GGJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C10 | sing | 1.39Å | 1.44Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.35Å | 1.34Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.43Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.33Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C13 | sing | 1.48Å | 1.53Å | |
| C9 | C8 | sing | 1.42Å | 1.44Å | Aromatic |
| N12 | C8 | doub | 1.31Å | 1.35Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.36Å | Aromatic |
| C8 | C5 | sing | 1.48Å | 1.51Å | |
| C6 | C5 | doub | 1.39Å | 1.44Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C19 | sing | 1.48Å | 1.54Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.41Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C19 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | N25 | sing | 1.40Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N11 | H8 | sing | 0.97Å | 1.00Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| N25 | H17 | sing | 0.97Å | 1.00Å | |
| N25 | H18 | sing | 0.97Å | 1.00Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C10 | N11 | 128.1° | 126.3° |
| N1 | C10 | C9 | 125.3° | 126.3° |
| C10 | N1 | H19 | 109.5° | 120.0° |
| C10 | N1 | H20 | 109.5° | 120.0° |
| C17 | C18 | C13 | 118.8° | 120.1° |
| C18 | C17 | C16 | 120.7° | 120.2° |
| C18 | C17 | H11 | 119.7° | 119.9° |
| C17 | C18 | H12 | 120.6° | 119.9° |
| C18 | C13 | C9 | 123.6° | 120.1° |
| C18 | C13 | C14 | 120.7° | 119.8° |
| C13 | C18 | H12 | 120.6° | 120.0° |
| N11 | C10 | C9 | 106.6° | 107.4° |
| C10 | N11 | N12 | 112.0° | 108.5° |
| C10 | N11 | H8 | 124.0° | 125.8° |
| C10 | C9 | C13 | 126.8° | 126.4° |
| C10 | C9 | C8 | 104.5° | 107.2° |
| N11 | N12 | C8 | 108.9° | 108.8° |
| N12 | N11 | H8 | 123.9° | 125.7° |
| C17 | C16 | C15 | 119.4° | 120.2° |
| C17 | C16 | H10 | 120.3° | 119.9° |
| C16 | C17 | H11 | 119.6° | 119.9° |
| C13 | C9 | C8 | 128.5° | 126.4° |
| C9 | C13 | C14 | 115.8° | 120.1° |
| C9 | C8 | N12 | 107.9° | 108.0° |
| C9 | C8 | C5 | 129.7° | 126.0° |
| N12 | C8 | C5 | 122.4° | 126.0° |
| C13 | C14 | C15 | 120.8° | 119.8° |
| C13 | C14 | H9 | 119.6° | 120.1° |
| C8 | C5 | C6 | 120.9° | 120.1° |
| C8 | C5 | C4 | 117.2° | 120.1° |
| C5 | C6 | C7 | 118.6° | 119.9° |
| C6 | C5 | C4 | 121.6° | 119.8° |
| C5 | C6 | H6 | 120.7° | 120.0° |
| C6 | C7 | C2 | 119.9° | 120.0° |
| C7 | C6 | H6 | 120.7° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C16 | C15 | C14 | 119.6° | 119.9° |
| C16 | C15 | C19 | 121.6° | 120.1° |
| C15 | C16 | H10 | 120.3° | 120.0° |
| C5 | C4 | C3 | 119.2° | 120.0° |
| C5 | C4 | H5 | 120.4° | 120.0° |
| C7 | C2 | C3 | 120.7° | 120.2° |
| C7 | C2 | O1 | 121.1° | 119.9° |
| C2 | C7 | H7 | 120.1° | 120.0° |
| C14 | C15 | C19 | 118.8° | 120.1° |
| C15 | C14 | H9 | 119.6° | 120.1° |
| C15 | C19 | C24 | 119.5° | 120.1° |
| C15 | C19 | C20 | 119.8° | 120.1° |
| C4 | C3 | C2 | 119.8° | 120.0° |
| C4 | C3 | H4 | 120.1° | 120.0° |
| C3 | C4 | H5 | 120.4° | 120.0° |
| C3 | C2 | O1 | 118.2° | 119.9° |
| C2 | C3 | H4 | 120.1° | 120.0° |
| C2 | O1 | C1 | 115.9° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.4° | 109.5° |
| C24 | C19 | C20 | 120.7° | 119.8° |
