 | 112.7° | 112.2° |
| C11 | C12 | H122 | 112.1° | 109.8° |
| C11 | C12 | H121 | 113.7° | 112.9° |
| H112 | C11 | H111 | 105.0° | 108.1° |
| H122 | C12 | H121 | 103.7° | 108.1° |
| O3 | C13 | N2 | 123.6° | 126.2° |
| C13 | N2 | C15 | 122.3° | 123.4° |
| C13 | N2 | H2 | 118.9° | 118.3° |
| C15 | N2 | H2 | 118.8° | 118.3° |
| N2 | C15 | C16 | 110.5° | 112.1° |
| N2 | C15 | C18 | 106.7° | 109.0° |
| N2 | C15 | H15 | 111.0° | 105.9° |
| C17 | C14 | C19 | 110.2° | 111.0° |
| C17 | C14 | H142 | 109.2° | 109.5° |
| C17 | C14 | H141 | 109.0° | 109.6° |
| C14 | C17 | C16 | 112.1° | 111.2° |
| C14 | C17 | H172 | 108.6° | 109.3° |
| C14 | C17 | H171 | 108.0° | 109.1° |
| C19 | C14 | H142 | 109.2° | 109.8° |
| C19 | C14 | H141 | 109.1° | 109.9° |
| C14 | C19 | N3 | 110.5° | 109.1° |
| C14 | C19 | H192 | 109.2° | 112.0° |
| C14 | C19 | H191 | 108.9° | 112.0° |
| H142 | C14 | H141 | 110.0° | 107.0° |
| C16 | C15 | C18 | 110.5° | 112.7° |
| C16 | C15 | H15 | 107.2° | 109.0° |
| C15 | C16 | C17 | 112.7° | 114.0° |
| C15 | C16 | H162 | 108.4° | 109.5° |
| C15 | C16 | H161 | 107.7° | 108.9° |
| C18 | C15 | H15 | 111.0° | 107.8° |
| C15 | C18 | O4 | 120.2° | 123.0° |
| C15 | C18 | N4 | 116.7° | 112.0° |
| C17 | C16 | H162 | 108.4° | 109.0° |
| C17 | C16 | H161 | 107.7° | 108.6° |
| C16 | C17 | H172 | 108.6° | 109.9° |
| C16 | C17 | H171 | 108.0° | 110.2° |
| H162 | C16 | H161 | 112.0° | 106.6° |
| H172 | C17 | H171 | 111.6° | 107.1° |
| O4 | C18 | N4 | 123.0° | 125.0° |
| C18 | N4 | C25 | 120.5° | 123.7° |
| C18 | N4 | H4N1 | 119.8° | 118.9° |
| N3 | C19 | H192 | 109.1° | 106.9° |
| N3 | C19 | H191 | 108.9° | 106.9° |
| C19 | N3 | H33 | 109.5° | 111.0° |
| C19 | N3 | H32 | 109.5° | 111.0° |
| C19 | N3 | H31A | 109.4° | 111.0° |
| H192 | C19 | H191 | 110.2° | 109.7° |
| H33 | N3 | H32 | 109.5° | 107.9° |
| H33 | N3 | H31A | 109.4° | 107.9° |
| H32 | N3 | H31A | 109.5° | 107.9° |
| C28 | N20 | P1 | 117.8° | 118.9° |
| C28 | N20 | H20 | 106.8° | 108.3° |
| N20 | C28 | C21 | 109.2° | 104.9° |
| N20 | C28 | C29 | 110.8° | 111.9° |
| N20 | C28 | H28 | 108.9° | 108.1° |
| P1 | N20 | H20 | 106.8° | 115.9° |
| N20 | P1 | O5 | 110.6° | 106.8° |
| N20 | P1 | O6 | 111.5° | 117.5° |
| N20 | P1 | C25 | 109.4° | 107.0° |
| P1 | O5 | H5O | 109.5° | 118.8° |
| O5 | P1 | O6 | 104.2° | 111.1° |
| O5 | P1 | C25 | 110.0° | 101.8° |
| O6 | P1 | C25 | 111.1° | 111.4° |
| C28 | C21 | O7 | 121.8° | 120.4° |
| C28 | C21 | N5 | 116.6° | 115.5° |
| C21 | C28 | C29 | 109.8° | 111.3° |
| C21 | C28 | H28 | 109.9° | 109.2° |
| O7 | C21 | N5 | 121.5° | 124.2° |
| C21 | N5 | C33 | 130.1° | 126.0° |
| C21 | N5 | C34 | 118.2° | 122.5° |
| C23 | C22 | C27 | 121.1° | 119.5° |
| C23 | C22 | H22 | 119.4° | 119.5° |
| C22 | C23 | C24 | 119.6° | 120.0° |
| C22 | C23 | H23 | 120.2° | 120.0° |
