QUD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.26Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.64Å | Aromatic |
| C2 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C7 | doub | 1.36Å | 1.32Å | Aromatic |
| C4 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.56Å | Aromatic |
| C6 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.33Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.52Å | Aromatic |
| C8 | C12 | doub | 1.37Å | 1.47Å | Aromatic |
| C9 | C10 | sing | 1.42Å | 1.37Å | Aromatic |
| C9 | C15 | doub | 1.41Å | 1.45Å | Aromatic |
| C10 | N31 | doub | 1.34Å | 1.36Å | Aromatic |
| C11 | O35 | sing | 1.36Å | 1.48Å | |
| C12 | O35 | sing | 1.36Å | 1.51Å | |
| C13 | N30 | doub | 1.33Å | 1.35Å | Aromatic |
| C13 | N31 | sing | 1.32Å | 1.45Å | Aromatic |
| C13 | N32 | sing | 1.38Å | 1.41Å | |
| C14 | C26 | sing | 1.51Å | 1.64Å | |
| C14 | N33 | sing | 1.35Å | 1.36Å | |
| C14 | O34 | doub | 1.21Å | 1.28Å | |
| C15 | N30 | sing | 1.32Å | 1.55Å | Aromatic |
| C16 | C18 | sing | 1.53Å | 1.57Å | |
| C16 | C19 | sing | 1.53Å | 1.51Å | |
| C17 | C20 | sing | 1.53Å | 1.49Å | |
| C17 | C21 | sing | 1.53Å | 1.51Å | |
| C18 | C22 | sing | 1.53Å | 1.60Å | |
| C19 | C23 | sing | 1.53Å | 1.58Å | |
| C20 | C24 | sing | 1.53Å | 1.47Å | |
| C21 | C25 | sing | 1.53Å | 1.53Å | |
| C22 | C26 | sing | 1.53Å | 1.46Å | |
| C23 | C26 | sing | 1.53Å | 1.62Å | |
| C24 | C27 | sing | 1.53Å | 1.56Å | |
| C25 | C27 | sing | 1.53Å | 1.55Å | |
| C27 | C29 | sing | 1.53Å | 1.61Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | N33 | sing | 1.47Å | 1.43Å | |
| C29 | N30 | sing | 1.47Å | 1.49Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N32 | H321 | sing | 0.97Å | 1.00Å | |
| N32 | H322 | sing | 0.97Å | 1.00Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| N33 | H33 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 129.0° | 120.1° |
| C1 | C2 | C5 | 119.2° | 120.1° |
| C2 | C1 | H1 | 115.5° | 120.0° |
| C1 | C2 | H2 | 120.4° | 120.0° |
| C1 | C3 | C6 | 111.5° | 120.1° |
| C3 | C1 | H1 | 115.5° | 119.9° |
| C1 | C3 | H3 | 124.3° | 120.0° |
| C2 | C5 | C11 | 117.1° | 119.9° |
| C5 | C2 | H2 | 120.4° | 120.0° |
| C2 | C5 | H5 | 121.5° | 120.1° |
| C3 | C6 | C11 | 120.6° | 119.9° |
| C6 | C3 | H3 | 124.3° | 119.9° |
| C3 | C6 | H6 | 119.7° | 120.1° |
| C7 | C4 | C10 | 120.3° | 119.7° |
| C4 | C7 | C12 | 128.0° | 121.0° |
| C7 | C4 | H4 | 119.8° | 120.1° |
| C4 | C7 | H7 | 116.0° | 119.5° |
| C4 | C10 | C9 | 122.0° | 119.4° |
