CVI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.46Å | 1.50Å | |
| C1 | C8 | sing | 1.46Å | 1.46Å | |
| C1 | C14 | sing | 1.46Å | 1.49Å | |
| C2 | C3 | sing | 1.40Å | 1.44Å | |
| C2 | C7 | sing | 1.41Å | 1.45Å | |
| C3 | C4 | doub | 1.36Å | 1.41Å | |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.46Å | |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.40Å | 1.46Å | |
| C5 | N1 | doub | 1.37Å | 1.42Å | |
| C6 | C7 | doub | 1.36Å | 1.39Å | |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C7 | H71 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.40Å | 1.43Å | Aromatic |
| C8 | C13 | sing | 1.41Å | 1.45Å | Aromatic |
| C9 | C10 | sing | 1.36Å | 1.41Å | Aromatic |
| C9 | H91 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.40Å | 1.48Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | N2 | sing | 1.37Å | 1.39Å | |
| C12 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | H121 | sing | 1.08Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.41Å | 1.45Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.45Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.39Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.40Å | 1.45Å | Aromatic |
| C17 | N3 | sing | 1.37Å | 1.36Å | |
| C18 | C19 | doub | 1.36Å | 1.40Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.10Å | |
| C20 | N1 | sing | 1.47Å | 1.46Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å | |
| C21 | N1 | sing | 1.47Å | 1.47Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| C21 | H213 | sing | 1.09Å | 1.11Å | |
| C22 | N2 | sing | 1.47Å | 1.48Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H223 | sing | 1.09Å | 1.11Å | |
| C23 | N2 | sing | 1.46Å | 1.46Å | |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C23 | H233 | sing | 1.09Å | 1.12Å | |
| C24 | N3 | sing | 1.46Å | 1.44Å | |
| C24 | H241 | sing | 1.09Å | 1.12Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| C24 | H243 | sing | 1.09Å | 1.12Å | |
| C25 | N3 | sing | 1.46Å | 1.46Å | |
| C25 | H251 | sing | 1.09Å | 1.12Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| C25 | H253 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8 | 122.6° | 120.0° |
| C2 | C1 | C14 | 119.6° | 120.0° |
| C1 | C2 | C3 | 122.3° | 120.1° |
| C1 | C2 | C7 | 121.5° | 120.0° |
| C8 | C1 | C14 | 117.5° | 120.0° |
| C1 | C8 | C9 | 122.7° | 120.1° |
| C1 | C8 | C13 | 120.8° | 120.1° |
| C1 | C14 | C15 | 119.8° | 120.1° |
| C1 | C14 | C19 | 124.0° | 120.1° |
| C3 | C2 | C7 | 116.2° | 119.9° |
| C2 | C3 | C4 | 122.2° | 119.9° |
| C2 | C3 | H31 | 120.0° | 120.1° |
| C2 | C7 | C6 | 123.0° | 119.9° |
| C2 | C7 | H71 | 121.0° | 120.0° |
| C4 | C3 | H31 | 117.8° | 120.0° |
