JX4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C22 | N23 | sing | 1.39Å | 1.36Å | |
| C22 | N29 | doub | 1.32Å | 1.34Å | Aromatic |
| N23 | C24 | sing | 1.46Å | 1.44Å | |
| C18 | N29 | sing | 1.33Å | 1.34Å | Aromatic |
| C18 | C08 | sing | 1.47Å | 1.47Å | |
| C07 | C08 | doub | 1.37Å | 1.37Å | Aromatic |
| C07 | N06 | sing | 1.33Å | 1.37Å | Aromatic |
| C08 | N09 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.55Å | 1.56Å | |
| C25 | C26 | sing | 1.55Å | 1.55Å | |
| C24 | C28 | sing | 1.54Å | 1.54Å | |
| N06 | C05 | doub | 1.33Å | 1.32Å | Aromatic |
| N09 | C05 | sing | 1.37Å | 1.38Å | Aromatic |
| N09 | C10 | sing | 1.36Å | 1.38Å | Aromatic |
| C26 | N27 | sing | 1.49Å | 1.47Å | |
| N27 | C28 | sing | 1.48Å | 1.47Å | |
| C05 | C04 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C17 | N16 | doub | 1.31Å | 1.32Å | Aromatic |
| C17 | C12 | sing | 1.41Å | 1.43Å | Aromatic |
| C04 | C03 | doub | 1.36Å | 1.35Å | Aromatic |
| C11 | C03 | sing | 1.42Å | 1.45Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.47Å | |
| N16 | N14 | sing | 1.40Å | 1.38Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.36Å | |
| C12 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| O02 | C01 | sing | 1.43Å | 1.44Å | |
| N14 | C13 | sing | 1.35Å | 1.36Å | Aromatic |
| N14 | C15 | sing | 1.47Å | 1.46Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C01 | H15 | sing | 1.09Å | 1.10Å | |
| C01 | H16 | sing | 1.09Å | 1.10Å | |
| C04 | H17 | sing | 1.08Å | 1.08Å | |
| C07 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| N23 | H22 | sing | 0.97Å | 1.00Å | |
| N27 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 121.2° | 118.6° |
| C20 | C21 | C22 | 117.4° | 119.4° |
| C21 | C20 | H7 | 119.4° | 120.7° |
| C20 | C21 | H8 | 121.3° | 120.3° |
| C20 | C19 | C18 | 118.3° | 119.3° |
| C19 | C20 | H7 | 119.4° | 120.7° |
| C20 | C19 | H19 | 120.8° | 120.4° |
| C21 | C22 | N23 | 121.4° | 119.6° |
| C21 | C22 | N29 | 121.3° | 120.7° |
| C22 | C21 | H8 | 121.3° | 120.3° |
| C19 | C18 | N29 | 120.8° | 120.5° |
| C19 | C18 | C08 | 122.4° | 119.8° |
| C18 | C19 | H19 | 120.8° | 120.4° |
| N23 | C22 | N29 | 117.2° | 119.6° |
| C22 | N23 | C24 | 126.3° | 120.0° |
| C22 | N23 | H22 | 105.1° | 120.0° |
| C22 | N29 | C18 | 121.0° | 121.5° |
| N23 | C24 | C25 | 113.4° | 110.4° |
| N23 | C24 | C28 | 110.4° | 110.3° |
| N23 | C24 | H9 | 110.5° | 110.3° |
| C24 | N23 | H22 | 105.1° | 120.0° |
| N29 | C18 | C08 | 116.7° | 119.7° |
| C18 | C08 | C07 | 127.2° | 126.6° |
| C18 | C08 | N09 | 127.9° | 126.6° |
| C08 | C07 | N06 | 111.4° | 108.5° |
| C07 | C08 | N09 | 104.7° | 106.8° |
