J4X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.38Å | 1.37Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C4 | C2 | sing | 1.48Å | 1.48Å | |
| C2 | N3 | doub | 1.30Å | 1.30Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C20 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C7 | sing | 1.42Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | C9 | sing | 1.48Å | 1.47Å | |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N12 | C11 | sing | 1.39Å | 1.43Å | |
| C11 | C19 | doub | 1.41Å | 1.39Å | Aromatic |
| C13 | N12 | sing | 1.39Å | 1.41Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| N18 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | N14 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | N14 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | N18 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| O22 | C21 | doub | 1.22Å | 1.23Å | |
| C21 | N23 | sing | 1.35Å | 1.38Å | |
| C24 | N23 | sing | 1.40Å | 1.40Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| C29 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.38Å | 1.37Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN1 | 120.0° | 120.0° |
| C2 | N1 | HN1A | 120.0° | 120.0° |
| N1 | C2 | C4 | 119.2° | 120.0° |
| N1 | C2 | N3 | 120.0° | 120.0° |
| HN1 | N1 | HN1A | 120.0° | 120.0° |
| C4 | C2 | N3 | 120.7° | 120.0° |
| C2 | C4 | C20 | 121.1° | 119.7° |
| C2 | C4 | C5 | 118.5° | 119.7° |
| C2 | N3 | HN3 | 112.0° | 120.0° |
| C20 | C4 | C5 | 120.4° | 120.6° |
| C4 | C20 | C19 | 120.7° | 119.5° |
| C4 | C20 | H20 | 119.6° | 120.2° |
| C4 | C5 | C6 | 118.9° | 120.8° |
| C4 | C5 | H5 | 120.5° | 119.6° |
| C6 | C5 | H5 | 120.5° | 119.7° |
| C5 | C6 | C7 | 121.0° | 120.1° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C7 | C6 | H6 | 119.5° | 119.9° |
| C6 | C7 | C8 | 118.9° | 120.9° |
| C6 | C7 | C19 | 120.6° | 119.6° |
| C8 | C7 | C19 | 120.5° | 119.5° |
| C7 | C8 | C9 | 119.2° | 119.7° |
| C7 | C8 | H8 | 120.4° | 120.2° |
| C7 | C19 | C11 | 120.1° | 119.6° |
| C7 | C19 | C20 | 118.3° | 119.5° |
| C9 | C8 | H8 | 120.4° | 120.2° |
| C8 | C9 | C21 | 118.7° | 119.7° |
| C8 | C9 | C10 | 120.9° | 120.6° |
| C21 | C9 | C10 | 120.3° | 119.7° |
| C9 | C21 | O22 | 118.6° | 120.0° |
| C9 | C21 | N23 | 114.2° | 120.0° |
| C9 | C10 | C11 | 120.1° | 120.7° |
| C9 | C10 | H10 | 120.0° | 119.6° |
| C11 | C10 | H10 | 120.0° | 119.7° |
| C10 | C11 | N12 | 121.6° | 120.0° |
| C10 | C11 | C19 | 119.2° | 119.9° |
| N12 | C11 | C19 | 119.1° | 120.1° |
| C11 | N12 | C13 | 128.7° | 120.0° |
| C11 | N12 | HN12 | 115.6° | 120.0° |
| C11 | C19 | C20 | 121.6° | 120.9° |
| C13 | N12 | HN12 | 115.6° | 120.0° |
| N12 | C13 | N18 | 114.3° | 119.2° |
| N12 | C13 | N14 | 121.3° | 119.2° |
| N18 | C13 | N14 | 124.4° | 121.6° |
| C13 | N18 | C17 | 116.2° | 120.7° |
| C13 | N14 | C15 | 117.3° | 120.7° |
| N14 | C15 | C16 | 122.5° | 119.2° |
| N14 | C15 | H15 | 118.7° | 120.4° |
| C16 | C15 | H15 | 118.7° | 120.4° |
| C15 | C16 | C17 | 115.7° | 118.6° |
| C15 | C16 | H16 | 122.1° | 120.7° |
| C17 | C16 | H16 | 122.2° | 120.7° |
| C16 | C17 | N18 | 123.8° | 119.2° |
| C16 | C17 | H17 | 118.1° | 120.4° |
| N18 | C17 | H17 | 118.1° | 120.4° |
| C19 | C20 | H20 | 119.6° | 120.3° |
