CJ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | N05 | doub | 1.28Å | 1.32Å | Aromatic |
| N03 | C01 | sing | 1.34Å | 1.34Å | Aromatic |
| N05 | N04 | sing | 1.29Å | 1.31Å | Aromatic |
| O15 | C01 | sing | 1.36Å | 1.39Å | |
| C01 | C02 | doub | 1.39Å | 1.43Å | Aromatic |
| N04 | C02 | sing | 1.38Å | 1.33Å | Aromatic |
| N04 | C06 | sing | 1.47Å | 1.45Å | |
| C02 | C16 | sing | 1.47Å | 1.52Å | |
| C06 | C07 | sing | 1.51Å | 1.55Å | |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | N18 | sing | 1.35Å | 1.44Å | |
| C16 | O17 | doub | 1.22Å | 1.18Å | |
| N18 | C19 | sing | 1.40Å | 1.46Å | |
| C09 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.41Å | |
| C14 | O13 | sing | 1.43Å | 1.40Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.51Å | 1.53Å | |
| F27 | C25 | sing | 1.40Å | 1.37Å | |
| C25 | F26 | sing | 1.40Å | 1.36Å | |
| C25 | F28 | sing | 1.40Å | 1.37Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| N18 | H15 | sing | 0.97Å | 1.00Å | |
| O15 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N05 | N03 | C01 | 107.6° | 109.5° |
| N03 | N05 | N04 | 111.0° | 111.1° |
| N03 | C01 | O15 | 125.8° | 127.0° |
| N03 | C01 | C02 | 106.9° | 106.1° |
| N05 | N04 | C02 | 109.4° | 108.0° |
| N05 | N04 | C06 | 124.8° | 126.1° |
| O15 | C01 | C02 | 127.3° | 127.0° |
| C01 | O15 | H9 | 109.5° | 114.0° |
| C01 | C02 | N04 | 105.1° | 105.3° |
| C01 | C02 | C16 | 128.2° | 127.4° |
| C02 | N04 | C06 | 125.7° | 126.0° |
| N04 | C02 | C16 | 126.7° | 127.4° |
| N04 | C06 | C07 | 103.2° | 109.4° |
| N04 | C06 | H10 | 111.0° | 109.5° |
| N04 | C06 | H11 | 111.0° | 109.5° |
| C02 | C16 | N18 | 118.0° | 120.0° |
| C02 | C16 | O17 | 121.4° | 120.0° |
| C06 | C07 | C08 | 122.0° | 119.9° |
| C06 | C07 | C09 | 119.7° | 119.9° |
| C07 | C06 | H10 | 111.0° | 109.5° |
| C07 | C06 | H11 | 111.0° | 109.5° |
| C07 | C08 | C10 | 120.4° | 120.0° |
| C08 | C07 | C09 | 118.2° | 120.1° |
| C07 | C08 | H12 | 119.8° | 120.0° |
| C08 | C10 | C12 | 120.5° | 120.0° |
| C08 | C10 | H1 | 119.7° | 120.0° |
| C10 | C08 | H12 | 119.8° | 120.0° |
| C07 | C09 | C11 | 121.8° | 120.1° |
| C07 | C09 | H13 | 119.1° | 120.0° |
| C10 | C12 | C11 | 119.2° | 119.9° |
| C10 | C12 | O13 | 122.1° | 120.1° |
| C12 | C10 | H1 | 119.8° | 120.0° |
| N18 | C16 | O17 | 120.6° | 120.0° |