| C08 | C07 | H18 | 124.3° | 125.8° |
| C07 | N06 | C05 | 106.0° | 109.6° |
| N06 | C07 | H18 | 124.3° | 125.8° |
| C08 | N09 | C05 | 106.6° | 106.9° |
| C08 | N09 | C10 | 132.8° | 132.3° |
| C24 | C25 | C26 | 105.2° | 102.9° |
| C25 | C24 | C28 | 104.4° | 105.1° |
| C25 | C24 | H9 | 108.8° | 110.3° |
| C24 | C25 | H20 | 110.5° | 110.7° |
| C24 | C25 | H21 | 110.5° | 110.7° |
| C25 | C26 | N27 | 103.3° | 103.2° |
| C25 | C26 | H10 | 111.0° | 110.7° |
| C25 | C26 | H11 | 111.0° | 110.8° |
| C26 | C25 | H20 | 110.5° | 110.7° |
| C26 | C25 | H21 | 110.5° | 110.7° |
| C24 | C28 | N27 | 100.4° | 107.1° |
| C28 | C24 | H9 | 109.1° | 110.3° |
| C24 | C28 | H12 | 111.7° | 109.9° |
| C24 | C28 | H13 | 111.7° | 109.9° |
| N06 | C05 | N09 | 111.1° | 108.3° |
| N06 | C05 | C04 | 130.4° | 131.9° |
| C05 | N09 | C10 | 120.6° | 120.8° |
| N09 | C05 | C04 | 118.5° | 119.8° |
| N09 | C10 | C11 | 122.3° | 120.6° |
| N09 | C10 | H1 | 118.8° | 119.7° |
| C26 | N27 | C28 | 109.2° | 105.8° |
| N27 | C26 | H10 | 111.0° | 110.7° |
| N27 | C26 | H11 | 111.0° | 110.7° |
| C26 | N27 | H23 | 109.5° | 111.0° |
| N27 | C28 | H12 | 111.7° | 109.9° |
| N27 | C28 | H13 | 111.7° | 110.1° |
| C28 | N27 | H23 | 109.6° | 111.0° |
| C05 | C04 | C03 | 120.6° | 119.5° |
| C05 | C04 | H17 | 119.7° | 120.2° |
| C10 | C11 | C03 | 117.5° | 119.9° |
| C10 | C11 | C12 | 118.7° | 120.0° |
| C11 | C10 | H1 | 118.9° | 119.8° |
| N16 | C17 | C12 | 112.2° | 108.1° |
| C17 | N16 | N14 | 104.9° | 108.5° |
| N16 | C17 | H6 | 123.9° | 126.0° |
| C17 | C12 | C11 | 124.0° | 126.2° |
| C17 | C12 | C13 | 103.9° | 107.5° |
| C12 | C17 | H6 | 123.9° | 125.9° |
| C04 | C03 | C11 | 120.5° | 119.4° |
| C04 | C03 | O02 | 123.4° | 120.3° |
| C03 | C04 | H17 | 119.7° | 120.2° |
| C03 | C11 | C12 | 123.7° | 120.1° |
| C11 | C03 | O02 | 116.0° | 120.2° |
| C11 | C12 | C13 | 132.1° | 126.2° |
| N16 | N14 | C13 | 111.1° | 108.2° |
| N16 | N14 | C15 | 118.6° | 125.9° |
| C03 | O02 | C01 | 120.6° | 117.0° |
| C12 | C13 | N14 | 107.8° | 107.6° |
| C12 | C13 | H2 | 126.1° | 126.2° |
| O02 | C01 | H14 | 109.5° | 109.5° |
| O02 | C01 | H15 | 109.5° | 109.4° |
| O02 | C01 | H16 | 109.5° | 109.4° |
| C13 | N14 | C15 | 130.2° | 125.9° |
| N14 | C13 | H2 | 126.1° | 126.2° |
| N14 | C15 | H3 | 109.5° | 109.5° |
| N14 | C15 | H4 | 109.5° | 109.5° |
| N14 | C15 | H5 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H5 | 109.4° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.4° |
| H10 | C26 | H11 | 109.5° | 110.6° |
| H12 | C28 | H13 | 109.5° | 109.9° |
| H14 | C01 | H15 | 109.5° | 109.5° |
| H14 | C01 | H16 | 109.4° | 109.5° |