| C19 | C24 | C23 | 120.2° | 120.0° |
| C19 | C24 | H16 | 119.9° | 120.0° |
| C19 | C20 | C21 | 118.5° | 119.8° |
| C19 | C20 | H13 | 120.8° | 120.1° |
| C24 | C23 | C22 | 119.9° | 120.2° |
| C24 | C23 | H15 | 120.0° | 119.9° |
| C23 | C24 | H16 | 119.8° | 120.0° |
| C20 | C21 | C22 | 121.4° | 119.9° |
| C20 | C21 | N25 | 118.3° | 120.0° |
| C21 | C20 | H13 | 120.7° | 120.1° |
| C23 | C22 | C21 | 119.2° | 120.2° |
| C23 | C22 | H14 | 120.4° | 119.9° |
| C22 | C23 | H15 | 120.0° | 119.9° |
| C22 | C21 | N25 | 120.2° | 120.0° |
| C21 | C22 | H14 | 120.4° | 119.9° |
| C21 | N25 | H17 | 109.5° | 120.0° |
| C21 | N25 | H18 | 109.5° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H17 | N25 | H18 | 109.4° | 120.0° |
| H19 | N1 | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C10 | N11 | C9 | 179.5° | 179.8° |
| N1 | C10 | N11 | N12 | 179.6° | 180.0° |
| N1 | C10 | C9 | C13 | 2.9° | 0.2° |
| N1 | C10 | C9 | C8 | 179.1° | 179.8° |
| N1 | C10 | N11 | H8 | 0.4° | 0.2° |
| C10 | N1 | H19 | H20 | 120.0° | 179.9° |
| C17 | C18 | C13 | H12 | 180.0° | 179.4° |
| C18 | C17 | C16 | H11 | 180.0° | 179.8° |
| C17 | C18 | C13 | C9 | 178.9° | 179.7° |
| C17 | C18 | C13 | C14 | 0.8° | 0.6° |
| C18 | C17 | C16 | C15 | 0.3° | 0.3° |
| C18 | C17 | C16 | H10 | 179.7° | 179.7° |
| C18 | C13 | C9 | C10 | 89.0° | 114.7° |
| C13 | C18 | C17 | C16 | 1.0° | 0.6° |
| C18 | C13 | C9 | C14 | 179.7° | 179.7° |
| C18 | C13 | C9 | C8 | 95.6° | 65.3° |
| C18 | C13 | C14 | C15 | 0.1° | 0.3° |
| C18 | C13 | C14 | H9 | 180.0° | 179.7° |
| C13 | C18 | C17 | H11 | 179.0° | 179.6° |
| C10 | N11 | N12 | H8 | 180.0° | 179.7° |
| N11 | C10 | C9 | C13 | 177.6° | 180.0° |
| N11 | C10 | C9 | C8 | 1.4° | 0.0° |
| C10 | N11 | N12 | C8 | 0.1° | 0.4° |
| N11 | C10 | N1 | H19 | 180.0° | 0.0° |
| N11 | C10 | N1 | H20 | 60.0° | 180.0° |
| C9 | C10 | N11 | N12 | 1.0° | 0.2° |
| C10 | C9 | C13 | C8 | 175.4° | 180.0° |
| C10 | C9 | C8 | N12 | 1.3° | 0.3° |
| C10 | C9 | C13 | C14 | 91.3° | 65.0° |
| C10 | C9 | C8 | C5 | 178.3° | 180.0° |
| C9 | C10 | N11 | H8 | 179.0° | 180.0° |
| C9 | C10 | N1 | H19 | 0.7° | 179.7° |
| C9 | C10 | N1 | H20 | 120.7° | 0.2° |
| N11 | N12 | C8 | C9 | 0.8° | 0.4° |
| N11 | N12 | C8 | C5 | 178.1° | 179.9° |
| C17 | C16 | C15 | H10 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.6° | 0.0° |
| C17 | C16 | C15 | C19 | 179.9° | 180.0° |
| C16 | C17 | C18 | H12 | 179.1° | 180.0° |
| C13 | C9 | C8 | N12 | 177.5° | 179.8° |
| C13 | C9 | C8 | C5 | 5.5° | 0.0° |
| C9 | C13 | C14 | C15 | 179.8° | 180.0° |
| C9 | C13 | C14 | H9 | 0.2° | 0.0° |
| C9 | C13 | C18 | H12 | 1.1° | 0.4° |
| C9 | C8 | N12 | C5 | 177.3° | 179.7° |
| C8 | C9 | C13 | C14 | 84.1° | 115.0° |
| C9 | C8 | C5 | C6 | 33.4° | 35.0° |
| C9 | C8 | C5 | C4 | 151.5° | 145.0° |
| N12 | C8 | C5 | C6 | 143.3° | 144.6° |
| N12 | C8 | C5 | C4 | 31.9° | 35.3° |
| C8 | N12 | N11 | H8 | 179.9° | 179.8° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | C19 | 179.7° | 180.0° |
| C14 | C13 | C18 | H12 | 179.2° | 179.9° |
| C8 | C5 | C6 | C4 | 174.9° | 179.9° |
| C8 | C5 | C6 | C7 | 177.2° | 179.8° |
| C8 | C5 | C4 | C3 | 178.9° | 180.0° |
| C8 | C5 | C4 | H5 | 1.2° | 0.0° |
