G3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| O17 | C15 | doub | 1.21Å | 1.23Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | N14 | sing | 1.35Å | 1.36Å | |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| N14 | C18 | sing | 1.40Å | 1.42Å | |
| N14 | C12 | sing | 1.47Å | 1.48Å | |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C1 | C24 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.48Å | 1.49Å | |
| C23 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N4 | sing | 1.35Å | 1.35Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C10 | sing | 1.51Å | 1.49Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| N3 | N4 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | N09 | sing | 1.46Å | 1.46Å | |
| N09 | C08 | sing | 1.40Å | 1.37Å | |
| C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | CL2 | sing | 1.74Å | 1.78Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å | |
| N09 | H21 | sing | 0.97Å | 1.00Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | O17 | 118.6° | 120.0° |
| C16 | C15 | N14 | 121.4° | 120.0° |
| C15 | C16 | H17 | 109.5° | 109.4° |
| C15 | C16 | H18 | 109.5° | 109.5° |
| C15 | C16 | H19 | 109.5° | 109.5° |
| O17 | C15 | N14 | 120.0° | 120.0° |
| C13 | C12 | N14 | 110.2° | 109.8° |
| C13 | C12 | C11 | 112.3° | 109.8° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| C12 | C13 | H4 | 109.5° | 109.4° |
| C12 | C13 | H5 | 109.5° | 109.4° |
| C13 | C12 | H16 | 107.7° | 109.8° |
| C22 | C21 | C18 | 120.7° | 120.2° |
| C21 | C22 | C23 | 119.6° | 119.8° |
| C22 | C21 | H7 | 119.7° | 119.9° |
| C21 | C22 | H8 | 120.2° | 120.1° |
| C21 | C18 | N14 | 123.6° | 118.9° |
| C21 | C18 | C19 | 119.4° | 120.2° |
| C18 | C21 | H7 | 119.7° | 119.9° |
| C15 | N14 | C18 | 125.9° | 120.6° |
| C15 | N14 | C12 | 116.4° | 120.5° |
| C22 | C23 | C24 | 120.2° | 120.0° |
| C22 | C23 | C20 | 120.3° | 119.9° |
| C23 | C22 | H8 | 120.2° | 120.1° |
| C18 | N14 | C12 | 117.7° | 118.9° |
| N14 | C18 | C19 | 116.9° | 120.8° |
| N14 | C12 | C11 | 110.7° | 107.8° |
| N14 | C12 | H16 | 108.3° | 109.9° |
| C18 | C19 | C20 | 120.2° | 119.7° |
| C18 | C19 | C10 | 116.5° | 121.5° |
| C12 | C11 | C10 | 111.2° | 108.8° |
| C12 | C11 | H14 | 109.0° | 109.5° |
| C12 | C11 | H15 | 109.0° | 109.7° |
| C11 | C12 | H16 | 107.6° | 109.8° |
| C24 | C1 | C2 | 106.8° | 107.8° |
| C1 | C24 | C23 | 128.0° | 126.0° |
| C1 | C24 | N3 | 109.1° | 107.9° |
| C24 | C1 | H13 | 126.6° | 126.0° |
| C1 | C2 | N4 | 108.5° | 108.0° |
| C2 | C1 | H13 | 126.6° | 126.1° |
| C1 | C2 | H20 | 125.7° | 125.9° |
| C24 | C23 | C20 | 119.5° | 120.0° |
| C23 | C24 | N3 | 122.9° | 126.0° |
| C23 | C20 | C19 | 119.8° | 120.2° |
