0LJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.52Å | 1.49Å | |
| C17 | C16 | sing | 1.54Å | 1.44Å | |
| N26 | C25 | doub | 1.30Å | 1.31Å | |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | N27 | sing | 1.37Å | 1.31Å | |
| C25 | N20 | sing | 1.37Å | 1.42Å | |
| C16 | N20 | sing | 1.46Å | 1.43Å | |
| C16 | C15 | sing | 1.54Å | 1.48Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C15 | sing | 1.51Å | 1.50Å | |
| C19 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | N13 | sing | 1.47Å | 1.39Å | |
| N13 | C12 | sing | 1.35Å | 1.43Å | |
| C12 | O14 | doub | 1.21Å | 1.24Å | |
| C12 | C10 | sing | 1.49Å | 1.53Å | |
| O11 | C10 | doub | 1.21Å | 1.22Å | |
| C10 | N09 | sing | 1.35Å | 1.44Å | |
| N09 | C05 | sing | 1.40Å | 1.45Å | |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| F08 | C03 | sing | 1.35Å | 1.33Å | |
| C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | CL7 | sing | 1.74Å | 1.71Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| N09 | H10 | sing | 0.97Å | 1.00Å | |
| N13 | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| N20 | H13 | sing | 0.97Å | 1.00Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| N26 | H15 | sing | 0.97Å | 1.00Å | |
| N27 | H16 | sing | 0.97Å | 1.00Å | |
| N27 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C18 | 120.0° | 120.1° |
| C21 | C22 | C23 | 120.1° | 120.0° |
| C22 | C21 | H4 | 120.0° | 119.9° |
| C21 | C22 | H5 | 119.9° | 120.0° |
| C21 | C18 | C17 | 132.2° | 130.4° |
| C21 | C18 | C19 | 119.8° | 119.9° |
| C18 | C21 | H4 | 120.0° | 120.0° |
| C18 | C17 | C16 | 105.2° | 105.1° |
| C17 | C18 | C19 | 108.0° | 109.7° |
| C18 | C17 | H2 | 110.5° | 110.3° |
| C18 | C17 | H3 | 110.5° | 110.3° |
| C17 | C16 | N20 | 110.3° | 110.8° |
| C17 | C16 | C15 | 104.3° | 102.4° |
| C16 | C17 | H2 | 110.5° | 110.3° |
| C16 | C17 | H3 | 110.5° | 110.3° |
| C17 | C16 | H12 | 111.0° | 110.8° |
| N26 | C25 | N27 | 120.3° | 120.0° |
| N26 | C25 | N20 | 119.8° | 120.0° |
| C25 | N26 | H15 | 112.0° | 120.0° |
| C22 | C23 | C24 | 120.0° | 119.9° |
| C23 | C22 | H5 | 120.0° | 120.0° |
| C22 | C23 | H14 | 120.0° | 120.0° |
| C18 | C19 | C15 | 107.9° | 109.8° |
| C18 | C19 | C24 | 120.4° | 119.9° |
| N27 | C25 | N20 | 119.9° | 120.0° |
| C25 | N27 | H16 | 120.0° | 120.0° |
| C25 | N27 | H17 | 120.0° | 120.1° |
| C25 | N20 | C16 | 120.0° | 120.0° |
| C25 | N20 | H13 | 120.0° | 120.0° |
| N20 | C16 | C15 | 109.3° | 110.8° |
| N20 | C16 | H12 | 111.3° | 110.9° |
| C16 | N20 | H13 | 120.0° | 120.0° |
| C16 | C15 | C19 | 104.0° | 105.3° |
| C16 | C15 | N13 | 110.4° | 110.3° |
| C16 | C15 | H1 | 110.9° | 110.3° |
