C3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.31Å | 1.43Å | |
| C2 | C3 | sing | 1.51Å | 1.67Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | O4 | sing | 1.35Å | 1.43Å | |
| C5 | O6 | doub | 1.21Å | 1.36Å | |
| C5 | N7 | sing | 1.35Å | 1.35Å | |
| C1 | H11A | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | O4 | sing | 1.45Å | 1.62Å | |
| C3 | H31A | sing | 1.09Å | 1.10Å | |
| C3 | H32A | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C8 | N7 | sing | 1.47Å | 1.46Å | |
| C8 | C16 | sing | 1.51Å | 1.49Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.59Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.55Å | 1.54Å | |
| C11 | C15 | sing | 1.55Å | 1.50Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | N14 | sing | 1.48Å | 1.46Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| N14 | C15 | sing | 1.49Å | 1.43Å | |
| N14 | H14 | sing | 1.01Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | O17 | doub | 1.21Å | 1.36Å | |
| C16 | C18 | sing | 1.48Å | 1.42Å | |
| C18 | N19 | doub | 1.31Å | 1.30Å | Aromatic |
| C18 | N41 | sing | 1.35Å | 1.37Å | Aromatic |
| N19 | O20 | sing | 1.21Å | 1.33Å | Aromatic |
| O20 | C21 | sing | 1.34Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.36Å | |
| C21 | N41 | doub | 1.31Å | 1.33Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.49Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.38Å | 1.51Å | Aromatic |
| C23 | C28 | doub | 1.38Å | 1.43Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.46Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.40Å | 1.46Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.39Å | 1.44Å | Aromatic |
| C26 | C29 | sing | 1.48Å | 1.44Å | |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | O30 | doub | 1.22Å | 1.14Å | |
| C29 | N31 | sing | 1.35Å | 1.31Å | |
| N31 | C32 | sing | 1.47Å | 1.41Å | |
| N31 | H31 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.54Å | 1.48Å | |
| C32 | C40 | sing | 1.54Å | 1.62Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.51Å | 1.45Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | doub | 1.38Å | 1.45Å | Aromatic |
| C34 | C39 | sing | 1.38Å | 1.45Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.44Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | doub | 1.38Å | 1.47Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | C38 | sing | 1.38Å | 1.45Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | C39 | doub | 1.38Å | 1.44Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | C40 | sing | 1.51Å | 1.50Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 135.9° | 120.0° |