| C23 | C20 | H6 | 120.1° | 119.9° |
| C24 | N3 | N4 | 107.5° | 108.1° |
| C2 | N4 | N3 | 108.1° | 108.2° |
| N4 | C2 | H20 | 125.8° | 126.1° |
| C2 | N4 | H1 | 126.0° | 125.9° |
| C20 | C19 | C10 | 123.3° | 118.8° |
| C19 | C20 | H6 | 120.1° | 119.9° |
| C19 | C10 | C11 | 103.9° | 110.5° |
| C19 | C10 | N09 | 114.1° | 109.3° |
| C19 | C10 | H2 | 108.7° | 109.3° |
| C11 | C10 | N09 | 112.6° | 109.2° |
| C11 | C10 | H2 | 108.2° | 109.3° |
| C10 | C11 | H14 | 109.0° | 109.6° |
| C10 | C11 | H15 | 109.1° | 109.6° |
| N3 | N4 | H1 | 125.9° | 125.9° |
| C10 | N09 | C08 | 121.0° | 120.0° |
| N09 | C10 | H2 | 109.1° | 109.3° |
| C10 | N09 | H21 | 106.5° | 120.1° |
| N09 | C08 | C07 | 121.4° | 120.0° |
| N09 | C08 | C05 | 121.3° | 120.1° |
| C08 | N09 | H21 | 106.5° | 119.9° |
| C08 | C07 | C06 | 121.0° | 119.9° |
| C07 | C08 | C05 | 117.4° | 119.9° |
| C08 | C07 | H12 | 119.5° | 120.1° |
| C07 | C06 | C03 | 120.8° | 120.1° |
| C07 | C06 | H11 | 119.6° | 120.0° |
| C06 | C07 | H12 | 119.5° | 120.0° |
| C08 | C05 | CL2 | 119.1° | 120.1° |
| C08 | C05 | C04 | 122.0° | 119.9° |
| C06 | C03 | C04 | 118.4° | 120.2° |
| C06 | C03 | H9 | 120.8° | 119.9° |
| C03 | C06 | H11 | 119.6° | 120.0° |
| CL2 | C05 | C04 | 118.9° | 120.0° |
| C05 | C04 | C03 | 120.4° | 120.0° |
| C05 | C04 | H10 | 119.8° | 120.0° |
| C04 | C03 | H9 | 120.8° | 119.9° |
| C03 | C04 | H10 | 119.8° | 120.0° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.6° |
| H17 | C16 | H18 | 109.5° | 109.4° |
| H17 | C16 | H19 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | O17 | N14 | 178.9° | 179.9° |
| C16 | C15 | N14 | C18 | 5.7° | 162.1° |
| C16 | C15 | N14 | C12 | 174.4° | 17.9° |
| C15 | C16 | H17 | H18 | 120.0° | 119.9° |
| C15 | C16 | H17 | H19 | 120.0° | 120.0° |
| C15 | C16 | H18 | H19 | 120.0° | 120.0° |
| O17 | C15 | N14 | C18 | 175.4° | 17.9° |
| O17 | C15 | N14 | C12 | 4.5° | 162.0° |
| O17 | C15 | C16 | H17 | 0.0° | 127.3° |
| O17 | C15 | C16 | H18 | 120.0° | 7.4° |
| O17 | C15 | C16 | H19 | 120.0° | 112.7° |
| C13 | C12 | N14 | C15 | 81.8° | 15.7° |
| C13 | C12 | N14 | C18 | 98.1° | 164.3° |
| C13 | C12 | N14 | C11 | 124.8° | 119.6° |
| C13 | C12 | N14 | H16 | 117.5° | 120.8° |
| C13 | C12 | C11 | H16 | 118.3° | 120.8° |
| C13 | C12 | C11 | C10 | 151.1° | 177.2° |
| C12 | C13 | H3 | H4 | 120.0° | 120.0° |
| C12 | C13 | H3 | H5 | 120.0° | 119.9° |
| C12 | C13 | H4 | H5 | 120.0° | 119.9° |
| C13 | C12 | C11 | H14 | 88.7° | 63.0° |
| C13 | C12 | C11 | H15 | 30.8° | 57.3° |
| C22 | C21 | C18 | H7 | 180.0° | 180.0° |
| C21 | C22 | C23 | H8 | 180.0° | 179.9° |
| C22 | C21 | C18 | N14 | 179.3° | 179.7° |
| C22 | C21 | C18 | C19 | 2.0° | 0.2° |
| C21 | C22 | C23 | C24 | 178.6° | 179.9° |
