ARL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C9 | sing | 1.51Å | 1.56Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| C9 | C13 | sing | 1.41Å | 1.50Å | |
| C9 | C14 | doub | 1.36Å | 1.37Å | |
| C13 | C8 | doub | 1.36Å | 1.34Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C8 | C44 | sing | 1.41Å | 1.47Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C44 | C42 | doub | 1.35Å | 1.39Å | |
| C44 | H44 | sing | 1.08Å | 1.10Å | |
| C42 | C7 | sing | 1.51Å | 1.56Å | |
| C42 | C3 | sing | 1.47Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | doub | 1.40Å | 1.46Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.46Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.48Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.46Å | Aromatic |
| C5 | C23 | sing | 1.51Å | 1.59Å | |
| C6 | C1 | sing | 1.38Å | 1.46Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1 | C2 | doub | 1.38Å | 1.47Å | Aromatic |
| C1 | C10 | sing | 1.51Å | 1.59Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C10 | C15 | sing | 1.53Å | 1.53Å | |
| C10 | C19 | sing | 1.53Å | 1.55Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C19 | H193 | sing | 1.09Å | 1.12Å | |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | C28 | sing | 1.53Å | 1.54Å | |
| C23 | C32 | sing | 1.53Å | 1.52Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| C24 | H243 | sing | 1.09Å | 1.12Å | |
| C28 | H281 | sing | 1.09Å | 1.11Å | |
| C28 | H282 | sing | 1.09Å | 1.12Å | |
| C28 | H283 | sing | 1.09Å | 1.12Å | |
| C32 | H321 | sing | 1.09Å | 1.11Å | |
| C32 | H322 | sing | 1.09Å | 1.12Å | |
| C32 | H323 | sing | 1.09Å | 1.11Å | |
| C14 | C12 | sing | 1.41Å | 1.51Å | |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C12 | O2 | sing | 1.35Å | 1.19Å | |
| C12 | O3 | doub | 1.22Å | 1.21Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C16 | H161 | 109.7° | 109.4° |
| C9 | C16 | H162 | 116.4° | 109.4° |
| C9 | C16 | H163 | 109.7° | 109.4° |
| C16 | C9 | C13 | 116.4° | 120.0° |
| C16 | C9 | C14 | 126.1° | 120.0° |
| H161 | C16 | H162 | 109.7° | 109.5° |
| H161 | C16 | H163 | 100.5° | 109.5° |
| H162 | C16 | H163 | 109.7° | 109.5° |
| C13 | C9 | C14 | 117.6° | 120.0° |
| C9 | C13 | C8 | 127.5° | 120.0° |
| C9 | C13 | H13 | 122.5° | 120.0° |
| C9 | C14 | C12 | 130.3° | 120.1° |
| C9 | C14 | H14 | 109.1° | 120.0° |
| C8 | C13 | H13 | 110.0° | 119.9° |
| C13 | C8 | C44 | 127.6° | 120.1° |
| C13 | C8 | H8 | 111.0° | 119.9° |
| C44 | C8 | H8 | 121.4° | 120.0° |
| C8 | C44 | C42 | 128.7° | 120.1° |
| C8 | C44 | H44 | 118.8° | 119.9° |
| C42 | C44 | H44 | 112.6° | 120.0° |
| C44 | C42 | C7 | 120.7° | 120.0° |
| C44 | C42 | C3 | 121.2° | 120.0° |
| C7 | C42 | C3 | 118.1° | 120.0° |
