A1CEP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C08 | sing | 1.47Å | 1.55Å | |
| C10 | N04 | sing | 1.35Å | 1.47Å | |
| C10 | O01 | doub | 1.22Å | 1.22Å | |
| C11 | C15 | sing | 1.40Å | 1.62Å | Aromatic |
| C11 | C09 | sing | 1.42Å | 1.40Å | Aromatic |
| C11 | N06 | doub | 1.34Å | 1.52Å | Aromatic |
| C12 | C18 | doub | 1.39Å | 1.44Å | Aromatic |
| C12 | C19 | sing | 1.39Å | 1.44Å | Aromatic |
| C13 | C08 | doub | 1.40Å | 1.50Å | Aromatic |
| C13 | N06 | sing | 1.31Å | 1.33Å | Aromatic |
| C14 | C16 | doub | 1.36Å | 1.40Å | Aromatic |
| C14 | C09 | sing | 1.40Å | 1.51Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.49Å | Aromatic |
| C17 | O02 | sing | 1.36Å | 1.44Å | |
| C18 | C20 | sing | 1.38Å | 1.45Å | Aromatic |
| C19 | C21 | doub | 1.38Å | 1.45Å | Aromatic |
| C20 | C22 | doub | 1.39Å | 1.43Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.43Å | Aromatic |
| C22 | O03 | sing | 1.36Å | 1.43Å | |
| C23 | O02 | sing | 1.43Å | 1.45Å | |
| C07 | C08 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | N05 | sing | 1.37Å | 1.46Å | |
| C24 | O03 | sing | 1.43Å | 1.44Å | |
| N04 | N05 | sing | 1.40Å | 1.51Å | |
| N04 | C12 | sing | 1.40Å | 1.70Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| C07 | C09 | doub | 1.41Å | 1.70Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C10 | N04 | 111.2° | 107.1° |
| C08 | C10 | O01 | 130.5° | 126.5° |
| C10 | C08 | C13 | 134.5° | 134.0° |
| C10 | C08 | C07 | 106.6° | 106.4° |
| N04 | C10 | O01 | 118.3° | 126.5° |
| C10 | N04 | N05 | 100.8° | 109.2° |
| C10 | N04 | C12 | 132.3° | 125.4° |
| C15 | C11 | C09 | 117.8° | 119.1° |
| C15 | C11 | N06 | 123.4° | 120.7° |
| C11 | C15 | C17 | 122.5° | 119.7° |
| C11 | C15 | H151 | 118.7° | 120.1° |
| C09 | C11 | N06 | 118.8° | 120.3° |
| C11 | C09 | C14 | 116.9° | 119.9° |
| C11 | C09 | C07 | 116.8° | 118.8° |
| C11 | N06 | C13 | 123.9° | 122.1° |
| C18 | C12 | C19 | 115.9° | 120.0° |
| C12 | C18 | C20 | 121.9° | 119.9° |
| C18 | C12 | N04 | 122.5° | 120.0° |
| C12 | C18 | H181 | 119.0° | 120.0° |
| C12 | C19 | C21 | 122.2° | 120.0° |
| C19 | C12 | N04 | 121.7° | 120.0° |
| C12 | C19 | H191 | 118.9° | 120.0° |
| C08 | C13 | N06 | 123.1° | 121.3° |
| C13 | C08 | C07 | 118.9° | 119.5° |
| C08 | C13 | H131 | 118.5° | 119.3° |
| N06 | C13 | H131 | 118.5° | 119.4° |
| C16 | C14 | C09 | 125.2° | 119.9° |
| C14 | C16 | C17 | 120.0° | 120.7° |
| C16 | C14 | H141 | 117.4° | 120.1° |
| C14 | C16 | H161 | 120.0° | 119.6° |
| C09 | C14 | H141 | 117.4° | 120.0° |
| C14 | C09 | C07 | 126.4° | 121.3° |
| C15 | C17 | C16 | 117.6° | 120.8° |
| C15 | C17 | O02 | 123.3° | 119.6° |
| C17 | C15 | H151 | 118.7° | 120.2° |
| C16 | C17 | O02 | 119.1° | 119.7° |
| C17 | C16 | H161 | 120.0° | 119.7° |
| C17 | O02 | C23 | 121.7° | 117.0° |
| C18 | C20 | C22 | 121.7° | 120.0° |
| C20 | C18 | H181 | 119.1° | 120.0° |
| C18 | C20 | H201 | 119.1° | 120.0° |
| C19 | C21 | C22 | 121.6° | 120.0° |
| C21 | C19 | H191 | 118.9° | 120.0° |
| C19 | C21 | H211 | 119.2° | 120.0° |
| C20 | C22 | C21 | 116.7° | 120.0° |
