HU4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N8 | sing | 1.35Å | 1.32Å | |
| C1 | O3 | sing | 1.35Å | 1.35Å | |
| C1 | O2 | doub | 1.22Å | 1.23Å | |
| O3 | C4 | sing | 1.45Å | 1.44Å | |
| C4 | C7 | sing | 1.53Å | 1.54Å | |
| C4 | C6 | sing | 1.53Å | 1.59Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H53 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| N8 | C9 | sing | 1.47Å | 1.45Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C16 | sing | 1.51Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | O17 | doub | 1.21Å | 1.24Å | |
| C16 | N18 | sing | 1.35Å | 1.34Å | |
| N18 | C19 | sing | 1.48Å | 1.47Å | |
| N18 | C20 | sing | 1.47Å | 1.46Å | |
| C19 | C22 | sing | 1.55Å | 1.54Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | C27 | sing | 1.51Å | 1.52Å | |
| C20 | C21 | sing | 1.54Å | 1.49Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.56Å | 1.47Å | |
| C21 | C24 | sing | 1.54Å | 1.50Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | O23 | sing | 1.44Å | 1.45Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| O23 | C24 | sing | 1.45Å | 1.45Å | |
| C24 | C26 | sing | 1.53Å | 1.50Å | |
| C24 | C25 | sing | 1.53Å | 1.47Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C27 | O28 | doub | 1.21Å | 1.23Å | |
| C27 | N29 | sing | 1.35Å | 1.33Å | |
| N29 | C30 | sing | 1.46Å | 1.46Å | |
| N29 | HN29 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C30 | C37 | sing | 1.51Å | 1.55Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.53Å | 1.56Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.54Å | 1.53Å | |
| C32 | C34 | sing | 1.54Å | 1.53Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C33 | C35 | sing | 1.54Å | 1.52Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.54Å | 1.53Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| O36 | C37 | doub | 1.21Å | 1.42Å | |
| C37 | C40 | sing | 1.49Å | 1.53Å | |
| O38 | C40 | doub | 1.21Å | 1.24Å | |
| N39 | C40 | sing | 1.35Å | 1.33Å | |
| N39 | H391 | sing | 0.97Å | 1.00Å | |
| N39 | H392 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C1 | O3 | 110.3° | 119.9° |
| N8 | C1 | O2 | 122.5° | 120.0° |
| C1 | N8 | C9 | 122.3° | 120.0° |
| C1 | N8 | HN8 | 118.8° | 120.0° |
| O3 | C1 | O2 | 127.1° | 120.0° |
| C1 | O3 | C4 | 125.9° | 117.0° |
| O3 | C4 | C7 | 107.2° | 109.5° |
| O3 | C4 | C6 | 105.7° | 109.5° |
| O3 | C4 | C5 | 117.2° | 109.5° |
| C7 | C4 | C6 | 112.1° | 109.5° |
| C7 | C4 | C5 | 105.8° | 109.5° |
| C4 | C7 | H71 | 109.5° | 109.5° |
| C4 | C7 | H72 | 109.4° | 109.5° |
| C4 | C7 | H73 | 109.5° | 109.5° |
| C6 | C4 | C5 | 108.9° | 109.5° |
| C4 | C6 | H61 | 109.5° | 109.5° |
| C4 | C6 | H62 | 109.4° | 109.4° |
| C4 | C6 | H63 | 109.5° | 109.5° |
| C4 | C5 | H51 | 109.5° | 109.5° |
| C4 | C5 | H52 | 109.5° | 109.5° |
| C4 | C5 | H53 | 109.5° | 109.5° |
| H51 | C5 | H52 | 109.5° | 109.4° |
| H51 | C5 | H53 | 109.5° | 109.5° |
| H52 | C5 | H53 | 109.5° | 109.4° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H63 | 109.5° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.4° |
| H71 | C7 | H72 | 109.5° | 109.4° |