| C21 | C22 | C23 | C20 | 1.2° | 0.1° |
| C21 | C18 | N14 | C15 | 45.7° | 13.5° |
| C18 | C21 | C22 | C23 | 2.3° | 0.0° |
| C21 | C18 | N14 | C19 | 177.3° | 179.8° |
| C21 | C18 | N14 | C12 | 134.2° | 166.5° |
| C21 | C18 | C19 | C20 | 0.7° | 0.3° |
| C21 | C18 | C19 | C10 | 177.6° | 179.5° |
| C18 | C21 | C22 | H8 | 177.7° | 180.0° |
| C15 | N14 | C18 | C12 | 179.9° | 180.0° |
| C15 | N14 | C18 | C19 | 136.9° | 166.3° |
| C15 | N14 | C12 | C11 | 153.4° | 135.2° |
| C15 | N14 | C12 | H16 | 35.7° | 105.1° |
| N14 | C15 | C16 | H17 | 178.9° | 52.8° |
| N14 | C15 | C16 | H18 | 58.9° | 172.7° |
| N14 | C15 | C16 | H19 | 61.1° | 67.3° |
| C22 | C23 | C24 | C1 | 19.5° | 5.0° |
| C22 | C23 | C24 | C20 | 179.8° | 180.0° |
| C22 | C23 | C24 | N3 | 159.9° | 175.0° |
| C22 | C23 | C20 | C19 | 0.1° | 0.1° |
| C22 | C23 | C20 | H6 | 179.8° | 180.0° |
| C23 | C22 | C21 | H7 | 177.7° | 180.0° |
| C18 | N14 | C12 | C11 | 26.7° | 44.7° |
| N14 | C18 | C19 | C20 | 178.1° | 179.5° |
| N14 | C18 | C19 | C10 | 0.2° | 0.7° |
| N14 | C18 | C21 | H7 | 0.7° | 0.3° |
| C18 | N14 | C12 | H16 | 144.3° | 74.9° |
| C12 | N14 | C18 | C19 | 43.2° | 13.7° |
| N14 | C12 | C11 | H16 | 118.1° | 119.7° |
| N14 | C12 | C11 | C10 | 27.4° | 63.2° |
| N14 | C12 | C13 | H3 | 180.0° | 173.8° |
| N14 | C12 | C13 | H4 | 60.0° | 66.2° |
| N14 | C12 | C13 | H5 | 60.0° | 53.8° |
| N14 | C12 | C11 | H14 | 147.7° | 56.6° |
| N14 | C12 | C11 | H15 | 92.9° | 176.8° |
| C18 | C19 | C20 | C23 | 0.4° | 0.3° |
| C18 | C19 | C20 | C10 | 178.2° | 179.8° |
| C18 | C19 | C10 | C11 | 51.7° | 20.9° |
| C18 | C19 | C10 | N09 | 174.7° | 141.1° |
| C18 | C19 | C10 | H2 | 63.3° | 99.4° |
| C18 | C19 | C20 | H6 | 179.6° | 179.8° |
| C19 | C18 | C21 | H7 | 178.0° | 179.8° |
| C12 | C11 | C10 | C19 | 64.8° | 51.4° |
| C12 | C11 | C10 | H14 | 120.3° | 119.8° |
| C12 | C11 | C10 | H15 | 120.3° | 119.9° |
| C12 | C11 | C10 | N09 | 171.2° | 171.7° |
| C12 | C11 | C10 | H2 | 50.6° | 68.8° |
| C11 | C12 | C13 | H3 | 56.1° | 55.4° |
| C11 | C12 | C13 | H4 | 176.1° | 175.5° |
| C11 | C12 | C13 | H5 | 63.9° | 64.6° |
| C12 | C11 | H14 | H15 | 119.2° | 120.4° |
| C24 | C1 | C2 | H13 | 180.0° | 179.9° |
| C1 | C24 | C23 | N3 | 179.4° | 180.0° |
| C1 | C24 | C23 | C20 | 160.7° | 175.0° |
| C24 | C1 | C2 | N4 | 0.0° | 0.0° |
| C1 | C24 | N3 | N4 | 0.2° | 0.0° |
| C24 | C1 | C2 | H20 | 180.0° | 180.0° |
| C2 | C1 | C24 | C23 | 179.6° | 180.0° |
| C2 | C1 | C24 | N3 | 0.1° | 0.0° |
| C1 | C2 | N4 | H20 | 180.0° | 180.0° |
| C1 | C2 | N4 | N3 | 0.1° | 0.0° |
| C1 | C2 | N4 | H1 | 179.8° | 180.0° |
| C24 | C23 | C20 | C19 | 179.9° | 179.9° |
| C23 | C24 | N3 | N4 | 179.7° | 180.0° |
| C24 | C23 | C20 | H6 | 0.0° | 0.1° |