| C20 | C22 | O03 | 122.3° | 120.0° |
| C22 | C20 | H201 | 119.2° | 120.0° |
| C21 | C22 | O03 | 121.0° | 120.0° |
| C22 | C21 | H211 | 119.2° | 119.9° |
| C22 | O03 | C24 | 122.8° | 117.0° |
| O02 | C23 | H232 | 109.5° | 109.5° |
| O02 | C23 | H233 | 109.5° | 109.5° |
| O02 | C23 | H231 | 109.5° | 109.5° |
| C08 | C07 | N05 | 108.1° | 107.8° |
| C08 | C07 | C09 | 118.6° | 118.0° |
| C07 | N05 | N04 | 113.3° | 109.5° |
| C07 | N05 | H051 | 108.5° | 125.3° |
| N05 | C07 | C09 | 133.3° | 134.2° |
| O03 | C24 | H242 | 109.5° | 109.4° |
| O03 | C24 | H241 | 109.5° | 109.5° |
| O03 | C24 | H243 | 109.5° | 109.5° |
| N05 | N04 | C12 | 126.9° | 125.4° |
| N04 | N05 | H051 | 108.5° | 125.2° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.4° |
| H233 | C23 | H231 | 109.5° | 109.5° |
| H242 | C24 | H241 | 109.4° | 109.5° |
| H242 | C24 | H243 | 109.4° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C10 | N04 | O01 | 179.8° | 179.7° |
| C10 | C08 | C13 | C07 | 180.0° | 180.0° |
| C10 | C08 | C13 | N06 | 179.9° | 180.0° |
| C10 | C08 | C07 | N05 | 0.0° | 0.0° |
| C08 | C10 | N04 | N05 | 0.2° | 0.0° |
| C08 | C10 | N04 | C12 | 179.7° | 180.0° |
| C10 | C08 | C13 | H131 | 0.1° | 0.0° |
| C10 | C08 | C07 | C09 | 180.0° | 180.0° |
| C10 | N04 | C12 | C18 | 152.1° | 0.0° |
| C10 | N04 | C12 | C19 | 27.8° | 179.7° |
| N04 | C10 | C08 | C13 | 179.9° | 180.0° |
| N04 | C10 | C08 | C07 | 0.1° | 0.0° |
| C10 | N04 | N05 | C07 | 0.2° | 0.0° |
| C10 | N04 | N05 | C12 | 179.5° | 180.0° |
| C10 | N04 | N05 | H051 | 120.8° | 180.0° |
| O01 | C10 | C08 | C13 | 0.1° | 0.3° |
| O01 | C10 | C08 | C07 | 179.9° | 179.7° |
| O01 | C10 | N04 | N05 | 180.0° | 179.7° |
| O01 | C10 | N04 | C12 | 0.5° | 0.3° |
| C15 | C11 | C09 | N06 | 180.0° | 179.9° |
| C15 | C11 | N06 | C13 | 180.0° | 180.0° |
| C15 | C11 | C09 | C14 | 0.0° | 0.0° |
| C11 | C15 | C17 | H151 | 180.0° | 180.0° |
| C11 | C15 | C17 | C16 | 0.1° | 0.0° |
| C11 | C15 | C17 | O02 | 180.0° | 180.0° |
| C15 | C11 | C09 | C07 | 180.0° | 180.0° |
| C09 | C11 | N06 | C13 | 0.1° | 0.1° |
| C11 | C09 | C14 | C16 | 0.0° | 0.0° |
| C11 | C09 | C14 | C07 | 180.0° | 180.0° |
| C09 | C11 | C15 | C17 | 0.0° | 0.0° |
| C11 | C09 | C07 | C08 | 0.0° | 0.0° |
| C11 | C09 | C07 | N05 | 180.0° | 180.0° |
| C11 | C09 | C14 | H141 | 180.0° | 180.0° |
| C09 | C11 | C15 | H151 | 179.9° | 180.0° |
| C11 | N06 | C13 | C08 | 0.1° | 0.1° |
| N06 | C11 | C09 | C14 | 180.0° | 179.9° |
| N06 | C11 | C15 | C17 | 179.9° | 179.9° |
| C11 | N06 | C13 | H131 | 179.9° | 180.0° |
| N06 | C11 | C15 | H151 | 0.1° | 0.0° |
| N06 | C11 | C09 | C07 | 0.0° | 0.1° |
| C18 | C12 | C19 | N04 | 179.9° | 179.7° |
| C12 | C18 | C20 | H181 | 180.0° | 179.9° |
| C18 | C12 | C19 | C21 | 0.0° | 0.0° |
| C12 | C18 | C20 | C22 | 0.0° | 0.1° |
| C18 | C12 | N04 | N05 | 28.5° | 180.0° |
| C18 | C12 | C19 | H191 | 180.0° | 180.0° |
| C12 | C18 | C20 | H201 | 180.0° | 180.0° |
| C19 | C12 | C18 | C20 | 0.1° | 0.1° |
| C12 | C19 | C21 | H191 | 180.0° | 180.0° |
| C12 | C19 | C21 | C22 | 0.1° | 0.0° |
