J4Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C1 | doub | 1.35Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | N1 | sing | 1.40Å | 1.36Å | |
| N1 | C11 | sing | 1.38Å | 1.37Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N2 | sing | 1.37Å | 1.34Å | Aromatic |
| N2 | C15 | sing | 1.37Å | 1.32Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | C16 | doub | 1.31Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C4 | sing | 1.47Å | 1.49Å | Aromatic |
| C16 | N4 | sing | 1.33Å | 1.37Å | Aromatic |
| N4 | C15 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | N5 | sing | 1.34Å | 1.36Å | Aromatic |
| C13 | N5 | doub | 1.32Å | 1.36Å | Aromatic |
| C22 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.49Å | Aromatic |
| C25 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | C22 | sing | 1.36Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.36Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C1 | C2 | 121.4° | 121.6° |
| C10 | C1 | H1 | 119.3° | 119.2° |
| C1 | C10 | C9 | 119.9° | 119.7° |
| C1 | C10 | H10 | 120.1° | 120.1° |
| C2 | C1 | H1 | 119.3° | 119.1° |
| C1 | C2 | N1 | 123.0° | 119.2° |
| C1 | C2 | C3 | 120.1° | 121.5° |
| C2 | N1 | C11 | 127.7° | 120.0° |
| C2 | N1 | HN1 | 116.1° | 120.0° |
| N1 | C2 | C3 | 116.9° | 119.2° |
| C11 | N1 | HN1 | 116.1° | 120.0° |
| N1 | C11 | N2 | 119.6° | 120.6° |
| N1 | C11 | C12 | 123.2° | 120.6° |
| C2 | C3 | C4 | 121.2° | 119.5° |
| C2 | C3 | H3 | 119.4° | 120.2° |
| N3 | N2 | C11 | 126.3° | 133.3° |
| N3 | N2 | C15 | 112.1° | 106.5° |
| N2 | N3 | C16 | 103.5° | 107.0° |
| C11 | N2 | C15 | 121.6° | 120.2° |
| N2 | C11 | C12 | 117.2° | 118.7° |
| N2 | C15 | N4 | 106.5° | 107.1° |
| N2 | C15 | N5 | 124.2° | 120.4° |
| C4 | C3 | H3 | 119.4° | 120.2° |
| C3 | C4 | C5 | 120.2° | 121.0° |
| C3 | C4 | C9 | 118.9° | 118.8° |
| N3 | C16 | N4 | 109.6° | 109.6° |
| N3 | C16 | H16 | 125.2° | 125.2° |
| C5 | C4 | C9 | 120.9° | 120.2° |
| C4 | C5 | C6 | 119.5° | 119.6° |
| C4 | C5 | H5 | 120.3° | 120.2° |
| C4 | C9 | C8 | 119.5° | 120.2° |
| C4 | C9 | C10 | 118.6° | 118.8° |
| C16 | N4 | C15 | 108.3° | 109.8° |
| N4 | C16 | H16 | 125.2° | 125.2° |
| N4 | C15 | N5 | 129.3° | 132.4° |
| C6 | C5 | H5 | 120.3° | 120.3° |
| C5 | C6 | C22 | 121.0° | 121.1° |
| C5 | C6 | C7 | 120.1° | 120.2° |
| C15 | N5 | C13 | 117.1° | 121.2° |
| N5 | C13 | C12 | 119.9° | 120.5° |
| N5 | C13 | C14 | 120.3° | 119.8° |
| C22 | C6 | C7 | 118.8° | 118.7° |
| C6 | C22 | C23 | 120.4° | 119.6° |
| C6 | C22 | H22 | 119.8° | 120.2° |
| C6 | C7 | C25 | 118.3° | 118.8° |
| C6 | C7 | C8 | 120.5° | 120.2° |
| C25 | C7 | C8 | 121.2° | 121.0° |
| C7 | C25 | C24 | 120.8° | 119.5° |
| C7 | C25 | H25 | 119.6° | 120.2° |
| C7 | C8 | C9 | 119.5° | 119.6° |
| C7 | C8 | H8 | 120.2° | 120.2° |
| C9 | C8 | H8 | 120.3° | 120.2° |
| C8 | C9 | C10 | 121.9° | 121.0° |
| C9 | C10 | H10 | 120.1° | 120.2° |