| C42 | C7 | H71 | 108.2° | 109.4° |
| C42 | C7 | H72 | 120.7° | 109.4° |
| C42 | C7 | H73 | 108.2° | 109.5° |
| C42 | C3 | C4 | 122.5° | 120.2° |
| C42 | C3 | C2 | 121.2° | 120.2° |
| H71 | C7 | H72 | 108.2° | 109.5° |
| H71 | C7 | H73 | 101.7° | 109.5° |
| H72 | C7 | H73 | 108.2° | 109.5° |
| C4 | C3 | C2 | 116.3° | 119.6° |
| C3 | C4 | C5 | 123.6° | 119.9° |
| C3 | C4 | H4 | 117.5° | 120.0° |
| C3 | C2 | C1 | 123.9° | 119.9° |
| C3 | C2 | H2 | 117.9° | 120.0° |
| C5 | C4 | H4 | 118.8° | 120.1° |
| C4 | C5 | C6 | 116.0° | 120.2° |
| C4 | C5 | C23 | 121.9° | 119.9° |
| C6 | C5 | C23 | 122.2° | 119.9° |
| C5 | C6 | C1 | 124.2° | 120.4° |
| C5 | C6 | H6 | 117.8° | 119.8° |
| C5 | C23 | C24 | 115.4° | 109.5° |
| C5 | C23 | C28 | 110.7° | 109.5° |
| C5 | C23 | C32 | 111.4° | 109.5° |
| C1 | C6 | H6 | 118.0° | 119.8° |
| C6 | C1 | C2 | 116.0° | 120.2° |
| C6 | C1 | C10 | 123.3° | 119.9° |
| C2 | C1 | C10 | 120.6° | 119.9° |
| C1 | C2 | H2 | 118.2° | 120.1° |
| C1 | C10 | C11 | 115.8° | 109.5° |
| C1 | C10 | C15 | 110.3° | 109.5° |
| C1 | C10 | C19 | 109.9° | 109.5° |
| C11 | C10 | C15 | 106.5° | 109.5° |
| C11 | C10 | C19 | 104.8° | 109.4° |
| C10 | C11 | H111 | 109.9° | 109.5° |
| C10 | C11 | H112 | 115.7° | 109.5° |
| C10 | C11 | H113 | 109.9° | 109.5° |
| C15 | C10 | C19 | 109.2° | 109.4° |
| C10 | C15 | H151 | 111.9° | 109.5° |
| C10 | C15 | H152 | 110.3° | 109.5° |
| C10 | C15 | H153 | 111.9° | 109.5° |
| C10 | C19 | H191 | 112.0° | 109.4° |
| C10 | C19 | H192 | 110.0° | 109.5° |
| C10 | C19 | H193 | 112.1° | 109.5° |
| H111 | C11 | H112 | 109.9° | 109.5° |
| H111 | C11 | H113 | 100.3° | 109.5° |
| H112 | C11 | H113 | 109.9° | 109.4° |
| H151 | C15 | H152 | 111.9° | 109.4° |
| H151 | C15 | H153 | 98.5° | 109.5° |
| H152 | C15 | H153 | 111.8° | 109.5° |
| H191 | C19 | H192 | 112.0° | 109.5° |
| H191 | C19 | H193 | 98.3° | 109.5° |
| H192 | C19 | H193 | 112.0° | 109.5° |
| C24 | C23 | C28 | 105.6° | 109.5° |
| C24 | C23 | C32 | 106.9° | 109.5° |
| C23 | C24 | H241 | 110.0° | 109.5° |
| C23 | C24 | H242 | 115.4° | 109.5° |
| C23 | C24 | H243 | 110.0° | 109.5° |
| C28 | C23 | C32 | 106.2° | 109.4° |
| C23 | C28 | H281 | 111.7° | 109.5° |
| C23 | C28 | H282 | 110.7° | 109.5° |
| C23 | C28 | H283 | 111.8° | 109.5° |
| C23 | C32 | H321 | 111.5° | 109.5° |
| C23 | C32 | H322 | 111.4° | 109.4° |
| C23 | C32 | H323 | 111.5° | 109.5° |
| H241 | C24 | H242 | 110.1° | 109.5° |
| H241 | C24 | H243 | 100.2° | 109.5° |
| H242 | C24 | H243 | 110.1° | 109.5° |
| H281 | C28 | H282 | 111.8° | 109.4° |
| H281 | C28 | H283 | 98.6° | 109.4° |
| H282 | C28 | H283 | 111.7° | 109.5° |
| H321 | C32 | H322 | 111.5° | 109.4° |
| H321 | C32 | H323 | 98.8° | 109.5° |