| C15 | C16 | H12 | 110.5° | 110.8° |
| C23 | C24 | C19 | 119.7° | 120.2° |
| C23 | C24 | H6 | 120.1° | 119.9° |
| C24 | C23 | H14 | 120.0° | 120.1° |
| C15 | C19 | C24 | 131.6° | 130.4° |
| C19 | C15 | N13 | 108.2° | 110.3° |
| C19 | C15 | H1 | 110.6° | 110.3° |
| C19 | C24 | H6 | 120.2° | 119.9° |
| C15 | N13 | C12 | 119.8° | 120.0° |
| N13 | C15 | H1 | 112.3° | 110.3° |
| C15 | N13 | H11 | 120.1° | 120.0° |
| N13 | C12 | O14 | 120.3° | 120.0° |
| N13 | C12 | C10 | 119.7° | 120.0° |
| C12 | N13 | H11 | 120.1° | 120.1° |
| O14 | C12 | C10 | 120.0° | 120.0° |
| C12 | C10 | O11 | 119.0° | 120.0° |
| C12 | C10 | N09 | 118.0° | 120.0° |
| O11 | C10 | N09 | 123.0° | 120.0° |
| C10 | N09 | C05 | 126.3° | 120.0° |
| C10 | N09 | H10 | 116.9° | 120.0° |
| N09 | C05 | C04 | 122.6° | 120.1° |
| N09 | C05 | C06 | 117.8° | 120.0° |
| C05 | N09 | H10 | 116.8° | 120.0° |
| C05 | C04 | C03 | 120.0° | 119.9° |
| C04 | C05 | C06 | 119.5° | 119.9° |
| C05 | C04 | H8 | 120.0° | 120.0° |
| C04 | C03 | F08 | 120.3° | 120.0° |
| C04 | C03 | C02 | 120.1° | 120.0° |
| C03 | C04 | H8 | 120.0° | 120.1° |
| C05 | C06 | C01 | 120.6° | 120.0° |
| C05 | C06 | H9 | 119.7° | 120.0° |
| F08 | C03 | C02 | 119.7° | 120.0° |
| C03 | C02 | C01 | 120.3° | 120.2° |
| C03 | C02 | CL7 | 119.5° | 119.9° |
| C06 | C01 | C02 | 119.6° | 120.1° |
| C06 | C01 | H7 | 120.2° | 119.9° |
| C01 | C06 | H9 | 119.7° | 120.0° |
| C01 | C02 | CL7 | 120.2° | 119.9° |
| C02 | C01 | H7 | 120.2° | 120.0° |
| H2 | C17 | H3 | 109.5° | 110.4° |
| H16 | N27 | H17 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C18 | H4 | 180.0° | 179.9° |
| C22 | C21 | C18 | C17 | 179.9° | 180.0° |
| C21 | C22 | C23 | H5 | 180.0° | 179.9° |
| C22 | C21 | C18 | C19 | 0.1° | 0.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C21 | C22 | C23 | H14 | 179.9° | 180.0° |
| C21 | C18 | C17 | C19 | 180.0° | 180.0° |
| C21 | C18 | C17 | C16 | 160.0° | 162.8° |
| C18 | C21 | C22 | C23 | 0.1° | 0.0° |
| C21 | C18 | C19 | C15 | 179.8° | 180.0° |
| C21 | C18 | C19 | C24 | 0.3° | 0.0° |
| C21 | C18 | C17 | H2 | 40.7° | 43.9° |
| C21 | C18 | C17 | H3 | 80.6° | 78.3° |
| C18 | C21 | C22 | H5 | 179.9° | 180.0° |
| C18 | C17 | C16 | H2 | 119.4° | 118.9° |
| C18 | C17 | C16 | H3 | 119.3° | 118.9° |
| C18 | C17 | C16 | N20 | 148.6° | 91.9° |
| C18 | C17 | C16 | C15 | 31.4° | 26.4° |
| C17 | C18 | C19 | C15 | 0.2° | 0.0° |
| C17 | C18 | C19 | C24 | 179.8° | 179.9° |
| C18 | C17 | H2 | H3 | 122.0° | 122.2° |
| C17 | C18 | C21 | H4 | 0.1° | 0.1° |
| C18 | C17 | C16 | H12 | 87.5° | 144.6° |
| C16 | C17 | C18 | C19 | 20.0° | 17.2° |