| C1 | C2 | H2 | 112.0° | 120.0° |
| C2 | C1 | H11A | 125.4° | 120.0° |
| C2 | C1 | H12 | 109.1° | 120.0° |
| C3 | C2 | H2 | 112.0° | 120.0° |
| C2 | C3 | O4 | 130.1° | 109.5° |
| C2 | C3 | H31A | 98.3° | 109.5° |
| C2 | C3 | H32A | 103.1° | 109.4° |
| O4 | C5 | O6 | 112.6° | 120.0° |
| O4 | C5 | N7 | 139.4° | 120.0° |
| C5 | O4 | C3 | 116.1° | 120.0° |
| O6 | C5 | N7 | 106.2° | 120.0° |
| C5 | N7 | C8 | 147.6° | 120.0° |
| C5 | N7 | HN7 | 106.2° | 120.0° |
| H11A | C1 | H12 | 125.4° | 120.0° |
| O4 | C3 | H31A | 98.3° | 109.5° |
| O4 | C3 | H32A | 103.1° | 109.5° |
| H31A | C3 | H32A | 127.5° | 109.5° |
| C9 | C8 | N7 | 106.2° | 109.5° |
| C9 | C8 | C16 | 121.6° | 109.4° |
| C9 | C8 | H8 | 106.9° | 109.5° |
| C8 | C9 | C10 | 109.5° | 109.4° |
| C8 | C9 | H91 | 109.5° | 109.5° |
| C8 | C9 | H92 | 109.5° | 109.5° |
| N7 | C8 | C16 | 118.0° | 109.4° |
| N7 | C8 | H8 | 112.0° | 109.5° |
| C8 | N7 | HN7 | 106.2° | 120.0° |
| C16 | C8 | H8 | 90.6° | 109.5° |
| C8 | C16 | O17 | 112.8° | 120.0° |
| C8 | C16 | C18 | 129.0° | 120.0° |
| C10 | C9 | H91 | 109.5° | 109.5° |
| C10 | C9 | H92 | 109.5° | 109.4° |
| C9 | C10 | C11 | 117.8° | 109.5° |
| C9 | C10 | H101 | 104.9° | 109.5° |
| C9 | C10 | H102 | 106.8° | 109.4° |
| H91 | C9 | H92 | 109.5° | 109.4° |
| C11 | C10 | H101 | 104.9° | 109.4° |
| C11 | C10 | H102 | 106.8° | 109.5° |
| C10 | C11 | C12 | 119.0° | 110.7° |
| C10 | C11 | C15 | 110.5° | 110.7° |
| C10 | C11 | H11 | 100.5° | 110.7° |
| H101 | C10 | H102 | 116.2° | 109.5° |
| C12 | C11 | C15 | 104.9° | 103.1° |
| C12 | C11 | H11 | 106.7° | 110.7° |
| C11 | C12 | C13 | 102.5° | 105.1° |
| C11 | C12 | H121 | 113.3° | 110.3° |
| C11 | C12 | H122 | 111.9° | 110.3° |
| C15 | C11 | H11 | 115.8° | 110.7° |
| C11 | C15 | N14 | 103.9° | 103.1° |
| C11 | C15 | H151 | 112.6° | 111.0° |
| C11 | C15 | H152 | 111.4° | 110.5° |
| C13 | C12 | H121 | 113.3° | 110.3° |
| C13 | C12 | H122 | 111.8° | 110.3° |
| C12 | C13 | N14 | 107.6° | 107.1° |
| C12 | C13 | H131 | 110.5° | 109.9° |
| C12 | C13 | H132 | 110.1° | 110.0° |
| H121 | C12 | H122 | 104.2° | 110.4° |
| N14 | C13 | H131 | 110.5° | 109.9° |
| N14 | C13 | H132 | 110.1° | 109.9° |
| C13 | N14 | C15 | 107.2° | 106.0° |
| C13 | N14 | H14 | 110.2° | 106.7° |
| H131 | C13 | H132 | 108.0° | 110.0° |
| C15 | N14 | H14 | 110.2° | 106.8° |
| N14 | C15 | H151 | 112.6° | 110.7° |
| N14 | C15 | H152 | 111.3° | 110.7° |
| H151 | C15 | H152 | 105.2° | 110.7° |