| H322 | C32 | H323 | 111.5° | 109.5° |
| C12 | C14 | H14 | 120.6° | 119.9° |
| C14 | C12 | O2 | 124.8° | 120.0° |
| C14 | C12 | O3 | 116.6° | 119.9° |
| O2 | C12 | O3 | 118.7° | 120.0° |
| C12 | O2 | HO2 | 124.8° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C16 | H161 | H162 | 129.0° | 120.0° |
| C9 | C16 | H161 | H163 | 115.5° | 119.9° |
| C9 | C16 | H162 | H163 | 125.3° | 120.0° |
| C16 | C9 | C13 | C14 | 179.9° | 179.9° |
| C16 | C9 | C13 | C8 | 0.0° | 0.1° |
| C16 | C9 | C13 | H13 | 179.9° | 180.0° |
| C16 | C9 | C14 | C12 | 0.4° | 17.6° |
| C16 | C9 | C14 | H14 | 179.7° | 162.5° |
| H161 | C16 | H162 | H163 | 109.4° | 120.1° |
| H161 | C16 | C9 | C13 | 54.7° | 173.7° |
| H161 | C16 | C9 | C14 | 125.3° | 6.2° |
| H162 | C16 | C9 | C13 | 180.0° | 53.7° |
| H162 | C16 | C9 | C14 | 0.1° | 126.2° |
| H163 | C16 | C9 | C13 | 54.7° | 66.3° |
| H163 | C16 | C9 | C14 | 125.2° | 113.8° |
| C9 | C13 | C8 | H13 | 180.0° | 180.0° |
| C9 | C13 | C8 | C44 | 179.3° | 180.0° |
| C9 | C13 | C8 | H8 | 0.7° | 0.0° |
| C13 | C9 | C14 | C12 | 179.7° | 162.5° |
| C13 | C9 | C14 | H14 | 0.3° | 17.4° |
| C14 | C9 | C13 | C8 | 180.0° | 180.0° |
| C14 | C9 | C13 | H13 | 0.0° | 0.1° |
| C9 | C14 | C12 | H14 | 180.0° | 179.9° |
| C9 | C14 | C12 | O2 | 0.3° | 173.2° |
| C9 | C14 | C12 | O3 | 179.2° | 6.8° |
| C13 | C8 | C44 | H8 | 180.0° | 179.9° |
| C13 | C8 | C44 | C42 | 153.0° | 174.6° |
| C13 | C8 | C44 | H44 | 27.0° | 5.6° |
| H13 | C13 | C8 | C44 | 0.7° | 0.1° |
| H13 | C13 | C8 | H8 | 179.3° | 180.0° |
| C8 | C44 | C42 | H44 | 180.0° | 179.8° |
| C8 | C44 | C42 | C7 | 0.1° | 5.9° |
| C8 | C44 | C42 | C3 | 178.7° | 174.1° |
| H8 | C8 | C44 | C42 | 27.0° | 5.4° |
| H8 | C8 | C44 | H44 | 152.9° | 174.4° |
| C44 | C42 | C7 | C3 | 178.9° | 180.0° |
| C44 | C42 | C7 | H71 | 54.7° | 5.5° |
| C44 | C42 | C7 | H72 | 180.0° | 125.4° |
| C44 | C42 | C7 | H73 | 54.7° | 114.5° |
| C44 | C42 | C3 | C4 | 6.6° | 120.0° |
| C44 | C42 | C3 | C2 | 173.0° | 60.2° |
| H44 | C44 | C42 | C7 | 179.9° | 173.9° |
| H44 | C44 | C42 | C3 | 1.2° | 6.1° |
| C42 | C7 | H71 | H72 | 132.4° | 119.9° |
| C42 | C7 | H71 | H73 | 113.8° | 120.0° |
| C42 | C7 | H72 | H73 | 125.2° | 120.1° |
| C7 | C42 | C3 | C4 | 174.5° | 60.0° |
| C7 | C42 | C3 | C2 | 5.9° | 119.8° |
| C3 | C42 | C7 | H71 | 126.4° | 174.5° |
| C3 | C42 | C7 | H72 | 1.1° | 54.6° |
| C3 | C42 | C7 | H73 | 124.2° | 65.5° |
| C42 | C3 | C4 | C2 | 179.7° | 179.8° |
| C42 | C3 | C4 | C5 | 179.3° | 180.0° |
| C42 | C3 | C4 | H4 | 0.7° | 0.0° |
| C42 | C3 | C2 | C1 | 179.4° | 179.7° |
| C42 | C3 | C2 | H2 | 0.6° | 0.2° |