| C4 | C10 | N31 | 117.0° | 121.9° |
| C10 | C4 | H4 | 119.8° | 120.2° |
| C5 | C11 | C6 | 122.7° | 119.8° |
| C5 | C11 | O35 | 112.2° | 120.1° |
| C11 | C5 | H5 | 121.5° | 120.0° |
| C6 | C11 | O35 | 125.1° | 120.1° |
| C11 | C6 | H6 | 119.7° | 120.0° |
| C7 | C12 | C8 | 113.7° | 120.9° |
| C7 | C12 | O35 | 119.5° | 119.5° |
| C12 | C7 | H7 | 116.0° | 119.5° |
| C9 | C8 | C12 | 121.2° | 119.5° |
| C8 | C9 | C10 | 114.7° | 119.6° |
| C8 | C9 | C15 | 125.3° | 122.0° |
| C9 | C8 | H8 | 119.4° | 120.3° |
| C8 | C12 | O35 | 126.8° | 119.6° |
| C12 | C8 | H8 | 119.4° | 120.2° |
| C10 | C9 | C15 | 120.0° | 118.4° |
| C9 | C10 | N31 | 121.0° | 118.7° |
| C9 | C15 | N30 | 114.7° | 118.5° |
| C9 | C15 | H15 | 122.6° | 120.8° |
| C10 | N31 | C13 | 126.7° | 120.2° |
| C11 | O35 | C12 | 108.8° | 118.0° |
| N30 | C13 | N31 | 113.2° | 122.7° |
| N30 | C13 | N32 | 123.1° | 118.6° |
| C13 | N30 | C15 | 124.3° | 121.5° |
| C13 | N30 | C29 | 119.0° | 119.2° |
| N31 | C13 | N32 | 123.7° | 118.7° |
| C13 | N32 | H321 | 107.9° | 120.0° |
| C13 | N32 | H322 | 126.1° | 120.0° |
| C26 | C14 | N33 | 113.5° | 120.0° |
| C26 | C14 | O34 | 121.8° | 120.0° |
| C14 | C26 | C22 | 109.6° | 109.5° |
| C14 | C26 | C23 | 104.6° | 109.5° |
| C14 | C26 | H26 | 110.6° | 109.5° |
| N33 | C14 | O34 | 124.7° | 120.0° |
| C14 | N33 | C28 | 132.3° | 120.0° |
| C14 | N33 | H33 | 113.9° | 120.0° |
| C15 | N30 | C29 | 113.8° | 119.2° |
| N30 | C15 | H15 | 122.6° | 120.7° |
| C18 | C16 | C19 | 111.8° | 109.5° |
| C16 | C18 | C22 | 114.8° | 109.4° |
| C18 | C16 | H161 | 108.7° | 109.4° |
| C18 | C16 | H162 | 108.2° | 109.4° |
| C16 | C18 | H181 | 107.7° | 109.5° |
| C16 | C18 | H182 | 106.5° | 109.5° |
| C16 | C19 | C23 | 106.4° | 109.5° |
| C19 | C16 | H161 | 108.7° | 109.5° |
| C19 | C16 | H162 | 108.2° | 109.5° |
| C16 | C19 | H191 | 110.5° | 109.4° |
| C16 | C19 | H192 | 111.2° | 109.5° |
| C20 | C17 | C21 | 114.8° | 109.5° |
| C17 | C20 | C24 | 107.9° | 109.5° |
| C20 | C17 | H171 | 107.7° | 109.5° |
| C20 | C17 | H172 | 106.5° | 109.4° |
| C17 | C20 | H201 | 110.0° | 109.5° |
| C17 | C20 | H202 | 110.3° | 109.5° |
| C17 | C21 | C25 | 108.3° | 109.5° |
| C21 | C17 | H171 | 107.8° | 109.5° |
| C21 | C17 | H172 | 106.5° | 109.4° |
| C17 | C21 | H211 | 109.9° | 109.4° |
| C17 | C21 | H212 | 110.2° | 109.5° |
| C18 | C22 | C26 | 117.8° | 109.5° |
| C22 | C18 | H181 | 107.8° | 109.5° |
| C22 | C18 | H182 | 106.6° | 109.5° |
| C18 | C22 | H221 | 106.8° | 109.5° |