| O17 | C16 | C18 | 101.1° | 120.0° |
| C16 | C18 | N19 | 124.2° | 126.5° |
| C16 | C18 | N41 | 126.9° | 126.4° |
| N19 | C18 | N41 | 108.9° | 107.1° |
| C18 | N19 | O20 | 110.6° | 110.1° |
| C18 | N41 | C21 | 106.0° | 105.6° |
| N19 | O20 | C21 | 105.4° | 110.0° |
| O20 | C21 | C22 | 124.8° | 126.4° |
| O20 | C21 | N41 | 109.1° | 107.1° |
| C22 | C21 | N41 | 126.1° | 126.5° |
| C21 | C22 | C23 | 111.2° | 109.4° |
| C21 | C22 | H221 | 108.5° | 109.5° |
| C21 | C22 | H222 | 108.9° | 109.5° |
| C23 | C22 | H221 | 108.5° | 109.5° |
| C23 | C22 | H222 | 108.9° | 109.4° |
| C22 | C23 | C24 | 119.3° | 119.9° |
| C22 | C23 | C28 | 121.4° | 119.8° |
| H221 | C22 | H222 | 110.9° | 109.5° |
| C24 | C23 | C28 | 119.3° | 120.3° |
| C23 | C24 | C25 | 120.1° | 120.2° |
| C23 | C24 | H24 | 120.0° | 119.9° |
| C23 | C28 | C27 | 119.6° | 120.1° |
| C23 | C28 | H28 | 120.2° | 119.9° |
| C25 | C24 | H24 | 120.0° | 119.9° |
| C24 | C25 | C26 | 117.5° | 119.8° |
| C24 | C25 | H25 | 121.3° | 120.1° |
| C26 | C25 | H25 | 121.3° | 120.1° |
| C25 | C26 | C27 | 120.0° | 119.7° |
| C25 | C26 | C29 | 122.8° | 120.1° |
| C27 | C26 | C29 | 117.2° | 120.2° |
| C26 | C27 | C28 | 123.5° | 119.9° |
| C26 | C27 | H27 | 118.2° | 120.1° |
| C26 | C29 | O30 | 123.6° | 120.0° |
| C26 | C29 | N31 | 110.7° | 120.1° |
| C28 | C27 | H27 | 118.2° | 120.1° |
| C27 | C28 | H28 | 120.2° | 119.9° |
| O30 | C29 | N31 | 125.7° | 120.0° |
| C29 | N31 | C32 | 139.0° | 120.0° |
| C29 | N31 | H31 | 110.5° | 120.0° |
| C32 | N31 | H31 | 110.5° | 120.0° |
| N31 | C32 | C33 | 126.2° | 110.8° |
| N31 | C32 | C40 | 115.7° | 110.8° |
| N31 | C32 | H32 | 87.3° | 110.7° |
| C33 | C32 | C40 | 110.2° | 102.4° |
| C33 | C32 | H32 | 97.3° | 110.9° |
| C32 | C33 | C34 | 105.6° | 105.2° |
| C32 | C33 | H331 | 111.7° | 110.3° |
| C32 | C33 | H332 | 110.8° | 110.3° |
| C40 | C32 | H32 | 115.6° | 111.0° |
| C32 | C40 | C39 | 100.3° | 105.1° |
| C32 | C40 | H401 | 114.5° | 110.3° |
| C32 | C40 | H402 | 112.7° | 110.3° |
| C34 | C33 | H331 | 111.6° | 110.3° |
| C34 | C33 | H332 | 110.8° | 110.3° |
| C33 | C34 | C35 | 126.0° | 130.4° |
| C33 | C34 | C39 | 112.1° | 109.7° |
| H331 | C33 | H332 | 106.5° | 110.4° |
| C35 | C34 | C39 | 121.8° | 119.9° |
| C34 | C35 | C36 | 117.5° | 120.2° |
| C34 | C35 | H35 | 121.3° | 119.9° |
| C34 | C39 | C38 | 120.3° | 119.9° |
| C34 | C39 | C40 | 111.2° | 109.8° |
| C36 | C35 | H35 | 121.2° | 119.9° |
| C35 | C36 | C37 | 121.4° | 120.0° |
| C35 | C36 | H36 | 119.3° | 120.1° |
