CDJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | N7 | sing | 1.39Å | 1.34Å | |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | CAH | sing | 1.42Å | 1.40Å | |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C11 | sing | 1.47Å | 1.40Å | |
| C11 | N12 | sing | 1.35Å | 1.39Å | |
| C11 | O13 | doub | 1.22Å | 1.23Å | |
| N12 | CAI | sing | 1.38Å | 1.41Å | |
| C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | CAI | sing | 1.48Å | 1.40Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.75Å | |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| CAI | CAH | doub | 1.36Å | 1.40Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | H71N | sing | 0.97Å | 1.00Å | |
| N7 | H72N | sing | 0.97Å | 1.00Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.1° | 120.8° |
| C1 | C2 | C3 | 120.5° | 120.7° |
| C2 | C1 | H1 | 119.5° | 119.6° |
| C1 | C2 | H2 | 119.8° | 119.7° |
| C1 | C6 | C5 | 119.2° | 119.8° |
| C6 | C1 | H1 | 119.4° | 119.6° |
| C1 | C6 | H6 | 120.4° | 120.1° |
| C2 | C3 | C4 | 119.3° | 119.4° |
| C2 | C3 | N7 | 117.4° | 120.3° |
| C3 | C2 | H2 | 119.7° | 119.6° |
| C4 | C3 | N7 | 123.4° | 120.3° |
| C3 | C4 | C5 | 119.8° | 119.5° |
| C3 | C4 | CAH | 121.3° | 121.6° |
| C3 | N7 | H71N | 109.5° | 120.0° |
| C3 | N7 | H72N | 109.4° | 120.0° |
| C5 | C4 | CAH | 118.9° | 118.9° |
| C4 | C5 | C6 | 120.1° | 119.8° |
| C4 | C5 | C11 | 120.4° | 118.6° |
| C4 | CAH | CAI | 121.0° | 120.1° |
| C4 | CAH | HAH | 119.5° | 120.0° |
| C6 | C5 | C11 | 119.5° | 121.6° |
| C5 | C6 | H6 | 120.4° | 120.2° |
| C5 | C11 | N12 | 120.5° | 118.9° |
| C5 | C11 | O13 | 121.9° | 120.6° |
| N12 | C11 | O13 | 117.6° | 120.5° |
| C11 | N12 | CAI | 119.9° | 121.4° |
| C11 | N12 | H12 | 120.0° | 119.3° |
| N12 | CAI | C14 | 119.9° | 119.0° |
| N12 | CAI | CAH | 119.3° | 122.1° |
| CAI | N12 | H12 | 120.0° | 119.3° |
| C15 | C14 | C19 | 118.1° | 119.7° |
| C15 | C14 | CAI | 119.9° | 120.1° |
| C14 | C15 | C16 | 121.1° | 119.9° |
| C14 | C15 | H15 | 119.5° | 120.1° |
| C19 | C14 | CAI | 121.5° | 120.1° |
| C14 | C19 | C18 | 119.6° | 119.8° |
| C14 | C19 | H19 | 120.2° | 120.1° |
| C14 | CAI | CAH | 120.5° | 118.9° |
| C15 | C16 | C17 | 121.2° | 120.1° |
| C16 | C15 | H15 | 119.4° | 120.0° |
| C15 | C16 | H16 | 119.4° | 120.0° |
| C16 | C17 | C18 | 117.9° | 120.3° |
| C16 | C17 | CL | 120.7° | 119.9° |
| C17 | C16 | H16 | 119.4° | 119.9° |
| C18 | C17 | CL | 121.4° | 119.9° |
| C17 | C18 | C19 | 121.9° | 120.2° |
| C17 | C18 | H18 | 119.0° | 119.9° |
| C18 | C19 | H19 | 120.2° | 120.1° |
| C19 | C18 | H18 | 119.0° | 119.9° |
| CAI | CAH | HAH | 119.5° | 120.0° |
| H71N | N7 | H72N | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | N7 | 179.3° | 179.9° |
| C2 | C1 | C6 | C5 | 0.9° | 0.1° |
| C2 | C1 | C6 | H6 | 179.1° | 180.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.1° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C11 | 179.8° | 179.9° |
| C6 | C1 | C2 | H2 | 179.3° | 180.0° |
| C2 | C3 | C4 | N7 | 178.6° | 179.9° |
| C2 | C3 | C4 | C5 | 1.7° | 0.0° |
| C2 | C3 | C4 | CAH | 178.1° | 180.0° |
| C3 | C2 | C1 | H1 | 179.3° | 179.7° |