| C11 | C12 | C13 | 120.0° | 119.0° |
| C11 | C12 | H12 | 120.0° | 120.5° |
| C13 | C12 | H12 | 120.0° | 120.5° |
| C12 | C13 | C14 | 119.8° | 119.8° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.5° | 109.4° |
| C13 | C14 | H14B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.4° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.4° | 109.5° |
| C23 | C22 | H22 | 119.8° | 120.2° |
| C22 | C23 | C24 | 120.8° | 121.7° |
| C22 | C23 | H23 | 119.6° | 119.2° |
| C24 | C23 | H23 | 119.6° | 119.1° |
| C23 | C24 | C25 | 120.8° | 121.7° |
| C23 | C24 | H24 | 119.6° | 119.1° |
| C25 | C24 | H24 | 119.6° | 119.1° |
| C24 | C25 | H25 | 119.6° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C1 | C2 | H1 | 180.0° | 179.7° |
| C10 | C1 | C2 | N1 | 179.9° | 179.8° |
| C10 | C1 | C2 | C3 | 0.7° | 0.2° |
| C1 | C10 | C9 | C4 | 0.3° | 0.5° |
| C1 | C10 | C9 | C8 | 179.5° | 179.8° |
| C1 | C10 | C9 | H10 | 180.0° | 179.8° |
| C1 | C2 | N1 | C3 | 179.4° | 180.0° |
| C1 | C2 | N1 | C11 | 34.5° | 7.2° |
| C1 | C2 | N1 | HN1 | 145.4° | 172.8° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C10 | C9 | 1.0° | 0.5° |
| C2 | C1 | C10 | H10 | 179.0° | 179.7° |
| H1 | C1 | C2 | N1 | 0.1° | 0.0° |
| H1 | C1 | C2 | C3 | 179.3° | 180.0° |
| H1 | C1 | C10 | C9 | 179.0° | 179.7° |
| H1 | C1 | C10 | H10 | 1.0° | 0.0° |
| C2 | N1 | C11 | HN1 | 180.0° | 180.0° |
| C2 | N1 | C11 | N2 | 160.0° | 58.1° |
| N1 | C2 | C3 | C4 | 179.2° | 180.0° |
| N1 | C2 | C3 | H3 | 0.8° | 0.0° |
| C2 | N1 | C11 | C12 | 20.7° | 121.9° |
| C11 | N1 | C2 | C3 | 146.1° | 172.8° |
| N1 | C11 | N2 | N3 | 0.4° | 0.4° |
| N1 | C11 | N2 | C12 | 179.4° | 180.0° |
| N1 | C11 | N2 | C15 | 179.2° | 180.0° |
| N1 | C11 | C12 | C13 | 179.6° | 180.0° |
| N1 | C11 | C12 | H12 | 0.3° | 0.0° |
| HN1 | N1 | C2 | C3 | 33.9° | 7.2° |
| HN1 | N1 | C11 | N2 | 20.0° | 121.9° |
| HN1 | N1 | C11 | C12 | 159.3° | 58.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.8° | 179.9° |
| C2 | C3 | C4 | C9 | 0.9° | 0.0° |
| N3 | N2 | C11 | C15 | 179.5° | 179.6° |
| N2 | N3 | C16 | N4 | 0.4° | 0.0° |
| N3 | N2 | C15 | N4 | 1.3° | 0.0° |
| N3 | N2 | C15 | N5 | 179.9° | 179.7° |
| N3 | N2 | C11 | C12 | 179.7° | 179.6° |
| N2 | N3 | C16 | H16 | 179.6° | 179.9° |
| C11 | N2 | N3 | C16 | 179.9° | 179.6° |
| C11 | N2 | C15 | N4 | 179.1° | 179.7° |
| C11 | N2 | C15 | N5 | 0.5° | 0.0° |
| N2 | C11 | C12 | C13 | 0.3° | 0.0° |
| N2 | C11 | C12 | H12 | 179.7° | 180.0° |
| C15 | N2 | N3 | C16 | 0.6° | 0.0° |
| N2 | C15 | N4 | C16 | 1.5° | 0.0° |
| N2 | C15 | N4 | N5 | 178.6° | 179.7° |
| N2 | C15 | N5 | C13 | 0.2° | 0.0° |
| C15 | N2 | C11 | C12 | 0.2° | 0.0° |
| C3 | C4 | C5 | C9 | 178.9° | 179.9° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 0.1° | 0.1° |
| C3 | C4 | C9 | C8 | 179.6° | 180.0° |
| C3 | C4 | C9 | C10 | 0.6° | 0.3° |
| H3 | C3 | C4 | C5 | 0.2° | 0.0° |