| C16 | N18 | C19 | 119.7° | 120.0° |
| C16 | N18 | H15 | 120.1° | 120.1° |
| N18 | C19 | C20 | 121.4° | 120.1° |
| N18 | C19 | C21 | 117.8° | 120.0° |
| C19 | N18 | H15 | 120.2° | 120.0° |
| C09 | C11 | C12 | 119.8° | 119.9° |
| C09 | C11 | H2 | 120.1° | 120.0° |
| C11 | C09 | H13 | 119.1° | 120.0° |
| C11 | C12 | O13 | 118.7° | 120.1° |
| C12 | C11 | H2 | 120.1° | 120.0° |
| C12 | O13 | C14 | 115.0° | 117.0° |
| O13 | C14 | H3 | 109.5° | 109.5° |
| O13 | C14 | H4 | 109.5° | 109.5° |
| O13 | C14 | H5 | 109.5° | 109.5° |
| C20 | C19 | C21 | 120.8° | 119.9° |
| C19 | C20 | C22 | 118.9° | 119.9° |
| C19 | C20 | H6 | 120.5° | 120.0° |
| C19 | C21 | C23 | 120.4° | 119.9° |
| C19 | C21 | H14 | 119.8° | 120.0° |
| C20 | C22 | C24 | 120.1° | 120.1° |
| C22 | C20 | H6 | 120.5° | 120.1° |
| C20 | C22 | H7 | 120.0° | 119.9° |
| C21 | C23 | C24 | 119.0° | 120.1° |
| C21 | C23 | C25 | 118.9° | 120.0° |
| C23 | C21 | H14 | 119.8° | 120.1° |
| C22 | C24 | C23 | 120.8° | 120.1° |
| C24 | C22 | H7 | 120.0° | 120.0° |
| C22 | C24 | H8 | 119.5° | 119.9° |
| C24 | C23 | C25 | 122.1° | 120.0° |
| C23 | C24 | H8 | 119.6° | 119.9° |
| C23 | C25 | F27 | 110.4° | 109.4° |
| C23 | C25 | F26 | 109.9° | 109.5° |
| C23 | C25 | F28 | 109.6° | 109.5° |
| F27 | C25 | F26 | 107.7° | 109.5° |
| F27 | C25 | F28 | 110.6° | 109.5° |
| F26 | C25 | F28 | 108.7° | 109.5° |
| H3 | C14 | H4 | 109.4° | 109.4° |
| H3 | C14 | H5 | 109.4° | 109.5° |
| H4 | C14 | H5 | 109.5° | 109.5° |
| H10 | C06 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | N03 | C01 | O15 | 179.3° | 179.8° |
| N05 | N03 | C01 | C02 | 0.5° | 0.0° |
| N03 | N05 | N04 | C02 | 0.3° | 0.0° |
| N03 | N05 | N04 | C06 | 177.7° | 180.0° |
| C01 | N03 | N05 | N04 | 0.5° | 0.0° |
| N03 | C01 | O15 | C02 | 179.8° | 179.8° |
| N03 | C01 | C02 | N04 | 0.3° | 0.0° |
| N03 | C01 | C02 | C16 | 178.8° | 180.0° |
| N03 | C01 | O15 | H9 | 0.0° | 90.3° |
| N05 | N04 | C02 | C01 | 0.0° | 0.0° |
| N05 | N04 | C02 | C06 | 177.4° | 180.0° |
| N05 | N04 | C02 | C16 | 178.5° | 180.0° |
| N05 | N04 | C06 | C07 | 92.1° | 3.8° |
| N05 | N04 | C06 | H10 | 26.9° | 123.7° |
| N05 | N04 | C06 | H11 | 148.9° | 116.2° |
| O15 | C01 | C02 | N04 | 179.5° | 179.8° |
| O15 | C01 | C02 | C16 | 1.0° | 0.2° |
| C01 | C02 | N04 | C16 | 178.6° | 180.0° |
