EXM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | C13 | sing | 1.53Å | 1.52Å | |
O2 | C17 | doub | 1.21Å | 1.22Å | |
C12 | C11 | sing | 1.54Å | 1.53Å | |
C12 | C13 | sing | 1.52Å | 1.52Å | |
C11 | C9 | sing | 1.53Å | 1.54Å | |
C13 | C17 | sing | 1.50Å | 1.50Å | |
C13 | C14 | sing | 1.56Å | 1.52Å | |
C17 | C16 | sing | 1.52Å | 1.51Å | |
C19 | C10 | sing | 1.53Å | 1.53Å | |
C1 | C10 | sing | 1.49Å | 1.46Å | |
C1 | C2 | doub | 1.32Å | 1.39Å | |
C9 | C10 | sing | 1.51Å | 1.54Å | |
C9 | C8 | sing | 1.54Å | 1.54Å | |
C16 | C15 | sing | 1.55Å | 1.53Å | |
C10 | C5 | sing | 1.50Å | 1.51Å | |
C14 | C8 | sing | 1.52Å | 1.52Å | |
C14 | C15 | sing | 1.53Å | 1.53Å | |
C2 | C3 | sing | 1.47Å | 1.39Å | |
C8 | C7 | sing | 1.53Å | 1.53Å | |
C5 | C6 | sing | 1.48Å | 1.49Å | |
C5 | C4 | doub | 1.35Å | 1.39Å | |
C3 | O1 | doub | 1.22Å | 1.25Å | |
C3 | C4 | sing | 1.46Å | 1.39Å | |
C7 | C6 | sing | 1.52Å | 1.51Å | |
C6 | C | doub | 1.34Å | 1.32Å | |
C | H1 | sing | 1.08Å | 1.08Å | |
C | H2 | sing | 1.08Å | 1.08Å | |
C1 | H1A | sing | 1.08Å | 1.08Å | |
C2 | H2A | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C7 | H17 | sing | 1.09Å | 1.10Å | |
C7 | H27 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H211 | sing | 1.09Å | 1.10Å | |
C12 | H112 | sing | 1.09Å | 1.10Å | |
C12 | H212 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C15 | H115 | sing | 1.09Å | 1.10Å | |
C15 | H215 | sing | 1.09Å | 1.10Å | |
C16 | H116 | sing | 1.09Å | 1.10Å | |
C16 | H216 | sing | 1.09Å | 1.10Å | |
C18 | H118 | sing | 1.09Å | 1.10Å | |
C18 | H218 | sing | 1.09Å | 1.10Å | |
C18 | H318 | sing | 1.09Å | 1.10Å | |
C19 | H119 | sing | 1.09Å | 1.10Å | |
C19 | H219 | sing | 1.09Å | 1.10Å | |
C19 | H319 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | C13 | C12 | 111.6° | 109.7° |
C18 | C13 | C17 | 107.0° | 109.7° |
C18 | C13 | C14 | 114.4° | 111.2° |
C13 | C18 | H118 | 109.5° | 109.4° |
C13 | C18 | H218 | 109.5° | 109.4° |
C13 | C18 | H318 | 109.5° | 109.5° |
O2 | C17 | C13 | 124.9° | 127.0° |
O2 | C17 | C16 | 122.5° | 126.5° |
C11 | C12 | C13 | 109.8° | 107.1° |
C12 | C11 | C9 | 114.6° | 112.0° |
C12 | C11 | H111 | 107.8° | 108.9° |
C12 | C11 | H211 | 107.8° | 108.9° |
C11 | C12 | H112 | 109.3° | 110.0° |
C11 | C12 | H212 | 109.3° | 109.9° |
C12 | C13 | C17 | 117.5° | 116.8° |