| C18 | C22 | H222 | 104.9° | 109.4° |
| C19 | C23 | C26 | 115.9° | 109.5° |
| C23 | C19 | H191 | 110.5° | 109.5° |
| C23 | C19 | H192 | 111.2° | 109.5° |
| C19 | C23 | H231 | 107.4° | 109.4° |
| C19 | C23 | H232 | 105.9° | 109.5° |
| C20 | C24 | C27 | 109.2° | 109.4° |
| C24 | C20 | H201 | 110.0° | 109.4° |
| C24 | C20 | H202 | 110.3° | 109.5° |
| C20 | C24 | H241 | 109.6° | 109.5° |
| C20 | C24 | H242 | 109.6° | 109.5° |
| C21 | C25 | C27 | 105.0° | 109.4° |
| C25 | C21 | H211 | 109.9° | 109.5° |
| C25 | C21 | H212 | 110.1° | 109.4° |
| C21 | C25 | H251 | 111.0° | 109.5° |
| C21 | C25 | H252 | 111.9° | 109.5° |
| C22 | C26 | C23 | 103.2° | 109.5° |
| C22 | C26 | H26 | 111.8° | 109.5° |
| C26 | C22 | H221 | 106.8° | 109.5° |
| C26 | C22 | H222 | 104.8° | 109.5° |
| C23 | C26 | H26 | 116.4° | 109.5° |
| C26 | C23 | H231 | 107.4° | 109.5° |
| C26 | C23 | H232 | 105.9° | 109.5° |
| C24 | C27 | C25 | 124.6° | 109.5° |
| C24 | C27 | C29 | 112.0° | 109.5° |
| C27 | C24 | H241 | 109.5° | 109.4° |
| C27 | C24 | H242 | 109.6° | 109.4° |
| C24 | C27 | H27 | 95.6° | 109.5° |
| C25 | C27 | C29 | 112.4° | 109.4° |
| C27 | C25 | H251 | 111.0° | 109.4° |
| C27 | C25 | H252 | 111.9° | 109.5° |
| C25 | C27 | H27 | 94.9° | 109.5° |
| C27 | C29 | C28 | 104.5° | 109.5° |
| C27 | C29 | N30 | 105.2° | 109.5° |
| C29 | C27 | H27 | 114.3° | 109.5° |
| C27 | C29 | H29 | 114.9° | 109.5° |
| C29 | C28 | N33 | 109.0° | 109.5° |
| C28 | C29 | N30 | 108.5° | 109.4° |
| C28 | C29 | H29 | 112.0° | 109.5° |
| C29 | C28 | H281 | 109.6° | 109.5° |
| C29 | C28 | H282 | 109.7° | 109.5° |
| C28 | N33 | H33 | 113.8° | 120.0° |
| N33 | C28 | H281 | 109.6° | 109.5° |
| N33 | C28 | H282 | 109.7° | 109.5° |
| N30 | C29 | H29 | 111.3° | 109.4° |
| H321 | N32 | H322 | 126.1° | 120.0° |
| H161 | C16 | H162 | 111.3° | 109.5° |
| H181 | C18 | H182 | 113.7° | 109.5° |
| H191 | C19 | H192 | 107.1° | 109.5° |
| H171 | C17 | H172 | 113.7° | 109.5° |
| H201 | C20 | H202 | 108.3° | 109.5° |
| H211 | C21 | H212 | 108.5° | 109.5° |
| H221 | C22 | H222 | 116.3° | 109.5° |
| H231 | C23 | H232 | 114.7° | 109.5° |
| H241 | C24 | H242 | 109.3° | 109.5° |
| H251 | C25 | H252 | 106.1° | 109.5° |
| H281 | C28 | H282 | 109.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C5 | H2 | 180.0° | 179.9° |
| C2 | C1 | C3 | C6 | 1.8° | 0.0° |
| C1 | C2 | C5 | C11 | 0.5° | 0.1° |
| C2 | C1 | C3 | H3 | 178.2° | 179.9° |
| C1 | C2 | C5 | H5 | 179.5° | 180.0° |
| C3 | C1 | C2 | C5 | 0.5° | 0.0° |