| H71 | C7 | H73 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.4° |
| C9 | N8 | HN8 | 118.8° | 120.0° |
| N8 | C9 | C10 | 109.8° | 109.5° |
| N8 | C9 | C16 | 106.5° | 109.5° |
| N8 | C9 | H9 | 111.5° | 109.5° |
| C10 | C9 | C16 | 108.2° | 109.5° |
| C10 | C9 | H9 | 110.4° | 109.5° |
| C9 | C10 | C12 | 111.8° | 109.5° |
| C9 | C10 | C11 | 112.2° | 109.5° |
| C9 | C10 | H10 | 107.4° | 109.4° |
| C16 | C9 | H9 | 110.3° | 109.5° |
| C9 | C16 | O17 | 120.7° | 120.0° |
| C9 | C16 | N18 | 117.5° | 120.0° |
| C12 | C10 | C11 | 110.4° | 109.5° |
| C12 | C10 | H10 | 107.3° | 109.5° |
| C10 | C12 | C14 | 112.5° | 109.5° |
| C10 | C12 | H121 | 108.7° | 109.5° |
| C10 | C12 | H122 | 108.7° | 109.5° |
| C11 | C10 | H10 | 107.4° | 109.5° |
| C10 | C11 | C13 | 111.5° | 109.5° |
| C10 | C11 | H111 | 108.9° | 109.4° |
| C10 | C11 | H112 | 108.9° | 109.5° |
| C13 | C11 | H111 | 109.0° | 109.5° |
| C13 | C11 | H112 | 109.0° | 109.4° |
| C11 | C13 | C15 | 111.8° | 109.5° |
| C11 | C13 | H131 | 108.9° | 109.4° |
| C11 | C13 | H132 | 108.9° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| C14 | C12 | H121 | 108.7° | 109.5° |
| C14 | C12 | H122 | 108.7° | 109.4° |
| C12 | C14 | C15 | 110.6° | 109.4° |
| C12 | C14 | H141 | 109.2° | 109.5° |
| C12 | C14 | H142 | 109.2° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| C15 | C13 | H131 | 108.9° | 109.5° |
| C15 | C13 | H132 | 108.9° | 109.5° |
| C13 | C15 | C14 | 111.7° | 109.5° |
| C13 | C15 | H151 | 108.9° | 109.5° |
| C13 | C15 | H152 | 108.9° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| C15 | C14 | H141 | 109.2° | 109.4° |
| C15 | C14 | H142 | 109.2° | 109.5° |
| C14 | C15 | H151 | 108.9° | 109.5° |
| C14 | C15 | H152 | 108.9° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| O17 | C16 | N18 | 121.8° | 120.0° |
| C16 | N18 | C19 | 126.4° | 127.1° |
| C16 | N18 | C20 | 121.7° | 127.0° |
| C19 | N18 | C20 | 111.8° | 105.9° |
| N18 | C19 | C22 | 102.5° | 103.6° |
| N18 | C19 | H191 | 111.2° | 110.6° |
| N18 | C19 | H192 | 111.2° | 110.6° |
| N18 | C20 | C27 | 109.7° | 109.9° |
| N18 | C20 | C21 | 102.7° | 107.2° |
| N18 | C20 | H20 | 110.3° | 109.9° |
| C22 | C19 | H191 | 111.2° | 110.6° |
| C22 | C19 | H192 | 111.2° | 110.6° |
| C19 | C22 | C21 | 105.7° | 102.9° |
| C19 | C22 | O23 | 111.3° | 112.5° |
| C19 | C22 | H22 | 115.2° | 116.0° |
| H191 | C19 | H192 | 109.5° | 110.7° |
| C27 | C20 | C21 | 114.6° | 109.9° |
| C27 | C20 | H20 | 109.4° | 109.8° |
| C20 | C27 | O28 | 120.8° | 120.0° |
| C20 | C27 | N29 | 116.5° | 120.0° |
| C21 | C20 | H20 | 110.0° | 110.1° |
| C20 | C21 | C22 | 105.5° | 104.9° |
| C20 | C21 | C24 | 128.3° | 113.4° |
| C20 | C21 | H21 | 110.1° | 115.0° |
| C22 | C21 | C24 | 89.9° | 86.0° |
| C22 | C21 | H21 | 110.4° | 116.6° |
| C21 | C22 | O23 | 87.6° | 85.6° |
| C21 | C22 | H22 | 116.6° | 117.8° |
| C24 | C21 | H21 | 109.9° | 117.0° |
| C21 | C24 | O23 | 86.0° | 86.0° |
| C21 | C24 | C26 | 116.6° | 113.8° |
| C21 | C24 | C25 | 118.4° | 113.8° |
| O23 | C22 | H22 | 116.9° | 117.6° |
| C22 | O23 | C24 | 92.5° | 93.8° |