| C37 | C36 | H36 | 119.3° | 120.0° |
| C36 | C37 | C38 | 120.0° | 119.9° |
| C36 | C37 | H37 | 120.0° | 120.0° |
| C38 | C37 | H37 | 120.0° | 120.1° |
| C37 | C38 | C39 | 118.9° | 120.2° |
| C37 | C38 | H38 | 120.6° | 119.8° |
| C39 | C38 | H38 | 120.5° | 119.9° |
| C38 | C39 | C40 | 128.4° | 130.4° |
| C39 | C40 | H401 | 114.6° | 110.3° |
| C39 | C40 | H402 | 112.6° | 110.3° |
| H401 | C40 | H402 | 102.6° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | H11A | H12 | 180.0° | 179.7° |
| C1 | C2 | C3 | O4 | 64.5° | 135.0° |
| C1 | C2 | C3 | H31A | 43.8° | 105.0° |
| C1 | C2 | C3 | H32A | 175.5° | 15.0° |
| C2 | C3 | O4 | C5 | 59.4° | 180.0° |
| C3 | C2 | C1 | H11A | 180.0° | 180.0° |
| C3 | C2 | C1 | H12 | 0.0° | 0.3° |
| C2 | C3 | O4 | H31A | 108.2° | 120.0° |
| C2 | C3 | O4 | H32A | 120.0° | 119.9° |
| C2 | C3 | H31A | H32A | 113.6° | 120.0° |
| H2 | C2 | C1 | H11A | 0.0° | 0.0° |
| H2 | C2 | C1 | H12 | 180.0° | 179.7° |
| H2 | C2 | C3 | O4 | 115.6° | 45.0° |
| H2 | C2 | C3 | H31A | 136.2° | 75.0° |
| H2 | C2 | C3 | H32A | 4.5° | 165.0° |
| O4 | C5 | O6 | N7 | 168.0° | 179.9° |
| C5 | O4 | C3 | H31A | 48.8° | 60.0° |
| C5 | O4 | C3 | H32A | 179.5° | 60.1° |
| O4 | C5 | N7 | C8 | 4.5° | 179.9° |
| O4 | C5 | N7 | HN7 | 175.5° | 0.0° |
| O6 | C5 | O4 | C3 | 13.9° | 0.1° |
| O6 | C5 | N7 | C8 | 158.2° | 0.0° |
| O6 | C5 | N7 | HN7 | 21.8° | 179.9° |
| N7 | C5 | O4 | C3 | 175.9° | 180.0° |
| C5 | N7 | C8 | C9 | 126.3° | 85.0° |
| C5 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C5 | N7 | C8 | C16 | 14.2° | 155.0° |
| C5 | N7 | C8 | H8 | 117.3° | 35.0° |
| O4 | C3 | H31A | H32A | 113.6° | 120.0° |
| C9 | C8 | N7 | C16 | 140.5° | 119.9° |
| C9 | C8 | N7 | H8 | 116.4° | 120.0° |
| C9 | C8 | C16 | H8 | 110.4° | 120.0° |
| C8 | C9 | C10 | H91 | 120.0° | 120.1° |
| C8 | C9 | C10 | H92 | 120.0° | 120.0° |
| C8 | C9 | H91 | H92 | 120.0° | 120.0° |
| C9 | C8 | N7 | HN7 | 53.7° | 95.0° |
| C8 | C9 | C10 | C11 | 142.7° | 180.0° |
| C8 | C9 | C10 | H101 | 101.2° | 60.0° |
| C8 | C9 | C10 | H102 | 22.7° | 60.0° |
| C9 | C8 | C16 | O17 | 14.8° | 100.0° |
| C9 | C8 | C16 | C18 | 142.4° | 80.0° |
| N7 | C8 | C16 | H8 | 115.4° | 120.0° |
| N7 | C8 | C9 | C10 | 58.3° | 65.0° |
| N7 | C8 | C9 | H91 | 61.7° | 174.9° |
| N7 | C8 | C9 | H92 | 178.3° | 54.9° |
| N7 | C8 | C16 | O17 | 119.4° | 20.0° |
| N7 | C8 | C16 | C18 | 8.2° | 160.0° |
| C16 | C8 | C9 | C10 | 162.9° | 175.1° |
| C16 | C8 | C9 | H91 | 77.1° | 55.0° |
| C16 | C8 | C9 | H92 | 42.9° | 65.0° |
