J1X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N25 | N24 | doub | 1.29Å | 1.32Å | Aromatic |
| N25 | N26 | sing | 1.28Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.40Å | Aromatic |
| C14 | N13 | doub | 1.31Å | 1.31Å | Aromatic |
| N24 | N23 | sing | 1.41Å | 1.33Å | Aromatic |
| N26 | C22 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | N12 | sing | 1.35Å | 1.33Å | Aromatic |
| N13 | N12 | sing | 1.40Å | 1.32Å | Aromatic |
| N23 | C22 | sing | 1.36Å | 1.36Å | Aromatic |
| C22 | C21 | sing | 1.48Å | 1.50Å | |
| N12 | C11 | sing | 1.40Å | 1.44Å | |
| C20 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.36Å | Aromatic |
| C21 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| N18 | C19 | sing | 1.40Å | 1.45Å | |
| N18 | C02 | sing | 1.35Å | 1.46Å | |
| C19 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.48Å | 1.53Å | |
| C03 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.20Å | |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.51Å | |
| F07 | C06 | sing | 1.40Å | 1.36Å | |
| C06 | F09 | sing | 1.40Å | 1.36Å | |
| C06 | F08 | sing | 1.40Å | 1.35Å | |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | 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 | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C27 | H8 | sing | 1.08Å | 1.08Å | |
| C28 | H9 | sing | 1.08Å | 1.08Å | |
| C29 | H10 | sing | 1.08Å | 1.08Å | |
| N18 | H11 | sing | 0.97Å | 1.00Å | |
| N23 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N24 | N25 | N26 | 109.6° | 110.4° |
| N25 | N24 | N23 | 109.0° | 106.9° |
| N25 | N26 | C22 | 105.8° | 110.5° |
| C14 | C15 | C16 | 111.5° | 107.9° |
| C15 | C14 | N13 | 101.5° | 108.2° |
| C15 | C14 | H3 | 129.2° | 125.9° |
| C14 | C15 | H4 | 124.2° | 126.0° |
| C15 | C16 | N12 | 101.2° | 107.7° |
| C16 | C15 | H4 | 124.2° | 126.0° |
| C15 | C16 | H5 | 129.4° | 126.2° |
| C14 | N13 | N12 | 112.3° | 108.2° |
| N13 | C14 | H3 | 129.3° | 125.9° |
| N24 | N23 | C22 | 106.0° | 105.2° |
| N24 | N23 | H12 | 127.0° | 127.4° |
| N26 | C22 | N23 | 109.6° | 107.1° |
| N26 | C22 | C21 | 125.2° | 126.5° |
| C16 | N12 | N13 | 113.4° | 107.9° |
| C16 | N12 | C11 | 125.1° | 126.0° |
| N12 | C16 | H5 | 129.4° | 126.1° |
| N13 | N12 | C11 | 121.4° | 126.1° |
| N23 | C22 | C21 | 125.2° | 126.5° |
| C22 | N23 | H12 | 127.0° | 127.4° |
| C22 | C21 | C20 | 116.5° | 120.1° |
| C22 | C21 | C27 | 120.3° | 120.1° |
| N12 | C11 | C17 | 122.3° | 120.0° |
| N12 | C11 | C10 | 115.8° | 119.9° |
| C21 | C20 | C19 | 118.6° | 119.8° |
| C20 | C21 | C27 | 123.1° | 119.8° |
| C21 | C20 | H7 | 120.7° | 120.0° |
| C20 | C19 | N18 | 116.6° | 120.0° |
| C20 | C19 | C29 | 120.3° | 120.0° |
| C19 | C20 | H7 | 120.7° | 120.2° |
| C21 | C27 | C28 | 117.7° | 120.0° |
| C21 | C27 | H8 | 121.1° | 120.0° |
| C17 | C11 | C10 | 121.9° | 120.1° |
| C11 | C17 | C03 | 115.5° | 119.7° |
| C11 | C17 | H6 | 122.2° | 120.2° |
| C11 | C10 | C05 | 120.2° | 120.2° |
| C11 | C10 | H2 | 119.9° | 119.9° |
| C17 | C03 | C02 | 118.6° | 120.1° |
| C17 | C03 | C04 | 125.1° | 119.8° |
| C03 | C17 | H6 | 122.3° | 120.1° |
| C19 | N18 | C02 | 117.8° | 120.0° |
| N18 | C19 | C29 | 123.1° | 120.0° |
