5JJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C17 | sing | 1.74Å | 1.73Å | |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.39Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | N11 | sing | 1.46Å | 1.49Å | |
| C20 | C21 | sing | 1.47Å | 1.46Å | |
| N11 | C8 | sing | 1.40Å | 1.41Å | |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.43Å | Aromatic |
| C9 | C10 | sing | 1.36Å | 1.40Å | Aromatic |
| C13 | CL2 | sing | 1.74Å | 1.74Å | |
| C8 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| C7 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C21 | C22 | trip | 1.17Å | 1.20Å | |
| C5 | C4 | sing | 1.42Å | 1.41Å | Aromatic |
| C5 | N6 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.42Å | 1.43Å | Aromatic |
| N6 | C1 | doub | 1.31Å | 1.35Å | Aromatic |
| C22 | C23 | sing | 1.47Å | 1.46Å | |
| C3 | N24 | sing | 1.39Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C25 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| N24 | H16 | sing | 0.97Å | 1.00Å | |
| N24 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C17 | C16 | 117.8° | 120.0° |
| CL1 | C17 | C12 | 120.4° | 120.1° |
| C17 | C16 | C15 | 119.5° | 120.1° |
| C16 | C17 | C12 | 121.8° | 119.9° |
| C17 | C16 | H5 | 120.3° | 119.9° |
| C16 | C15 | C14 | 119.9° | 120.2° |
| C16 | C15 | H4 | 120.1° | 119.9° |
| C15 | C16 | H5 | 120.2° | 120.0° |
| C17 | C12 | N11 | 122.5° | 120.1° |
| C17 | C12 | C13 | 117.3° | 119.8° |
| C15 | C14 | C13 | 119.7° | 120.0° |
| C15 | C14 | H3 | 120.2° | 120.0° |
| C14 | C15 | H4 | 120.0° | 119.9° |
| N11 | C12 | C13 | 120.3° | 120.1° |
| C12 | N11 | C20 | 116.9° | 120.0° |
| C12 | N11 | C8 | 121.4° | 120.0° |
| C12 | C13 | C14 | 121.8° | 120.0° |
| C12 | C13 | CL2 | 118.7° | 120.0° |
| N11 | C20 | C21 | 107.1° | 109.5° |
| C20 | N11 | C8 | 121.7° | 120.0° |
| N11 | C20 | H6 | 110.1° | 109.5° |
| N11 | C20 | H7 | 110.1° | 109.5° |
| C20 | C21 | C22 | 176.7° | 179.9° |
| C21 | C20 | H6 | 110.1° | 109.5° |
| C21 | C20 | H7 | 110.1° | 109.4° |
| N11 | C8 | C9 | 122.0° | 119.8° |
| N11 | C8 | C7 | 121.9° | 119.7° |
| C14 | C13 | CL2 | 119.4° | 120.0° |
| C13 | C14 | H3 | 120.1° | 120.0° |
| C8 | C9 | C10 | 121.1° | 121.0° |
| C9 | C8 | C7 | 116.1° | 120.5° |
| C8 | C9 | H14 | 119.5° | 119.5° |
| C9 | C10 | C5 | 120.6° | 120.0° |
| C10 | C9 | H14 | 119.4° | 119.5° |
| C9 | C10 | H15 | 119.7° | 120.0° |
| C8 | C7 | C4 | 124.0° | 119.4° |
| C8 | C7 | H13 | 118.0° | 120.3° |
| C10 | C5 | C4 | 121.0° | 119.2° |
| C10 | C5 | N6 | 118.5° | 120.9° |
| C5 | C10 | H15 | 119.7° | 120.0° |
| C7 | C4 | C5 | 116.9° | 119.8° |
| C7 | C4 | C3 | 125.1° | 121.3° |
| C4 | C7 | H13 | 117.9° | 120.3° |
| C21 | C22 | C23 | 177.7° | 180.0° |
| C4 | C5 | N6 | 120.4° | 119.9° |
| C5 | C4 | C3 | 117.7° | 118.9° |
| C5 | N6 | C1 | 122.7° | 121.7° |
| C4 | C3 | N24 | 124.2° | 121.1° |
| C4 | C3 | C2 | 119.8° | 117.9° |
| N6 | C1 | C2 | 119.7° | 121.9° |
| N6 | C1 | H1 | 120.2° | 119.0° |
| C22 | C23 | C25 | 110.2° | 109.4° |