| C16 | C8 | N7 | HN7 | 165.8° | 24.9° |
| C8 | C16 | O17 | C18 | 141.2° | 180.0° |
| C8 | C16 | C18 | N19 | 144.2° | 0.0° |
| C8 | C16 | C18 | N41 | 38.9° | 179.7° |
| H8 | C8 | C9 | C10 | 61.4° | 55.1° |
| H8 | C8 | C9 | H91 | 178.6° | 65.0° |
| H8 | C8 | C9 | H92 | 58.6° | 175.0° |
| H8 | C8 | N7 | HN7 | 62.7° | 144.9° |
| H8 | C8 | C16 | O17 | 125.2° | 140.0° |
| H8 | C8 | C16 | C18 | 107.2° | 40.0° |
| C10 | C9 | H91 | H92 | 120.0° | 120.0° |
| C9 | C10 | C11 | H101 | 116.1° | 120.1° |
| C9 | C10 | C11 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H102 | 117.6° | 120.0° |
| C9 | C10 | C11 | C12 | 4.8° | 177.4° |
| C9 | C10 | C11 | C15 | 116.6° | 68.9° |
| C9 | C10 | C11 | H11 | 120.7° | 54.3° |
| H91 | C9 | C10 | C11 | 22.7° | 59.9° |
| H91 | C9 | C10 | H101 | 138.8° | 180.0° |
| H91 | C9 | C10 | H102 | 97.3° | 60.0° |
| H92 | C9 | C10 | C11 | 97.3° | 60.0° |
| H92 | C9 | C10 | H101 | 18.8° | 60.0° |
| H92 | C9 | C10 | H102 | 142.7° | 180.0° |
| C11 | C10 | H101 | H102 | 117.7° | 120.0° |
| C10 | C11 | C12 | C15 | 124.2° | 118.5° |
| C10 | C11 | C12 | H11 | 112.5° | 123.1° |
| C10 | C11 | C15 | H11 | 113.3° | 123.1° |
| C10 | C11 | C12 | C13 | 146.9° | 140.3° |
| C10 | C11 | C12 | H121 | 90.6° | 21.4° |
| C10 | C11 | C12 | H122 | 26.9° | 100.8° |
| C10 | C11 | C15 | N14 | 165.9° | 155.6° |
| C10 | C11 | C15 | H151 | 43.8° | 85.9° |
| C10 | C11 | C15 | H152 | 74.1° | 37.3° |
| H101 | C10 | C11 | C12 | 120.9° | 62.5° |
| H101 | C10 | C11 | C15 | 0.5° | 51.2° |
| H101 | C10 | C11 | H11 | 123.2° | 174.3° |
| H102 | C10 | C11 | C12 | 115.2° | 57.4° |
| H102 | C10 | C11 | C15 | 123.5° | 171.2° |
| H102 | C10 | C11 | H11 | 0.7° | 65.7° |
| C12 | C11 | C15 | H11 | 117.3° | 118.4° |
| C11 | C12 | C13 | H121 | 122.5° | 118.9° |
| C11 | C12 | C13 | H122 | 120.0° | 118.9° |
| C11 | C12 | H121 | H122 | 121.9° | 122.2° |
| C11 | C12 | C13 | N14 | 1.5° | 1.2° |
| C11 | C12 | C13 | H131 | 119.2° | 118.1° |
| C11 | C12 | C13 | H132 | 121.5° | 120.6° |
| C12 | C11 | C15 | N14 | 36.5° | 37.1° |
| C12 | C11 | C15 | H151 | 85.6° | 155.7° |
| C12 | C11 | C15 | H152 | 156.5° | 81.1° |
| C15 | C11 | C12 | C13 | 22.7° | 21.9° |
| C15 | C11 | C12 | H121 | 145.2° | 97.1° |
| C15 | C11 | C12 | H122 | 97.3° | 140.7° |
| C11 | C15 | N14 | C13 | 36.1° | 38.9° |
| C11 | C15 | N14 | H151 | 122.1° | 118.8° |
| C11 | C15 | N14 | H152 | 120.0° | 118.1° |
| C11 | C15 | N14 | H14 | 156.1° | 152.4° |
| C11 | C15 | H151 | H152 | 121.5° | 123.1° |
| H11 | C11 | C12 | C13 | 100.6° | 96.5° |