| H71 | C7 | H72 | H73 | 109.5° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | C23 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.5° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.2° |
| C2 | C3 | C4 | H4 | 179.7° | 179.7° |
| C3 | C2 | C1 | C6 | 0.3° | 0.6° |
| C3 | C2 | C1 | H2 | 180.0° | 179.5° |
| C3 | C2 | C1 | C10 | 179.9° | 179.7° |
| C4 | C5 | C6 | C23 | 179.7° | 179.9° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C4 | C5 | C6 | H6 | 179.6° | 179.9° |
| C4 | C5 | C23 | C24 | 122.4° | 0.1° |
| C4 | C5 | C23 | C28 | 117.8° | 120.1° |
| C4 | C5 | C23 | C32 | 0.2° | 120.0° |
| H4 | C4 | C5 | C6 | 179.6° | 180.0° |
| H4 | C4 | C5 | C23 | 0.1° | 0.1° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.3° | 0.3° |
| C5 | C6 | C1 | C10 | 179.8° | 180.0° |
| C6 | C5 | C23 | C24 | 57.3° | 180.0° |
| C6 | C5 | C23 | C28 | 62.5° | 60.0° |
| C6 | C5 | C23 | C32 | 179.5° | 59.9° |
| C23 | C5 | C6 | C1 | 179.9° | 179.9° |
| C23 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | C23 | C24 | C28 | 122.6° | 120.0° |
| C5 | C23 | C24 | C32 | 124.5° | 120.0° |
| C5 | C23 | C28 | C32 | 121.1° | 120.0° |
| C5 | C23 | C24 | H241 | 54.7° | 180.0° |
| C5 | C23 | C24 | H242 | 180.0° | 60.0° |
| C5 | C23 | C24 | H243 | 54.7° | 60.0° |
| C5 | C23 | C28 | H281 | 54.7° | 60.0° |
| C5 | C23 | C28 | H282 | 180.0° | 60.0° |
| C5 | C23 | C28 | H283 | 54.7° | 180.0° |
| C5 | C23 | C32 | H321 | 54.7° | 60.1° |
| C5 | C23 | C32 | H322 | 180.0° | 180.0° |
| C5 | C23 | C32 | H323 | 54.7° | 60.0° |
| C6 | C1 | C2 | C10 | 179.8° | 179.7° |
| C6 | C1 | C2 | H2 | 179.8° | 179.9° |
| C6 | C1 | C10 | C11 | 5.8° | 179.9° |
| C6 | C1 | C10 | C15 | 115.2° | 60.0° |
| C6 | C1 | C10 | C19 | 124.4° | 60.0° |
| H6 | C6 | C1 | C2 | 179.6° | 179.7° |
| H6 | C6 | C1 | C10 | 0.2° | 0.1° |
| C2 | C1 | C10 | C11 | 174.3° | 0.2° |
| C2 | C1 | C10 | C15 | 64.7° | 120.3° |
| C2 | C1 | C10 | C19 | 55.8° | 119.7° |
| C10 | C1 | C2 | H2 | 0.1° | 0.3° |
| C1 | C10 | C11 | C15 | 123.1° | 120.1° |
| C1 | C10 | C11 | C19 | 121.3° | 120.0° |
| C1 | C10 | C15 | C19 | 120.9° | 120.0° |
| C1 | C10 | C11 | H111 | 54.8° | 180.0° |
| C1 | C10 | C11 | H112 | 180.0° | 60.0° |
| C1 | C10 | C11 | H113 | 54.7° | 60.0° |
| C1 | C10 | C15 | H151 | 54.8° | 60.0° |
| C1 | C10 | C15 | H152 | 180.0° | 59.9° |
| C1 | C10 | C15 | H153 | 54.8° | 180.0° |
| C1 | C10 | C19 | H191 | 54.7° | 60.0° |
| C1 | C10 | C19 | H192 | 180.0° | 180.0° |
| C1 | C10 | C19 | H193 | 54.7° | 60.0° |
| C11 | C10 | C15 | C19 | 112.7° | 119.9° |
| C10 | C11 | H111 | H112 | 128.5° | 120.0° |
| C10 | C11 | H111 | H113 | 115.7° | 120.0° |
| C10 | C11 | H112 | H113 | 125.3° | 120.0° |
| C11 | C10 | C15 | H151 | 71.6° | 60.0° |
| C11 | C10 | C15 | H152 | 53.6° | 180.0° |
| C11 | C10 | C15 | H153 | 178.9° | 60.0° |