| O22 | C21 | N23 | 127.2° | 120.0° |
| C21 | N23 | C24 | 124.2° | 120.0° |
| C21 | N23 | HN23 | 117.9° | 120.0° |
| C24 | N23 | HN23 | 117.9° | 120.0° |
| N23 | C24 | C29 | 117.8° | 120.0° |
| N23 | C24 | C25 | 122.5° | 120.1° |
| C29 | C24 | C25 | 119.7° | 119.9° |
| C24 | C29 | C28 | 119.4° | 119.9° |
| C24 | C29 | H29 | 120.3° | 120.1° |
| C24 | C25 | C26 | 121.0° | 119.9° |
| C24 | C25 | H25 | 119.5° | 120.1° |
| C26 | C25 | H25 | 119.5° | 120.0° |
| C25 | C26 | C27 | 118.7° | 120.0° |
| C25 | C26 | H26 | 120.6° | 120.0° |
| C27 | C26 | H26 | 120.7° | 119.9° |
| C26 | C27 | C28 | 120.4° | 120.2° |
| C26 | C27 | H27 | 119.8° | 119.9° |
| C28 | C27 | H27 | 119.8° | 120.0° |
| C27 | C28 | C29 | 120.8° | 120.1° |
| C27 | C28 | H28 | 119.6° | 120.0° |
| C29 | C28 | H28 | 119.6° | 120.0° |
| C28 | C29 | H29 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN1 | HN1A | 180.0° | 179.7° |
| N1 | C2 | C4 | N3 | 177.9° | 179.9° |
| N1 | C2 | N3 | HN3 | 177.9° | 180.0° |
| N1 | C2 | C4 | C20 | 15.1° | 179.8° |
| N1 | C2 | C4 | C5 | 162.2° | 0.0° |
| HN1 | N1 | C2 | C4 | 178.0° | 180.0° |
| HN1 | N1 | C2 | N3 | 0.0° | 0.1° |
| HN1A | N1 | C2 | C4 | 2.0° | 0.3° |
| HN1A | N1 | C2 | N3 | 180.0° | 179.7° |
| C4 | C2 | N3 | HN3 | 0.0° | 0.1° |
| C2 | C4 | C20 | C5 | 177.2° | 179.7° |
| C2 | C4 | C5 | C6 | 177.0° | 180.0° |
| C2 | C4 | C5 | H5 | 3.0° | 0.1° |
| C2 | C4 | C20 | C19 | 178.7° | 179.8° |
| C2 | C4 | C20 | H20 | 1.3° | 0.1° |
| N3 | C2 | C4 | C20 | 167.0° | 0.3° |
| N3 | C2 | C4 | C5 | 15.7° | 180.0° |
| C20 | C4 | C5 | C6 | 0.3° | 0.3° |
| C20 | C4 | C5 | H5 | 179.7° | 179.8° |
| C4 | C20 | C19 | C7 | 2.0° | 0.5° |
| C4 | C20 | C19 | C11 | 177.8° | 179.7° |
| C4 | C20 | C19 | H20 | 180.0° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.5° | 0.0° |
| C4 | C5 | C6 | H6 | 178.5° | 180.0° |
| C5 | C4 | C20 | C19 | 1.5° | 0.5° |
| C5 | C4 | C20 | H20 | 178.5° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.3° | 180.0° |
| C5 | C6 | C7 | C19 | 1.0° | 0.0° |
| H5 | C5 | C6 | C7 | 178.5° | 180.0° |
| H5 | C5 | C6 | H6 | 1.5° | 0.1° |
| C6 | C7 | C8 | C19 | 179.7° | 179.9° |
| C6 | C7 | C8 | C9 | 179.6° | 180.0° |
| C6 | C7 | C8 | H8 | 0.4° | 0.0° |
| C6 | C7 | C19 | C11 | 179.1° | 179.9° |
| C6 | C7 | C19 | C20 | 0.8° | 0.3° |
| H6 | C6 | C7 | C8 | 0.7° | 0.1° |
| H6 | C6 | C7 | C19 | 179.0° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C21 | 179.4° | 179.9° |
| C7 | C8 | C9 | C10 | 1.9° | 0.0° |
| C8 | C7 | C19 | C11 | 1.3° | 0.0° |
| C8 | C7 | C19 | C20 | 178.9° | 179.8° |
| C19 | C7 | C8 | C9 | 0.1° | 0.0° |
| C19 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C19 | C11 | C10 | 0.7° | 0.1° |
| C7 | C19 | C11 | N12 | 176.0° | 180.0° |
| C7 | C19 | C11 | C20 | 179.8° | 179.8° |
| C7 | C19 | C20 | H20 | 178.0° | 179.8° |
| C8 | C9 | C21 | C10 | 177.5° | 180.0° |
| C8 | C9 | C10 | C11 | 2.5° | 0.0° |
| C8 | C9 | C10 | H10 | 177.5° | 180.0° |
| C8 | C9 | C21 | O22 | 37.7° | 0.1° |
| C8 | C9 | C21 | N23 | 141.2° | 180.0° |
| H8 | C8 | C9 | C21 | 0.6° | 0.1° |
| H8 | C8 | C9 | C10 | 178.0° | 180.0° |
| C21 | C9 | C10 | C11 | 179.9° | 180.0° |
| C21 | C9 | C10 | H10 | 0.1° | 0.0° |
| C9 | C21 | O22 | N23 | 178.7° | 179.9° |
| C9 | C21 | N23 | C24 | 165.5° | 174.9° |