| C1 | C3 | C6 | H3 | 180.0° | 179.9° |
| C1 | C3 | C6 | C11 | 2.0° | 0.0° |
| C3 | C1 | C2 | H2 | 179.5° | 180.0° |
| C1 | C3 | C6 | H6 | 178.0° | 180.0° |
| C2 | C5 | C11 | H5 | 180.0° | 179.9° |
| C2 | C5 | C11 | C6 | 0.2° | 0.0° |
| C2 | C5 | C11 | O35 | 179.6° | 180.0° |
| C5 | C2 | C1 | H1 | 179.5° | 179.7° |
| C3 | C6 | C11 | C5 | 1.3° | 0.0° |
| C3 | C6 | C11 | H6 | 180.0° | 180.0° |
| C3 | C6 | C11 | O35 | 179.0° | 180.0° |
| C6 | C3 | C1 | H1 | 178.2° | 179.7° |
| C7 | C4 | C10 | H4 | 180.0° | 179.7° |
| C4 | C7 | C12 | H7 | 180.0° | 179.9° |
| C4 | C7 | C12 | C8 | 3.6° | 0.0° |
| C7 | C4 | C10 | C9 | 2.0° | 0.0° |
| C7 | C4 | C10 | N31 | 175.3° | 179.9° |
| C4 | C7 | C12 | O35 | 177.1° | 180.0° |
| C10 | C4 | C7 | C12 | 3.2° | 0.0° |
| C4 | C10 | C9 | C8 | 1.5° | 0.0° |
| C4 | C10 | C9 | N31 | 177.2° | 179.9° |
| C4 | C10 | C9 | C15 | 180.0° | 180.0° |
| C4 | C10 | N31 | C13 | 177.6° | 180.0° |
| C10 | C4 | C7 | H7 | 176.7° | 179.9° |
| C5 | C11 | C6 | O35 | 179.7° | 180.0° |
| C5 | C11 | O35 | C12 | 179.9° | 4.0° |
| C11 | C5 | C2 | H2 | 179.5° | 180.0° |
| C5 | C11 | C6 | H6 | 178.7° | 180.0° |
| C6 | C11 | O35 | C12 | 0.2° | 176.0° |
| C11 | C6 | C3 | H3 | 178.0° | 180.0° |
| C6 | C11 | C5 | H5 | 179.8° | 180.0° |
| C7 | C12 | C8 | C9 | 2.8° | 0.0° |
| C7 | C12 | C8 | O35 | 179.3° | 180.0° |
| C7 | C12 | O35 | C11 | 111.3° | 77.7° |
| C12 | C7 | C4 | H4 | 176.8° | 179.7° |
| C7 | C12 | C8 | H8 | 177.1° | 180.0° |
| C9 | C8 | C12 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C15 | 178.5° | 180.0° |
| C8 | C9 | C10 | N31 | 175.7° | 180.0° |
| C9 | C8 | C12 | O35 | 177.9° | 180.0° |
| C8 | C9 | C15 | N30 | 174.3° | 180.0° |
| C8 | C9 | C15 | H15 | 5.7° | 0.0° |
| C12 | C8 | C9 | C10 | 2.0° | 0.0° |
| C12 | C8 | C9 | C15 | 179.6° | 180.0° |
| C8 | C12 | O35 | C11 | 67.9° | 102.3° |
| C8 | C12 | C7 | H7 | 176.4° | 179.9° |
| C9 | C10 | N31 | C13 | 0.3° | 0.1° |
| C10 | C9 | C15 | N30 | 4.0° | 0.0° |
| C9 | C10 | C4 | H4 | 178.0° | 179.7° |
| C10 | C9 | C8 | H8 | 178.0° | 180.0° |
| C10 | C9 | C15 | H15 | 176.0° | 179.9° |
| C15 | C9 | C10 | N31 | 2.8° | 0.1° |
| C9 | C15 | N30 | C13 | 3.2° | 0.0° |
| C9 | C15 | N30 | H15 | 180.0° | 180.0° |
| C9 | C15 | N30 | C29 | 157.6° | 180.0° |
| C15 | C9 | C8 | H8 | 0.4° | 0.0° |
| C10 | N31 | C13 | N30 | 0.6° | 0.0° |
| C10 | N31 | C13 | N32 | 178.8° | 180.0° |
| N31 | C10 | C4 | H4 | 4.7° | 0.2° |
| O35 | C11 | C5 | H5 | 0.4° | 0.1° |
| O35 | C11 | C6 | H6 | 1.0° | 0.0° |