| C11 | C10 | C19 | H191 | 179.8° | 60.0° |
| C11 | C10 | C19 | H192 | 55.0° | 60.0° |
| C11 | C10 | C19 | H193 | 70.3° | 180.0° |
| C15 | C10 | C11 | H111 | 177.8° | 59.9° |
| C15 | C10 | C11 | H112 | 57.0° | 180.0° |
| C15 | C10 | C11 | H113 | 68.3° | 60.1° |
| C10 | C15 | H151 | H152 | 124.4° | 120.0° |
| C10 | C15 | H151 | H153 | 117.8° | 120.0° |
| C10 | C15 | H152 | H153 | 125.3° | 120.1° |
| C15 | C10 | C19 | H191 | 66.5° | 180.0° |
| C15 | C10 | C19 | H192 | 58.8° | 60.0° |
| C15 | C10 | C19 | H193 | 175.9° | 60.0° |
| C19 | C10 | C11 | H111 | 66.6° | 60.0° |
| C19 | C10 | C11 | H112 | 58.7° | 60.0° |
| C19 | C10 | C11 | H113 | 176.0° | 180.0° |
| C19 | C10 | C15 | H151 | 175.7° | 180.0° |
| C19 | C10 | C15 | H152 | 59.0° | 60.1° |
| C19 | C10 | C15 | H153 | 66.2° | 60.0° |
| C10 | C19 | H191 | H192 | 124.1° | 120.0° |
| C10 | C19 | H191 | H193 | 118.0° | 120.0° |
| C10 | C19 | H192 | H193 | 125.3° | 120.0° |
| H111 | C11 | H112 | H113 | 109.5° | 120.0° |
| H151 | C15 | H152 | H153 | 109.5° | 120.0° |
| H191 | C19 | H192 | H193 | 109.4° | 120.0° |
| C24 | C23 | C28 | C32 | 113.3° | 120.0° |
| C23 | C24 | H241 | H242 | 128.3° | 120.0° |
| C23 | C24 | H241 | H243 | 115.8° | 120.0° |
| C23 | C24 | H242 | H243 | 125.2° | 120.0° |
| C24 | C23 | C28 | H281 | 70.9° | 60.0° |
| C24 | C23 | C28 | H282 | 54.5° | 180.0° |
| C24 | C23 | C28 | H283 | 179.7° | 59.9° |
| C24 | C23 | C32 | H321 | 178.3° | 60.0° |
| C24 | C23 | C32 | H322 | 53.1° | 60.0° |
| C24 | C23 | C32 | H323 | 72.2° | 180.0° |
| C28 | C23 | C24 | H241 | 177.3° | 60.0° |
| C28 | C23 | C24 | H242 | 57.4° | 180.0° |
| C28 | C23 | C24 | H243 | 67.9° | 60.0° |
| C23 | C28 | H281 | H282 | 124.7° | 120.0° |
| C23 | C28 | H281 | H283 | 117.6° | 120.0° |
| C23 | C28 | H282 | H283 | 125.3° | 120.1° |
| C28 | C23 | C32 | H321 | 66.0° | 180.0° |
| C28 | C23 | C32 | H322 | 59.3° | 60.0° |
| C28 | C23 | C32 | H323 | 175.4° | 60.0° |
| C32 | C23 | C24 | H241 | 69.8° | 60.0° |
| C32 | C23 | C24 | H242 | 55.5° | 60.0° |
| C32 | C23 | C24 | H243 | 179.3° | 180.0° |
| C32 | C23 | C28 | H281 | 175.8° | 180.0° |
| C32 | C23 | C28 | H282 | 58.9° | 60.0° |
| C32 | C23 | C28 | H283 | 66.3° | 60.1° |
| C23 | C32 | H321 | H322 | 125.2° | 119.9° |
| C23 | C32 | H321 | H323 | 117.4° | 120.1° |
| C23 | C32 | H322 | H323 | 125.3° | 120.1° |
| H241 | C24 | H242 | H243 | 109.5° | 120.0° |
| H281 | C28 | H282 | H283 | 109.4° | 120.0° |
| H321 | C32 | H322 | H323 | 109.5° | 120.0° |
| C14 | C12 | O2 | O3 | 179.5° | 180.0° |
| C14 | C12 | O2 | HO2 | 180.0° | 180.0° |
| H14 | C14 | C12 | O2 | 179.7° | 6.8° |
| H14 | C14 | C12 | O3 | 0.8° | 173.2° |
| O3 | C12 | O2 | HO2 | 0.5° | 0.0° |