| C3 | C4 | C5 | 120.6° | 120.1° |
| C3 | C4 | H41 | 118.0° | 119.9° |
| C5 | C4 | H41 | 121.4° | 120.0° |
| C4 | C5 | C6 | 117.2° | 120.2° |
| C4 | C5 | N1 | 120.3° | 119.9° |
| C6 | C5 | N1 | 122.5° | 119.9° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C5 | C6 | H61 | 122.1° | 120.0° |
| C5 | N1 | C20 | 121.5° | 120.0° |
| C5 | N1 | C21 | 121.6° | 120.0° |
| C7 | C6 | H61 | 117.1° | 119.9° |
| C6 | C7 | H71 | 116.0° | 120.0° |
| C9 | C8 | C13 | 116.5° | 119.9° |
| C8 | C9 | C10 | 121.1° | 119.9° |
| C8 | C9 | H91 | 120.4° | 120.1° |
| C8 | C13 | C12 | 123.5° | 119.9° |
| C8 | C13 | H131 | 120.5° | 120.0° |
| C10 | C9 | H91 | 118.5° | 120.0° |
| C9 | C10 | C11 | 121.5° | 120.1° |
| C9 | C10 | H101 | 116.6° | 119.9° |
| C11 | C10 | H101 | 122.0° | 120.0° |
| C10 | C11 | C12 | 116.6° | 120.1° |
| C10 | C11 | N2 | 122.3° | 119.9° |
| C12 | C11 | N2 | 121.0° | 119.9° |
| C11 | C12 | C13 | 120.8° | 120.1° |
| C11 | C12 | H121 | 121.2° | 119.9° |
| C11 | N2 | C22 | 122.6° | 120.0° |
| C11 | N2 | C23 | 123.3° | 120.0° |
| C13 | C12 | H121 | 118.0° | 120.0° |
| C12 | C13 | H131 | 116.0° | 120.1° |
| C15 | C14 | C19 | 116.1° | 119.8° |
| C14 | C15 | C16 | 122.2° | 119.9° |
| C14 | C15 | H151 | 121.0° | 120.1° |
| C14 | C19 | C18 | 121.3° | 119.9° |
| C14 | C19 | H191 | 121.1° | 120.0° |
| C16 | C15 | H151 | 116.8° | 120.0° |
| C15 | C16 | C17 | 121.5° | 120.1° |
| C15 | C16 | H161 | 118.1° | 120.0° |
| C17 | C16 | H161 | 120.4° | 120.0° |
| C16 | C17 | C18 | 117.5° | 120.1° |
| C16 | C17 | N3 | 121.0° | 119.9° |
| C18 | C17 | N3 | 121.5° | 119.9° |
| C17 | C18 | C19 | 121.3° | 120.1° |
| C17 | C18 | H181 | 120.9° | 120.0° |
| C17 | N3 | C24 | 123.5° | 120.0° |
| C17 | N3 | C25 | 122.1° | 120.0° |
| C19 | C18 | H181 | 117.8° | 120.0° |
| C18 | C19 | H191 | 117.7° | 120.0° |
| N1 | C20 | H201 | 121.4° | 109.4° |
| N1 | C20 | H202 | 107.9° | 109.5° |
| N1 | C20 | H203 | 108.0° | 109.5° |
| C20 | N1 | C21 | 116.9° | 120.0° |
| H201 | C20 | H202 | 107.9° | 109.5° |
| H201 | C20 | H203 | 107.9° | 109.5° |
| H202 | C20 | H203 | 102.0° | 109.4° |
| N1 | C21 | H211 | 121.6° | 109.4° |
| N1 | C21 | H212 | 107.9° | 109.4° |
| N1 | C21 | H213 | 107.9° | 109.4° |
| H211 | C21 | H212 | 107.9° | 109.6° |
| H211 | C21 | H213 | 107.8° | 109.4° |
| H212 | C21 | H213 | 102.0° | 109.5° |
| N2 | C22 | H221 | 122.6° | 109.4° |
| N2 | C22 | H222 | 107.5° | 109.5° |
| N2 | C22 | H223 | 107.5° | 109.5° |
| C22 | N2 | C23 | 114.0° | 120.0° |
| H221 | C22 | H222 | 107.6° | 109.5° |
| H221 | C22 | H223 | 107.6° | 109.5° |
| H222 | C22 | H223 | 102.2° | 109.5° |
| N2 | C23 | H231 | 123.4° | 109.5° |
| N2 | C23 | H232 | 107.3° | 109.5° |
| N2 | C23 | H233 | 107.3° | 109.5° |
