JIN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C01 | sing | 1.45Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.34Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C12 | C09 | sing | 1.50Å | 1.40Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.34Å | Aromatic |
| C12 | O14 | doub | 1.23Å | 1.23Å | |
| C13 | N11 | sing | 1.46Å | 1.50Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C16 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.08Å | |
| C19 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C09 | sing | 1.47Å | 1.49Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.37Å | Aromatic |
| C20 | CL5 | sing | 1.73Å | 1.79Å | |
| C27 | C28 | sing | 1.40Å | 1.41Å | Aromatic |
| C27 | N08 | sing | 1.41Å | 1.37Å | |
| C27 | C26 | doub | 1.40Å | 1.41Å | Aromatic |
| C30 | C29 | sing | 1.39Å | 1.37Å | Aromatic |
| C30 | F35 | sing | 1.34Å | 1.33Å | |
| C30 | C31 | doub | 1.40Å | 1.37Å | Aromatic |
| C31 | C26 | sing | 1.40Å | 1.41Å | Aromatic |
| C31 | H31 | sing | 1.09Å | 1.08Å | |
| C34 | C29 | sing | 1.49Å | 1.51Å | |
| C34 | H341 | sing | 1.10Å | 1.10Å | |
| C34 | H342 | sing | 1.10Å | 1.10Å | |
| C34 | H343 | sing | 1.10Å | 1.10Å | |
| C29 | C28 | doub | 1.39Å | 1.42Å | Aromatic |
| C28 | H28 | sing | 1.09Å | 1.08Å | |
| C26 | H26 | sing | 1.09Å | 1.08Å | |
| N08 | C04 | sing | 1.41Å | 1.34Å | |
| N08 | HN08 | sing | 1.02Å | 1.00Å | |
| C04 | N03 | sing | 1.34Å | 1.31Å | Aromatic |
| C04 | N05 | doub | 1.35Å | 1.34Å | Aromatic |
| N03 | C02 | doub | 1.35Å | 1.35Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.41Å | Aromatic |
| C02 | H02 | sing | 1.09Å | 1.08Å | |
| N05 | C06 | sing | 1.35Å | 1.35Å | Aromatic |
| C06 | C01 | doub | 1.39Å | 1.37Å | Aromatic |
| C06 | N11 | sing | 1.43Å | 1.33Å | Aromatic |
| C18 | CL4 | sing | 1.73Å | 1.75Å | |
| C18 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C10 | C09 | 120.5° | 120.7° |
| C01 | C10 | H10 | 119.7° | 117.8° |
| C10 | C01 | C02 | 122.3° | 122.4° |
| C10 | C01 | C06 | 118.0° | 121.1° |
| C09 | C10 | H10 | 119.8° | 121.4° |
| C10 | C09 | C12 | 117.1° | 120.2° |
| C10 | C09 | C19 | 117.9° | 119.1° |
| C09 | C12 | N11 | 121.5° | 116.9° |
| C09 | C12 | O14 | 121.2° | 119.1° |
| C12 | C09 | C19 | 124.9° | 120.6° |
| N11 | C12 | O14 | 117.3° | 123.9° |
| C12 | N11 | C13 | 122.2° | 120.2° |
| C12 | N11 | C06 | 120.1° | 122.7° |
| N11 | C13 | H131 | 109.5° | 110.1° |
| N11 | C13 | H132 | 109.4° | 110.2° |
| N11 | C13 | H133 | 109.4° | 110.2° |
| C13 | N11 | C06 | 117.6° | 117.1° |
| H131 | C13 | H132 | 109.5° | 108.7° |
| H131 | C13 | H133 | 109.5° | 108.8° |
| H132 | C13 | H133 | 109.5° | 108.8° |
| C16 | C15 | C20 | 119.2° | 120.0° |