| C2 | C3 | N7 | H71N | 180.0° | 0.0° |
| C2 | C3 | N7 | H72N | 60.0° | 180.0° |
| C3 | C4 | C5 | CAH | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C3 | C4 | C5 | C11 | 178.9° | 180.0° |
| C3 | C4 | CAH | CAI | 177.6° | 179.9° |
| C4 | C3 | C2 | H2 | 179.3° | 179.9° |
| C4 | C3 | N7 | H71N | 1.4° | 179.9° |
| C4 | C3 | N7 | H72N | 121.4° | 0.1° |
| C3 | C4 | CAH | HAH | 2.4° | 0.0° |
| N7 | C3 | C4 | C5 | 179.7° | 180.0° |
| N7 | C3 | C4 | CAH | 0.5° | 0.0° |
| N7 | C3 | C2 | H2 | 0.6° | 0.0° |
| C3 | N7 | H71N | H72N | 120.0° | 180.0° |
| C4 | C5 | C6 | C11 | 179.6° | 179.9° |
| C4 | C5 | C11 | N12 | 1.1° | 0.1° |
| C4 | C5 | C11 | O13 | 179.4° | 180.0° |
| C5 | C4 | CAH | CAI | 2.6° | 0.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | CAH | HAH | 177.4° | 180.0° |
| CAH | C4 | C5 | C6 | 178.3° | 180.0° |
| CAH | C4 | C5 | C11 | 1.3° | 0.0° |
| C4 | CAH | CAI | N12 | 3.8° | 0.1° |
| C4 | CAH | CAI | C14 | 176.8° | 180.0° |
| C4 | CAH | CAI | HAH | 180.0° | 179.9° |
| C6 | C5 | C11 | N12 | 178.4° | 180.0° |
| C6 | C5 | C11 | O13 | 0.2° | 0.1° |
| C5 | C6 | C1 | H1 | 179.1° | 179.7° |
| C5 | C11 | N12 | O13 | 178.4° | 179.9° |
| C5 | C11 | N12 | CAI | 2.3° | 0.1° |
| C11 | C5 | C6 | H6 | 0.2° | 0.0° |
| C5 | C11 | N12 | H12 | 177.7° | 180.0° |
| C11 | N12 | CAI | H12 | 180.0° | 179.9° |
| C11 | N12 | CAI | C14 | 176.6° | 179.9° |
| C11 | N12 | CAI | CAH | 3.6° | 0.0° |
| O13 | C11 | N12 | CAI | 179.4° | 180.0° |
| O13 | C11 | N12 | H12 | 0.6° | 0.1° |
| N12 | CAI | C14 | C15 | 9.9° | 0.0° |
| N12 | CAI | C14 | C19 | 178.0° | 179.7° |
| N12 | CAI | C14 | CAH | 173.0° | 179.9° |
| N12 | CAI | CAH | HAH | 176.3° | 180.0° |
| C15 | C14 | C19 | CAI | 172.3° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 3.4° | 0.0° |
| C15 | C14 | C19 | C18 | 3.3° | 0.0° |
| C15 | C14 | CAI | CAH | 163.1° | 179.9° |
| C15 | C14 | C19 | H19 | 176.7° | 180.0° |
| C14 | C15 | C16 | H16 | 176.6° | 179.9° |
| C19 | C14 | C15 | C16 | 4.4° | 0.0° |
| C14 | C19 | C18 | C17 | 1.4° | 0.0° |
| C14 | C19 | C18 | H19 | 180.0° | 180.0° |
| C19 | C14 | CAI | CAH | 9.0° | 0.2° |
| C19 | C14 | C15 | H15 | 175.6° | 180.0° |
| C14 | C19 | C18 | H18 | 178.6° | 179.9° |
| CAI | C14 | C15 | C16 | 176.8° | 179.7° |
| CAI | C14 | C19 | C18 | 175.6° | 179.8° |
| C14 | CAI | CAH | HAH | 3.2° | 0.1° |
| C14 | CAI | N12 | H12 | 3.4° | 0.0° |
| CAI | C14 | C15 | H15 | 3.2° | 0.3° |
| CAI | C14 | C19 | H19 | 4.4° | 0.3° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 1.4° | 0.0° |
| C15 | C16 | C17 | CL | 179.5° | 180.0° |
| C16 | C17 | C18 | CL | 178.2° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C17 | C16 | C15 | H15 | 176.6° | 180.0° |
| C16 | C17 | C18 | H18 | 179.6° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H19 | 178.6° | 180.0° |
| C18 | C17 | C16 | H16 | 178.6° | 179.9° |
| CL | C17 | C18 | C19 | 178.5° | 180.0° |
| CL | C17 | C16 | H16 | 0.5° | 0.1° |
| CL | C17 | C18 | H18 | 1.5° | 0.1° |
| CAH | CAI | N12 | H12 | 176.4° | 179.9° |
| H1 | C1 | C2 | H2 | 0.7° | 0.4° |
| H1 | C1 | C6 | H6 | 0.9° | 0.4° |
| H15 | C15 | C16 | H16 | 3.4° | 0.1° |
| H19 | C19 | C18 | H18 | 1.4° | 0.1° |