| H231 | C23 | H232 | 107.3° | 109.5° |
| H231 | C23 | H233 | 107.3° | 109.4° |
| H232 | C23 | H233 | 102.4° | 109.4° |
| N3 | C24 | H241 | 123.6° | 109.5° |
| N3 | C24 | H242 | 107.3° | 109.5° |
| N3 | C24 | H243 | 107.2° | 109.5° |
| C24 | N3 | C25 | 114.3° | 120.0° |
| H241 | C24 | H242 | 107.1° | 109.4° |
| H241 | C24 | H243 | 107.2° | 109.4° |
| H242 | C24 | H243 | 102.4° | 109.4° |
| N3 | C25 | H251 | 122.1° | 109.5° |
| N3 | C25 | H252 | 107.7° | 109.5° |
| N3 | C25 | H253 | 107.7° | 109.5° |
| H251 | C25 | H252 | 107.8° | 109.5° |
| H251 | C25 | H253 | 107.7° | 109.4° |
| H252 | C25 | H253 | 102.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8 | C14 | 174.4° | 180.0° |
| C1 | C2 | C3 | C7 | 178.4° | 180.0° |
| C1 | C2 | C3 | C4 | 177.9° | 180.0° |
| C1 | C2 | C3 | H31 | 2.1° | 0.1° |
| C1 | C2 | C7 | C6 | 178.0° | 179.8° |
| C1 | C2 | C7 | H71 | 1.9° | 0.1° |
| C2 | C1 | C8 | C9 | 74.8° | 115.0° |
| C2 | C1 | C8 | C13 | 105.9° | 64.7° |
| C2 | C1 | C14 | C15 | 150.7° | 180.0° |
| C2 | C1 | C14 | C19 | 30.6° | 0.2° |
| C8 | C1 | C2 | C3 | 129.8° | 115.0° |
| C8 | C1 | C2 | C7 | 51.8° | 65.0° |
| C1 | C8 | C9 | C13 | 179.4° | 179.7° |
| C1 | C8 | C9 | C10 | 179.2° | 180.0° |
| C1 | C8 | C9 | H91 | 0.8° | 0.0° |
| C1 | C8 | C13 | C12 | 179.1° | 179.7° |
| C1 | C8 | C13 | H131 | 0.9° | 0.3° |
| C8 | C1 | C14 | C15 | 34.8° | 0.0° |
| C8 | C1 | C14 | C19 | 143.9° | 179.8° |
| C14 | C1 | C2 | C3 | 55.9° | 65.0° |
| C14 | C1 | C2 | C7 | 122.4° | 115.0° |
| C14 | C1 | C8 | C9 | 110.9° | 65.0° |
| C14 | C1 | C8 | C13 | 68.5° | 115.3° |
| C1 | C14 | C15 | C19 | 178.8° | 179.8° |
| C1 | C14 | C15 | C16 | 178.6° | 179.9° |
| C1 | C14 | C15 | H151 | 1.4° | 0.0° |
| C1 | C14 | C19 | C18 | 178.7° | 179.8° |
| C1 | C14 | C19 | H191 | 1.4° | 0.2° |
| C2 | C3 | C4 | H31 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H41 | 180.0° | 179.9° |
| C3 | C2 | C7 | C6 | 0.4° | 0.2° |
| C3 | C2 | C7 | H71 | 179.6° | 180.0° |
| C7 | C2 | C3 | C4 | 0.5° | 0.1° |
| C7 | C2 | C3 | H31 | 179.5° | 180.0° |
| C2 | C7 | C6 | C5 | 0.2° | 0.5° |
| C2 | C7 | C6 | H71 | 180.0° | 179.8° |
| C2 | C7 | C6 | H61 | 179.8° | 179.9° |
| C3 | C4 | C5 | H41 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C3 | C4 | C5 | N1 | 178.7° | 180.0° |
| H31 | C3 | C4 | C5 | 180.0° | 180.0° |
| H31 | C3 | C4 | H41 | 0.1° | 0.0° |
| C4 | C5 | C6 | N1 | 179.3° | 179.7° |
| C4 | C5 | C6 | C7 | 0.7° | 0.5° |
| C4 | C5 | C6 | H61 | 179.4° | 180.0° |
| C4 | C5 | N1 | C20 | 175.6° | 0.0° |
| C4 | C5 | N1 | C21 | 0.7° | 180.0° |
| H41 | C4 | C5 | C6 | 179.4° | 179.8° |
| H41 | C4 | C5 | N1 | 1.2° | 0.0° |
| C5 | C6 | C7 | H61 | 180.0° | 179.4° |