| C16 | C15 | H15 | 120.4° | 119.0° |
| C15 | C16 | C17 | 120.3° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C20 | C15 | H15 | 120.4° | 121.0° |
| C15 | C20 | C19 | 121.2° | 120.3° |
| C15 | C20 | CL5 | 118.6° | 117.7° |
| C17 | C16 | H16 | 119.8° | 120.0° |
| C16 | C17 | C18 | 117.8° | 120.0° |
| C16 | C17 | H17 | 121.1° | 119.0° |
| C18 | C19 | C09 | 118.1° | 120.3° |
| C18 | C19 | C20 | 119.8° | 119.5° |
| C19 | C18 | CL4 | 124.5° | 122.0° |
| C19 | C18 | C17 | 121.6° | 120.3° |
| C09 | C19 | C20 | 121.5° | 120.2° |
| C19 | C20 | CL5 | 120.1° | 122.0° |
| C28 | C27 | N08 | 115.0° | 120.1° |
| C28 | C27 | C26 | 115.0° | 119.8° |
| C27 | C28 | C29 | 120.0° | 120.1° |
| C27 | C28 | H28 | 120.0° | 119.9° |
| N08 | C27 | C26 | 129.7° | 120.1° |
| C27 | N08 | C04 | 127.3° | 132.6° |
| C27 | N08 | HN08 | 116.3° | 113.8° |
| C27 | C26 | C31 | 123.5° | 120.1° |
| C27 | C26 | H26 | 118.2° | 120.6° |
| C29 | C30 | F35 | 123.7° | 120.5° |
| C29 | C30 | C31 | 117.3° | 120.0° |
| C30 | C29 | C34 | 115.3° | 120.1° |
| C30 | C29 | C28 | 123.2° | 120.0° |
| F35 | C30 | C31 | 119.0° | 119.5° |
| C30 | C31 | C26 | 120.6° | 120.0° |
| C30 | C31 | H31 | 119.7° | 120.0° |
| C26 | C31 | H31 | 119.7° | 120.0° |
| C31 | C26 | H26 | 118.2° | 119.4° |
| C29 | C34 | H341 | 109.5° | 110.4° |
| C29 | C34 | H342 | 109.5° | 111.3° |
| C29 | C34 | H343 | 109.5° | 111.3° |
| C34 | C29 | C28 | 121.3° | 119.9° |
| H341 | C34 | H342 | 109.4° | 108.4° |
| H341 | C34 | H343 | 109.5° | 108.5° |
| H342 | C34 | H343 | 109.5° | 106.8° |
| C29 | C28 | H28 | 120.0° | 119.9° |
| C04 | N08 | HN08 | 116.3° | 113.5° |
| N08 | C04 | N03 | 112.3° | 116.6° |
| N08 | C04 | N05 | 121.9° | 116.5° |
| N03 | C04 | N05 | 125.7° | 126.9° |
| C04 | N03 | C02 | 119.1° | 114.8° |
| C04 | N05 | C06 | 116.8° | 116.3° |
| N03 | C02 | C01 | 118.1° | 123.8° |
| N03 | C02 | H02 | 120.9° | 114.6° |
| C01 | C02 | H02 | 120.9° | 121.6° |
| C02 | C01 | C06 | 119.7° | 116.5° |
| N05 | C06 | C01 | 120.5° | 121.8° |
| N05 | C06 | N11 | 116.7° | 120.0° |
| C01 | C06 | N11 | 122.7° | 118.3° |
| CL4 | C18 | C17 | 113.9° | 117.7° |
| C18 | C17 | H17 | 121.1° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C10 | C09 | H10 | 180.0° | 179.8° |
| C01 | C10 | C09 | C12 | 1.8° | 0.1° |
| C01 | C10 | C09 | C19 | 178.8° | 179.2° |
| C10 | C01 | C02 | N03 | 179.4° | 179.8° |
| C10 | C01 | C02 | C06 | 177.5° | 179.7° |
| C10 | C01 | C02 | H02 | 0.7° | 0.2° |
| C10 | C01 | C06 | N05 | 178.6° | 179.8° |
| C10 | C01 | C06 | N11 | 3.5° | 0.4° |
| C10 | C09 | C12 | C19 | 176.7° | 179.1° |
| C10 | C09 | C12 | N11 | 2.5° | 0.4° |
| C10 | C09 | C12 | O14 | 179.2° | 179.2° |
| C10 | C09 | C19 | C18 | 89.4° | 90.0° |