| C27 | C22 | H22 | 119.5° | 121.1° |
| C22 | C27 | C26 | 120.6° | 119.4° |
| C22 | C27 | C30 | 118.8° | 121.1° |
| C24 | C23 | H23 | 120.2° | 120.0° |
| C23 | C24 | C31 | 120.0° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.0° |
| C31 | C24 | H24 | 120.0° | 120.0° |
| C24 | C31 | C30 | 120.1° | 120.0° |
| C24 | C31 | H31 | 120.0° | 120.0° |
| C25 | N4 | H4N1 | 119.7° | 117.2° |
| N4 | C25 | C26 | 108.7° | 109.4° |
| N4 | C25 | P1 | 114.0° | 105.8° |
| N4 | C25 | H25 | 108.3° | 108.6° |
| C26 | C25 | P1 | 113.4° | 115.0° |
| C26 | C25 | H25 | 109.0° | 110.3° |
| C25 | C26 | C27 | 113.1° | 113.6° |
| C25 | C26 | H262 | 108.3° | 109.9° |
| C25 | C26 | H261 | 107.5° | 109.7° |
| P1 | C25 | H25 | 103.1° | 107.5° |
| C27 | C26 | H262 | 108.3° | 108.1° |
| C27 | C26 | H261 | 107.5° | 109.8° |
| C26 | C27 | C30 | 120.5° | 119.4° |
| H262 | C26 | H261 | 112.3° | 105.4° |
| C27 | C30 | C31 | 120.5° | 119.5° |
| C27 | C30 | H30 | 119.8° | 121.1° |
| C29 | C28 | H28 | 108.2° | 111.2° |
| C28 | C29 | H293 | 109.5° | 111.5° |
| C28 | C29 | H292 | 109.5° | 110.8° |
| C28 | C29 | H291 | 109.4° | 110.8° |
| H293 | C29 | H292 | 109.5° | 107.6° |
| H293 | C29 | H291 | 109.4° | 107.5° |
| H292 | C29 | H291 | 109.5° | 108.4° |
| C31 | C30 | H30 | 119.7° | 119.4° |
| C30 | C31 | H31 | 120.0° | 120.0° |
| O8 | C32 | H323 | 109.5° | 109.6° |
| O8 | C32 | H322 | 109.5° | 109.5° |
| O8 | C32 | H321 | 109.4° | 109.0° |
| C32 | O8 | C37 | 108.3° | 115.5° |
| H323 | C32 | H322 | 109.5° | 110.1° |
| H323 | C32 | H321 | 109.5° | 109.4° |
| H322 | C32 | H321 | 109.5° | 109.3° |
| O8 | C37 | C34 | 122.6° | 109.6° |
| O8 | C37 | O9 | 115.7° | 126.4° |
| C33 | N5 | C34 | 111.7° | 111.1° |
| N5 | C33 | C36 | 102.0° | 104.9° |
| N5 | C33 | H332 | 112.0° | 110.6° |
| N5 | C33 | H331 | 113.6° | 107.8° |
| N5 | C34 | C35 | 102.6° | 104.7° |
| N5 | C34 | C37 | 112.3° | 107.1° |
| N5 | C34 | H34 | 113.2° | 111.2° |
| C36 | C33 | H332 | 112.1° | 113.0° |
| C36 | C33 | H331 | 113.6° | 111.5° |
| C33 | C36 | C35 | 102.0° | 103.3° |
| C33 | C36 | H362 | 112.0° | 110.1° |
| C33 | C36 | H361 | 113.6° | 112.6° |
| H332 | C33 | H331 | 103.9° | 108.9° |
| C35 | C34 | C37 | 112.3° | 111.8° |
| C35 | C34 | H34 | 113.2° | 113.3° |
| C34 | C35 | C36 | 104.7° | 103.4° |
| C34 | C35 | H352 | 111.1° | 109.8° |
| C34 | C35 | H351 | 112.1° | 113.7° |
| C37 | C34 | H34 | 103.6° | 108.5° |
| C34 | C37 | O9 | 121.6° | 124.1° |
| C36 | C35 | H352 | 111.1° | 109.2° |
| C36 | C35 | H351 | 112.1° | 112.2° |
| C35 | C36 | H362 | 112.0° | 109.8° |
| C35 | C36 | H361 | 113.6° | 113.0° |
| H352 | C35 | H351 | 105.9° | 108.3° |
| H362 | C36 | H361 | 103.9° | 108.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 170.6° | 179.9° |
| O1 | C1 | O2 | C2 | 2.5° | 0.1° |