| H3 | C3 | C4 | C9 | 179.1° | 179.9° |
| N3 | C16 | N4 | H16 | 180.0° | 179.9° |
| N3 | C16 | N4 | C15 | 1.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C22 | 179.5° | 180.0° |
| C4 | C5 | C6 | C7 | 0.8° | 0.1° |
| C5 | C4 | C9 | C8 | 0.7° | 0.1° |
| C5 | C4 | C9 | C10 | 179.5° | 179.8° |
| C9 | C4 | C5 | C6 | 1.0° | 0.1° |
| C9 | C4 | C5 | H5 | 179.0° | 180.0° |
| C4 | C9 | C8 | C7 | 0.1° | 0.1° |
| C4 | C9 | C8 | C10 | 179.8° | 179.7° |
| C4 | C9 | C8 | H8 | 179.8° | 180.0° |
| C4 | C9 | C10 | H10 | 179.7° | 179.7° |
| C16 | N4 | C15 | N5 | 180.0° | 179.7° |
| N4 | C15 | N5 | C13 | 178.5° | 179.6° |
| C15 | N4 | C16 | H16 | 178.8° | 179.9° |
| C5 | C6 | C22 | C7 | 179.7° | 179.9° |
| C5 | C6 | C7 | C25 | 179.9° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C22 | C23 | 179.9° | 179.9° |
| C5 | C6 | C22 | H22 | 0.0° | 0.0° |
| H5 | C5 | C6 | C22 | 0.5° | 0.1° |
| H5 | C5 | C6 | C7 | 179.2° | 180.0° |
| C15 | N5 | C13 | C12 | 0.4° | 0.0° |
| C15 | N5 | C13 | C14 | 179.6° | 180.0° |
| N5 | C13 | C12 | C11 | 0.6° | 0.0° |
| N5 | C13 | C12 | C14 | 179.3° | 180.0° |
| N5 | C13 | C12 | H12 | 179.4° | 180.0° |
| N5 | C13 | C14 | H14 | 0.0° | 89.9° |
| N5 | C13 | C14 | H14A | 120.0° | 30.0° |
| N5 | C13 | C14 | H14B | 120.0° | 150.0° |
| C22 | C6 | C7 | C25 | 0.5° | 0.0° |
| C22 | C6 | C7 | C8 | 180.0° | 180.0° |
| C6 | C22 | C23 | H22 | 180.0° | 180.0° |
| C6 | C22 | C23 | C24 | 0.3° | 0.1° |
| C6 | C22 | C23 | H23 | 179.7° | 180.0° |
| C6 | C7 | C25 | C8 | 179.6° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.1° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C6 | C22 | C23 | 0.3° | 0.0° |
| C7 | C6 | C22 | H22 | 179.7° | 180.0° |
| C6 | C7 | C25 | C24 | 0.1° | 0.1° |
| C6 | C7 | C25 | H25 | 179.9° | 180.0° |
| C25 | C7 | C8 | C9 | 179.5° | 179.9° |
| C25 | C7 | C8 | H8 | 0.5° | 0.0° |
| C7 | C25 | C24 | C23 | 0.4° | 0.1° |
| C7 | C25 | C24 | H25 | 180.0° | 179.9° |
| C7 | C25 | C24 | H24 | 179.5° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 179.9° | 179.8° |
| C8 | C7 | C25 | C24 | 179.7° | 179.9° |
| C8 | C7 | C25 | H25 | 0.3° | 0.0° |
| C8 | C9 | C10 | H10 | 0.5° | 0.0° |
| H8 | C8 | C9 | C10 | 0.1° | 0.3° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 179.9° | 180.0° |
| C12 | C13 | C14 | H14 | 179.3° | 90.0° |
| C12 | C13 | C14 | H14A | 60.7° | 150.0° |
| C12 | C13 | C14 | H14B | 59.2° | 30.0° |
| H12 | C12 | C13 | C14 | 0.1° | 0.0° |
| C13 | C14 | H14 | H14A | 120.0° | 119.9° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.7° | 0.1° |
| C22 | C23 | C24 | H24 | 179.3° | 180.0° |
| H22 | C22 | C23 | C24 | 179.7° | 179.9° |
| H22 | C22 | C23 | H23 | 0.3° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | H25 | 179.6° | 179.9° |
| H23 | C23 | C24 | C25 | 179.3° | 179.9° |
| H23 | C23 | C24 | H24 | 0.7° | 0.0° |
| H24 | C24 | C25 | H25 | 0.5° | 0.0° |