| O35 | C12 | C7 | H7 | 2.9° | 0.0° |
| O35 | C12 | C8 | H8 | 2.1° | 0.0° |
| N30 | C13 | N31 | N32 | 179.4° | 180.0° |
| C13 | N30 | C15 | C29 | 160.7° | 180.0° |
| C13 | N30 | C29 | C27 | 128.5° | 116.7° |
| C13 | N30 | C29 | C28 | 120.2° | 123.4° |
| C13 | N30 | C15 | H15 | 176.8° | 180.0° |
| N30 | C13 | N32 | H321 | 0.3° | 157.0° |
| N30 | C13 | N32 | H322 | 179.7° | 23.1° |
| C13 | N30 | C29 | H29 | 3.5° | 3.4° |
| N31 | C13 | N30 | C15 | 0.9° | 0.0° |
| N31 | C13 | N30 | C29 | 158.9° | 180.0° |
| N31 | C13 | N32 | H321 | 179.7° | 23.0° |
| N31 | C13 | N32 | H322 | 0.3° | 156.9° |
| N32 | C13 | N30 | C15 | 179.6° | 180.0° |
| N32 | C13 | N30 | C29 | 20.6° | 0.0° |
| C13 | N32 | H321 | H322 | 180.0° | 179.9° |
| C26 | C14 | N33 | O34 | 179.8° | 180.0° |
| C14 | C26 | C22 | C18 | 160.2° | 180.0° |
| C14 | C26 | C23 | C19 | 176.0° | 180.0° |
| C14 | C26 | C22 | C23 | 111.0° | 120.0° |
| C14 | C26 | C22 | H26 | 123.1° | 120.0° |
| C14 | C26 | C23 | H26 | 122.4° | 120.0° |
| C26 | C14 | N33 | C28 | 179.4° | 180.0° |
| C26 | C14 | N33 | H33 | 0.6° | 0.0° |
| C14 | C26 | C22 | H221 | 40.2° | 60.0° |
| C14 | C26 | C22 | H222 | 83.7° | 60.0° |
| C14 | C26 | C23 | H231 | 64.0° | 60.0° |
| C14 | C26 | C23 | H232 | 58.9° | 60.0° |
| N33 | C14 | C26 | C22 | 84.5° | 180.0° |
| N33 | C14 | C26 | C23 | 165.5° | 60.0° |
| C14 | N33 | C28 | C29 | 113.5° | 175.1° |
| C14 | N33 | C28 | H33 | 180.0° | 180.0° |
| N33 | C14 | C26 | H26 | 39.3° | 60.0° |
| C14 | N33 | C28 | H281 | 6.5° | 64.9° |
| C14 | N33 | C28 | H282 | 126.3° | 55.1° |
| O34 | C14 | C26 | C22 | 95.7° | 0.0° |
| O34 | C14 | C26 | C23 | 14.3° | 120.0° |
| O34 | C14 | N33 | C28 | 0.9° | 0.0° |
| O34 | C14 | C26 | H26 | 140.4° | 120.0° |
| O34 | C14 | N33 | H33 | 179.1° | 180.0° |
| C15 | N30 | C29 | C27 | 69.7° | 63.3° |
| C15 | N30 | C29 | C28 | 41.7° | 56.7° |
| C15 | N30 | C29 | H29 | 165.3° | 176.7° |
| C18 | C16 | C19 | H161 | 120.0° | 120.0° |
| C18 | C16 | C19 | H162 | 119.0° | 120.0° |
| C16 | C18 | C22 | H181 | 120.0° | 120.0° |
| C16 | C18 | C22 | H182 | 117.6° | 120.0° |
| C18 | C16 | C19 | C23 | 53.1° | 60.0° |
| C16 | C18 | C22 | C26 | 46.5° | 60.0° |
| C18 | C16 | H161 | H162 | 119.0° | 119.9° |
| C16 | C18 | H181 | H182 | 117.8° | 120.0° |
| C18 | C16 | C19 | H191 | 66.9° | 60.0° |
| C18 | C16 | C19 | H192 | 174.3° | 180.0° |
| C16 | C18 | C22 | H221 | 73.5° | 60.0° |
| C16 | C18 | C22 | H222 | 162.5° | 180.0° |
| C19 | C16 | C18 | C22 | 45.8° | 60.0° |