| C5 | C6 | C7 | H71 | 179.8° | 179.7° |
| C6 | C5 | N1 | C20 | 3.7° | 179.8° |
| C6 | C5 | N1 | C21 | 180.0° | 0.3° |
| N1 | C5 | C6 | C7 | 178.6° | 179.8° |
| N1 | C5 | C6 | H61 | 1.4° | 0.3° |
| C5 | N1 | C20 | C21 | 176.5° | 180.0° |
| C5 | N1 | C20 | H201 | 180.0° | 180.0° |
| C5 | N1 | C20 | H202 | 54.8° | 60.0° |
| C5 | N1 | C20 | H203 | 54.8° | 60.0° |
| C5 | N1 | C21 | H211 | 180.0° | 90.0° |
| C5 | N1 | C21 | H212 | 54.8° | 30.0° |
| C5 | N1 | C21 | H213 | 54.7° | 150.1° |
| H61 | C6 | C7 | H71 | 0.2° | 0.2° |
| C8 | C9 | C10 | H91 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C8 | C9 | C10 | H101 | 180.0° | 180.0° |
| C9 | C8 | C13 | C12 | 0.3° | 0.5° |
| C9 | C8 | C13 | H131 | 179.7° | 180.0° |
| C13 | C8 | C9 | C10 | 0.2° | 0.2° |
| C13 | C8 | C9 | H91 | 179.8° | 179.7° |
| C8 | C13 | C12 | C11 | 0.2° | 0.6° |
| C8 | C13 | C12 | H131 | 180.0° | 179.5° |
| C8 | C13 | C12 | H121 | 179.8° | 179.7° |
| C9 | C10 | C11 | H101 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C9 | C10 | C11 | N2 | 179.4° | 180.0° |
| H91 | C9 | C10 | C11 | 180.0° | 180.0° |
| H91 | C9 | C10 | H101 | 0.0° | 0.0° |
| C10 | C11 | C12 | N2 | 179.5° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.3° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| C10 | C11 | N2 | C22 | 179.4° | 5.8° |
| C10 | C11 | N2 | C23 | 0.1° | 174.2° |
| H101 | C10 | C11 | C12 | 179.9° | 180.0° |
| H101 | C10 | C11 | N2 | 0.6° | 0.1° |
| C11 | C12 | C13 | H121 | 180.0° | 179.7° |
| C11 | C12 | C13 | H131 | 179.8° | 180.0° |
| C12 | C11 | N2 | C22 | 0.1° | 174.1° |
| C12 | C11 | N2 | C23 | 179.6° | 5.9° |
| N2 | C11 | C12 | C13 | 179.5° | 179.8° |
| N2 | C11 | C12 | H121 | 0.5° | 0.1° |
| C11 | N2 | C22 | C23 | 179.5° | 180.0° |
| C11 | N2 | C22 | H221 | 180.0° | 5.0° |
| C11 | N2 | C22 | H222 | 54.7° | 125.0° |
| C11 | N2 | C22 | H223 | 54.7° | 114.9° |
| C11 | N2 | C23 | H231 | 180.0° | 90.0° |
| C11 | N2 | C23 | H232 | 54.7° | 150.0° |
| C11 | N2 | C23 | H233 | 54.7° | 30.0° |
| H121 | C12 | C13 | H131 | 0.2° | 0.3° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H161 | 180.0° | 180.0° |
| C15 | C14 | C19 | C18 | 0.1° | 0.5° |
| C15 | C14 | C19 | H191 | 179.8° | 180.0° |
| C19 | C14 | C15 | C16 | 0.2° | 0.2° |
| C19 | C14 | C15 | H151 | 179.8° | 179.8° |
| C14 | C19 | C18 | C17 | 0.2° | 0.5° |
| C14 | C19 | C18 | H191 | 180.0° | 179.5° |
| C14 | C19 | C18 | H181 | 179.8° | 179.8° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.1° |
| C15 | C16 | C17 | N3 | 179.7° | 179.9° |
| H151 | C15 | C16 | C17 | 180.0° | 179.9° |
| H151 | C15 | C16 | H161 | 0.0° | 0.0° |
| C16 | C17 | C18 | N3 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.2° |