| C17 | C16 | N20 | C25 | 93.7° | 86.5° |
| C17 | C16 | N20 | C15 | 114.1° | 112.9° |
| C17 | C16 | N20 | H12 | 123.6° | 123.5° |
| C17 | C16 | C15 | H12 | 119.3° | 118.2° |
| C17 | C16 | C15 | C19 | 31.0° | 26.4° |
| C17 | C16 | C15 | N13 | 146.9° | 92.6° |
| C17 | C16 | C15 | H1 | 87.9° | 145.3° |
| C16 | C17 | H2 | H3 | 121.9° | 122.1° |
| C17 | C16 | N20 | H13 | 86.3° | 93.6° |
| N26 | C25 | N27 | N20 | 179.9° | 180.0° |
| N26 | C25 | N20 | C16 | 0.2° | 0.1° |
| N26 | C25 | N20 | H13 | 179.7° | 180.0° |
| N26 | C25 | N27 | H16 | 179.9° | 180.0° |
| N26 | C25 | N27 | H17 | 0.1° | 0.0° |
| C22 | C23 | C24 | H14 | 180.0° | 180.0° |
| C22 | C23 | C24 | C19 | 0.0° | 0.1° |
| C23 | C22 | C21 | H4 | 179.9° | 180.0° |
| C22 | C23 | C24 | H6 | 180.0° | 179.9° |
| C18 | C19 | C15 | C16 | 19.1° | 17.2° |
| C18 | C19 | C24 | C23 | 0.2° | 0.1° |
| C18 | C19 | C15 | C24 | 179.5° | 180.0° |
| C18 | C19 | C15 | N13 | 136.5° | 101.7° |
| C18 | C19 | C15 | H1 | 100.1° | 136.2° |
| C19 | C18 | C17 | H2 | 139.3° | 136.1° |
| C19 | C18 | C17 | H3 | 99.3° | 101.7° |
| C19 | C18 | C21 | H4 | 179.9° | 179.9° |
| C18 | C19 | C24 | H6 | 179.8° | 180.0° |
| N27 | C25 | N20 | C16 | 179.9° | 179.9° |
| N27 | C25 | N20 | H13 | 0.1° | 0.1° |
| N27 | C25 | N26 | H15 | 179.9° | 180.0° |
| C25 | N27 | H16 | H17 | 180.0° | 180.0° |
| C25 | N20 | C16 | H13 | 180.0° | 179.9° |
| C25 | N20 | C16 | C15 | 152.2° | 160.5° |
| C25 | N20 | C16 | H12 | 29.9° | 37.0° |
| N20 | C25 | N26 | H15 | 0.0° | 0.0° |
| N20 | C25 | N27 | H16 | 0.0° | 0.0° |
| N20 | C25 | N27 | H17 | 180.0° | 180.0° |
| N20 | C16 | C15 | H12 | 122.7° | 123.6° |
| N20 | C16 | C15 | C19 | 149.0° | 91.8° |
| N20 | C16 | C15 | N13 | 95.2° | 149.3° |
| N20 | C16 | C15 | H1 | 30.0° | 27.2° |
| N20 | C16 | C17 | H2 | 92.0° | 27.0° |
| N20 | C16 | C17 | H3 | 29.3° | 149.2° |
| C16 | C15 | C19 | N13 | 117.4° | 119.0° |
| C16 | C15 | C19 | H1 | 119.1° | 118.9° |
| C16 | C15 | C19 | C24 | 160.4° | 162.7° |
| C16 | C15 | N13 | H1 | 124.4° | 122.1° |
| C16 | C15 | N13 | C12 | 134.3° | 156.4° |
| C15 | C16 | C17 | H2 | 150.8° | 145.3° |
| C15 | C16 | C17 | H3 | 87.9° | 92.6° |
| C16 | C15 | N13 | H11 | 45.8° | 23.6° |
| C15 | C16 | N20 | H13 | 27.9° | 19.3° |
| C23 | C24 | C19 | C15 | 179.6° | 179.9° |
| C23 | C24 | C19 | H6 | 180.0° | 179.9° |
| C24 | C23 | C22 | H5 | 179.8° | 179.9° |
| C19 | C15 | N13 | H1 | 122.4° | 122.1° |
| C19 | C15 | N13 | C12 | 112.5° | 87.8° |
| C15 | C19 | C24 | H6 | 0.4° | 0.1° |
| C19 | C15 | N13 | H11 | 67.5° | 92.2° |
| C19 | C15 | C16 | H12 | 88.3° | 144.6° |
| C24 | C19 | C15 | N13 | 43.0° | 78.3° |