| C01 | C02 | N04 | C06 | 177.4° | 179.9° |
| C01 | C02 | C16 | N18 | 41.7° | 171.8° |
| C01 | C02 | C16 | O17 | 139.5° | 8.1° |
| C02 | C01 | O15 | H9 | 179.8° | 90.0° |
| C02 | N04 | C06 | C07 | 84.9° | 176.2° |
| N04 | C02 | C16 | N18 | 136.5° | 8.2° |
| N04 | C02 | C16 | O17 | 42.3° | 171.9° |
| C02 | N04 | C06 | H10 | 156.1° | 56.2° |
| C02 | N04 | C06 | H11 | 34.1° | 63.8° |
| C06 | N04 | C02 | C16 | 1.2° | 0.1° |
| N04 | C06 | C07 | H10 | 119.0° | 120.0° |
| N04 | C06 | C07 | H11 | 119.0° | 120.0° |
| N04 | C06 | C07 | C08 | 102.1° | 84.6° |
| N04 | C06 | C07 | C09 | 76.0° | 94.7° |
| N04 | C06 | H10 | H11 | 122.9° | 120.0° |
| C02 | C16 | N18 | O17 | 178.8° | 179.9° |
| C02 | C16 | N18 | C19 | 179.5° | 171.9° |
| C02 | C16 | N18 | H15 | 0.5° | 8.2° |
| C06 | C07 | C08 | C09 | 178.1° | 179.3° |
| C06 | C07 | C08 | C10 | 179.4° | 179.8° |
| C06 | C07 | C09 | C11 | 179.0° | 180.0° |
| C07 | C06 | H10 | H11 | 122.9° | 120.0° |
| C06 | C07 | C08 | H12 | 0.7° | 0.2° |
| C06 | C07 | C09 | H13 | 1.0° | 0.1° |
| C07 | C08 | C10 | H12 | 180.0° | 179.9° |
| C07 | C08 | C10 | C12 | 0.9° | 0.1° |
| C08 | C07 | C09 | C11 | 0.9° | 0.7° |
| C07 | C08 | C10 | H1 | 179.1° | 179.8° |
| C08 | C07 | C06 | H10 | 16.9° | 35.4° |
| C08 | C07 | C06 | H11 | 139.0° | 155.4° |
| C08 | C07 | C09 | H13 | 179.1° | 179.3° |
| C10 | C08 | C07 | C09 | 1.3° | 0.4° |
| C08 | C10 | C12 | H1 | 180.0° | 179.8° |
| C08 | C10 | C12 | C11 | 0.0° | 0.3° |
| C08 | C10 | C12 | O13 | 179.8° | 179.7° |
| C07 | C09 | C11 | H13 | 180.0° | 179.9° |
| C07 | C09 | C11 | C12 | 0.0° | 0.4° |
| C07 | C09 | C11 | H2 | 180.0° | 179.6° |
| C09 | C07 | C06 | H10 | 165.0° | 145.3° |
| C09 | C07 | C06 | H11 | 43.0° | 25.2° |
| C09 | C07 | C08 | H12 | 178.7° | 179.5° |
| C10 | C12 | C11 | C09 | 0.4° | 0.0° |
| C10 | C12 | C11 | O13 | 179.8° | 180.0° |
| C10 | C12 | O13 | C14 | 4.1° | 180.0° |
| C10 | C12 | C11 | H2 | 179.6° | 180.0° |
| C12 | C10 | C08 | H12 | 179.2° | 180.0° |
| C16 | N18 | C19 | H15 | 180.0° | 179.9° |
| C16 | N18 | C19 | C20 | 54.6° | 32.3° |
| C16 | N18 | C19 | C21 | 125.3° | 147.7° |
| O17 | C16 | N18 | C19 | 0.7° | 8.0° |
| O17 | C16 | N18 | H15 | 179.4° | 171.9° |
| N18 | C19 | C20 | C21 | 180.0° | 180.0° |
| N18 | C19 | C20 | C22 | 180.0° | 180.0° |
| N18 | C19 | C21 | C23 | 179.6° | 179.5° |