| O1 | C1 | N1 | C9 | 145.8° | 0.0° |
| O1 | C1 | N1 | C10 | 18.0° | 175.6° |
| C1 | O2 | C2 | C3 | 66.7° | 180.0° |
| C1 | O2 | C2 | H22A | 53.3° | 58.7° |
| C1 | O2 | C2 | H21 | 174.5° | 58.8° |
| O2 | C1 | N1 | C9 | 43.8° | 179.9° |
| O2 | C1 | N1 | C10 | 171.7° | 4.5° |
| N1 | C1 | O2 | C2 | 168.1° | 179.9° |
| C1 | N1 | C9 | C10 | 129.6° | 176.0° |
| C1 | N1 | C9 | C12 | 162.5° | 171.6° |
| C1 | N1 | C9 | H92 | 42.5° | 49.5° |
| C1 | N1 | C9 | H91 | 74.3° | 69.7° |
| C1 | N1 | C10 | C11 | 136.9° | 165.9° |
| C1 | N1 | C10 | C13 | 104.4° | 76.7° |
| C1 | N1 | C10 | H10 | 13.9° | 44.1° |
| O2 | C2 | C3 | H22A | 120.0° | 120.1° |
| O2 | C2 | C3 | H21 | 118.9° | 120.2° |
| O2 | C2 | H22A | H21 | 118.9° | 118.5° |
| O2 | C2 | C3 | C4 | 117.2° | 90.0° |
| O2 | C2 | C3 | C5 | 62.6° | 90.1° |
| C3 | C2 | H22A | H21 | 118.9° | 121.4° |
| C2 | C3 | C4 | C5 | 179.7° | 179.9° |
| C2 | C3 | C4 | C6 | 179.7° | 180.0° |
| C2 | C3 | C4 | H4 | 0.3° | 0.0° |
| C2 | C3 | C5 | C7 | 179.7° | 180.0° |
| C2 | C3 | C5 | H5 | 0.3° | 0.0° |
| H22A | C2 | C3 | C4 | 2.8° | 30.1° |
| H22A | C2 | C3 | C5 | 177.4° | 149.9° |
| H21 | C2 | C3 | C4 | 124.0° | 149.8° |
| H21 | C2 | C3 | C5 | 56.3° | 30.1° |
| C3 | C4 | C6 | H4 | 180.0° | 179.9° |
| C4 | C3 | C5 | C7 | 0.0° | 0.1° |
| C4 | C3 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C6 | C8 | 0.0° | 0.0° |
| C3 | C4 | C6 | H6 | 180.0° | 180.0° |
| C5 | C3 | C4 | C6 | 0.0° | 0.1° |
| C5 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C5 | C7 | H5 | 180.0° | 180.0° |
| C3 | C5 | C7 | C8 | 0.0° | 0.0° |
| C3 | C5 | C7 | H7 | 180.0° | 180.0° |
| C4 | C6 | C8 | H6 | 180.0° | 180.0° |
| C4 | C6 | C8 | C7 | 0.1° | 0.0° |
| C4 | C6 | C8 | H8 | 179.9° | 180.0° |
| H4 | C4 | C6 | C8 | 179.9° | 180.0° |
| H4 | C4 | C6 | H6 | 0.1° | 0.1° |
| C5 | C7 | C8 | C6 | 0.1° | 0.1° |
| C5 | C7 | C8 | H7 | 180.0° | 179.9° |
| C5 | C7 | C8 | H8 | 179.9° | 180.0° |
| H5 | C5 | C7 | C8 | 179.9° | 180.0° |
| H5 | C5 | C7 | H7 | 0.0° | 0.0° |
| C6 | C8 | C7 | H8 | 180.0° | 179.9° |
| C6 | C8 | C7 | H7 | 179.9° | 180.0° |
| H6 | C6 | C8 | C7 | 179.9° | 179.9° |
| H6 | C6 | C8 | H8 | 0.1° | 0.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.1° |
| N1 | C9 | C12 | H92 | 120.0° | 120.6° |
| N1 | C9 | C12 | H91 | 123.2° | 116.1° |
| N1 | C9 | H92 | H91 | 123.7° | 118.4° |
| C9 | N1 | C10 | C11 | 7.6° | 10.2° |
| C9 | N1 | C10 | C13 | 126.3° | 107.2° |
| C9 | N1 | C10 | H10 | 115.4° | 132.0° |
| N1 | C9 | C12 | C11 | 44.2° | 29.8° |
| N1 | C9 | C12 | H122 | 164.2° | 87.4° |
| N1 | C9 | C12 | H121 | 78.6° | 151.9° |
| C10 | N1 | C9 | C12 | 32.9° | 12.4° |
| C10 | N1 | C9 | H92 | 87.1° | 134.5° |
| C10 | N1 | C9 | H91 | 156.1° | 106.3° |
| N1 | C10 | C11 | C13 | 119.6° | 120.0° |
| N1 | C10 | C11 | H10 | 122.1° | 120.3° |