| H15 | C01 | H16 | 109.5° | 109.5° |
| H20 | C25 | H21 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H7 | 180.0° | 179.7° |
| C20 | C21 | C22 | H8 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.5° | 0.0° |
| C20 | C21 | C22 | N23 | 179.5° | 180.0° |
| C20 | C21 | C22 | N29 | 1.3° | 0.0° |
| C21 | C20 | C19 | H19 | 179.5° | 180.0° |
| C19 | C20 | C21 | C22 | 0.8° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | N29 | 1.3° | 0.0° |
| C20 | C19 | C18 | C08 | 178.0° | 180.0° |
| C19 | C20 | C21 | H8 | 179.2° | 180.0° |
| C21 | C22 | N23 | N29 | 178.2° | 180.0° |
| C21 | C22 | N23 | C24 | 168.8° | 0.0° |
| C21 | C22 | N29 | C18 | 0.6° | 0.0° |
| C22 | C21 | C20 | H7 | 179.2° | 179.7° |
| C21 | C22 | N23 | H22 | 46.6° | 180.0° |
| C19 | C18 | N29 | C22 | 0.7° | 0.0° |
| C19 | C18 | N29 | C08 | 176.9° | 180.0° |
| C19 | C18 | C08 | C07 | 0.2° | 172.2° |
| C19 | C18 | C08 | N09 | 175.7° | 7.5° |
| C18 | C19 | C20 | H7 | 179.5° | 179.7° |
| C22 | N23 | C24 | H22 | 122.2° | 180.0° |
| N23 | C22 | N29 | C18 | 178.8° | 180.0° |
| C22 | N23 | C24 | C25 | 172.4° | 157.8° |
| C22 | N23 | C24 | C28 | 70.9° | 86.5° |
| N23 | C22 | C21 | H8 | 0.5° | 0.0° |
| C22 | N23 | C24 | H9 | 50.0° | 35.6° |
| N29 | C22 | N23 | C24 | 12.9° | 180.0° |
| C22 | N29 | C18 | C08 | 177.6° | 179.9° |
| N29 | C22 | C21 | H8 | 178.7° | 179.9° |
| N29 | C22 | N23 | H22 | 135.2° | 0.0° |
| N23 | C24 | C25 | C28 | 120.2° | 118.9° |
| N23 | C24 | C25 | H9 | 123.4° | 122.2° |
| N23 | C24 | C25 | C26 | 102.2° | 140.9° |
| N23 | C24 | C28 | H9 | 121.7° | 122.1° |
| N23 | C24 | C28 | N27 | 86.3° | 117.8° |
| N23 | C24 | C28 | H12 | 155.3° | 122.8° |
| N23 | C24 | C28 | H13 | 32.3° | 1.8° |
| N23 | C24 | C25 | H20 | 17.1° | 22.5° |
| N23 | C24 | C25 | H21 | 138.4° | 100.8° |
| N29 | C18 | C08 | C07 | 176.7° | 7.8° |
| N29 | C18 | C08 | N09 | 1.1° | 172.4° |
| N29 | C18 | C19 | H19 | 178.8° | 180.0° |
| C18 | C08 | C07 | N09 | 176.4° | 179.8° |
| C18 | C08 | C07 | N06 | 178.0° | 179.9° |
| C18 | C08 | N09 | C05 | 177.8° | 179.8° |
| C18 | C08 | N09 | C10 | 2.4° | 0.2° |
| C18 | C08 | C07 | H18 | 2.0° | 0.2° |
| C08 | C18 | C19 | H19 | 2.1° | 0.0° |
| C08 | C07 | N06 | H18 | 180.0° | 179.9° |
| C08 | C07 | N06 | C05 | 1.1° | 0.2° |
| C07 | C08 | N09 | C05 | 1.5° | 0.1° |
| C07 | C08 | N09 | C10 | 178.7° | 180.0° |
| N06 | C07 | C08 | N09 | 1.6° | 0.2° |
| C07 | N06 | C05 | N09 | 0.1° | 0.2° |
| C07 | N06 | C05 | C04 | 179.5° | 179.4° |
| C08 | N09 | C05 | N06 | 0.9° | 0.1° |
| C08 | N09 | C05 | C10 | 179.8° | 180.0° |
| C08 | N09 | C05 | C04 | 179.5° | 179.4° |
| C08 | N09 | C10 | C11 | 178.8° | 179.9° |