| H11 | C11 | C12 | H121 | 21.9° | 144.5° |
| H11 | C11 | C12 | H122 | 139.4° | 22.3° |
| H11 | C11 | C15 | N14 | 80.7° | 81.3° |
| H11 | C11 | C15 | H151 | 157.2° | 37.2° |
| H11 | C11 | C15 | H152 | 39.3° | 160.4° |
| C13 | C12 | H121 | H122 | 121.8° | 122.1° |
| C12 | C13 | N14 | H131 | 120.7° | 119.3° |
| C12 | C13 | N14 | H132 | 120.0° | 119.4° |
| C12 | C13 | H131 | H132 | 120.5° | 121.2° |
| C12 | C13 | N14 | C15 | 21.6° | 25.2° |
| C12 | C13 | N14 | H14 | 141.6° | 138.7° |
| H121 | C12 | C13 | N14 | 124.0° | 120.1° |
| H121 | C12 | C13 | H131 | 3.3° | 0.8° |
| H121 | C12 | C13 | H132 | 116.0° | 120.5° |
| H122 | C12 | C13 | N14 | 118.5° | 117.7° |
| H122 | C12 | C13 | H131 | 120.8° | 123.0° |
| H122 | C12 | C13 | H132 | 1.5° | 1.7° |
| N14 | C13 | H131 | H132 | 120.5° | 121.2° |
| C13 | N14 | C15 | H14 | 120.0° | 113.5° |
| C13 | N14 | C15 | H151 | 86.0° | 157.7° |
| C13 | N14 | C15 | H152 | 156.1° | 79.2° |
| H131 | C13 | N14 | C15 | 142.3° | 94.2° |
| H131 | C13 | N14 | H14 | 97.7° | 19.3° |
| H132 | C13 | N14 | C15 | 98.4° | 144.6° |
| H132 | C13 | N14 | H14 | 21.6° | 101.9° |
| N14 | C15 | H151 | H152 | 121.5° | 123.1° |
| H14 | N14 | C15 | H151 | 34.0° | 88.8° |
| H14 | N14 | C15 | H152 | 83.9° | 34.3° |
| O17 | C16 | C18 | N19 | 12.3° | 180.0° |
| O17 | C16 | C18 | N41 | 170.8° | 0.3° |
| C16 | C18 | N19 | N41 | 177.4° | 179.7° |
| C16 | C18 | N19 | O20 | 177.5° | 180.0° |
| C16 | C18 | N41 | C21 | 177.3° | 179.8° |
| C18 | N19 | O20 | C21 | 0.2° | 0.0° |
| N19 | C18 | N41 | C21 | 0.0° | 0.4° |
| N41 | C18 | N19 | O20 | 0.1° | 0.3° |
| C18 | N41 | C21 | O20 | 0.1° | 0.4° |
| C18 | N41 | C21 | C22 | 179.4° | 179.9° |
| N19 | O20 | C21 | C22 | 179.3° | 180.0° |
| N19 | O20 | C21 | N41 | 0.2° | 0.3° |
| O20 | C21 | C22 | N41 | 179.4° | 179.6° |
| O20 | C21 | C22 | C23 | 44.1° | 90.0° |
| O20 | C21 | C22 | H221 | 75.1° | 30.0° |
| O20 | C21 | C22 | H222 | 164.1° | 150.0° |
| C21 | C22 | C23 | H221 | 119.3° | 120.0° |
| C21 | C22 | C23 | H222 | 120.0° | 120.0° |
| C21 | C22 | H221 | H222 | 119.5° | 120.0° |
| C21 | C22 | C23 | C24 | 87.6° | 90.3° |
| C21 | C22 | C23 | C28 | 92.8° | 90.0° |
| N41 | C21 | C22 | C23 | 135.2° | 90.3° |
| N41 | C21 | C22 | H221 | 105.5° | 149.7° |
| N41 | C21 | C22 | H222 | 15.3° | 29.6° |
| C23 | C22 | H221 | H222 | 119.5° | 120.0° |
| C22 | C23 | C24 | C28 | 179.6° | 179.7° |
| C22 | C23 | C24 | C25 | 179.2° | 179.8° |
| C22 | C23 | C24 | H24 | 0.8° | 0.3° |
| C22 | C23 | C28 | C27 | 179.2° | 180.0° |
| C22 | C23 | C28 | H28 | 0.8° | 0.0° |