| C19 | N18 | H11 | 121.1° | 120.0° |
| N18 | C02 | C03 | 117.4° | 120.0° |
| N18 | C02 | O01 | 125.2° | 120.0° |
| C02 | N18 | H11 | 121.1° | 120.0° |
| C19 | C29 | C28 | 120.1° | 120.2° |
| C19 | C29 | H10 | 120.0° | 119.9° |
| C27 | C28 | C29 | 120.1° | 120.3° |
| C28 | C27 | H8 | 121.1° | 120.0° |
| C27 | C28 | H9 | 119.9° | 119.8° |
| C10 | C05 | C04 | 119.6° | 120.2° |
| C10 | C05 | C06 | 121.1° | 119.9° |
| C05 | C10 | H2 | 119.9° | 119.8° |
| C02 | C03 | C04 | 116.3° | 120.1° |
| C03 | C02 | O01 | 117.4° | 120.0° |
| C03 | C04 | C05 | 117.7° | 120.0° |
| C03 | C04 | H1 | 121.2° | 120.0° |
| C29 | C28 | H9 | 119.9° | 119.9° |
| C28 | C29 | H10 | 119.9° | 119.9° |
| C04 | C05 | C06 | 119.4° | 119.9° |
| C05 | C04 | H1 | 121.2° | 120.0° |
| C05 | C06 | F07 | 112.4° | 109.5° |
| C05 | C06 | F09 | 107.4° | 109.5° |
| C05 | C06 | F08 | 108.7° | 109.5° |
| F07 | C06 | F09 | 106.9° | 109.5° |
| F07 | C06 | F08 | 110.2° | 109.4° |
| F09 | C06 | F08 | 111.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N24 | N25 | N26 | C22 | 1.0° | 0.4° |
| N25 | N24 | N23 | C22 | 0.1° | 0.0° |
| N25 | N24 | N23 | H12 | 179.9° | 180.0° |
| N26 | N25 | N24 | N23 | 0.7° | 0.2° |
| N25 | N26 | C22 | N23 | 0.9° | 0.4° |
| N25 | N26 | C22 | C21 | 179.7° | 179.8° |
| C14 | C15 | C16 | H4 | 180.0° | 180.0° |
| C15 | C14 | N13 | H3 | 180.0° | 179.7° |
| C14 | C15 | C16 | N12 | 1.3° | 0.0° |
| C15 | C14 | N13 | N12 | 2.0° | 0.0° |
| C14 | C15 | C16 | H5 | 178.7° | 180.0° |
| C16 | C15 | C14 | N13 | 2.0° | 0.0° |
| C15 | C16 | N12 | H5 | 180.0° | 180.0° |
| C15 | C16 | N12 | N13 | 0.0° | 0.0° |
| C15 | C16 | N12 | C11 | 176.5° | 180.0° |
| C16 | C15 | C14 | H3 | 178.0° | 179.7° |
| C14 | N13 | N12 | C16 | 1.4° | 0.0° |
| C14 | N13 | N12 | C11 | 178.0° | 180.0° |
| N13 | C14 | C15 | H4 | 178.0° | 180.0° |
| N24 | N23 | C22 | N26 | 0.5° | 0.3° |
| N24 | N23 | C22 | H12 | 180.0° | 180.0° |
| N24 | N23 | C22 | C21 | 179.9° | 180.0° |
| N26 | C22 | N23 | C21 | 179.4° | 179.7° |
| N26 | C22 | C21 | C20 | 29.3° | 0.3° |
| N26 | C22 | C21 | C27 | 151.5° | 179.7° |
| N26 | C22 | N23 | H12 | 179.5° | 179.7° |
| C16 | N12 | N13 | C11 | 176.7° | 180.0° |
| C16 | N12 | C11 | C17 | 62.3° | 5.0° |
| C16 | N12 | C11 | C10 | 116.1° | 175.5° |
| N12 | C16 | C15 | H4 | 178.8° | 180.0° |
| N13 | N12 | C11 | C17 | 121.5° | 175.0° |
| N13 | N12 | C11 | C10 | 60.1° | 4.5° |
| N12 | N13 | C14 | H3 | 178.1° | 179.7° |
| N13 | N12 | C16 | H5 | 180.0° | 180.0° |
| N23 | C22 | C21 | C20 | 150.1° | 180.0° |
| N23 | C22 | C21 | C27 | 29.1° | 0.0° |
| C22 | C21 | C20 | C27 | 179.2° | 180.0° |
| C22 | C21 | C20 | C19 | 179.8° | 179.9° |
| C22 | C21 | C27 | C28 | 180.0° | 180.0° |
| C22 | C21 | C20 | H7 | 0.2° | 0.0° |
| C22 | C21 | C27 | H8 | 0.0° | 0.1° |
| C21 | C22 | N23 | H12 | 0.1° | 0.0° |
| N12 | C11 | C17 | C10 | 178.3° | 179.5° |
| N12 | C11 | C17 | C03 | 179.1° | 180.0° |
| N12 | C11 | C10 | C05 | 179.9° | 179.7° |
| N12 | C11 | C10 | H2 | 0.1° | 0.3° |
| C11 | N12 | C16 | H5 | 3.5° | 0.0° |
| N12 | C11 | C17 | H6 | 0.9° | 0.5° |
| C21 | C20 | C19 | H7 | 180.0° | 179.9° |
| C21 | C20 | C19 | N18 | 179.1° | 179.7° |