| C10 | C09 | C19 | C20 | 99.5° | 90.0° |
| C09 | C10 | C01 | C02 | 178.5° | 179.8° |
| C09 | C10 | C01 | C06 | 1.0° | 0.5° |
| H10 | C10 | C09 | C12 | 178.2° | 179.6° |
| H10 | C10 | C09 | C19 | 1.3° | 0.6° |
| H10 | C10 | C01 | C02 | 1.5° | 0.4° |
| H10 | C10 | C01 | C06 | 179.0° | 179.3° |
| C09 | C12 | N11 | O14 | 178.4° | 179.6° |
| C09 | C12 | N11 | C13 | 176.7° | 179.7° |
| C12 | C09 | C19 | C18 | 93.9° | 89.0° |
| C12 | C09 | C19 | C20 | 77.1° | 90.9° |
| C09 | C12 | N11 | C06 | 0.2° | 0.5° |
| C12 | N11 | C13 | C06 | 176.9° | 179.8° |
| C12 | N11 | C13 | H131 | 55.7° | 120.9° |
| C12 | N11 | C13 | H132 | 64.3° | 119.1° |
| C12 | N11 | C13 | H133 | 175.7° | 0.9° |
| N11 | C12 | C09 | C19 | 179.2° | 178.7° |
| C12 | N11 | C06 | N05 | 179.1° | 179.7° |
| C12 | N11 | C06 | C01 | 3.0° | 0.1° |
| O14 | C12 | N11 | C13 | 1.7° | 0.7° |
| O14 | C12 | C09 | C19 | 2.5° | 1.7° |
| O14 | C12 | N11 | C06 | 178.5° | 179.1° |
| N11 | C13 | H131 | H132 | 120.0° | 120.8° |
| N11 | C13 | H131 | H133 | 120.0° | 120.9° |
| N11 | C13 | H132 | H133 | 119.9° | 121.0° |
| C13 | N11 | C06 | N05 | 2.1° | 0.1° |
| C13 | N11 | C06 | C01 | 180.0° | 179.9° |
| H131 | C13 | H132 | H133 | 120.1° | 118.3° |
| H131 | C13 | N11 | C06 | 127.4° | 59.3° |
| H132 | C13 | N11 | C06 | 112.6° | 60.6° |
| H133 | C13 | N11 | C06 | 7.4° | 179.3° |
| C16 | C15 | C20 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C16 | C15 | C20 | C19 | 2.9° | 0.0° |
| C16 | C15 | C20 | CL5 | 179.6° | 180.0° |
| C15 | C16 | C17 | C18 | 3.2° | 0.0° |
| C15 | C16 | C17 | H17 | 176.9° | 180.0° |
| C20 | C15 | C16 | C17 | 3.6° | 0.0° |
| C20 | C15 | C16 | H16 | 176.4° | 179.9° |
| C15 | C20 | C19 | C18 | 1.8° | 0.0° |
| C15 | C20 | C19 | C09 | 172.7° | 179.9° |
| C15 | C20 | C19 | CL5 | 176.6° | 180.0° |
| H15 | C15 | C16 | C17 | 176.4° | 180.0° |
| H15 | C15 | C16 | H16 | 3.6° | 0.1° |
| H15 | C15 | C20 | C19 | 177.1° | 180.0° |
| H15 | C15 | C20 | CL5 | 0.4° | 0.0° |
| C16 | C17 | C18 | C19 | 2.0° | 0.1° |
| C16 | C17 | C18 | CL4 | 179.4° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| H16 | C16 | C17 | C18 | 176.9° | 179.9° |
| H16 | C16 | C17 | H17 | 3.1° | 0.0° |
| C18 | C19 | C09 | C20 | 171.0° | 180.0° |
| C18 | C19 | C20 | CL5 | 178.4° | 180.0° |
| C19 | C18 | CL4 | C17 | 178.6° | 179.9° |
| C19 | C18 | C17 | H17 | 178.0° | 180.0° |
| C09 | C19 | C20 | CL5 | 10.7° | 0.1° |
| C09 | C19 | C18 | CL4 | 9.1° | 0.1° |
| C09 | C19 | C18 | C17 | 172.5° | 180.0° |
| C20 | C19 | C18 | CL4 | 179.7° | 179.9° |
| C20 | C19 | C18 | C17 | 1.3° | 0.0° |
| C28 | C27 | N08 | C26 | 172.8° | 179.8° |
| C27 | C28 | C29 | C30 | 6.9° | 0.0° |
| C28 | C27 | C26 | C31 | 4.8° | 0.1° |