| O23 | C24 | C26 | 120.7° | 114.0° |
| O23 | C24 | C25 | 111.4° | 113.6° |
| C26 | C24 | C25 | 104.0° | 113.0° |
| C24 | C26 | H261 | 109.5° | 109.4° |
| C24 | C26 | H262 | 109.5° | 109.5° |
| C24 | C26 | H263 | 109.4° | 109.5° |
| C24 | C25 | H251 | 109.5° | 109.5° |
| C24 | C25 | H252 | 109.5° | 109.5° |
| C24 | C25 | H253 | 109.4° | 109.4° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| H261 | C26 | H262 | 109.4° | 109.4° |
| H261 | C26 | H263 | 109.5° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.5° |
| O28 | C27 | N29 | 122.7° | 120.0° |
| C27 | N29 | C30 | 121.0° | 120.0° |
| C27 | N29 | HN29 | 119.5° | 120.0° |
| C30 | N29 | HN29 | 119.5° | 120.0° |
| N29 | C30 | C31 | 109.5° | 109.5° |
| N29 | C30 | C37 | 114.2° | 109.5° |
| N29 | C30 | H30 | 107.3° | 109.5° |
| C31 | C30 | C37 | 112.8° | 109.5° |
| C31 | C30 | H30 | 106.3° | 109.5° |
| C30 | C31 | C32 | 112.9° | 109.5° |
| C30 | C31 | H311 | 108.6° | 109.5° |
| C30 | C31 | H312 | 108.6° | 109.5° |
| C37 | C30 | H30 | 106.2° | 109.4° |
| C30 | C37 | O36 | 109.1° | 119.9° |
| C30 | C37 | C40 | 112.0° | 120.0° |
| C32 | C31 | H311 | 108.6° | 109.5° |
| C32 | C31 | H312 | 108.6° | 109.4° |
| C31 | C32 | C33 | 118.0° | 113.6° |
| C31 | C32 | C34 | 119.7° | 113.6° |
| C31 | C32 | H32 | 108.9° | 112.8° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| C33 | C32 | C34 | 90.0° | 87.1° |
| C33 | C32 | H32 | 109.4° | 113.6° |
| C32 | C33 | C35 | 88.2° | 87.1° |
| C32 | C33 | H331 | 114.5° | 113.6° |
| C32 | C33 | H332 | 114.5° | 113.6° |
| C34 | C32 | H32 | 109.4° | 113.8° |
| C32 | C34 | C35 | 88.0° | 87.1° |
| C32 | C34 | H341 | 114.5° | 113.6° |
| C32 | C34 | H342 | 114.5° | 113.7° |
| C35 | C33 | H331 | 114.5° | 113.6° |
| C35 | C33 | H332 | 114.5° | 113.6° |
| C33 | C35 | C34 | 89.9° | 87.1° |
| C33 | C35 | H351 | 114.1° | 113.6° |
| C33 | C35 | H352 | 114.1° | 113.6° |
| H331 | C33 | H332 | 109.5° | 113.0° |
| C35 | C34 | H341 | 114.5° | 113.5° |
| C35 | C34 | H342 | 114.6° | 113.6° |
| C34 | C35 | H351 | 114.1° | 113.6° |
| C34 | C35 | H352 | 114.1° | 113.6° |
| H341 | C34 | H342 | 109.5° | 113.0° |
| H351 | C35 | H352 | 109.4° | 112.9° |
| O36 | C37 | C40 | 104.8° | 120.0° |
| C37 | C40 | O38 | 117.4° | 120.0° |
| C37 | C40 | N39 | 119.4° | 120.0° |
| O38 | C40 | N39 | 123.2° | 120.0° |
| C40 | N39 | H391 | 120.0° | 120.0° |
| C40 | N39 | H392 | 120.0° | 120.0° |
| H391 | N39 | H392 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C1 | O3 | O2 | 177.0° | 179.7° |
| N8 | C1 | O3 | C4 | 164.6° | 180.0° |
| C1 | N8 | C9 | HN8 | 180.0° | 180.0° |
| C1 | N8 | C9 | C10 | 160.2° | 85.0° |
| C1 | N8 | C9 | C16 | 82.8° | 155.0° |
| C1 | N8 | C9 | H9 | 37.6° | 35.0° |
| C1 | O3 | C4 | C7 | 78.5° | 60.0° |
| C1 | O3 | C4 | C6 | 161.7° | 60.0° |
| C1 | O3 | C4 | C5 | 40.2° | 180.0° |
| O3 | C1 | N8 | C9 | 178.7° | 180.0° |
| O3 | C1 | N8 | HN8 | 1.3° | 0.0° |
| O2 | C1 | O3 | C4 | 18.4° | 0.3° |
| O2 | C1 | N8 | C9 | 4.1° | 0.3° |
| O2 | C1 | N8 | HN8 | 175.9° | 179.7° |
| O3 | C4 | C7 | C6 | 115.6° | 120.0° |
| O3 | C4 | C7 | C5 | 125.8° | 120.0° |