| N1 | C10 | C13 | H10 | 122.5° | 122.3° |
| N1 | C10 | C11 | C12 | 20.6° | 28.5° |
| N1 | C10 | C11 | H112 | 140.6° | 87.8° |
| N1 | C10 | C11 | H111 | 101.6° | 150.7° |
| N1 | C10 | C13 | O3 | 7.8° | 27.7° |
| N1 | C10 | C13 | N2 | 176.1° | 152.4° |
| C12 | C9 | H92 | H91 | 123.7° | 124.6° |
| C9 | C12 | C11 | C10 | 40.9° | 35.9° |
| C9 | C12 | C11 | H122 | 120.0° | 117.3° |
| C9 | C12 | C11 | H121 | 122.8° | 121.9° |
| C9 | C12 | C11 | H112 | 160.9° | 80.7° |
| C9 | C12 | C11 | H111 | 81.3° | 159.4° |
| C9 | C12 | H122 | H121 | 123.2° | 123.4° |
| H92 | C9 | C12 | C11 | 75.8° | 150.4° |
| H92 | C9 | C12 | H122 | 44.2° | 33.3° |
| H92 | C9 | C12 | H121 | 161.5° | 87.5° |
| H91 | C9 | C12 | C11 | 167.4° | 86.4° |
| H91 | C9 | C12 | H122 | 72.7° | 156.5° |
| H91 | C9 | C12 | H121 | 44.6° | 35.8° |
| C11 | C10 | C13 | H10 | 123.3° | 122.7° |
| C10 | C11 | C12 | H112 | 120.0° | 116.7° |
| C10 | C11 | C12 | H111 | 122.2° | 123.5° |
| C10 | C11 | H112 | H111 | 122.4° | 125.0° |
| C10 | C11 | C12 | H122 | 160.9° | 81.4° |
| C10 | C11 | C12 | H121 | 81.9° | 157.8° |
| C11 | C10 | C13 | O3 | 122.0° | 87.3° |
| C11 | C10 | C13 | N2 | 61.9° | 92.7° |
| C13 | C10 | C11 | C12 | 99.1° | 91.6° |
| C13 | C10 | C11 | H112 | 20.9° | 152.1° |
| C13 | C10 | C11 | H111 | 138.8° | 30.7° |
| C10 | C13 | O3 | N2 | 175.7° | 180.0° |
| C10 | C13 | N2 | C15 | 177.6° | 179.9° |
| C10 | C13 | N2 | H2 | 2.4° | 0.0° |
| H10 | C10 | C11 | C12 | 142.7° | 148.8° |
| H10 | C10 | C11 | H112 | 97.3° | 32.5° |
| H10 | C10 | C11 | H111 | 20.6° | 88.9° |
| H10 | C10 | C13 | O3 | 114.7° | 150.0° |
| H10 | C10 | C13 | N2 | 61.4° | 30.1° |
| C12 | C11 | H112 | H111 | 122.4° | 122.3° |
| C11 | C12 | H122 | H121 | 123.1° | 123.6° |
| H112 | C11 | C12 | H122 | 79.1° | 161.9° |
| H112 | C11 | C12 | H121 | 38.1° | 41.2° |
| H111 | C11 | C12 | H122 | 38.7° | 42.1° |
| H111 | C11 | C12 | H121 | 155.9° | 78.7° |
| O3 | C13 | N2 | C15 | 6.4° | 0.0° |
| O3 | C13 | N2 | H2 | 173.6° | 180.0° |
| C13 | N2 | C15 | H2 | 180.0° | 179.9° |
| C13 | N2 | C15 | C16 | 124.5° | 118.8° |
| C13 | N2 | C15 | C18 | 115.4° | 115.8° |
| C13 | N2 | C15 | H15 | 5.7° | 0.0° |
| N2 | C15 | C16 | C18 | 117.8° | 123.4° |
| N2 | C15 | C16 | H15 | 121.1° | 116.9° |
| N2 | C15 | C18 | H15 | 121.0° | 114.6° |
| N2 | C15 | C16 | C17 | 101.9° | 65.7° |
| N2 | C15 | C16 | H162 | 18.1° | 56.6° |
| N2 | C15 | C16 | H161 | 139.5° | 172.8° |
| N2 | C15 | C18 | O4 | 35.1° | 5.5° |
| N2 | C15 | C18 | N4 | 143.2° | 173.0° |
| H2 | N2 | C15 | C16 | 55.5° | 61.3° |
| H2 | N2 | C15 | C18 | 64.6° | 64.2° |
| H2 | N2 | C15 | H15 | 174.3° | 180.0° |
| C17 | C14 | C19 | H142 | 120.0° | 121.2° |
| C17 | C14 | C19 | H141 | 119.7° | 121.4° |
| C17 | C14 | H142 | H141 | 119.7° | 118.7° |