| C22 | C23 | H8 | 109.3° | 109.5° |
| C22 | C23 | H9 | 109.3° | 109.5° |
| N24 | C3 | C2 | 116.0° | 121.0° |
| C3 | N24 | H16 | 109.5° | 120.0° |
| C3 | N24 | H17 | 109.5° | 120.0° |
| C3 | C2 | C1 | 119.4° | 119.7° |
| C3 | C2 | H2 | 120.3° | 120.2° |
| C2 | C1 | H1 | 120.2° | 119.1° |
| C1 | C2 | H2 | 120.3° | 120.2° |
| C25 | C23 | H8 | 109.3° | 109.4° |
| C25 | C23 | H9 | 109.3° | 109.4° |
| C23 | C25 | H10 | 109.5° | 109.5° |
| C23 | C25 | H11 | 109.5° | 109.5° |
| C23 | C25 | H12 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.4° |
| H8 | C23 | H9 | 109.5° | 109.5° |
| H10 | C25 | H11 | 109.4° | 109.5° |
| H10 | C25 | H12 | 109.4° | 109.5° |
| H11 | C25 | H12 | 109.5° | 109.4° |
| H16 | N24 | H17 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C17 | C16 | C12 | 178.1° | 179.4° |
| CL1 | C17 | C16 | C15 | 179.8° | 180.0° |
| CL1 | C17 | C12 | N11 | 0.8° | 0.3° |
| CL1 | C17 | C12 | C13 | 179.1° | 180.0° |
| CL1 | C17 | C16 | H5 | 0.2° | 0.6° |
| C17 | C16 | C15 | H5 | 180.0° | 179.4° |
| C17 | C16 | C15 | C14 | 2.7° | 0.3° |
| C16 | C17 | C12 | N11 | 178.9° | 179.7° |
| C16 | C17 | C12 | C13 | 1.0° | 0.6° |
| C17 | C16 | C15 | H4 | 177.3° | 179.7° |
| C15 | C16 | C17 | C12 | 2.1° | 0.6° |
| C16 | C15 | C14 | H4 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 2.4° | 0.1° |
| C16 | C15 | C14 | H3 | 177.6° | 180.0° |
| C17 | C12 | N11 | C13 | 179.9° | 179.7° |
| C17 | C12 | N11 | C20 | 69.1° | 90.3° |
| C17 | C12 | N11 | C8 | 113.8° | 89.7° |
| C17 | C12 | C13 | C14 | 0.7° | 0.3° |
| C17 | C12 | C13 | CL2 | 177.4° | 179.8° |
| C12 | C17 | C16 | H5 | 178.0° | 180.0° |
| C15 | C14 | C13 | C12 | 1.4° | 0.0° |
| C15 | C14 | C13 | H3 | 180.0° | 179.9° |
| C15 | C14 | C13 | CL2 | 178.1° | 180.0° |
| C14 | C15 | C16 | H5 | 177.3° | 179.7° |
| C12 | N11 | C20 | C8 | 177.1° | 180.0° |
| C12 | N11 | C20 | C21 | 91.5° | 90.0° |
| N11 | C12 | C13 | C14 | 179.2° | 180.0° |
| C12 | N11 | C8 | C9 | 18.3° | 0.0° |
| N11 | C12 | C13 | CL2 | 2.5° | 0.0° |
| C12 | N11 | C8 | C7 | 161.0° | 180.0° |
| C12 | N11 | C20 | H6 | 148.9° | 30.0° |
| C12 | N11 | C20 | H7 | 28.1° | 150.0° |
| C13 | C12 | N11 | C20 | 110.8° | 90.0° |
| C13 | C12 | N11 | C8 | 66.3° | 90.0° |
| C12 | C13 | C14 | CL2 | 176.7° | 179.9° |
| C12 | C13 | C14 | H3 | 178.6° | 179.9° |
| N11 | C20 | C21 | H6 | 119.6° | 120.0° |
| N11 | C20 | C21 | H7 | 119.6° | 120.0° |
| C20 | N11 | C8 | C9 | 164.7° | 180.0° |
| C20 | N11 | C8 | C7 | 16.0° | 0.0° |
| N11 | C20 | C21 | C22 | 67.8° | 36.8° |
| N11 | C20 | H6 | H7 | 121.1° | 120.0° |
| C21 | C20 | N11 | C8 | 85.6° | 90.0° |
| C20 | C21 | C22 | C23 | 92.3° | 134.2° |
| C21 | C20 | H6 | H7 | 121.1° | 119.9° |
| N11 | C8 | C9 | C7 | 179.3° | 180.0° |
| N11 | C8 | C9 | C10 | 177.8° | 180.0° |
| N11 | C8 | C7 | C4 | 175.4° | 180.0° |
| C8 | N11 | C20 | H6 | 34.0° | 150.0° |
| C8 | N11 | C20 | H7 | 154.8° | 30.0° |
| N11 | C8 | C7 | H13 | 4.6° | 0.0° |
| N11 | C8 | C9 | H14 | 2.2° | 0.0° |
| C13 | C14 | C15 | H4 | 177.6° | 179.9° |