| C16 | C19 | C23 | H191 | 120.0° | 120.0° |
| C16 | C19 | C23 | H192 | 121.2° | 120.0° |
| C16 | C19 | C23 | C26 | 65.1° | 60.0° |
| C19 | C16 | H161 | H162 | 119.1° | 120.1° |
| C19 | C16 | C18 | H181 | 165.8° | 180.0° |
| C19 | C16 | C18 | H182 | 71.9° | 60.0° |
| C16 | C19 | H191 | H192 | 121.2° | 120.0° |
| C16 | C19 | C23 | H231 | 174.9° | 180.0° |
| C16 | C19 | C23 | H232 | 51.9° | 60.0° |
| C20 | C17 | C21 | H171 | 120.0° | 120.1° |
| C20 | C17 | C21 | H172 | 117.6° | 119.9° |
| C17 | C20 | C24 | H201 | 120.0° | 120.0° |
| C17 | C20 | C24 | H202 | 120.6° | 120.0° |
| C20 | C17 | C21 | C25 | 69.7° | 60.0° |
| C17 | C20 | C24 | C27 | 46.8° | 60.0° |
| C20 | C17 | H171 | H172 | 117.8° | 120.0° |
| C17 | C20 | H201 | H202 | 120.6° | 120.0° |
| C20 | C17 | C21 | H211 | 50.3° | 60.0° |
| C20 | C17 | C21 | H212 | 169.8° | 180.0° |
| C17 | C20 | C24 | H241 | 73.2° | 60.0° |
| C17 | C20 | C24 | H242 | 166.9° | 180.0° |
| C21 | C17 | C20 | C24 | 67.5° | 60.0° |
| C17 | C21 | C25 | H211 | 120.0° | 120.0° |
| C17 | C21 | C25 | H212 | 120.5° | 120.0° |
| C17 | C21 | C25 | C27 | 49.1° | 60.0° |
| C21 | C17 | H171 | H172 | 117.8° | 120.0° |
| C21 | C17 | C20 | H201 | 172.5° | 180.0° |
| C21 | C17 | C20 | H202 | 53.1° | 60.0° |
| C17 | C21 | H211 | H212 | 120.5° | 120.0° |
| C17 | C21 | C25 | H251 | 169.1° | 180.0° |
| C17 | C21 | C25 | H252 | 72.6° | 60.0° |
| C18 | C22 | C26 | H221 | 120.0° | 120.0° |
| C18 | C22 | C26 | H222 | 116.1° | 120.0° |
| C18 | C22 | C26 | C23 | 49.2° | 60.0° |
| C18 | C22 | C26 | H26 | 76.7° | 60.0° |
| C22 | C18 | C16 | H161 | 165.8° | 180.0° |
| C22 | C18 | C16 | H162 | 73.3° | 60.0° |
| C22 | C18 | H181 | H182 | 117.9° | 120.0° |
| C18 | C22 | H221 | H222 | 116.6° | 120.0° |
| C19 | C23 | C26 | C22 | 61.3° | 60.0° |
| C19 | C23 | C26 | H231 | 120.0° | 120.0° |
| C19 | C23 | C26 | H232 | 117.1° | 120.0° |
| C19 | C23 | C26 | H26 | 61.6° | 60.0° |
| C23 | C19 | C16 | H161 | 173.1° | 180.0° |
| C23 | C19 | C16 | H162 | 65.9° | 60.0° |
| C23 | C19 | H191 | H192 | 121.2° | 120.0° |
| C19 | C23 | H231 | H232 | 117.4° | 120.0° |
| C20 | C24 | C27 | H241 | 120.0° | 120.0° |
| C20 | C24 | C27 | H242 | 120.1° | 120.0° |
| C20 | C24 | C27 | C25 | 40.7° | 60.0° |
| C20 | C24 | C27 | C29 | 178.2° | 180.0° |
| C24 | C20 | C17 | H171 | 172.5° | 180.0° |
| C24 | C20 | C17 | H172 | 50.2° | 60.0° |
| C24 | C20 | H201 | H202 | 120.6° | 119.9° |
| C20 | C24 | H241 | H242 | 120.1° | 120.1° |
| C20 | C24 | C27 | H27 | 59.1° | 60.0° |