| O3 | C4 | C6 | C5 | 126.8° | 120.0° |
| O3 | C4 | C5 | H51 | 180.0° | 60.0° |
| O3 | C4 | C5 | H52 | 60.0° | 180.0° |
| O3 | C4 | C5 | H53 | 60.0° | 60.0° |
| O3 | C4 | C6 | H61 | 180.0° | 60.0° |
| O3 | C4 | C6 | H62 | 60.0° | 180.0° |
| O3 | C4 | C6 | H63 | 60.0° | 60.0° |
| O3 | C4 | C7 | H71 | 180.0° | 60.0° |
| O3 | C4 | C7 | H72 | 60.0° | 180.0° |
| O3 | C4 | C7 | H73 | 60.0° | 60.0° |
| C7 | C4 | C6 | C5 | 116.7° | 120.0° |
| C7 | C4 | C5 | H51 | 60.6° | 180.0° |
| C7 | C4 | C5 | H52 | 59.5° | 60.0° |
| C7 | C4 | C5 | H53 | 179.4° | 60.0° |
| C7 | C4 | C6 | H61 | 63.5° | 60.0° |
| C7 | C4 | C6 | H62 | 176.5° | 60.1° |
| C7 | C4 | C6 | H63 | 56.5° | 180.0° |
| C4 | C7 | H71 | H72 | 120.0° | 120.0° |
| C4 | C7 | H71 | H73 | 120.0° | 120.1° |
| C4 | C7 | H72 | H73 | 120.0° | 120.0° |
| C6 | C4 | C5 | H51 | 60.1° | 60.0° |
| C6 | C4 | C5 | H52 | 179.9° | 60.0° |
| C6 | C4 | C5 | H53 | 59.9° | 180.0° |
| C4 | C6 | H61 | H62 | 120.0° | 120.0° |
| C4 | C6 | H61 | H63 | 120.0° | 120.0° |
| C4 | C6 | H62 | H63 | 120.0° | 119.9° |
| C6 | C4 | C7 | H71 | 64.5° | 180.0° |
| C6 | C4 | C7 | H72 | 55.6° | 60.0° |
| C6 | C4 | C7 | H73 | 175.5° | 59.9° |
| C4 | C5 | H51 | H52 | 120.0° | 120.0° |
| C4 | C5 | H51 | H53 | 120.0° | 120.1° |
| C4 | C5 | H52 | H53 | 120.0° | 120.0° |
| C5 | C4 | C6 | H61 | 53.3° | 180.0° |
| C5 | C4 | C6 | H62 | 66.7° | 60.0° |
| C5 | C4 | C6 | H63 | 173.3° | 60.0° |
| C5 | C4 | C7 | H71 | 54.2° | 60.0° |
| C5 | C4 | C7 | H72 | 174.2° | 60.0° |
| C5 | C4 | C7 | H73 | 65.8° | 180.0° |
| H51 | C5 | H52 | H53 | 120.0° | 119.9° |
| H61 | C6 | H62 | H63 | 120.0° | 120.1° |
| H71 | C7 | H72 | H73 | 120.0° | 120.0° |
| N8 | C9 | C10 | C16 | 115.9° | 120.0° |
| N8 | C9 | C10 | H9 | 123.3° | 120.0° |
| N8 | C9 | C16 | H9 | 121.1° | 120.0° |
| N8 | C9 | C10 | C12 | 58.8° | 59.3° |
| N8 | C9 | C10 | C11 | 176.5° | 179.3° |
| N8 | C9 | C10 | H10 | 58.7° | 60.8° |
| N8 | C9 | C16 | O17 | 59.8° | 33.2° |
| N8 | C9 | C16 | N18 | 116.8° | 146.8° |
| HN8 | N8 | C9 | C10 | 19.8° | 95.0° |
| HN8 | N8 | C9 | C16 | 97.2° | 25.0° |
| HN8 | N8 | C9 | H9 | 142.4° | 145.0° |
| C10 | C9 | C16 | H9 | 120.9° | 120.0° |
| C9 | C10 | C12 | C11 | 125.7° | 120.0° |
| C9 | C10 | C12 | H10 | 117.5° | 120.0° |
| C9 | C10 | C11 | H10 | 117.8° | 120.0° |
| C9 | C10 | C11 | C13 | 179.5° | 180.0° |
| C9 | C10 | C11 | H111 | 59.1° | 60.0° |
| C9 | C10 | C11 | H112 | 60.2° | 60.0° |
| C9 | C10 | C12 | C14 | 177.9° | 180.0° |
| C9 | C10 | C12 | H121 | 61.6° | 60.0° |
| C9 | C10 | C12 | H122 | 57.5° | 60.0° |
| C10 | C9 | C16 | O17 | 58.2° | 86.8° |
| C10 | C9 | C16 | N18 | 125.2° | 93.2° |
| C16 | C9 | C10 | C12 | 174.7° | 179.3° |
| C16 | C9 | C10 | C11 | 60.6° | 60.7° |
| C16 | C9 | C10 | H10 | 57.2° | 59.2° |
| C9 | C16 | O17 | N18 | 176.4° | 179.9° |
| C9 | C16 | N18 | C19 | 3.4° | 4.6° |
| C9 | C16 | N18 | C20 | 180.0° | 175.6° |
| H9 | C9 | C10 | C12 | 64.5° | 60.7° |
| H9 | C9 | C10 | C11 | 60.2° | 59.3° |
| H9 | C9 | C10 | H10 | 178.0° | 179.2° |
| H9 | C9 | C16 | O17 | 179.1° | 153.2° |
| H9 | C9 | C16 | N18 | 4.4° | 26.8° |