| C8 | C5 | C6 | H6 | 2.7° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | C2 | 0.1° | 0.6° |
| C6 | C5 | C4 | C3 | 3.8° | 0.1° |
| C6 | C5 | C4 | H5 | 176.3° | 180.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 2.3° | 0.3° |
| C6 | C7 | C2 | H7 | 180.0° | 179.5° |
| C6 | C7 | C2 | C3 | 0.6° | 0.6° |
| C6 | C7 | C2 | O1 | 179.4° | 179.7° |
| C16 | C15 | C14 | C19 | 179.6° | 180.0° |
| C16 | C15 | C19 | C24 | 142.1° | 180.0° |
| C16 | C15 | C19 | C20 | 36.7° | 0.3° |
| C16 | C15 | C14 | H9 | 179.3° | 180.0° |
| C15 | C16 | C17 | H11 | 179.7° | 179.9° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 3.0° | 0.1° |
| C5 | C4 | C3 | H4 | 177.0° | 180.0° |
| C4 | C5 | C6 | H6 | 177.6° | 180.0° |
| C7 | C2 | C3 | C4 | 0.9° | 0.4° |
| C7 | C2 | C3 | O1 | 178.8° | 179.6° |
| C7 | C2 | O1 | C1 | 8.1° | 0.3° |
| C7 | C2 | C3 | H4 | 179.1° | 179.7° |
| C2 | C7 | C6 | H6 | 179.8° | 179.8° |
| C14 | C15 | C19 | C24 | 38.4° | 0.0° |
| C14 | C15 | C19 | C20 | 142.9° | 179.7° |
| C14 | C15 | C16 | H10 | 179.5° | 180.0° |
| C15 | C19 | C24 | C20 | 178.8° | 179.7° |
| C15 | C19 | C24 | C23 | 180.0° | 179.7° |
| C15 | C19 | C20 | C21 | 179.5° | 180.0° |
| C19 | C15 | C14 | H9 | 0.3° | 0.0° |
| C19 | C15 | C16 | H10 | 0.1° | 0.0° |
| C15 | C19 | C20 | H13 | 0.5° | 0.0° |
| C15 | C19 | C24 | H16 | 0.0° | 0.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | O1 | 178.0° | 180.0° |
| C3 | C2 | O1 | C1 | 173.1° | 180.0° |
| C2 | C3 | C4 | H5 | 177.0° | 180.0° |
| C3 | C2 | C7 | H7 | 179.4° | 179.9° |
| C2 | O1 | C1 | H1 | 180.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | H4 | 2.0° | 0.1° |
| O1 | C2 | C7 | H7 | 0.6° | 0.3° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C19 | C24 | C23 | H16 | 180.0° | 179.7° |
| C24 | C19 | C20 | C21 | 1.7° | 0.3° |
| C19 | C24 | C23 | C22 | 0.4° | 0.6° |
| C24 | C19 | C20 | H13 | 178.2° | 179.7° |
| C19 | C24 | C23 | H15 | 179.6° | 179.6° |
| C20 | C19 | C24 | C23 | 1.3° | 0.6° |
| C19 | C20 | C21 | H13 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.4° | 0.0° |
| C19 | C20 | C21 | N25 | 177.4° | 180.0° |
| C20 | C19 | C24 | H16 | 178.7° | 179.7° |
| C24 | C23 | C22 | H15 | 180.0° | 179.8° |
| C24 | C23 | C22 | C21 | 0.0° | 0.4° |
| C24 | C23 | C22 | H14 | 180.0° | 179.7° |
| C20 | C21 | C22 | C23 | 0.5° | 0.0° |
| C20 | C21 | C22 | N25 | 178.8° | 180.0° |
| C20 | C21 | C22 | H14 | 179.5° | 180.0° |
| C20 | C21 | N25 | H17 | 180.0° | 0.0° |
| C20 | C21 | N25 | H18 | 60.0° | 180.0° |
| C23 | C22 | C21 | H14 | 180.0° | 179.9° |
| C23 | C22 | C21 | N25 | 178.3° | 180.0° |
| C22 | C23 | C24 | H16 | 179.6° | 179.7° |
| C22 | C21 | C20 | H13 | 178.6° | 180.0° |
| C21 | C22 | C23 | H15 | 180.0° | 179.9° |
| C22 | C21 | N25 | H17 | 1.2° | 180.0° |
| C22 | C21 | N25 | H18 | 121.2° | 0.0° |
| N25 | C21 | C20 | H13 | 2.6° | 0.0° |
| N25 | C21 | C22 | H14 | 1.8° | 0.0° |
| C21 | N25 | H17 | H18 | 120.1° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 3.0° | 0.1° |
| H6 | C6 | C7 | H7 | 0.2° | 0.3° |
| H10 | C16 | C17 | H11 | 0.3° | 0.1° |
| H11 | C17 | C18 | H12 | 1.0° | 0.3° |
| H14 | C22 | C23 | H15 | 0.0° | 0.0° |
| H15 | C23 | C24 | H16 | 0.4° | 0.1° |