| C24 | C19 | C15 | H1 | 80.4° | 43.8° |
| C19 | C24 | C23 | H14 | 180.0° | 179.9° |
| C15 | N13 | C12 | H11 | 180.0° | 180.0° |
| C15 | N13 | C12 | O14 | 0.7° | 0.0° |
| C15 | N13 | C12 | C10 | 179.5° | 180.0° |
| N13 | C15 | C16 | H12 | 27.6° | 25.6° |
| N13 | C12 | O14 | C10 | 179.8° | 179.9° |
| N13 | C12 | C10 | O11 | 0.0° | 0.2° |
| N13 | C12 | C10 | N09 | 179.4° | 180.0° |
| C12 | N13 | C15 | H1 | 9.9° | 34.3° |
| O14 | C12 | C10 | O11 | 179.8° | 179.7° |
| O14 | C12 | C10 | N09 | 0.3° | 0.1° |
| O14 | C12 | N13 | H11 | 179.4° | 180.0° |
| C12 | C10 | O11 | N09 | 179.5° | 179.8° |
| C12 | C10 | N09 | C05 | 178.9° | 175.1° |
| C12 | C10 | N09 | H10 | 1.1° | 4.8° |
| C10 | C12 | N13 | H11 | 0.4° | 0.1° |
| O11 | C10 | N09 | C05 | 1.6° | 4.7° |
| O11 | C10 | N09 | H10 | 178.4° | 175.4° |
| C10 | N09 | C05 | H10 | 180.0° | 179.9° |
| C10 | N09 | C05 | C04 | 6.6° | 35.2° |
| C10 | N09 | C05 | C06 | 171.7° | 144.6° |
| N09 | C05 | C04 | C06 | 178.3° | 179.8° |
| N09 | C05 | C04 | C03 | 179.0° | 180.0° |
| N09 | C05 | C06 | C01 | 179.1° | 179.7° |
| N09 | C05 | C04 | H8 | 1.0° | 0.2° |
| N09 | C05 | C06 | H9 | 0.9° | 0.2° |
| C05 | C04 | C03 | H8 | 180.0° | 179.7° |
| C05 | C04 | C03 | F08 | 179.6° | 180.0° |
| C05 | C04 | C03 | C02 | 0.3° | 0.0° |
| C04 | C05 | C06 | C01 | 0.8° | 0.5° |
| C04 | C05 | C06 | H9 | 179.2° | 180.0° |
| C04 | C05 | N09 | H10 | 173.4° | 144.9° |
| C03 | C04 | C05 | C06 | 0.8° | 0.3° |
| C04 | C03 | F08 | C02 | 179.9° | 180.0° |
| C04 | C03 | C02 | C01 | 0.1° | 0.1° |
| C04 | C03 | C02 | CL7 | 179.9° | 180.0° |
| C05 | C06 | C01 | H9 | 180.0° | 179.5° |
| C05 | C06 | C01 | C02 | 0.4° | 0.5° |
| C05 | C06 | C01 | H7 | 179.6° | 179.7° |
| C06 | C05 | C04 | H8 | 179.2° | 180.0° |
| C06 | C05 | N09 | H10 | 8.3° | 35.3° |
| F08 | C03 | C02 | C01 | 180.0° | 180.0° |
| F08 | C03 | C02 | CL7 | 0.2° | 0.0° |
| F08 | C03 | C04 | H8 | 0.4° | 0.3° |
| C03 | C02 | C01 | C06 | 0.1° | 0.3° |
| C03 | C02 | C01 | CL7 | 179.8° | 180.0° |
| C03 | C02 | C01 | H7 | 179.9° | 180.0° |
| C02 | C03 | C04 | H8 | 179.7° | 179.8° |
| C06 | C01 | C02 | H7 | 180.0° | 179.8° |
| C06 | C01 | C02 | CL7 | 179.9° | 179.7° |
| C02 | C01 | C06 | H9 | 179.6° | 180.0° |
| CL7 | C02 | C01 | H7 | 0.1° | 0.0° |
| H1 | C15 | N13 | H11 | 170.1° | 145.7° |
| H1 | C15 | C16 | H12 | 152.8° | 96.5° |
| H2 | C17 | C16 | H12 | 31.8° | 96.5° |
| H3 | C17 | C16 | H12 | 153.1° | 25.7° |
| H4 | C21 | C22 | H5 | 0.1° | 0.1° |
| H5 | C22 | C23 | H14 | 0.1° | 0.1° |
| H6 | C24 | C23 | H14 | 0.0° | 0.1° |
| H7 | C01 | C06 | H9 | 0.4° | 0.2° |
| H12 | C16 | N20 | H13 | 150.1° | 142.9° |