C12 | C13 | C14 | 107.0° | 106.5° |
C13 | C12 | H112 | 109.4° | 109.9° |
C13 | C12 | H212 | 109.3° | 109.9° |
C11 | C9 | C10 | 112.6° | 108.8° |
C11 | C9 | C8 | 113.3° | 111.6° |
C11 | C9 | H9 | 104.8° | 108.5° |
C9 | C11 | H111 | 107.8° | 109.0° |
C9 | C11 | H211 | 107.8° | 109.0° |
C17 | C13 | C14 | 98.9° | 102.7° |
C13 | C17 | C16 | 112.6° | 106.4° |
C13 | C14 | C8 | 112.5° | 105.8° |
C13 | C14 | C15 | 105.9° | 101.2° |
C13 | C14 | H14 | 114.0° | 110.5° |
C17 | C16 | C15 | 102.9° | 106.5° |
C17 | C16 | H116 | 111.7° | 110.9° |
C17 | C16 | H216 | 111.7° | 109.3° |
C19 | C10 | C1 | 106.4° | 107.7° |
C19 | C10 | C9 | 110.3° | 107.2° |
C19 | C10 | C5 | 108.7° | 107.0° |
C10 | C19 | H119 | 109.5° | 109.5° |
C10 | C19 | H219 | 109.4° | 109.5° |
C10 | C19 | H319 | 109.5° | 109.5° |
C10 | C1 | C2 | 123.2° | 123.9° |
C1 | C10 | C9 | 112.9° | 111.5° |
C1 | C10 | C5 | 111.7° | 113.5° |
C10 | C1 | H1A | 118.4° | 118.0° |
C1 | C2 | C3 | 121.1° | 120.3° |
C2 | C1 | H1A | 118.4° | 118.0° |
C1 | C2 | H2A | 119.4° | 119.9° |
C10 | C9 | C8 | 110.4° | 110.4° |
C9 | C10 | C5 | 106.8° | 109.7° |
C10 | C9 | H9 | 108.1° | 109.2° |
C9 | C8 | C14 | 108.8° | 108.6° |
C9 | C8 | C7 | 112.7° | 109.8° |
C9 | C8 | H8 | 108.8° | 109.7° |
C8 | C9 | H9 | 107.2° | 108.3° |
C16 | C15 | C14 | 103.4° | 102.5° |
C16 | C15 | H115 | 111.5° | 110.8° |
C16 | C15 | H215 | 111.5° | 110.9° |
C15 | C16 | H116 | 111.7° | 110.0° |
C15 | C16 | H216 | 111.7° | 110.0° |
C10 | C5 | C6 | 115.8° | 117.0° |
C10 | C5 | C4 | 123.4° | 123.1° |
C8 | C14 | C15 | 119.2° | 115.0° |
C14 | C8 | C7 | 112.3° | 109.2° |
C14 | C8 | H8 | 109.2° | 109.8° |
C8 | C14 | H14 | 98.9° | 112.2° |
C15 | C14 | H14 | 106.4° | 111.3° |
C14 | C15 | H115 | 111.5° | 110.8° |
C14 | C15 | H215 | 111.5° | 110.8° |
C2 | C3 | O1 | 118.9° | 120.7° |
C2 | C3 | C4 | 120.6° | 118.6° |
C3 | C2 | H2A | 119.4° | 119.9° |
C8 | C7 | C6 | 109.1° | 108.9° |
C8 | C7 | H17 | 109.6° | 109.5° |
C8 | C7 | H27 | 109.6° | 109.7° |
C7 | C8 | H8 | 104.9° | 109.7° |
C6 | C5 | C4 | 120.8° | 119.9° |
C5 | C6 | C7 | 116.2° | 116.0° |
C5 | C6 | C | 122.1° | 122.0° |
C5 | C4 | C3 | 119.9° | 120.0° |
C5 | C4 | H4 | 120.1° | 120.0° |
O1 | C3 | C4 | 120.4° | 120.7° |
C3 | C4 | H4 | 120.0° | 120.1° |
C7 | C6 | C | 121.7° | 122.0° |
C6 | C7 | H17 | 109.6° | 109.6° |
C6 | C7 | H27 | 109.6° | 109.6° |