| C12 | C10 | C11 | H10 | 116.7° | 120.1° |
| C12 | C10 | C11 | C13 | 55.1° | 60.0° |
| C12 | C10 | C11 | H111 | 175.4° | 180.0° |
| C12 | C10 | C11 | H112 | 65.3° | 59.9° |
| C10 | C12 | C14 | H121 | 120.5° | 120.0° |
| C10 | C12 | C14 | H122 | 120.4° | 119.9° |
| C10 | C12 | H121 | H122 | 118.6° | 120.0° |
| C10 | C12 | C14 | C15 | 55.7° | 60.0° |
| C10 | C12 | C14 | H141 | 175.9° | 180.0° |
| C10 | C12 | C14 | H142 | 64.5° | 60.0° |
| C10 | C11 | C13 | H111 | 120.3° | 120.0° |
| C10 | C11 | C13 | H112 | 120.3° | 120.0° |
| C10 | C11 | H111 | H112 | 119.0° | 120.0° |
| C11 | C10 | C12 | C14 | 56.4° | 60.1° |
| C11 | C10 | C12 | H121 | 64.0° | 60.0° |
| C11 | C10 | C12 | H122 | 176.9° | 180.0° |
| C10 | C11 | C13 | C15 | 54.4° | 60.0° |
| C10 | C11 | C13 | H131 | 65.9° | 60.0° |
| C10 | C11 | C13 | H132 | 174.8° | 179.9° |
| H10 | C10 | C11 | C13 | 61.7° | 60.0° |
| H10 | C10 | C11 | H111 | 58.7° | 60.0° |
| H10 | C10 | C11 | H112 | 178.0° | NaN° |
| H10 | C10 | C12 | C14 | 60.4° | 60.0° |
| H10 | C10 | C12 | H121 | 179.2° | NaN° |
| H10 | C10 | C12 | H122 | 60.1° | 60.0° |
| C13 | C11 | H111 | H112 | 119.1° | 120.0° |
| C11 | C13 | C15 | H131 | 120.4° | 120.0° |
| C11 | C13 | C15 | H132 | 120.4° | 120.0° |
| C11 | C13 | H131 | H132 | 119.0° | 120.0° |
| C11 | C13 | C15 | C14 | 53.7° | 60.0° |
| C11 | C13 | C15 | H151 | 174.0° | 180.0° |
| C11 | C13 | C15 | H152 | 66.7° | 60.0° |
| H111 | C11 | C13 | C15 | 174.7° | 180.0° |
| H111 | C11 | C13 | H131 | 54.4° | 60.0° |
| H111 | C11 | C13 | H132 | 64.9° | 60.0° |
| H112 | C11 | C13 | C15 | 65.9° | 60.0° |
| H112 | C11 | C13 | H131 | 173.8° | 180.0° |
| H112 | C11 | C13 | H132 | 54.5° | 60.1° |
| C14 | C12 | H121 | H122 | 118.6° | 120.0° |
| C12 | C14 | C15 | C13 | 53.8° | 60.0° |
| C12 | C14 | C15 | H141 | 120.2° | 120.0° |
| C12 | C14 | C15 | H142 | 120.2° | 120.0° |
| C12 | C14 | H141 | H142 | 119.5° | 120.0° |
| C12 | C14 | C15 | H151 | 174.2° | 180.0° |
| C12 | C14 | C15 | H152 | 66.5° | 60.0° |
| H121 | C12 | C14 | C15 | 64.8° | 60.0° |
| H121 | C12 | C14 | H141 | 55.4° | 59.9° |
| H121 | C12 | C14 | H142 | 175.0° | 180.0° |
| H122 | C12 | C14 | C15 | 176.1° | 180.0° |
| H122 | C12 | C14 | H141 | 63.7° | 60.1° |
| H122 | C12 | C14 | H142 | 55.9° | 60.0° |
| C15 | C13 | H131 | H132 | 118.9° | 120.1° |
| C13 | C15 | C14 | H151 | 120.3° | 120.0° |
| C13 | C15 | C14 | H152 | 120.3° | 120.0° |
| C13 | C15 | C14 | H141 | 174.0° | 180.0° |
| C13 | C15 | C14 | H142 | 66.4° | 60.0° |
| C13 | C15 | H151 | H152 | 119.0° | 120.0° |
| H131 | C13 | C15 | C14 | 66.7° | 60.0° |
| H131 | C13 | C15 | H151 | 53.6° | 60.1° |
| H131 | C13 | C15 | H152 | 173.0° | 180.0° |
| H132 | C13 | C15 | C14 | 174.0° | 180.0° |
| H132 | C13 | C15 | H151 | 65.6° | 60.0° |
| H132 | C13 | C15 | H152 | 53.7° | 60.0° |
| C15 | C14 | H141 | H142 | 119.4° | 120.0° |
| C14 | C15 | H151 | H152 | 119.0° | 120.0° |
| H141 | C14 | C15 | H151 | 65.7° | 60.0° |
| H141 | C14 | C15 | H152 | 53.7° | 60.0° |
| H142 | C14 | C15 | H151 | 54.0° | 60.0° |
| H142 | C14 | C15 | H152 | 173.3° | 180.0° |