| C14 | C17 | C16 | C15 | 53.3° | 177.4° |
| C14 | C17 | C16 | H172 | 120.0° | 121.1° |
| C14 | C17 | C16 | H171 | 118.9° | 121.1° |
| C14 | C17 | C16 | H162 | 66.7° | 60.0° |
| C14 | C17 | C16 | H161 | 171.9° | 55.8° |
| C14 | C17 | H172 | H171 | 118.9° | 118.1° |
| C17 | C14 | C19 | N3 | 178.3° | 178.2° |
| C17 | C14 | C19 | H192 | 58.3° | 60.0° |
| C17 | C14 | C19 | H191 | 62.1° | 63.7° |
| C19 | C14 | H142 | H141 | 119.7° | 119.2° |
| C19 | C14 | C17 | C16 | 169.0° | 178.6° |
| C19 | C14 | C17 | H172 | 48.9° | 57.2° |
| C19 | C14 | C17 | H171 | 72.2° | 59.6° |
| C14 | C19 | N3 | H192 | 120.0° | 121.3° |
| C14 | C19 | N3 | H191 | 119.6° | 121.3° |
| C14 | C19 | H192 | H191 | 119.6° | 125.0° |
| C14 | C19 | N3 | H33 | 166.6° | 94.3° |
| C14 | C19 | N3 | H32 | 73.4° | 25.8° |
| C14 | C19 | N3 | H31A | 46.7° | 145.7° |
| H142 | C14 | C17 | C16 | 48.9° | 60.0° |
| H142 | C14 | C17 | H172 | 71.1° | 178.6° |
| H142 | C14 | C17 | H171 | 167.8° | 61.8° |
| H142 | C14 | C19 | N3 | 61.7° | 60.6° |
| H142 | C14 | C19 | H192 | 178.3° | 178.8° |
| H142 | C14 | C19 | H191 | 57.9° | 57.5° |
| H141 | C14 | C17 | C16 | 71.3° | 57.1° |
| H141 | C14 | C17 | H172 | 168.7° | 64.3° |
| H141 | C14 | C17 | H171 | 47.5° | 178.9° |
| H141 | C14 | C19 | N3 | 58.6° | 56.8° |
| H141 | C14 | C19 | H192 | 61.4° | 61.4° |
| H141 | C14 | C19 | H191 | 178.2° | 174.9° |
| C16 | C15 | C18 | H15 | 118.8° | 120.3° |
| C15 | C16 | C17 | H162 | 120.0° | 122.6° |
| C15 | C16 | C17 | H161 | 118.6° | 121.6° |
| C15 | C16 | H162 | H161 | 118.7° | 117.6° |
| C15 | C16 | C17 | H172 | 66.7° | 56.3° |
| C15 | C16 | C17 | H171 | 172.1° | 61.5° |
| C16 | C15 | C18 | O4 | 85.0° | 119.6° |
| C16 | C15 | C18 | N4 | 96.7° | 61.9° |
| C18 | C15 | C16 | C17 | 140.3° | 57.7° |
| C18 | C15 | C16 | H162 | 99.7° | 180.0° |
| C18 | C15 | C16 | H161 | 21.7° | 63.8° |
| C15 | C18 | O4 | N4 | 178.1° | 178.3° |
| C15 | C18 | N4 | C25 | 178.2° | 178.4° |
| C15 | C18 | N4 | H4N1 | 1.8° | 2.5° |
| H15 | C15 | C16 | C17 | 19.2° | 177.3° |
| H15 | C15 | C16 | H162 | 139.2° | 60.3° |
| H15 | C15 | C16 | H161 | 99.4° | 55.9° |
| H15 | C15 | C18 | O4 | 156.1° | 120.1° |
| H15 | C15 | C18 | N4 | 22.1° | 58.4° |
| C17 | C16 | H162 | H161 | 118.7° | 117.0° |
| C16 | C17 | H172 | H171 | 118.9° | 119.7° |
| H162 | C16 | C17 | H172 | 173.3° | 178.9° |
| H162 | C16 | C17 | H171 | 52.1° | 61.1° |
| H161 | C16 | C17 | H172 | 51.9° | 65.3° |
| H161 | C16 | C17 | H171 | 69.2° | 176.9° |
| O4 | C18 | N4 | C25 | 0.0° | 0.0° |
| O4 | C18 | N4 | H4N1 | 180.0° | 176.0° |
| C18 | N4 | C25 | H4N1 | 180.0° | 176.0° |
| C18 | N4 | C25 | C26 | 129.3° | 88.4° |
| C18 | N4 | C25 | P1 | 103.1° | 147.1° |
| C18 | N4 | C25 | H25 | 11.0° | 31.9° |
| N3 | C19 | H192 | H191 | 119.6° | 115.5° |
| C19 | N3 | H33 | H32 | 120.0° | 121.9° |