C6 | C | H1 | 120.0° | 120.0° |
C6 | C | H2 | 120.0° | 119.9° |
H1 | C | H2 | 120.0° | 120.1° |
H17 | C7 | H27 | 109.4° | 109.6° |
H111 | C11 | H211 | 111.1° | 109.0° |
H112 | C12 | H212 | 109.6° | 110.0° |
H115 | C15 | H215 | 107.4° | 110.8° |
H116 | C16 | H216 | 107.1° | 110.0° |
H118 | C18 | H218 | 109.5° | 109.5° |
H118 | C18 | H318 | 109.4° | 109.5° |
H218 | C18 | H318 | 109.5° | 109.6° |
H119 | C19 | H219 | 109.5° | 109.5° |
H119 | C19 | H319 | 109.4° | 109.4° |
H219 | C19 | H319 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | C13 | C17 | O2 | 85.7° | 92.7° |
C18 | C13 | C12 | C11 | 65.7° | 53.8° |
C18 | C13 | C12 | C17 | 124.2° | 125.7° |
C18 | C13 | C12 | C14 | 125.8° | 120.4° |
C18 | C13 | C17 | C14 | 119.0° | 118.3° |
C18 | C13 | C17 | C16 | 94.0° | 87.2° |
C18 | C13 | C14 | C8 | 57.0° | 47.9° |
C18 | C13 | C14 | C15 | 74.8° | 72.4° |
C18 | C13 | C12 | H112 | 174.4° | 173.2° |
C18 | C13 | C12 | H212 | 54.3° | 65.6° |
C18 | C13 | C14 | H14 | 168.5° | 169.6° |
C13 | C18 | H118 | H218 | 120.0° | 119.9° |
C13 | C18 | H118 | H318 | 120.0° | 120.0° |
C13 | C18 | H218 | H318 | 120.0° | 120.0° |
O2 | C17 | C13 | C12 | 40.7° | 33.0° |
O2 | C17 | C13 | C16 | 179.7° | 179.8° |
O2 | C17 | C13 | C14 | 155.3° | 149.1° |
O2 | C17 | C16 | C15 | 178.2° | 174.5° |
O2 | C17 | C16 | H116 | 58.2° | 65.8° |
O2 | C17 | C16 | H216 | 61.8° | 55.7° |
C11 | C12 | C13 | H112 | 120.0° | 119.4° |
C11 | C12 | C13 | H212 | 120.0° | 119.4° |
C12 | C11 | C9 | H111 | 120.0° | 120.6° |
C12 | C11 | C9 | H211 | 120.0° | 120.6° |
C11 | C12 | C13 | C17 | 170.2° | 179.4° |
C11 | C12 | C13 | C14 | 60.2° | 66.6° |
C12 | C11 | C9 | C10 | 171.3° | 174.1° |
C12 | C11 | C9 | C8 | 45.0° | 52.1° |
C12 | C11 | C9 | H9 | 71.5° | 67.2° |
C12 | C11 | H111 | H211 | 117.9° | 118.7° |
C11 | C12 | H112 | H212 | 119.9° | 121.2° |
C13 | C12 | C11 | C9 | 51.5° | 57.4° |
C12 | C13 | C17 | C14 | 114.5° | 116.1° |
C12 | C13 | C17 | C16 | 139.5° | 147.2° |
C12 | C13 | C14 | C8 | 67.2° | 71.6° |
C12 | C13 | C14 | C15 | 161.0° | 168.2° |
C13 | C12 | C11 | H111 | 68.5° | 178.0° |
C13 | C12 | C11 | H211 | 171.5° | 63.2° |
C13 | C12 | H112 | H212 | 119.9° | 121.2° |
C12 | C13 | C14 | H14 | 44.4° | 50.1° |
C12 | C13 | C18 | H118 | 180.0° | 56.0° |
C12 | C13 | C18 | H218 | 60.0° | 175.9° |
C12 | C13 | C18 | H318 | 60.0° | 64.0° |