| O17 | C16 | N18 | C19 | 179.9° | 175.3° |
| O17 | C16 | N18 | C20 | 3.5° | 4.4° |
| C16 | N18 | C19 | C20 | 176.8° | 179.8° |
| C16 | N18 | C19 | C22 | 178.5° | 140.8° |
| C16 | N18 | C19 | H191 | 62.7° | 22.3° |
| C16 | N18 | C19 | H192 | 59.6° | 100.7° |
| C16 | N18 | C20 | C27 | 76.2° | 87.0° |
| C16 | N18 | C20 | C21 | 161.5° | 153.6° |
| C16 | N18 | C20 | H20 | 44.4° | 34.0° |
| N18 | C19 | C22 | H191 | 118.9° | 118.5° |
| N18 | C19 | C22 | H192 | 118.9° | 118.6° |
| N18 | C19 | H191 | H192 | 123.3° | 123.0° |
| C19 | N18 | C20 | C27 | 100.8° | 92.8° |
| C19 | N18 | C20 | C21 | 21.5° | 26.6° |
| C19 | N18 | C20 | H20 | 138.6° | 146.2° |
| N18 | C19 | C22 | C21 | 19.4° | 36.3° |
| N18 | C19 | C22 | O23 | 113.0° | 54.2° |
| N18 | C19 | C22 | H22 | 110.9° | 166.4° |
| C20 | N18 | C19 | C22 | 1.6° | 39.4° |
| C20 | N18 | C19 | H191 | 120.5° | 157.9° |
| C20 | N18 | C19 | H192 | 117.2° | 79.1° |
| N18 | C20 | C27 | C21 | 114.9° | 117.7° |
| N18 | C20 | C27 | H20 | 121.1° | 121.0° |
| N18 | C20 | C21 | H20 | 117.4° | 119.5° |
| N18 | C20 | C21 | C22 | 33.3° | 3.1° |
| N18 | C20 | C21 | C24 | 69.2° | 89.0° |
| N18 | C20 | C21 | H21 | 152.4° | 132.6° |
| N18 | C20 | C27 | O28 | 61.8° | 18.6° |
| N18 | C20 | C27 | N29 | 118.5° | 161.5° |
| C22 | C19 | H191 | H192 | 123.3° | 122.9° |
| C19 | C22 | C21 | C20 | 33.3° | 20.1° |
| C19 | C22 | C21 | O23 | 111.4° | 112.1° |
| C19 | C22 | C21 | H22 | 129.5° | 128.9° |
| C19 | C22 | C21 | C24 | 96.7° | 133.3° |
| C19 | C22 | C21 | H21 | 152.1° | 108.5° |
| C19 | C22 | O23 | H22 | 135.3° | 138.7° |
| C19 | C22 | O23 | C24 | 90.7° | 124.7° |
| H191 | C19 | C22 | C21 | 99.5° | 154.8° |
| H191 | C19 | C22 | O23 | 5.8° | 64.3° |
| H191 | C19 | C22 | H22 | 130.3° | 75.1° |
| H192 | C19 | C22 | C21 | 138.3° | 82.2° |
| H192 | C19 | C22 | O23 | 128.1° | 172.8° |
| H192 | C19 | C22 | H22 | 8.0° | 47.9° |
| C27 | C20 | C21 | H20 | 123.7° | 121.1° |
| C27 | C20 | C21 | C22 | 85.6° | 116.2° |
| C27 | C20 | C21 | C24 | 171.9° | 151.6° |
| C27 | C20 | C21 | H21 | 33.5° | 13.2° |
| C20 | C27 | O28 | N29 | 179.7° | 179.9° |
| C20 | C27 | N29 | C30 | 178.9° | 179.9° |
| C20 | C27 | N29 | HN29 | 1.1° | 0.0° |
| C20 | C21 | C22 | C24 | 130.0° | 113.2° |
| C20 | C21 | C22 | H21 | 118.8° | 128.5° |
| C20 | C21 | C24 | H21 | 138.5° | 137.5° |
| C20 | C21 | C22 | O23 | 144.7° | 92.0° |
| C20 | C21 | C22 | H22 | 96.2° | 149.0° |
| C20 | C21 | C24 | O23 | 124.5° | 83.6° |
| C20 | C21 | C24 | C26 | 2.0° | 31.0° |
| C20 | C21 | C24 | C25 | 123.3° | 162.3° |
| C21 | C20 | C27 | O28 | 53.1° | 99.1° |
| C21 | C20 | C27 | N29 | 126.6° | 80.8° |
| H20 | C20 | C21 | C22 | 150.7° | 122.7° |
| H20 | C20 | C21 | C24 | 48.2° | 30.5° |
| H20 | C20 | C21 | H21 | 90.3° | 107.9° |
| H20 | C20 | C27 | O28 | 177.1° | 139.6° |
| H20 | C20 | C27 | N29 | 2.6° | 40.4° |
| C22 | C21 | C24 | H21 | 111.7° | 117.9° |
| C21 | C22 | O23 | H22 | 118.8° | 119.2° |
| C22 | C21 | C24 | O23 | 14.7° | 21.0° |
| C22 | C21 | C24 | C26 | 107.8° | 135.6° |
| C22 | C21 | C24 | C25 | 126.9° | 93.1° |
| C24 | C21 | C22 | H22 | 133.9° | 97.8° |