| C19 | N3 | H33 | H31A | 119.9° | 121.8° |
| C19 | N3 | H32 | H31A | 120.0° | 121.8° |
| H192 | C19 | N3 | H33 | 46.6° | 144.3° |
| H192 | C19 | N3 | H32 | 166.6° | 95.6° |
| H192 | C19 | N3 | H31A | 73.4° | 24.4° |
| H191 | C19 | N3 | H33 | 73.8° | 27.0° |
| H191 | C19 | N3 | H32 | 46.2° | 147.0° |
| H191 | C19 | N3 | H31A | 166.3° | 93.0° |
| H33 | N3 | H32 | H31A | 120.0° | 116.3° |
| C28 | N20 | P1 | H20 | 120.0° | 131.8° |
| C28 | N20 | P1 | O5 | 79.6° | 71.5° |
| C28 | N20 | P1 | O6 | 35.9° | 53.9° |
| N20 | C28 | C21 | C29 | 121.7° | 121.2° |
| N20 | C28 | C21 | H28 | 119.4° | 115.6° |
| N20 | C28 | C21 | O7 | 48.0° | 34.3° |
| N20 | C28 | C21 | N5 | 132.3° | 146.2° |
| C28 | N20 | P1 | C25 | 159.1° | 180.0° |
| N20 | C28 | C29 | H28 | 119.3° | 121.0° |
| N20 | C28 | C29 | H293 | 65.4° | 116.9° |
| N20 | C28 | C29 | H292 | 174.6° | 123.2° |
| N20 | C28 | C29 | H291 | 54.6° | 2.9° |
| N20 | P1 | O5 | O6 | 119.9° | 129.2° |
| N20 | P1 | O5 | C25 | 120.9° | 112.1° |
| N20 | P1 | O5 | H5O | 52.6° | 64.8° |
| N20 | P1 | O6 | C25 | 122.3° | 123.9° |
| P1 | N20 | C28 | C21 | 160.1° | 146.4° |
| N20 | P1 | C25 | N4 | 179.6° | 179.2° |
| N20 | P1 | C25 | C26 | 54.5° | 60.0° |
| N20 | P1 | C25 | H25 | 63.2° | 63.3° |
| P1 | N20 | C28 | C29 | 78.9° | 92.8° |
| P1 | N20 | C28 | H28 | 40.1° | 30.0° |
| H20 | N20 | P1 | O5 | 160.4° | 60.3° |
| H20 | N20 | P1 | O6 | 84.1° | 174.3° |
| H20 | N20 | C28 | C21 | 40.0° | 78.6° |
| H20 | N20 | P1 | C25 | 39.1° | 48.2° |
| H20 | N20 | C28 | C29 | 161.1° | 42.2° |
| H20 | N20 | C28 | H28 | 80.0° | 165.0° |
| O5 | P1 | O6 | C25 | 118.4° | 112.8° |
| O5 | P1 | C25 | N4 | 58.7° | 67.3° |
| O5 | P1 | C25 | C26 | 176.2° | 171.9° |
| O5 | P1 | C25 | H25 | 58.5° | 48.6° |
| H5O | O5 | P1 | O6 | 172.5° | 64.4° |
| H5O | O5 | P1 | C25 | 68.4° | 176.9° |
| O6 | P1 | C25 | N4 | 56.2° | 51.2° |
| O6 | P1 | C25 | C26 | 69.0° | 69.6° |
| O6 | P1 | C25 | H25 | 173.3° | 167.1° |
| C28 | C21 | O7 | N5 | 179.7° | 179.4° |
| C21 | C28 | C29 | H28 | 120.0° | 122.0° |
| C21 | C28 | C29 | H293 | 55.3° | 0.2° |
| C21 | C28 | C29 | H292 | 64.8° | 119.7° |
| C21 | C28 | C29 | H291 | 175.3° | 119.9° |
| C28 | C21 | N5 | C33 | 0.2° | 0.6° |
| C28 | C21 | N5 | C34 | 176.8° | 172.4° |
| O7 | C21 | C28 | C29 | 73.7° | 86.9° |
| O7 | C21 | C28 | H28 | 167.3° | 150.0° |
| O7 | C21 | N5 | C33 | 179.9° | 180.0° |
| O7 | C21 | N5 | C34 | 3.0° | 8.1° |
| N5 | C21 | C28 | C29 | 106.0° | 92.6° |
| N5 | C21 | C28 | H28 | 12.9° | 30.6° |
| C21 | N5 | C33 | C34 | 177.1° | 172.7° |
| C21 | N5 | C33 | C36 | 150.4° | 176.1° |
| C21 | N5 | C33 | H332 | 89.5° | 54.0° |
| C21 | N5 | C33 | H331 | 27.8° | 65.0° |
| C21 | N5 | C34 | C35 | 174.9° | 161.7° |
| C21 | N5 | C34 | C37 | 54.1° | 79.4° |
| C21 | N5 | C34 | H34 | 62.8° | 39.0° |