C11 | C9 | C10 | C19 | 68.1° | 63.2° |
C11 | C9 | C10 | C1 | 50.8° | 54.4° |
C11 | C9 | C10 | C8 | 127.8° | 122.7° |
C11 | C9 | C10 | H9 | 115.2° | 118.3° |
C11 | C9 | C8 | H9 | 115.1° | 119.3° |
C11 | C9 | C10 | C5 | 173.9° | 179.0° |
C11 | C9 | C8 | C14 | 46.9° | 55.7° |
C11 | C9 | C8 | C7 | 172.1° | 175.0° |
C11 | C9 | C8 | H8 | 72.0° | 64.3° |
C9 | C11 | H111 | H211 | 117.9° | 118.9° |
C9 | C11 | C12 | H112 | 68.5° | 62.0° |
C9 | C11 | C12 | H212 | 171.5° | 176.8° |
C13 | C17 | C16 | C15 | 2.1° | 5.7° |
C17 | C13 | C14 | C8 | 170.4° | 165.1° |
C17 | C13 | C14 | C15 | 38.6° | 44.9° |
C17 | C13 | C12 | H112 | 50.2° | 61.1° |
C17 | C13 | C12 | H212 | 69.8° | 60.1° |
C17 | C13 | C14 | H14 | 78.1° | 73.2° |
C13 | C17 | C16 | H116 | 122.1° | 114.0° |
C13 | C17 | C16 | H216 | 118.0° | 124.5° |
C17 | C13 | C18 | H118 | 50.2° | 174.4° |
C17 | C13 | C18 | H218 | 69.8° | 54.5° |
C17 | C13 | C18 | H318 | 170.2° | 65.6° |
C14 | C13 | C17 | C16 | 25.0° | 31.1° |
C13 | C14 | C8 | C9 | 59.6° | 64.6° |
C13 | C14 | C15 | C16 | 39.3° | 40.7° |
C13 | C14 | C8 | C15 | 124.8° | 110.8° |
C13 | C14 | C8 | H14 | 120.7° | 120.6° |
C13 | C14 | C15 | H14 | 121.7° | 117.5° |
C13 | C14 | C8 | C7 | 174.9° | 175.8° |
C13 | C14 | C8 | H8 | 58.9° | 55.4° |
C14 | C13 | C12 | H112 | 59.8° | 52.8° |
C14 | C13 | C12 | H212 | 179.8° | 174.0° |
C13 | C14 | C15 | H115 | 159.3° | 77.5° |
C13 | C14 | C15 | H215 | 80.7° | 159.1° |
C14 | C13 | C18 | H118 | 58.3° | 61.6° |
C14 | C13 | C18 | H218 | 178.3° | 58.4° |
C14 | C13 | C18 | H318 | 61.7° | 178.4° |
C17 | C16 | C15 | H116 | 120.0° | 120.3° |
C17 | C16 | C15 | H216 | 120.0° | 118.3° |
C17 | C16 | C15 | C14 | 22.0° | 22.4° |
C17 | C16 | C15 | H115 | 142.0° | 95.9° |
C17 | C16 | C15 | H215 | 98.0° | 140.7° |
C17 | C16 | H116 | H216 | 122.6° | 121.1° |
C19 | C10 | C1 | C9 | 121.1° | 117.3° |
C19 | C10 | C1 | C5 | 118.5° | 118.3° |
C19 | C10 | C1 | C2 | 117.1° | 111.3° |
C19 | C10 | C9 | C5 | 118.0° | 115.8° |
C19 | C10 | C9 | C8 | 59.7° | 59.5° |
C19 | C10 | C5 | C6 | 65.1° | 69.4° |
C19 | C10 | C5 | C4 | 116.9° | 110.4° |
C19 | C10 | C1 | H1A | 62.9° | 69.0° |
C19 | C10 | C9 | H9 | 176.6° | 178.5° |
C10 | C19 | H119 | H219 | 120.0° | 120.0° |
C10 | C19 | H119 | H319 | 120.0° | 120.0° |
C10 | C19 | H219 | H319 | 120.0° | 120.0° |
C10 | C1 | C2 | H1A | 180.0° | 179.6° |