| C27 | C28 | C29 | C34 | 178.2° | 179.9° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C28 | C27 | C26 | H26 | 175.2° | 180.0° |
| C28 | C27 | N08 | C04 | 162.4° | 29.9° |
| C28 | C27 | N08 | HN08 | 17.6° | 150.1° |
| N08 | C27 | C26 | C31 | 177.6° | 179.9° |
| N08 | C27 | C28 | C29 | 178.7° | 179.9° |
| N08 | C27 | C28 | H28 | 1.3° | 0.1° |
| N08 | C27 | C26 | H26 | 2.4° | 0.1° |
| C27 | N08 | C04 | HN08 | 180.0° | 180.0° |
| C27 | N08 | C04 | N03 | 170.7° | 180.0° |
| C27 | N08 | C04 | N05 | 10.5° | 0.0° |
| C27 | C26 | C31 | C30 | 1.2° | 0.1° |
| C27 | C26 | C31 | H26 | 180.0° | 179.9° |
| C27 | C26 | C31 | H31 | 178.8° | 180.0° |
| C26 | C27 | C28 | C29 | 7.3° | 0.1° |
| C26 | C27 | C28 | H28 | 172.7° | 180.0° |
| C26 | C27 | N08 | C04 | 24.8° | 149.9° |
| C26 | C27 | N08 | HN08 | 155.2° | 30.1° |
| C29 | C30 | F35 | C31 | 177.9° | 180.0° |
| C29 | C30 | C31 | C26 | 0.1° | 0.0° |
| C29 | C30 | C31 | H31 | 179.9° | 179.9° |
| C30 | C29 | C34 | C28 | 175.2° | 179.9° |
| C30 | C29 | C34 | H341 | 36.4° | 36.8° |
| C30 | C29 | C34 | H342 | 83.5° | 83.7° |
| C30 | C29 | C34 | H343 | 156.5° | 157.3° |
| C30 | C29 | C28 | H28 | 173.1° | 180.0° |
| F35 | C30 | C31 | C26 | 177.9° | 180.0° |
| F35 | C30 | C31 | H31 | 2.1° | 0.1° |
| F35 | C30 | C29 | C34 | 0.2° | 0.0° |
| F35 | C30 | C29 | C28 | 174.9° | 180.0° |
| C30 | C31 | C26 | H31 | 180.0° | 179.9° |
| C31 | C30 | C29 | C34 | 178.1° | 179.9° |
| C31 | C30 | C29 | C28 | 3.0° | 0.0° |
| C30 | C31 | C26 | H26 | 178.8° | 180.0° |
| H31 | C31 | C26 | H26 | 1.2° | 0.1° |
| C29 | C34 | H341 | H342 | 120.0° | 122.2° |
| C29 | C34 | H341 | H343 | 120.0° | 122.2° |
| C29 | C34 | H342 | H343 | 120.0° | 121.6° |
| C34 | C29 | C28 | H28 | 1.8° | 0.0° |
| H341 | C34 | H342 | H343 | 120.0° | 116.7° |
| H341 | C34 | C29 | C28 | 138.8° | 143.3° |
| H342 | C34 | C29 | C28 | 101.2° | 96.2° |
| H343 | C34 | C29 | C28 | 18.8° | 22.8° |
| N08 | C04 | N03 | N05 | 178.8° | 179.9° |
| N08 | C04 | N03 | C02 | 179.0° | 180.0° |
| N08 | C04 | N05 | C06 | 179.9° | 180.0° |
| HN08 | N08 | C04 | N03 | 9.3° | 0.1° |
| HN08 | N08 | C04 | N05 | 169.5° | 180.0° |
| C04 | N03 | C02 | C01 | 2.4° | 0.0° |
| C04 | N03 | C02 | H02 | 177.7° | 180.0° |
| N03 | C04 | N05 | C06 | 1.3° | 0.1° |
| N05 | C04 | N03 | C02 | 2.2° | 0.0° |
| C04 | N05 | C06 | C01 | 0.7° | 0.1° |
| C04 | N05 | C06 | N11 | 178.6° | 179.9° |
| N03 | C02 | C01 | H02 | 180.0° | 180.0° |
| N03 | C02 | C01 | C06 | 1.9° | 0.1° |
| C02 | C01 | C06 | N05 | 1.1° | 0.1° |
| C02 | C01 | C06 | N11 | 178.9° | 179.9° |
| H02 | C02 | C01 | C06 | 178.1° | 179.9° |
| N05 | C06 | C01 | N11 | 177.8° | 179.8° |
| CL4 | C18 | C17 | H17 | 0.6° | 0.1° |