| C23 | C22 | C27 | H22 | 180.0° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C31 | 0.0° | 0.0° |
| C22 | C23 | C24 | H24 | 180.0° | 180.0° |
| C23 | C22 | C27 | C26 | 175.2° | 180.0° |
| C23 | C22 | C27 | C30 | 0.9° | 0.0° |
| C27 | C22 | C23 | C24 | 0.5° | 0.0° |
| C27 | C22 | C23 | H23 | 179.6° | 180.0° |
| C22 | C27 | C26 | C25 | 80.1° | 90.0° |
| C22 | C27 | C26 | C30 | 176.0° | 180.0° |
| C22 | C27 | C26 | H262 | 39.9° | 32.2° |
| C22 | C27 | C26 | H261 | 161.4° | 146.7° |
| C22 | C27 | C30 | C31 | 0.9° | 0.0° |
| C22 | C27 | C30 | H30 | 179.1° | 180.0° |
| H22 | C22 | C23 | C24 | 179.5° | 180.0° |
| H22 | C22 | C23 | H23 | 0.4° | 0.0° |
| H22 | C22 | C27 | C26 | 4.8° | 0.0° |
| H22 | C22 | C27 | C30 | 179.1° | 180.0° |
| C23 | C24 | C31 | H24 | 180.0° | 180.0° |
| C23 | C24 | C31 | C30 | 0.1° | 0.0° |
| C23 | C24 | C31 | H31 | 179.9° | 179.9° |
| H23 | C23 | C24 | C31 | 179.9° | 180.0° |
| H23 | C23 | C24 | H24 | 0.0° | 0.0° |
| C24 | C31 | C30 | C27 | 0.4° | 0.0° |
| C24 | C31 | C30 | H31 | 180.0° | 179.9° |
| C24 | C31 | C30 | H30 | 179.6° | 180.0° |
| H24 | C24 | C31 | C30 | 179.9° | 179.9° |
| H24 | C24 | C31 | H31 | 0.1° | 0.0° |
| N4 | C25 | C26 | P1 | 128.0° | 118.8° |
| N4 | C25 | C26 | H25 | 117.9° | 119.4° |
| N4 | C25 | P1 | H25 | 117.1° | 115.9° |
| N4 | C25 | C26 | C27 | 65.2° | 60.6° |
| N4 | C25 | C26 | H262 | 54.8° | 60.6° |
| N4 | C25 | C26 | H261 | 176.4° | 176.1° |
| H4N1 | N4 | C25 | C26 | 50.7° | 87.6° |
| H4N1 | N4 | C25 | P1 | 76.9° | 36.8° |
| H4N1 | N4 | C25 | H25 | 169.1° | 152.0° |
| C26 | C25 | P1 | H25 | 117.7° | 123.3° |
| C25 | C26 | C27 | H262 | 120.0° | 122.2° |
| C25 | C26 | C27 | H261 | 118.4° | 123.3° |
| C25 | C26 | H262 | H261 | 118.5° | 118.2° |
| C25 | C26 | C27 | C30 | 95.9° | 90.0° |
| P1 | C25 | C26 | C27 | 166.9° | 58.2° |
| P1 | C25 | C26 | H262 | 73.1° | 179.4° |
| P1 | C25 | C26 | H261 | 48.4° | 65.1° |
| H25 | C25 | C26 | C27 | 52.7° | 180.0° |
| H25 | C25 | C26 | H262 | 172.7° | 58.8° |
| H25 | C25 | C26 | H261 | 65.7° | 56.7° |
| C27 | C26 | H262 | H261 | 118.5° | 117.3° |
| C26 | C27 | C30 | C31 | 175.2° | 179.9° |
| C26 | C27 | C30 | H30 | 4.8° | 0.0° |
| H262 | C26 | C27 | C30 | 144.1° | 147.8° |
| H261 | C26 | C27 | C30 | 22.5° | 33.3° |
| C27 | C30 | C31 | H30 | 180.0° | 179.9° |
| C27 | C30 | C31 | H31 | 179.6° | 179.9° |
| C28 | C29 | H293 | H292 | 120.0° | 121.7° |
| C28 | C29 | H293 | H291 | 120.0° | 121.7° |
| C28 | C29 | H292 | H291 | 120.0° | 121.8° |
| H28 | C28 | C29 | H293 | 175.3° | 122.1° |
| H28 | C28 | C29 | H292 | 55.2° | 2.2° |
| H28 | C28 | C29 | H291 | 64.8° | 118.1° |
| H293 | C29 | H292 | H291 | 120.0° | 116.0° |
| H30 | C30 | C31 | H31 | 0.4° | 0.1° |
| O8 | C32 | H323 | H322 | 120.0° | 120.5° |