| C8 | C9 | C10 | H14 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 0.8° | 0.1° |
| C9 | C8 | C7 | C4 | 5.3° | 0.0° |
| C9 | C8 | C7 | H13 | 174.7° | 180.0° |
| C8 | C9 | C10 | H15 | 179.3° | 180.0° |
| C10 | C9 | C8 | C7 | 2.9° | 0.0° |
| C9 | C10 | C5 | H15 | 180.0° | 180.0° |
| C9 | C10 | C5 | C4 | 0.6° | 0.0° |
| C9 | C10 | C5 | N6 | 179.4° | 179.8° |
| CL2 | C13 | C14 | H3 | 1.9° | 0.1° |
| C8 | C7 | C4 | H13 | 180.0° | 180.0° |
| C8 | C7 | C4 | C5 | 5.2° | 0.0° |
| C8 | C7 | C4 | C3 | 178.7° | 180.0° |
| C7 | C8 | C9 | H14 | 177.1° | 180.0° |
| C10 | C5 | C4 | C7 | 2.7° | 0.0° |
| C10 | C5 | C4 | N6 | 178.7° | 179.8° |
| C10 | C5 | C4 | C3 | 176.7° | 180.0° |
| C10 | C5 | N6 | C1 | 174.1° | 179.7° |
| C5 | C10 | C9 | H14 | 179.2° | 180.0° |
| C7 | C4 | C5 | C3 | 174.0° | 180.0° |
| C7 | C4 | C5 | N6 | 178.6° | 179.7° |
| C7 | C4 | C3 | N24 | 6.6° | 0.0° |
| C7 | C4 | C3 | C2 | 174.5° | 180.0° |
| C21 | C22 | C23 | C25 | 176.7° | 82.6° |
| C22 | C21 | C20 | H6 | 51.8° | 83.2° |
| C22 | C21 | C20 | H7 | 172.6° | 156.9° |
| C21 | C22 | C23 | H8 | 63.2° | 157.4° |
| C21 | C22 | C23 | H9 | 56.6° | 37.3° |
| C4 | C5 | N6 | C1 | 7.1° | 0.5° |
| C5 | C4 | C3 | N24 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.0° | 0.0° |
| C5 | C4 | C7 | H13 | 174.8° | 180.0° |
| C4 | C5 | C10 | H15 | 179.4° | 180.0° |
| N6 | C5 | C4 | C3 | 4.6° | 0.2° |
| C5 | N6 | C1 | C2 | 5.7° | 0.6° |
| C5 | N6 | C1 | H1 | 174.3° | 179.7° |
| N6 | C5 | C10 | H15 | 0.6° | 0.2° |
| C4 | C3 | N24 | C2 | 179.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C3 | C4 | C7 | H13 | 1.3° | 0.0° |
| C4 | C3 | N24 | H16 | 180.0° | 179.9° |
| C4 | C3 | N24 | H17 | 60.0° | 0.1° |
| N6 | C1 | C2 | C3 | 1.9° | 0.3° |
| N6 | C1 | C2 | H1 | 180.0° | 179.7° |
| N6 | C1 | C2 | H2 | 178.2° | 179.8° |
| C22 | C23 | C25 | H8 | 120.1° | 120.0° |
| C22 | C23 | C25 | H9 | 120.1° | 120.0° |
| C22 | C23 | H8 | H9 | 119.6° | 120.1° |
| C22 | C23 | C25 | H10 | 180.0° | 60.0° |
| C22 | C23 | C25 | H11 | 60.0° | 60.0° |
| C22 | C23 | C25 | H12 | 60.0° | 180.0° |
| N24 | C3 | C2 | C1 | 178.7° | 180.0° |
| N24 | C3 | C2 | H2 | 1.3° | 0.1° |
| C3 | N24 | H16 | H17 | 120.0° | 179.9° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 178.1° | 179.9° |
| C2 | C3 | N24 | H16 | 1.0° | 0.2° |
| C2 | C3 | N24 | H17 | 119.0° | 180.0° |
| C25 | C23 | H8 | H9 | 119.6° | 119.9° |
| C23 | C25 | H10 | H11 | 120.0° | 120.0° |
| C23 | C25 | H10 | H12 | 120.0° | 120.0° |
| C23 | C25 | H11 | H12 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 1.8° | 0.0° |
| H3 | C14 | C15 | H4 | 2.4° | 0.0° |
| H4 | C15 | C16 | H5 | 2.7° | 0.3° |
| H8 | C23 | C25 | H10 | 59.9° | 180.0° |
| H8 | C23 | C25 | H11 | 179.9° | 60.0° |
| H8 | C23 | C25 | H12 | 60.2° | 60.0° |
| H9 | C23 | C25 | H10 | 59.9° | 60.0° |
| H9 | C23 | C25 | H11 | 60.1° | 180.0° |
| H9 | C23 | C25 | H12 | 179.9° | 60.0° |
| H10 | C25 | H11 | H12 | 119.9° | 120.0° |
| H14 | C9 | C10 | H15 | 0.8° | 0.0° |