| C19 | C12 | N04 | N05 | 151.5° | 0.3° |
| C19 | C12 | C18 | H181 | 180.0° | 180.0° |
| C12 | C19 | C21 | H211 | 179.9° | 180.0° |
| C08 | C13 | N06 | H131 | 180.0° | 179.9° |
| C13 | C08 | C07 | N05 | 180.0° | 180.0° |
| C13 | C08 | C07 | C09 | 0.0° | 0.0° |
| N06 | C13 | C08 | C07 | 0.0° | 0.0° |
| C16 | C14 | C09 | H141 | 180.0° | 180.0° |
| C14 | C16 | C17 | C15 | 0.1° | 0.0° |
| C14 | C16 | C17 | H161 | 180.0° | 180.0° |
| C14 | C16 | C17 | O02 | 180.0° | 180.0° |
| C16 | C14 | C09 | C07 | 180.0° | 180.0° |
| C09 | C14 | C16 | C17 | 0.0° | 0.0° |
| C14 | C09 | C07 | C08 | 179.9° | 180.0° |
| C14 | C09 | C07 | N05 | 0.0° | 0.0° |
| C09 | C14 | C16 | H161 | 179.9° | 180.0° |
| C15 | C17 | C16 | O02 | 179.9° | 180.0° |
| C15 | C17 | O02 | C23 | 13.8° | 180.0° |
| C15 | C17 | C16 | H161 | 179.9° | 180.0° |
| C16 | C17 | O02 | C23 | 166.0° | 0.0° |
| C17 | C16 | C14 | H141 | 180.0° | 180.0° |
| C16 | C17 | C15 | H151 | 179.8° | 180.0° |
| O02 | C17 | C15 | H151 | 0.0° | 0.0° |
| O02 | C17 | C16 | H161 | 0.0° | 0.0° |
| C17 | O02 | C23 | H232 | 180.0° | 60.0° |
| C17 | O02 | C23 | H233 | 60.0° | 60.0° |
| C17 | O02 | C23 | H231 | 60.0° | 180.0° |
| C18 | C20 | C22 | H201 | 180.0° | 179.9° |
| C18 | C20 | C22 | C21 | 0.1° | 0.0° |
| C18 | C20 | C22 | O03 | 179.8° | 180.0° |
| C20 | C18 | C12 | N04 | 180.0° | 179.8° |
| C19 | C21 | C22 | C20 | 0.1° | 0.0° |
| C19 | C21 | C22 | H211 | 180.0° | 180.0° |
| C19 | C21 | C22 | O03 | 179.9° | 179.9° |
| C21 | C19 | C12 | N04 | 179.9° | 179.7° |
| C20 | C22 | C21 | O03 | 179.8° | 179.9° |
| C20 | C22 | O03 | C24 | 56.5° | 180.0° |
| C22 | C20 | C18 | H181 | 180.0° | 180.0° |
| C20 | C22 | C21 | H211 | 179.9° | 180.0° |
| C21 | C22 | O03 | C24 | 123.7° | 0.0° |
| C22 | C21 | C19 | H191 | 179.9° | 180.0° |
| C21 | C22 | C20 | H201 | 179.9° | 179.9° |
| O03 | C22 | C20 | H201 | 0.2° | 0.2° |
| O03 | C22 | C21 | H211 | 0.1° | 0.1° |
| C22 | O03 | C24 | H242 | 180.0° | 59.9° |
| C22 | O03 | C24 | H241 | 60.0° | 60.0° |
| C22 | O03 | C24 | H243 | 60.0° | 179.9° |
| O02 | C23 | H232 | H233 | 120.0° | 120.0° |
| O02 | C23 | H232 | H231 | 120.0° | 120.0° |
| O02 | C23 | H233 | H231 | 120.0° | 120.0° |
| C08 | C07 | N05 | C09 | 180.0° | 180.0° |
| C08 | C07 | N05 | N04 | 0.2° | 0.0° |
| C07 | C08 | C13 | H131 | 179.9° | 180.0° |
| C08 | C07 | N05 | H051 | 120.7° | 180.0° |
| C07 | N05 | N04 | H051 | 120.6° | 180.0° |
| C07 | N05 | N04 | C12 | 179.7° | 180.0° |
| O03 | C24 | H242 | H241 | 120.0° | 119.9° |
| O03 | C24 | H242 | H243 | 120.0° | 120.0° |
| O03 | C24 | H241 | H243 | 120.0° | 120.0° |
| N04 | N05 | C07 | C09 | 179.8° | 180.0° |
| N04 | C12 | C18 | H181 | 0.0° | 0.4° |
| N04 | C12 | C19 | H191 | 0.1° | 0.3° |
| C12 | N04 | N05 | H051 | 59.7° | 0.0° |
| H141 | C14 | C16 | H161 | 0.1° | 0.0° |
| H141 | C14 | C09 | C07 | 0.0° | 0.0° |
| H181 | C18 | C20 | H201 | 0.0° | 0.2° |
| H191 | C19 | C21 | H211 | 0.1° | 0.0° |
| H232 | C23 | H233 | H231 | 120.0° | 120.0° |
| H242 | C24 | H241 | H243 | 119.9° | 120.0° |
| H051 | N05 | C07 | C09 | 59.3° | 0.0° |