| H221 | C22 | C23 | C24 | 31.7° | 149.7° |
| H221 | C22 | C23 | C28 | 147.9° | 30.0° |
| H222 | C22 | C23 | C24 | 152.5° | 29.7° |
| H222 | C22 | C23 | C28 | 27.1° | 150.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.5° |
| C23 | C24 | C25 | C26 | 0.2° | 0.5° |
| C23 | C24 | C25 | H25 | 179.8° | 179.8° |
| C24 | C23 | C28 | C27 | 0.4° | 0.2° |
| C24 | C23 | C28 | H28 | 179.6° | 179.8° |
| C28 | C23 | C24 | C25 | 0.4° | 0.5° |
| C28 | C23 | C24 | H24 | 179.6° | 180.0° |
| C23 | C28 | C27 | C26 | 0.3° | 0.0° |
| C23 | C28 | C27 | H28 | 180.0° | 180.0° |
| C23 | C28 | C27 | H27 | 179.7° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.7° |
| C24 | C25 | C26 | C27 | 0.0° | 0.2° |
| C24 | C25 | C26 | C29 | 178.0° | 179.8° |
| H24 | C24 | C25 | C26 | 179.8° | 180.0° |
| H24 | C24 | C25 | H25 | 0.1° | 0.3° |
| C25 | C26 | C27 | C29 | 178.1° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| C25 | C26 | C29 | O30 | 30.8° | 180.0° |
| C25 | C26 | C29 | N31 | 146.7° | 0.0° |
| H25 | C25 | C26 | C27 | 180.0° | 180.0° |
| H25 | C25 | C26 | C29 | 2.0° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | H28 | 179.7° | 180.0° |
| C27 | C26 | C29 | O30 | 151.2° | 0.0° |
| C27 | C26 | C29 | N31 | 31.4° | 180.0° |
| C29 | C26 | C27 | C28 | 178.2° | 180.0° |
| C29 | C26 | C27 | H27 | 1.8° | 0.0° |
| C26 | C29 | O30 | N31 | 177.1° | 180.0° |
| C26 | C29 | N31 | C32 | 176.9° | 180.0° |
| C26 | C29 | N31 | H31 | 3.1° | 0.1° |
| H27 | C27 | C28 | H28 | 0.3° | 0.0° |
| O30 | C29 | N31 | C32 | 0.5° | 0.0° |
| O30 | C29 | N31 | H31 | 179.5° | 179.9° |
| C29 | N31 | C32 | H31 | 180.0° | 179.9° |
| C29 | N31 | C32 | C33 | 41.3° | 155.0° |
| C29 | N31 | C32 | C40 | 104.4° | 92.0° |
| C29 | N31 | C32 | H32 | 138.4° | 31.6° |
| N31 | C32 | C33 | C40 | 147.2° | 118.2° |
| N31 | C32 | C33 | H32 | 92.0° | 123.3° |
| N31 | C32 | C40 | H32 | 100.0° | 123.4° |
| N31 | C32 | C33 | C34 | 154.6° | 144.6° |
| N31 | C32 | C33 | H331 | 33.1° | 96.5° |
| N31 | C32 | C33 | H332 | 85.4° | 25.6° |
| N31 | C32 | C40 | C39 | 158.7° | 144.6° |
| N31 | C32 | C40 | H401 | 78.1° | 25.7° |
| N31 | C32 | C40 | H402 | 38.7° | 96.5° |
| H31 | N31 | C32 | C33 | 138.7° | 25.1° |
| H31 | N31 | C32 | C40 | 75.6° | 87.9° |
| H31 | N31 | C32 | H32 | 41.6° | 148.5° |
| C33 | C32 | C40 | H32 | 109.0° | 118.4° |
| C32 | C33 | C34 | H331 | 121.5° | 118.9° |
| C32 | C33 | C34 | H332 | 120.0° | 119.0° |
| C32 | C33 | H331 | H332 | 121.1° | 122.1° |
| C32 | C33 | C34 | C35 | 175.2° | 162.8° |