| C08 | N09 | C10 | H1 | 1.2° | 0.3° |
| N09 | C08 | C07 | H18 | 178.4° | 180.0° |
| C24 | C25 | C26 | H20 | 119.3° | 118.3° |
| C24 | C25 | C26 | H21 | 119.3° | 118.4° |
| C25 | C24 | C28 | H9 | 116.2° | 118.9° |
| C24 | C25 | C26 | N27 | 7.0° | 37.4° |
| C25 | C24 | C28 | N27 | 35.9° | 1.2° |
| C24 | C25 | C26 | H10 | 126.0° | 155.9° |
| C24 | C25 | C26 | H11 | 112.0° | 81.1° |
| C25 | C24 | C28 | H12 | 82.6° | 118.2° |
| C25 | C24 | C28 | H13 | 154.5° | 120.8° |
| C24 | C25 | H20 | H21 | 122.0° | 123.3° |
| C25 | C24 | N23 | H22 | 65.4° | 22.2° |
| C26 | C25 | C24 | C28 | 18.0° | 21.9° |
| C25 | C26 | N27 | H10 | 119.0° | 118.5° |
| C25 | C26 | N27 | H11 | 119.0° | 118.6° |
| C25 | C26 | N27 | C28 | 31.9° | 39.2° |
| C26 | C25 | C24 | H9 | 134.4° | 96.9° |
| C25 | C26 | H10 | H11 | 122.9° | 123.2° |
| C26 | C25 | H20 | H21 | 122.0° | 123.2° |
| C25 | C26 | N27 | H23 | 88.1° | 81.3° |
| C24 | C28 | N27 | C26 | 43.1° | 25.4° |
| C24 | C28 | N27 | H12 | 118.5° | 119.4° |
| C24 | C28 | N27 | H13 | 118.5° | 119.4° |
| C24 | C28 | H12 | H13 | 124.2° | 121.1° |
| C28 | C24 | C25 | H20 | 137.3° | 96.4° |
| C28 | C24 | C25 | H21 | 101.3° | 140.3° |
| C28 | C24 | N23 | H22 | 51.4° | 93.5° |
| C24 | C28 | N27 | H23 | 76.8° | 95.2° |
| N06 | C05 | N09 | C04 | 179.6° | 179.4° |
| N06 | C05 | N09 | C10 | 179.2° | 179.9° |
| N06 | C05 | C04 | C03 | 179.9° | 180.0° |
| N06 | C05 | C04 | H17 | 0.1° | 0.5° |
| C05 | N06 | C07 | H18 | 178.9° | 179.9° |
| C05 | N09 | C10 | C11 | 1.0° | 0.0° |
| N09 | C05 | C04 | C03 | 0.3° | 0.8° |
| C05 | N09 | C10 | H1 | 179.0° | 179.8° |
| N09 | C05 | C04 | H17 | 179.7° | 179.7° |
| C10 | N09 | C05 | C04 | 0.4° | 0.5° |
| N09 | C10 | C11 | H1 | 180.0° | 179.8° |
| N09 | C10 | C11 | C03 | 0.9° | 0.3° |
| N09 | C10 | C11 | C12 | 178.8° | 179.7° |
| C26 | N27 | C28 | H23 | 119.9° | 120.5° |
| N27 | C26 | H10 | H11 | 122.8° | 123.0° |
| C26 | N27 | C28 | H12 | 75.4° | 94.1° |
| C26 | N27 | C28 | H13 | 161.7° | 144.8° |
| N27 | C26 | C25 | H20 | 112.3° | 80.9° |
| N27 | C26 | C25 | H21 | 126.4° | 155.8° |
| N27 | C28 | C24 | H9 | 152.1° | 120.1° |
| C28 | N27 | C26 | H10 | 150.9° | 157.7° |
| C28 | N27 | C26 | H11 | 87.1° | 79.4° |
| N27 | C28 | H12 | H13 | 124.2° | 121.3° |
| C05 | C04 | C03 | H17 | 180.0° | 179.5° |
| C05 | C04 | C03 | C11 | 0.4° | 0.5° |
| C05 | C04 | C03 | O02 | 179.6° | 179.5° |
| C10 | C11 | C12 | C17 | 30.4° | 114.9° |
| C10 | C11 | C03 | C04 | 0.2° | 0.0° |
| C10 | C11 | C03 | C12 | 179.6° | 180.0° |
| C10 | C11 | C03 | O02 | 179.1° | 180.0° |
| C10 | C11 | C12 | C13 | 149.6° | 65.0° |
| N16 | C17 | C12 | H6 | 180.0° | 179.9° |