| C21 | C25 | C27 | C24 | 41.0° | 60.0° |
| C21 | C25 | C27 | H251 | 120.0° | 120.0° |
| C21 | C25 | C27 | H252 | 121.6° | 120.0° |
| C21 | C25 | C27 | C29 | 178.0° | NaN° |
| C25 | C21 | C17 | H171 | 170.3° | 180.0° |
| C25 | C21 | C17 | H172 | 47.9° | 59.9° |
| C25 | C21 | H211 | H212 | 120.4° | 120.0° |
| C21 | C25 | H251 | H252 | 121.8° | 120.1° |
| C21 | C25 | C27 | H27 | 59.2° | 60.0° |
| C22 | C26 | C23 | H26 | 122.9° | 120.0° |
| C26 | C22 | C18 | H181 | 166.5° | 180.0° |
| C26 | C22 | C18 | H182 | 71.2° | 60.0° |
| C26 | C22 | H221 | H222 | 116.5° | 120.0° |
| C22 | C26 | C23 | H231 | 178.7° | 180.0° |
| C22 | C26 | C23 | H232 | 55.8° | 60.0° |
| C26 | C23 | C19 | H191 | 54.9° | 60.0° |
| C26 | C23 | C19 | H192 | 173.7° | 180.0° |
| C23 | C26 | C22 | H221 | 70.8° | 60.0° |
| C23 | C26 | C22 | H222 | 165.3° | 180.0° |
| C26 | C23 | H231 | H232 | 117.3° | 120.0° |
| C24 | C27 | C25 | C29 | 141.0° | 120.0° |
| C24 | C27 | C25 | H27 | 100.2° | 120.0° |
| C24 | C27 | C29 | H27 | 107.3° | 120.0° |
| C24 | C27 | C29 | C28 | 174.9° | 174.4° |
| C24 | C27 | C29 | N30 | 60.8° | 54.5° |
| C27 | C24 | C20 | H201 | 166.8° | 180.0° |
| C27 | C24 | C20 | H202 | 73.8° | 60.0° |
| C27 | C24 | H241 | H242 | 120.1° | 119.9° |
| C24 | C27 | C25 | H251 | 161.0° | 180.0° |
| C24 | C27 | C25 | H252 | 80.6° | 60.0° |
| C24 | C27 | C29 | H29 | 62.0° | 65.5° |
| C25 | C27 | C29 | H27 | 106.7° | 120.1° |
| C25 | C27 | C29 | C28 | 39.1° | 65.6° |
| C25 | C27 | C29 | N30 | 153.2° | 174.4° |
| C27 | C25 | C21 | H211 | 70.9° | 59.9° |
| C27 | C25 | C21 | H212 | 169.6° | 180.0° |
| C25 | C27 | C24 | H241 | 79.3° | 60.0° |
| C25 | C27 | C24 | H242 | 160.8° | 180.0° |
| C27 | C25 | H251 | H252 | 121.8° | 120.0° |
| C25 | C27 | C29 | H29 | 84.0° | 54.4° |
| C27 | C29 | C28 | N30 | 111.9° | 120.0° |
| C27 | C29 | C28 | H29 | 124.9° | 120.1° |
| C27 | C29 | C28 | N33 | 164.8° | 174.6° |
| C27 | C29 | N30 | H29 | 125.1° | 120.0° |
| C29 | C27 | C24 | H241 | 61.8° | 60.0° |
| C29 | C27 | C24 | H242 | 58.1° | 60.0° |
| C29 | C27 | C25 | H251 | 58.0° | 60.0° |
| C29 | C27 | C25 | H252 | 60.3° | 60.0° |
| C27 | C29 | C28 | H281 | 44.8° | 65.4° |
| C27 | C29 | C28 | H282 | 75.0° | 54.6° |
| C29 | C28 | N33 | H281 | 120.0° | 120.0° |
| C29 | C28 | N33 | H282 | 120.2° | 120.0° |
| C28 | C29 | N30 | H29 | 123.6° | 120.0° |
| C29 | C28 | N33 | H33 | 66.5° | 4.9° |
| C28 | C29 | C27 | H27 | 67.6° | 54.4° |
| C29 | C28 | H281 | H282 | 120.2° | 120.0° |