| C32 | C33 | C34 | C39 | 4.0° | 17.2° |
| C33 | C32 | C40 | C39 | 7.7° | 26.4° |
| C33 | C32 | C40 | H401 | 130.9° | 92.6° |
| C33 | C32 | C40 | H402 | 112.2° | 145.3° |
| C40 | C32 | C33 | C34 | 7.4° | 26.4° |
| C40 | C32 | C33 | H331 | 114.1° | 145.3° |
| C40 | C32 | C33 | H332 | 127.3° | 92.6° |
| C32 | C40 | C39 | C34 | 5.2° | 17.2° |
| C32 | C40 | C39 | C38 | 177.0° | 162.8° |
| C32 | C40 | C39 | H401 | 123.2° | 118.9° |
| C32 | C40 | C39 | H402 | 120.0° | 118.9° |
| C32 | C40 | H401 | H402 | 122.4° | 122.1° |
| H32 | C32 | C33 | C34 | 113.4° | 92.1° |
| H32 | C32 | C33 | H331 | 125.2° | 26.8° |
| H32 | C32 | C33 | H332 | 6.6° | 149.0° |
| H32 | C32 | C40 | C39 | 101.3° | 92.0° |
| H32 | C32 | C40 | H401 | 21.9° | 149.1° |
| H32 | C32 | C40 | H402 | 138.7° | 26.9° |
| C34 | C33 | H331 | H332 | 121.0° | 122.2° |
| C33 | C34 | C35 | C39 | 179.1° | 180.0° |
| C33 | C34 | C35 | C36 | 179.9° | 180.0° |
| C33 | C34 | C35 | H35 | 0.1° | 0.1° |
| C33 | C34 | C39 | C38 | 179.1° | 180.0° |
| C33 | C34 | C39 | C40 | 1.1° | 0.0° |
| H331 | C33 | C34 | C35 | 63.3° | 43.9° |
| H331 | C33 | C34 | C39 | 117.5° | 136.1° |
| H332 | C33 | C34 | C35 | 55.2° | 78.2° |
| H332 | C33 | C34 | C39 | 124.0° | 101.7° |
| C34 | C35 | C36 | H35 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 0.3° | 0.0° |
| C34 | C35 | C36 | H36 | 179.7° | 180.0° |
| C35 | C34 | C39 | C38 | 1.6° | 0.0° |
| C35 | C34 | C39 | C40 | 179.6° | 180.0° |
| C39 | C34 | C35 | C36 | 0.7° | 0.0° |
| C39 | C34 | C35 | H35 | 179.3° | 179.9° |
| C34 | C39 | C38 | C37 | 2.1° | 0.0° |
| C34 | C39 | C38 | C40 | 177.6° | 180.0° |
| C34 | C39 | C38 | H38 | 177.9° | 180.0° |
| C34 | C39 | C40 | H401 | 128.4° | 101.7° |
| C34 | C39 | C40 | H402 | 114.8° | 136.1° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 0.8° | 0.0° |
| C35 | C36 | C37 | H37 | 179.2° | 179.9° |
| H35 | C35 | C36 | C37 | 179.7° | 179.9° |
| H35 | C35 | C36 | H36 | 0.3° | 0.1° |
| C36 | C37 | C38 | H37 | 180.0° | 179.9° |
| C36 | C37 | C38 | C39 | 1.7° | 0.0° |
| C36 | C37 | C38 | H38 | 178.4° | 180.0° |
| H36 | C36 | C37 | C38 | 179.2° | 180.0° |
| H36 | C36 | C37 | H37 | 0.8° | 0.1° |
| C37 | C38 | C39 | H38 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 179.7° | 180.0° |
| H37 | C37 | C38 | C39 | 178.3° | 179.9° |
| H37 | C37 | C38 | H38 | 1.7° | 0.1° |
| C38 | C39 | C40 | H401 | 53.9° | 78.3° |
| C38 | C39 | C40 | H402 | 63.0° | 43.9° |
| H38 | C38 | C39 | C40 | 0.3° | 0.0° |
| C39 | C40 | H401 | H402 | 122.4° | 122.2° |