C1 | C10 | C9 | C5 | 123.2° | 126.6° |
C1 | C10 | C9 | C8 | 178.6° | 177.2° |
C10 | C1 | C2 | C3 | 1.6° | 0.7° |
C1 | C10 | C5 | C6 | 177.7° | 171.9° |
C1 | C10 | C5 | C4 | 0.2° | 8.3° |
C10 | C1 | C2 | H2A | 178.4° | 179.2° |
C1 | C10 | C9 | H9 | 64.5° | 63.8° |
C1 | C10 | C19 | H119 | 180.0° | 60.0° |
C1 | C10 | C19 | H219 | 60.0° | 180.0° |
C1 | C10 | C19 | H319 | 60.0° | 60.0° |
C2 | C1 | C10 | C9 | 121.8° | 131.4° |
C2 | C1 | C10 | C5 | 1.4° | 6.9° |
C1 | C2 | C3 | H2A | 180.0° | 180.0° |
C1 | C2 | C3 | O1 | 178.9° | 175.2° |
C1 | C2 | C3 | C4 | 0.5° | 4.8° |
C10 | C9 | C8 | H9 | 117.5° | 119.6° |
C10 | C9 | C8 | C14 | 174.3° | 176.8° |
C10 | C9 | C8 | C7 | 60.5° | 63.9° |
C9 | C10 | C5 | C6 | 53.8° | 46.5° |
C9 | C10 | C5 | C4 | 124.1° | 133.7° |
C9 | C10 | C1 | H1A | 58.2° | 48.3° |
C10 | C9 | C8 | H8 | 55.4° | 56.8° |
C10 | C9 | C11 | H111 | 51.3° | 65.3° |
C10 | C9 | C11 | H211 | 68.7° | 53.5° |
C9 | C10 | C19 | H119 | 57.2° | 180.0° |
C9 | C10 | C19 | H219 | 62.8° | 60.0° |
C9 | C10 | C19 | H319 | 177.2° | 60.1° |
C8 | C9 | C10 | C5 | 58.3° | 56.3° |
C9 | C8 | C14 | C7 | 125.5° | 119.7° |
C9 | C8 | C14 | H8 | 118.5° | 120.0° |
C9 | C8 | C14 | C15 | 175.6° | 175.4° |
C9 | C8 | C7 | H8 | 118.2° | 120.7° |
C9 | C8 | C7 | C6 | 51.2° | 56.7° |
C9 | C8 | C7 | H17 | 68.8° | 176.5° |
C9 | C8 | C7 | H27 | 171.2° | 63.2° |
C8 | C9 | C11 | H111 | 74.9° | 172.6° |
C8 | C9 | C11 | H211 | 165.0° | 68.5° |
C9 | C8 | C14 | H14 | 61.1° | 56.1° |
C16 | C15 | C14 | C8 | 167.2° | 154.2° |
C16 | C15 | C14 | H115 | 120.0° | 118.2° |
C16 | C15 | C14 | H215 | 120.0° | 118.4° |
C16 | C15 | C14 | H14 | 82.4° | 76.8° |
C16 | C15 | H115 | H215 | 122.5° | 123.5° |
C15 | C16 | H116 | H216 | 122.7° | 121.3° |
C10 | C5 | C6 | C4 | 178.0° | 179.8° |
C10 | C5 | C4 | C3 | 0.8° | 3.4° |
C10 | C5 | C6 | C7 | 49.9° | 43.4° |
C10 | C5 | C6 | C | 130.2° | 136.5° |
C5 | C10 | C1 | H1A | 178.6° | 172.7° |
C10 | C5 | C4 | H4 | 179.2° | 176.6° |
C5 | C10 | C9 | H9 | 58.7° | 62.7° |
C5 | C10 | C19 | H119 | 59.5° | 62.4° |
C5 | C10 | C19 | H219 | 179.5° | 57.6° |
C5 | C10 | C19 | H319 | 60.4° | 177.6° |
C8 | C14 | C15 | H14 | 110.4° | 129.0° |
C14 | C8 | C7 | H8 | 118.5° | 120.4° |
C14 | C8 | C7 | C6 | 174.5° | 175.7° |
C14 | C8 | C7 | H17 | 54.5° | 64.5° |
C14 | C8 | C7 | H27 | 65.5° | 55.8° |