| C21 | C24 | O23 | C26 | 118.7° | 114.3° |
| C21 | C24 | O23 | C25 | 119.0° | 114.3° |
| C21 | C24 | C26 | C25 | 132.3° | 131.8° |
| C21 | C24 | C25 | H251 | 180.0° | 60.0° |
| C21 | C24 | C25 | H252 | 60.0° | 180.0° |
| C21 | C24 | C25 | H253 | 60.0° | 60.0° |
| C21 | C24 | C26 | H261 | 180.0° | 60.1° |
| C21 | C24 | C26 | H262 | 60.0° | 180.0° |
| C21 | C24 | C26 | H263 | 60.0° | 60.0° |
| H21 | C21 | C22 | O23 | 96.4° | 139.4° |
| H21 | C21 | C22 | H22 | 22.7° | 20.5° |
| H21 | C21 | C24 | O23 | 97.0° | 138.9° |
| H21 | C21 | C24 | C26 | 140.5° | 106.6° |
| H21 | C21 | C24 | C25 | 15.2° | 24.8° |
| C22 | O23 | C24 | C26 | 103.8° | 137.1° |
| C22 | O23 | C24 | C25 | 133.9° | 91.5° |
| H22 | C22 | O23 | C24 | 134.0° | 96.7° |
| O23 | C24 | C26 | C25 | 125.8° | 131.8° |
| O23 | C24 | C25 | H251 | 82.7° | 156.2° |
| O23 | C24 | C25 | H252 | 37.3° | 83.7° |
| O23 | C24 | C25 | H253 | 157.3° | 36.3° |
| O23 | C24 | C26 | H261 | 78.1° | 36.4° |
| O23 | C24 | C26 | H262 | 161.9° | 83.5° |
| O23 | C24 | C26 | H263 | 41.9° | 156.4° |
| C26 | C24 | C25 | H251 | 48.8° | 71.8° |
| C26 | C24 | C25 | H252 | 168.8° | 48.2° |
| C26 | C24 | C25 | H253 | 71.2° | 168.2° |
| C24 | C26 | H261 | H262 | 120.0° | 119.9° |
| C24 | C26 | H261 | H263 | 120.0° | 120.0° |
| C24 | C26 | H262 | H263 | 120.0° | 120.0° |
| C24 | C25 | H251 | H252 | 120.0° | 120.0° |
| C24 | C25 | H251 | H253 | 120.0° | 120.0° |
| C24 | C25 | H252 | H253 | 120.0° | 120.0° |
| C25 | C24 | C26 | H261 | 47.7° | 168.2° |
| C25 | C24 | C26 | H262 | 72.3° | 48.3° |
| C25 | C24 | C26 | H263 | 167.7° | 71.8° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
| H261 | C26 | H262 | H263 | 120.0° | 120.1° |
| O28 | C27 | N29 | C30 | 1.4° | 0.0° |
| O28 | C27 | N29 | HN29 | 178.6° | 179.9° |
| C27 | N29 | C30 | HN29 | 180.0° | 180.0° |
| C27 | N29 | C30 | C31 | 130.1° | 155.0° |
| C27 | N29 | C30 | C37 | 102.3° | 85.0° |
| C27 | N29 | C30 | H30 | 15.1° | 35.0° |
| N29 | C30 | C31 | C37 | 128.4° | 120.0° |
| N29 | C30 | C31 | H30 | 115.6° | 120.0° |
| N29 | C30 | C37 | H30 | 118.0° | 120.0° |
| N29 | C30 | C31 | C32 | 53.8° | 65.0° |
| N29 | C30 | C31 | H311 | 66.7° | 55.0° |
| N29 | C30 | C31 | H312 | 174.3° | 175.0° |
| N29 | C30 | C37 | O36 | 42.4° | 15.0° |
| N29 | C30 | C37 | C40 | 158.0° | 165.0° |
| HN29 | N29 | C30 | C31 | 49.9° | 25.0° |
| HN29 | N29 | C30 | C37 | 77.7° | 95.0° |
| HN29 | N29 | C30 | H30 | 164.9° | 145.1° |
| C31 | C30 | C37 | H30 | 116.1° | 120.0° |
| C30 | C31 | C32 | H311 | 120.5° | 120.0° |
| C30 | C31 | C32 | H312 | 120.5° | 120.0° |
| C30 | C31 | H311 | H312 | 118.4° | 120.0° |
| C30 | C31 | C32 | C33 | 77.8° | 175.0° |
| C30 | C31 | C32 | C34 | 174.5° | 87.5° |
| C30 | C31 | C32 | H32 | 47.6° | 43.8° |
| C31 | C30 | C37 | O36 | 168.4° | 105.0° |
| C31 | C30 | C37 | C40 | 76.0° | 75.0° |
| C37 | C30 | C31 | C32 | 177.8° | 175.0° |
| C37 | C30 | C31 | H311 | 61.7° | 65.0° |
| C37 | C30 | C31 | H312 | 57.3° | 55.0° |
| C30 | C37 | O36 | C40 | 120.1° | 180.0° |
| C30 | C37 | C40 | O38 | 78.7° | 0.0° |
| C30 | C37 | C40 | N39 | 101.1° | 180.0° |