| C16 | C17 | C18 | H181 | 179.6° | 179.9° |
| C16 | C17 | N3 | C24 | 144.2° | 5.4° |
| C16 | C17 | N3 | C25 | 35.6° | 174.5° |
| H161 | C16 | C17 | C18 | 179.6° | 180.0° |
| H161 | C16 | C17 | N3 | 0.3° | 0.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.7° |
| C17 | C18 | C19 | H191 | 179.9° | 180.0° |
| C18 | C17 | N3 | C24 | 35.8° | 174.5° |
| C18 | C17 | N3 | C25 | 144.5° | 5.5° |
| N3 | C17 | C18 | C19 | 179.6° | 179.8° |
| N3 | C17 | C18 | H181 | 0.4° | 0.0° |
| C17 | N3 | C24 | C25 | 179.8° | 180.0° |
| C17 | N3 | C24 | H241 | 180.0° | 5.0° |
| C17 | N3 | C24 | H242 | 54.7° | 115.0° |
| C17 | N3 | C24 | H243 | 54.7° | 125.0° |
| C17 | N3 | C25 | H251 | 180.0° | 59.9° |
| C17 | N3 | C25 | H252 | 54.7° | 180.0° |
| C17 | N3 | C25 | H253 | 54.8° | 60.0° |
| H181 | C18 | C19 | H191 | 0.2° | 0.3° |
| N1 | C20 | H201 | H202 | 125.2° | 120.0° |
| N1 | C20 | H201 | H203 | 125.3° | 120.0° |
| N1 | C20 | H202 | H203 | 113.6° | 120.0° |
| C20 | N1 | C21 | H211 | 3.5° | 89.9° |
| C20 | N1 | C21 | H212 | 128.8° | 150.0° |
| C20 | N1 | C21 | H213 | 121.7° | 30.0° |
| H201 | C20 | H202 | H203 | 113.5° | 120.0° |
| H201 | C20 | N1 | C21 | 3.5° | 0.0° |
| H202 | C20 | N1 | C21 | 121.7° | 120.0° |
| H203 | C20 | N1 | C21 | 128.8° | 120.0° |
| N1 | C21 | H211 | H212 | 125.3° | 120.0° |
| N1 | C21 | H211 | H213 | 125.3° | 119.9° |
| N1 | C21 | H212 | H213 | 113.5° | 120.0° |
| H211 | C21 | H212 | H213 | 113.4° | 120.0° |
| N2 | C22 | H221 | H222 | 125.2° | 120.0° |
| N2 | C22 | H221 | H223 | 125.3° | 120.0° |
| N2 | C22 | H222 | H223 | 113.0° | 120.1° |
| C22 | N2 | C23 | H231 | 0.5° | 90.0° |
| C22 | N2 | C23 | H232 | 124.8° | 30.0° |
| C22 | N2 | C23 | H233 | 125.8° | 150.0° |
| H221 | C22 | H222 | H223 | 113.2° | 120.0° |
| H221 | C22 | N2 | C23 | 0.5° | 175.0° |
| H222 | C22 | N2 | C23 | 125.8° | 55.0° |
| H223 | C22 | N2 | C23 | 124.8° | 65.1° |
| N2 | C23 | H231 | H232 | 125.3° | 120.1° |
| N2 | C23 | H231 | H233 | 125.2° | 120.0° |
| N2 | C23 | H232 | H233 | 112.8° | 120.0° |
| H231 | C23 | H232 | H233 | 112.8° | 119.9° |
| N3 | C24 | H241 | H242 | 125.3° | 120.0° |
| N3 | C24 | H241 | H243 | 125.3° | 120.1° |
| N3 | C24 | H242 | H243 | 112.7° | 120.1° |
| C24 | N3 | C25 | H251 | 0.2° | 120.0° |
| C24 | N3 | C25 | H252 | 125.1° | 0.1° |
| C24 | N3 | C25 | H253 | 125.4° | 120.0° |
| H241 | C24 | H242 | H243 | 112.7° | 119.9° |
| H241 | C24 | N3 | C25 | 0.2° | 174.9° |
| H242 | C24 | N3 | C25 | 125.5° | 65.1° |
| H243 | C24 | N3 | C25 | 125.1° | 54.9° |
| N3 | C25 | H251 | H252 | 125.2° | 120.1° |
| N3 | C25 | H251 | H253 | 125.2° | 120.0° |
| N3 | C25 | H252 | H253 | 113.3° | 120.0° |
| H251 | C25 | H252 | H253 | 113.3° | 120.0° |