| N18 | C19 | C20 | H6 | 0.0° | 0.3° |
| N18 | C19 | C21 | H14 | 0.4° | 0.0° |
| C09 | C11 | C12 | H2 | 180.0° | 180.0° |
| C09 | C11 | C12 | O13 | 179.8° | 180.0° |
| C11 | C12 | O13 | C14 | 175.7° | 0.0° |
| C11 | C12 | C10 | H1 | 180.0° | 180.0° |
| C12 | C11 | C09 | H13 | 179.9° | 179.5° |
| O13 | C12 | C10 | H1 | 0.2° | 0.0° |
| O13 | C12 | C11 | H2 | 0.2° | 0.0° |
| C12 | O13 | C14 | H3 | 180.0° | 180.0° |
| C12 | O13 | C14 | H4 | 60.0° | 60.0° |
| C12 | O13 | C14 | H5 | 60.0° | 60.0° |
| O13 | C14 | H3 | H4 | 120.0° | 120.0° |
| O13 | C14 | H3 | H5 | 120.0° | 120.0° |
| O13 | C14 | H4 | H5 | 120.0° | 120.0° |
| C19 | C20 | C22 | H6 | 180.0° | 179.8° |
| C20 | C19 | C21 | C23 | 0.4° | 0.5° |
| C19 | C20 | C22 | C24 | 0.3° | 0.2° |
| C19 | C20 | C22 | H7 | 179.7° | 179.7° |
| C20 | C19 | C21 | H14 | 179.6° | 180.0° |
| C20 | C19 | N18 | H15 | 125.3° | 147.6° |
| C21 | C19 | C20 | C22 | 0.0° | 0.0° |
| C19 | C21 | C23 | H14 | 180.0° | 179.5° |
| C19 | C21 | C23 | C24 | 0.5° | 0.7° |
| C19 | C21 | C23 | C25 | 179.5° | 179.7° |
| C21 | C19 | C20 | H6 | 180.0° | 179.7° |
| C21 | C19 | N18 | H15 | 54.7° | 32.4° |
| C20 | C22 | C24 | H7 | 180.0° | 180.0° |
| C20 | C22 | C24 | C23 | 0.3° | 0.0° |
| C20 | C22 | C24 | H8 | 179.7° | 180.0° |
| C21 | C23 | C24 | C22 | 0.1° | 0.5° |
| C21 | C23 | C24 | C25 | 179.9° | 179.5° |
| C21 | C23 | C25 | F27 | 9.8° | 59.5° |
| C21 | C23 | C25 | F26 | 108.9° | 179.5° |
| C21 | C23 | C25 | F28 | 131.8° | 60.5° |
| C21 | C23 | C24 | H8 | 179.9° | 179.5° |
| C22 | C24 | C23 | H8 | 180.0° | 179.9° |
| C22 | C24 | C23 | C25 | 179.8° | 180.0° |
| C24 | C22 | C20 | H6 | 179.7° | 180.0° |
| C24 | C23 | C25 | F27 | 170.3° | 120.0° |
| C24 | C23 | C25 | F26 | 71.0° | 0.1° |
| C24 | C23 | C25 | F28 | 48.3° | 120.0° |
| C23 | C24 | C22 | H7 | 179.7° | 179.9° |
| C24 | C23 | C21 | H14 | 179.5° | 179.8° |
| C23 | C25 | F27 | F26 | 120.0° | 120.0° |
| C23 | C25 | F27 | F28 | 121.4° | 120.0° |
| C23 | C25 | F26 | F28 | 119.9° | 120.0° |
| C25 | C23 | C24 | H8 | 0.2° | 0.1° |
| C25 | C23 | C21 | H14 | 0.6° | 0.3° |
| F27 | C25 | F26 | F28 | 119.8° | 120.0° |
| H1 | C10 | C08 | H12 | 0.8° | 0.3° |
| H2 | C11 | C09 | H13 | 0.1° | 0.5° |
| H3 | C14 | H4 | H5 | 120.0° | 120.0° |
| H6 | C20 | C22 | H7 | 0.3° | 0.0° |
| H7 | C22 | C24 | H8 | 0.3° | 0.0° |