| H30 | C30 | C31 | C32 | 61.8° | 55.0° |
| H30 | C30 | C31 | H311 | 177.7° | 175.0° |
| H30 | C30 | C31 | H312 | 58.7° | 65.0° |
| H30 | C30 | C37 | O36 | 75.6° | 135.0° |
| H30 | C30 | C37 | C40 | 40.0° | 45.0° |
| C32 | C31 | H311 | H312 | 118.4° | 119.9° |
| C31 | C32 | C33 | C34 | 124.2° | 114.5° |
| C31 | C32 | C33 | H32 | 125.2° | 130.8° |
| C31 | C32 | C34 | H32 | 126.7° | 130.9° |
| C31 | C32 | C33 | C35 | 139.1° | 140.0° |
| C31 | C32 | C33 | H331 | 22.9° | 25.4° |
| C31 | C32 | C33 | H332 | 104.7° | 105.5° |
| C31 | C32 | C34 | C35 | 137.6° | 140.0° |
| C31 | C32 | C34 | H341 | 106.3° | 105.6° |
| C31 | C32 | C34 | H342 | 21.4° | 25.4° |
| H311 | C31 | C32 | C33 | 161.7° | 65.0° |
| H311 | C31 | C32 | C34 | 54.0° | 32.5° |
| H311 | C31 | C32 | H32 | 72.9° | 163.8° |
| H312 | C31 | C32 | C33 | 42.7° | 55.0° |
| H312 | C31 | C32 | C34 | 65.0° | 152.5° |
| H312 | C31 | C32 | H32 | 168.1° | 76.2° |
| C33 | C32 | C34 | H32 | 110.6° | 114.6° |
| C32 | C33 | C35 | H331 | 116.2° | 114.6° |
| C32 | C33 | C35 | H332 | 116.2° | 114.5° |
| C32 | C33 | H331 | H332 | 130.1° | 131.3° |
| C33 | C32 | C34 | C35 | 14.8° | 25.5° |
| C33 | C32 | C34 | H341 | 131.0° | 139.9° |
| C33 | C32 | C34 | H342 | 101.3° | 89.1° |
| C32 | C33 | C35 | H351 | 131.4° | 140.0° |
| C32 | C33 | C35 | H352 | 101.7° | 89.1° |
| C34 | C32 | C33 | H331 | 101.3° | 89.0° |
| C34 | C32 | C33 | H332 | 131.1° | 140.0° |
| C32 | C34 | C35 | H341 | 116.2° | 114.5° |
| C32 | C34 | C35 | H342 | 116.2° | 114.6° |
| C32 | C34 | H341 | H342 | 130.2° | 131.3° |
| C32 | C34 | C35 | H351 | 131.4° | 140.0° |
| C32 | C34 | C35 | H352 | 101.7° | 89.1° |
| H32 | C32 | C33 | C35 | 95.7° | 89.2° |
| H32 | C32 | C33 | H331 | 148.1° | 156.2° |
| H32 | C32 | C33 | H332 | 20.5° | 25.2° |
| H32 | C32 | C34 | C35 | 95.8° | 89.1° |
| H32 | C32 | C34 | H341 | 20.4° | 25.3° |
| H32 | C32 | C34 | H342 | 148.1° | 156.3° |
| C35 | C33 | H331 | H332 | 130.2° | 131.2° |
| C33 | C35 | C34 | H351 | 116.6° | 114.5° |
| C33 | C35 | C34 | H352 | 116.6° | 114.5° |
| C33 | C35 | C34 | H341 | 131.0° | 140.0° |
| C33 | C35 | C34 | H342 | 101.3° | 89.1° |
| C33 | C35 | H351 | H352 | 129.3° | 131.2° |
| H331 | C33 | C35 | C34 | 101.3° | 89.1° |
| H331 | C33 | C35 | H351 | 15.2° | 25.4° |
| H331 | C33 | C35 | H352 | 142.1° | 156.3° |
| H332 | C33 | C35 | C34 | 131.0° | 140.0° |
| H332 | C33 | C35 | H351 | 112.4° | 105.5° |
| H332 | C33 | C35 | H352 | 14.5° | 25.4° |
| C35 | C34 | H341 | H342 | 130.2° | 131.3° |
| C34 | C35 | H351 | H352 | 129.2° | 131.3° |
| H341 | C34 | C35 | H351 | 112.4° | 105.5° |
| H341 | C34 | C35 | H352 | 14.5° | 25.4° |
| H342 | C34 | C35 | H351 | 15.3° | 25.4° |
| H342 | C34 | C35 | H352 | 142.2° | 156.4° |
| O36 | C37 | C40 | O38 | 163.1° | 180.0° |
| O36 | C37 | C40 | N39 | 17.1° | 0.0° |
| C37 | C40 | O38 | N39 | 179.8° | 180.0° |
| C37 | C40 | N39 | H391 | 179.8° | 0.0° |
| C37 | C40 | N39 | H392 | 0.1° | 180.0° |
| O38 | C40 | N39 | H391 | 0.0° | 180.0° |
| O38 | C40 | N39 | H392 | 180.0° | 0.0° |
| C40 | N39 | H391 | H392 | 180.0° | 180.0° |