| C21 | C20 | C19 | C29 | 1.3° | 0.1° |
| C20 | C21 | C27 | C28 | 0.9° | 0.0° |
| C20 | C21 | C27 | H8 | 179.1° | 179.9° |
| C19 | C20 | C21 | C27 | 0.6° | 0.1° |
| C20 | C19 | N18 | C29 | 177.7° | 179.8° |
| C20 | C19 | N18 | C02 | 155.4° | 35.3° |
| C20 | C19 | C29 | C28 | 2.4° | 0.1° |
| C20 | C19 | C29 | H10 | 177.7° | 180.0° |
| C20 | C19 | N18 | H11 | 24.5° | 144.7° |
| C21 | C27 | C28 | H8 | 180.0° | 180.0° |
| C21 | C27 | C28 | C29 | 1.9° | 0.0° |
| C27 | C21 | C20 | H7 | 179.4° | 180.0° |
| C21 | C27 | C28 | H9 | 178.1° | 180.0° |
| C11 | C17 | C03 | H6 | 180.0° | 179.5° |
| C17 | C11 | C10 | C05 | 1.7° | 0.2° |
| C11 | C17 | C03 | C02 | 179.4° | 179.7° |
| C11 | C17 | C03 | C04 | 0.6° | 0.5° |
| C17 | C11 | C10 | H2 | 178.3° | 179.8° |
| C10 | C11 | C17 | C03 | 0.8° | 0.5° |
| C11 | C10 | C05 | H2 | 180.0° | 180.0° |
| C11 | C10 | C05 | C04 | 1.1° | 0.0° |
| C11 | C10 | C05 | C06 | 179.0° | 180.0° |
| C10 | C11 | C17 | H6 | 179.2° | 180.0° |
| C17 | C03 | C02 | N18 | 31.4° | 180.0° |
| C17 | C03 | C02 | C04 | 178.9° | 179.7° |
| C17 | C03 | C02 | O01 | 148.4° | 0.3° |
| C17 | C03 | C04 | C05 | 1.1° | 0.2° |
| C17 | C03 | C04 | H1 | 178.9° | 179.8° |
| C19 | N18 | C02 | H11 | 180.0° | 179.9° |
| C19 | N18 | C02 | C03 | 178.8° | 175.1° |
| C19 | N18 | C02 | O01 | 1.4° | 4.6° |
| N18 | C19 | C29 | C28 | 180.0° | 179.7° |
| N18 | C19 | C20 | H7 | 0.9° | 0.2° |
| N18 | C19 | C29 | H10 | 0.0° | 0.2° |
| C02 | N18 | C19 | C29 | 26.8° | 144.9° |
| N18 | C02 | C03 | O01 | 179.8° | 179.7° |
| N18 | C02 | C03 | C04 | 147.5° | 0.3° |
| C19 | C29 | C28 | C27 | 2.7° | 0.1° |
| C19 | C29 | C28 | H10 | 180.0° | 179.9° |
| C29 | C19 | C20 | H7 | 178.7° | 180.0° |
| C19 | C29 | C28 | H9 | 177.3° | 180.0° |
| C29 | C19 | N18 | H11 | 153.2° | 35.2° |
| C27 | C28 | C29 | H9 | 180.0° | 179.9° |
| C27 | C28 | C29 | H10 | 177.3° | 180.0° |
| C10 | C05 | C04 | C03 | 0.3° | 0.0° |
| C10 | C05 | C04 | C06 | 179.9° | 180.0° |
| C10 | C05 | C06 | F07 | 48.5° | 60.0° |
| C10 | C05 | C06 | F09 | 68.8° | 180.0° |
| C10 | C05 | C06 | F08 | 170.7° | 60.0° |
| C10 | C05 | C04 | H1 | 179.7° | 179.9° |
| C02 | C03 | C04 | C05 | 180.0° | 180.0° |
| C02 | C03 | C04 | H1 | 0.0° | 0.0° |
| C02 | C03 | C17 | H6 | 0.6° | 0.2° |
| C03 | C02 | N18 | H11 | 1.2° | 5.0° |
| C04 | C03 | C02 | O01 | 32.7° | 180.0° |
| C03 | C04 | C05 | H1 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 179.7° | 180.0° |
| C04 | C03 | C17 | H6 | 179.4° | 180.0° |
| O01 | C02 | N18 | H11 | 178.6° | 175.4° |
| C29 | C28 | C27 | H8 | 178.1° | 179.9° |
| C04 | C05 | C06 | F07 | 131.6° | 120.1° |
| C04 | C05 | C06 | F09 | 111.2° | 0.0° |
| C04 | C05 | C06 | F08 | 9.4° | 120.0° |
| C04 | C05 | C10 | H2 | 178.9° | 179.9° |
| C05 | C06 | F07 | F09 | 117.6° | 120.0° |
| C05 | C06 | F07 | F08 | 121.4° | 120.0° |
| C05 | C06 | F09 | F08 | 118.9° | 120.1° |
| C06 | C05 | C04 | H1 | 0.3° | 0.0° |
| C06 | C05 | C10 | H2 | 1.0° | 0.1° |
| F07 | C06 | F09 | F08 | 120.3° | 119.9° |
| H3 | C14 | C15 | H4 | 2.0° | 0.3° |
| H4 | C15 | C16 | H5 | 1.2° | 0.0° |
| H8 | C27 | C28 | H9 | 1.9° | 0.0° |
| H9 | C28 | C29 | H10 | 2.6° | 0.1° |