| C9 | C21 | N23 | HN23 | 14.5° | 5.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | N12 | 177.8° | 180.0° |
| C9 | C10 | C11 | C19 | 1.1° | 0.1° |
| C10 | C9 | C21 | O22 | 139.7° | 180.0° |
| C10 | C9 | C21 | N23 | 41.4° | 0.1° |
| C10 | C11 | N12 | C19 | 176.7° | 180.0° |
| C10 | C11 | N12 | C13 | 17.3° | 25.5° |
| C10 | C11 | N12 | HN12 | 162.7° | 154.5° |
| C10 | C11 | C19 | C20 | 179.4° | 179.8° |
| H10 | C10 | C11 | N12 | 2.2° | 0.0° |
| H10 | C10 | C11 | C19 | 178.9° | 179.9° |
| C11 | N12 | C13 | HN12 | 180.0° | 180.0° |
| C11 | N12 | C13 | N18 | 167.7° | 6.4° |
| C11 | N12 | C13 | N14 | 12.2° | 173.4° |
| N12 | C11 | C19 | C20 | 3.8° | 0.2° |
| C19 | C11 | N12 | C13 | 165.9° | 154.5° |
| C19 | C11 | N12 | HN12 | 14.0° | 25.6° |
| C11 | C19 | C20 | H20 | 2.1° | 0.0° |
| N12 | C13 | N18 | N14 | 179.9° | 179.8° |
| N12 | C13 | N14 | C15 | 178.6° | 180.0° |
| N12 | C13 | N18 | C17 | 179.9° | 179.7° |
| HN12 | N12 | C13 | N18 | 12.3° | 173.7° |
| HN12 | N12 | C13 | N14 | 167.8° | 6.6° |
| N18 | C13 | N14 | C15 | 1.3° | 0.3° |
| C13 | N18 | C17 | C16 | 1.2° | 0.6° |
| C13 | N18 | C17 | H17 | 178.8° | 179.8° |
| C13 | N14 | C15 | C16 | 1.5° | 0.0° |
| C13 | N14 | C15 | H15 | 178.5° | 180.0° |
| N14 | C13 | N18 | C17 | 0.0° | 0.5° |
| N14 | C15 | C16 | H15 | 180.0° | 180.0° |
| N14 | C15 | C16 | C17 | 0.4° | 0.1° |
| N14 | C15 | C16 | H16 | 179.6° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | N18 | 1.0° | 0.3° |
| C15 | C16 | C17 | H17 | 179.0° | 180.0° |
| H15 | C15 | C16 | C17 | 179.6° | 179.9° |
| H15 | C15 | C16 | H16 | 0.4° | 0.0° |
| C16 | C17 | N18 | H17 | 180.0° | 179.7° |
| H16 | C16 | C17 | N18 | 179.0° | 179.8° |
| H16 | C16 | C17 | H17 | 1.0° | 0.1° |
| O22 | C21 | N23 | C24 | 15.7° | 5.2° |
| O22 | C21 | N23 | HN23 | 164.3° | 174.9° |
| C21 | N23 | C24 | HN23 | 180.0° | 179.9° |
| C21 | N23 | C24 | C29 | 136.0° | 152.4° |
| C21 | N23 | C24 | C25 | 44.1° | 27.9° |
| N23 | C24 | C29 | C25 | 179.9° | 179.7° |
| N23 | C24 | C25 | C26 | 179.4° | 180.0° |
| N23 | C24 | C25 | H25 | 0.7° | 0.0° |
| N23 | C24 | C29 | C28 | 179.8° | 179.7° |
| N23 | C24 | C29 | H29 | 0.2° | 0.3° |
| HN23 | N23 | C24 | C29 | 44.0° | 27.7° |
| HN23 | N23 | C24 | C25 | 135.9° | 152.0° |
| C29 | C24 | C25 | C26 | 0.5° | 0.3° |
| C29 | C24 | C25 | H25 | 179.4° | 179.7° |
| C24 | C29 | C28 | C27 | 0.9° | 0.6° |
| C24 | C29 | C28 | H29 | 180.0° | 179.4° |
| C24 | C29 | C28 | H28 | 179.1° | 179.7° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.8° | 0.0° |
| C24 | C25 | C26 | H26 | 179.2° | 180.0° |
| C25 | C24 | C29 | C28 | 0.3° | 0.6° |
| C25 | C24 | C29 | H29 | 179.7° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.2° | 0.0° |
| C25 | C26 | C27 | H27 | 179.8° | 180.0° |
| H25 | C25 | C26 | C27 | 179.2° | 180.0° |
| H25 | C25 | C26 | H26 | 0.8° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.6° | 0.3° |
| C26 | C27 | C28 | H28 | 179.4° | 180.0° |
| H26 | C26 | C27 | C28 | 179.8° | 180.0° |
| H26 | C26 | C27 | H27 | 0.2° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.6° |
| C27 | C28 | C29 | H29 | 179.1° | 180.0° |
| H27 | C27 | C28 | C29 | 179.4° | 179.7° |
| H27 | C27 | C28 | H28 | 0.6° | 0.1° |
| H28 | C28 | C29 | H29 | 0.9° | 0.3° |