| N16 | C17 | C12 | C11 | 179.6° | 179.8° |
| N16 | C17 | C12 | C13 | 0.3° | 0.2° |
| C17 | N16 | N14 | C13 | 0.6° | 0.1° |
| C17 | N16 | N14 | C15 | 179.5° | 179.9° |
| C17 | C12 | C11 | C03 | 149.2° | 65.1° |
| C17 | C12 | C11 | C13 | 179.9° | 180.0° |
| C12 | C17 | N16 | N14 | 0.6° | 0.1° |
| C17 | C12 | C13 | N14 | 0.1° | 0.3° |
| C17 | C12 | C13 | H2 | 179.9° | 180.0° |
| C04 | C03 | C11 | O02 | 179.3° | 180.0° |
| C04 | C03 | C11 | C12 | 179.5° | 180.0° |
| C04 | C03 | O02 | C01 | 6.4° | 0.0° |
| C03 | C11 | C12 | C13 | 30.7° | 115.0° |
| C11 | C03 | O02 | C01 | 172.8° | 179.9° |
| C03 | C11 | C10 | H1 | 179.1° | 180.0° |
| C11 | C03 | C04 | H17 | 179.6° | 180.0° |
| C12 | C11 | C03 | O02 | 1.2° | 0.0° |
| C11 | C12 | C13 | N14 | 180.0° | 179.8° |
| C12 | C11 | C10 | H1 | 1.2° | 0.0° |
| C11 | C12 | C13 | H2 | 0.1° | 0.0° |
| C11 | C12 | C17 | H6 | 0.4° | 0.1° |
| N16 | N14 | C13 | C12 | 0.4° | 0.2° |
| N16 | N14 | C13 | C15 | 179.8° | 180.0° |
| N16 | N14 | C13 | H2 | 179.5° | 180.0° |
| N16 | N14 | C15 | H3 | 0.0° | 90.0° |
| N16 | N14 | C15 | H4 | 120.0° | 30.0° |
| N16 | N14 | C15 | H5 | 120.0° | 150.0° |
| N14 | N16 | C17 | H6 | 179.4° | 180.0° |
| C03 | O02 | C01 | H14 | 180.0° | 60.0° |
| C03 | O02 | C01 | H15 | 60.0° | 60.1° |
| C03 | O02 | C01 | H16 | 60.0° | 180.0° |
| O02 | C03 | C04 | H17 | 0.3° | 0.1° |
| C12 | C13 | N14 | H2 | 180.0° | 179.7° |
| C12 | C13 | N14 | C15 | 179.7° | 179.7° |
| C13 | C12 | C17 | H6 | 179.7° | 179.9° |
| O02 | C01 | H14 | H15 | 120.0° | 120.0° |
| O02 | C01 | H14 | H16 | 120.0° | 120.0° |
| O02 | C01 | H15 | H16 | 120.0° | 119.9° |
| C13 | N14 | C15 | H3 | 179.8° | 90.0° |
| C13 | N14 | C15 | H4 | 59.8° | 149.9° |
| C13 | N14 | C15 | H5 | 60.2° | 30.0° |
| C15 | N14 | C13 | H2 | 0.3° | 0.0° |
| N14 | C15 | H3 | H4 | 120.0° | 120.0° |
| N14 | C15 | H3 | H5 | 120.0° | 120.0° |
| N14 | C15 | H4 | H5 | 120.0° | 120.0° |
| H3 | C15 | H4 | H5 | 120.0° | 120.0° |
| H7 | C20 | C21 | H8 | 0.8° | 0.4° |
| H7 | C20 | C19 | H19 | 0.5° | 0.3° |
| H9 | C24 | C28 | H12 | 33.6° | 0.7° |
| H9 | C24 | C28 | H13 | 89.4° | 120.4° |
| H9 | C24 | C25 | H20 | 106.3° | 144.7° |
| H9 | C24 | C25 | H21 | 15.1° | 21.4° |
| H9 | C24 | N23 | H22 | 172.2° | 144.4° |
| H10 | C26 | C25 | H20 | 6.7° | 37.5° |
| H10 | C26 | C25 | H21 | 114.6° | 85.8° |
| H10 | C26 | N27 | H23 | 31.0° | 37.1° |
| H11 | C26 | C25 | H20 | 128.7° | 160.6° |
| H11 | C26 | C25 | H21 | 7.4° | 37.3° |
| H11 | C26 | N27 | H23 | 152.9° | 160.1° |
| H12 | C28 | N27 | H23 | 164.7° | 145.4° |
| H13 | C28 | N27 | H23 | 41.7° | 24.2° |
| H14 | C01 | H15 | H16 | 120.0° | 120.0° |