C14 | C8 | C9 | H9 | 68.3° | 63.6° |
C8 | C14 | C15 | H115 | 72.8° | 36.0° |
C8 | C14 | C15 | H215 | 47.2° | 87.4° |
C15 | C14 | C8 | C7 | 50.1° | 64.9° |
C15 | C14 | C8 | H8 | 65.9° | 55.4° |
C14 | C15 | H115 | H215 | 122.4° | 123.4° |
C14 | C15 | C16 | H116 | 98.0° | 142.7° |
C14 | C15 | C16 | H216 | 142.0° | 96.0° |
C2 | C3 | C4 | C5 | 0.6° | 3.4° |
C2 | C3 | O1 | C4 | 179.4° | 180.0° |
C3 | C2 | C1 | H1A | 178.4° | 178.9° |
C2 | C3 | C4 | H4 | 179.4° | 176.6° |
C8 | C7 | C6 | C5 | 45.6° | 47.0° |
C8 | C7 | C6 | H17 | 120.0° | 119.8° |
C8 | C7 | C6 | H27 | 120.0° | 120.0° |
C8 | C7 | C6 | C | 134.6° | 132.9° |
C8 | C7 | H17 | H27 | 120.1° | 120.4° |
C7 | C8 | C9 | H9 | 57.0° | 55.7° |
C7 | C8 | C14 | H14 | 64.4° | 63.6° |
C6 | C5 | C4 | C3 | 178.6° | 176.8° |
C5 | C6 | C7 | C | 179.8° | 179.9° |
C5 | C6 | C | H1 | 179.8° | 0.1° |
C5 | C6 | C | H2 | 0.2° | 179.7° |
C6 | C5 | C4 | H4 | 1.4° | 3.2° |
C5 | C6 | C7 | H17 | 74.4° | 166.8° |
C5 | C6 | C7 | H27 | 165.6° | 72.9° |
C5 | C4 | C3 | O1 | 179.9° | 176.6° |
C5 | C4 | C3 | H4 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 128.1° | 136.8° |
C4 | C5 | C6 | C | 51.8° | 43.2° |
O1 | C3 | C2 | H2A | 1.1° | 4.8° |
O1 | C3 | C4 | H4 | 0.1° | 3.4° |
C4 | C3 | C2 | H2A | 179.5° | 175.2° |
C7 | C6 | C | H1 | 0.0° | 180.0° |
C7 | C6 | C | H2 | 180.0° | 0.4° |
C6 | C7 | H17 | H27 | 120.1° | 120.3° |
C6 | C7 | C8 | H8 | 67.0° | 64.0° |
C6 | C | H1 | H2 | 180.0° | 179.6° |
C | C6 | C7 | H17 | 105.4° | 13.2° |
C | C6 | C7 | H27 | 14.6° | 107.1° |
H1A | C1 | C2 | H2A | 1.7° | 1.1° |
H17 | C7 | C8 | H8 | 173.0° | 55.8° |
H27 | C7 | C8 | H8 | 53.0° | 176.1° |
H8 | C8 | C9 | H9 | 172.9° | 176.4° |
H8 | C8 | C14 | H14 | 179.6° | 176.0° |
H9 | C9 | C11 | H111 | 168.5° | 53.4° |
H9 | C9 | C11 | H211 | 48.5° | 172.3° |
H111 | C11 | C12 | H112 | 171.6° | 58.6° |
H111 | C11 | C12 | H212 | 51.5° | 62.6° |
H211 | C11 | C12 | H112 | 51.5° | 177.4° |
H211 | C11 | C12 | H212 | 68.5° | 56.2° |
H14 | C14 | C15 | H115 | 37.6° | 164.9° |
H14 | C14 | C15 | H215 | 157.6° | 41.6° |
H115 | C15 | C16 | H116 | 22.0° | 24.5° |
H115 | C15 | C16 | H216 | 98.0° | 145.8° |
H215 | C15 | C16 | H116 | 142.0° | 99.0° |
H215 | C15 | C16 | H216 | 22.0° | 22.4° |
H118 | C18 | H218 | H318 | 119.9° | 120.1° |
H119 | C19 | H219 | H319 | 120.0° | 119.9° |