| N33 | C28 | C29 | N30 | 52.9° | 65.5° |
| N33 | C28 | C29 | H29 | 70.3° | 54.5° |
| N33 | C28 | H281 | H282 | 120.2° | 120.0° |
| C29 | N30 | C15 | H15 | 22.4° | 0.1° |
| N30 | C29 | C27 | H27 | 46.5° | 65.5° |
| N30 | C29 | C28 | H281 | 67.0° | 54.5° |
| N30 | C29 | C28 | H282 | 173.1° | 174.6° |
| H1 | C1 | C2 | H2 | 0.5° | 0.3° |
| H1 | C1 | C3 | H3 | 1.8° | 0.2° |
| H2 | C2 | C5 | H5 | 0.4° | 0.1° |
| H3 | C3 | C6 | H6 | 2.0° | 0.0° |
| H4 | C4 | C7 | H7 | 3.3° | 0.3° |
| H26 | C26 | C22 | H221 | 163.3° | 180.0° |
| H26 | C26 | C22 | H222 | 39.4° | 60.0° |
| H26 | C26 | C23 | H231 | 58.4° | 60.0° |
| H26 | C26 | C23 | H232 | 178.7° | 180.0° |
| H33 | N33 | C28 | H281 | 173.5° | 115.2° |
| H33 | N33 | C28 | H282 | 53.7° | 124.8° |
| H161 | C16 | C18 | H181 | 74.2° | 60.0° |
| H161 | C16 | C18 | H182 | 48.1° | 60.1° |
| H161 | C16 | C19 | H191 | 53.1° | 60.0° |
| H161 | C16 | C19 | H192 | 65.7° | 60.0° |
| H162 | C16 | C18 | H181 | 46.8° | 60.0° |
| H162 | C16 | C18 | H182 | 169.1° | 180.0° |
| H162 | C16 | C19 | H191 | 174.1° | 180.0° |
| H162 | C16 | C19 | H192 | 55.3° | 60.0° |
| H181 | C18 | C22 | H221 | 46.5° | 60.0° |
| H181 | C18 | C22 | H222 | 77.5° | 60.0° |
| H182 | C18 | C22 | H221 | 168.8° | 180.0° |
| H182 | C18 | C22 | H222 | 44.9° | 60.0° |
| H191 | C19 | C23 | H231 | 65.1° | 60.0° |
| H191 | C19 | C23 | H232 | 171.9° | NaN° |
| H192 | C19 | C23 | H231 | 53.7° | 60.0° |
| H192 | C19 | C23 | H232 | 69.2° | 60.0° |
| H171 | C17 | C20 | H201 | 52.5° | 60.0° |
| H171 | C17 | C20 | H202 | 66.9° | 60.0° |
| H171 | C17 | C21 | H211 | 69.7° | 60.0° |
| H171 | C17 | C21 | H212 | 49.8° | 60.0° |
| H172 | C17 | C20 | H201 | 69.8° | 60.0° |
| H172 | C17 | C20 | H202 | 170.7° | 180.0° |
| H172 | C17 | C21 | H211 | 167.9° | 179.9° |
| H172 | C17 | C21 | H212 | 72.5° | 60.1° |
| H201 | C20 | C24 | H241 | 46.8° | 60.0° |
| H201 | C20 | C24 | H242 | 73.1° | 60.0° |
| H202 | C20 | C24 | H241 | 166.2° | 180.0° |
| H202 | C20 | C24 | H242 | 46.3° | 59.9° |
| H211 | C21 | C25 | H251 | 49.1° | 60.0° |
| H211 | C21 | C25 | H252 | 167.4° | 179.9° |
| H212 | C21 | C25 | H251 | 70.4° | 60.0° |
| H212 | C21 | C25 | H252 | 47.9° | 60.0° |
| H241 | C24 | C27 | H27 | 179.1° | 180.0° |
| H242 | C24 | C27 | H27 | 60.9° | 60.0° |
| H251 | C25 | C27 | H27 | 60.8° | 60.0° |
| H252 | C25 | C27 | H27 | 179.1° | 180.0° |
| H27 | C27 | C29 | H29 | 169.3° | 174.5° |
| H29 | C29 | C28 | H281 | 169.7° | 174.5° |
| H29 | C29 | C28 | H282 | 49.9° | 65.5° |