| O8 | C32 | H323 | H321 | 120.0° | 119.4° |
| O8 | C32 | H322 | H321 | 120.0° | 119.3° |
| C32 | O8 | C37 | C34 | 97.7° | 180.0° |
| C32 | O8 | C37 | O9 | 81.5° | 0.0° |
| H323 | C32 | H322 | H321 | 120.0° | 120.2° |
| H323 | C32 | O8 | C37 | 35.3° | 127.9° |
| H322 | C32 | O8 | C37 | 155.3° | 111.2° |
| H321 | C32 | O8 | C37 | 84.7° | 8.3° |
| O8 | C37 | C34 | N5 | 160.9° | 179.8° |
| O8 | C37 | C34 | C35 | 84.1° | 65.6° |
| O8 | C37 | C34 | O9 | 179.2° | 180.0° |
| O8 | C37 | C34 | H34 | 38.4° | 60.0° |
| N5 | C33 | C36 | H332 | 120.0° | 120.5° |
| N5 | C33 | C36 | H331 | 122.7° | 116.4° |
| N5 | C33 | H332 | H331 | 123.0° | 118.3° |
| C33 | N5 | C34 | C35 | 2.6° | 11.2° |
| C33 | N5 | C34 | C37 | 123.4° | 107.6° |
| C33 | N5 | C34 | H34 | 119.7° | 133.9° |
| N5 | C33 | C36 | C35 | 39.3° | 28.9° |
| N5 | C33 | C36 | H362 | 159.3° | 88.3° |
| N5 | C33 | C36 | H361 | 83.3° | 151.1° |
| C34 | N5 | C33 | C36 | 26.7° | 11.2° |
| C34 | N5 | C33 | H332 | 93.4° | 133.3° |
| C34 | N5 | C33 | H331 | 149.3° | 107.7° |
| N5 | C34 | C35 | C37 | 120.8° | 115.7° |
| N5 | C34 | C35 | H34 | 122.3° | 121.4° |
| N5 | C34 | C37 | H34 | 122.5° | 120.2° |
| N5 | C34 | C35 | C36 | 22.7° | 28.9° |
| N5 | C34 | C35 | H352 | 142.7° | 87.6° |
| N5 | C34 | C35 | H351 | 99.1° | 150.9° |
| N5 | C34 | C37 | O9 | 18.4° | 0.3° |
| C36 | C33 | H332 | H331 | 123.0° | 124.5° |
| C33 | C36 | C35 | C34 | 39.0° | 35.5° |
| C33 | C36 | C35 | H362 | 120.0° | 117.4° |
| C33 | C36 | C35 | H361 | 122.7° | 122.0° |
| C33 | C36 | C35 | H352 | 159.0° | 81.4° |
| C33 | C36 | C35 | H351 | 82.8° | 158.5° |
| C33 | C36 | H362 | H361 | 123.0° | 123.3° |
| H332 | C33 | C36 | C35 | 80.7° | 149.4° |
| H332 | C33 | C36 | H362 | 39.3° | 32.2° |
| H332 | C33 | C36 | H361 | 156.7° | 88.3° |
| H331 | C33 | C36 | C35 | 162.0° | 87.5° |
| H331 | C33 | C36 | H362 | 78.0° | 155.3° |
| H331 | C33 | C36 | H361 | 39.3° | 34.8° |
| C35 | C34 | C37 | H34 | 122.5° | 125.6° |
| C34 | C35 | C36 | H352 | 120.0° | 116.9° |
| C34 | C35 | C36 | H351 | 121.8° | 123.0° |
| C34 | C35 | H352 | H351 | 121.9° | 124.7° |
| C34 | C35 | C36 | H362 | 159.0° | 81.9° |
| C34 | C35 | C36 | H361 | 83.7° | 157.5° |
| C35 | C34 | C37 | O9 | 96.7° | 114.4° |
| C37 | C34 | C35 | C36 | 98.1° | 86.8° |
| C37 | C34 | C35 | H352 | 21.9° | 156.8° |
| C37 | C34 | C35 | H351 | 140.1° | 35.2° |
| H34 | C34 | C35 | C36 | 145.0° | 150.3° |
| H34 | C34 | C35 | H352 | 95.0° | 33.8° |
| H34 | C34 | C35 | H351 | 23.2° | 87.8° |
| H34 | C34 | C37 | O9 | 140.8° | 119.9° |
| C36 | C35 | H352 | H351 | 121.9° | 122.5° |
| C35 | C36 | H362 | H361 | 123.0° | 123.6° |
| H352 | C35 | C36 | H362 | 81.0° | 161.3° |
| H352 | C35 | C36 | H361 | 36.3° | 40.6° |
| H351 | C35 | C36 | H362 | 37.2° | 41.1° |
| H351 | C35 | C36 | H361 | 154.5° | 79.5° |