| C24 | C23 | C22 | H8 | 1.3° | 0.0° |
| C23 | C24 | C1 | H13 | 0.4° | 0.0° |
| C20 | C23 | C24 | N3 | 19.9° | 5.0° |
| C23 | C20 | C19 | H6 | 180.0° | 179.9° |
| C23 | C20 | C19 | C10 | 178.5° | 179.5° |
| C20 | C23 | C22 | H8 | 178.9° | 180.0° |
| C24 | N3 | N4 | C2 | 0.2° | 0.0° |
| N3 | C24 | C1 | H13 | 179.9° | 179.9° |
| C24 | N3 | N4 | H1 | 179.8° | 180.0° |
| C2 | N4 | N3 | H1 | 180.0° | 180.0° |
| N4 | C2 | C1 | H13 | 180.0° | 179.9° |
| C20 | C19 | C10 | C11 | 126.5° | 159.3° |
| C20 | C19 | C10 | N09 | 3.6° | 39.1° |
| C20 | C19 | C10 | H2 | 118.4° | 80.4° |
| C19 | C10 | C11 | N09 | 124.0° | 120.3° |
| C19 | C10 | C11 | H2 | 115.4° | 120.3° |
| C19 | C10 | N09 | H2 | 121.8° | 119.6° |
| C19 | C10 | N09 | C08 | 90.2° | 84.5° |
| C10 | C19 | C20 | H6 | 1.4° | 0.4° |
| C19 | C10 | C11 | H14 | 175.0° | 68.3° |
| C19 | C10 | C11 | H15 | 55.5° | 171.4° |
| C19 | C10 | N09 | H21 | 148.1° | 95.4° |
| C11 | C10 | N09 | H2 | 120.1° | 119.5° |
| C11 | C10 | N09 | C08 | 151.7° | 154.5° |
| C10 | C11 | H14 | H15 | 119.2° | 120.3° |
| C10 | C11 | C12 | H16 | 90.6° | 56.4° |
| C11 | C10 | N09 | H21 | 30.0° | 25.5° |
| N3 | N4 | C2 | H20 | 179.9° | 180.0° |
| C10 | N09 | C08 | H21 | 121.6° | 180.0° |
| C10 | N09 | C08 | C07 | 15.9° | 0.0° |
| C10 | N09 | C08 | C05 | 163.5° | 179.2° |
| N09 | C10 | C11 | H14 | 51.0° | 51.9° |
| N09 | C10 | C11 | H15 | 68.5° | 68.4° |
| N09 | C08 | C07 | C05 | 179.4° | 179.2° |
| N09 | C08 | C07 | C06 | 179.4° | 180.0° |
| N09 | C08 | C05 | CL2 | 0.6° | 0.3° |
| N09 | C08 | C05 | C04 | 179.5° | 179.7° |
| C08 | N09 | C10 | H2 | 31.5° | 35.0° |
| N09 | C08 | C07 | H12 | 0.6° | 0.8° |
| C08 | C07 | C06 | H12 | 180.0° | 179.2° |
| C08 | C07 | C06 | C03 | 0.3° | 0.5° |
| C07 | C08 | C05 | CL2 | 180.0° | 179.5° |
| C07 | C08 | C05 | C04 | 0.1° | 0.5° |
| C08 | C07 | C06 | H11 | 179.7° | 179.5° |
| C07 | C08 | N09 | H21 | 137.5° | 180.0° |
| C06 | C07 | C08 | C05 | 0.0° | 0.8° |
| C07 | C06 | C03 | H11 | 180.0° | 180.0° |
| C07 | C06 | C03 | C04 | 0.4° | 0.1° |
| C07 | C06 | C03 | H9 | 179.6° | 179.7° |
| C08 | C05 | CL2 | C04 | 179.9° | 180.0° |
| C08 | C05 | C04 | C03 | 0.0° | 0.1° |
| C08 | C05 | C04 | H10 | 180.0° | 180.0° |
| C05 | C08 | C07 | H12 | 180.0° | 180.0° |
| C05 | C08 | N09 | H21 | 41.8° | 0.8° |
| C06 | C03 | C04 | C05 | 0.3° | 0.4° |
| C06 | C03 | C04 | H9 | 180.0° | 179.6° |
| C06 | C03 | C04 | H10 | 179.7° | 179.7° |
| C03 | C06 | C07 | H12 | 179.7° | 179.7° |
| CL2 | C05 | C04 | C03 | 179.9° | 180.0° |
| CL2 | C05 | C04 | H10 | 0.1° | 0.0° |
| C05 | C04 | C03 | H10 | 180.0° | 179.9° |
| C05 | C04 | C03 | H9 | 179.7° | 180.0° |
| C04 | C03 | C06 | H11 | 179.6° | 180.0° |
| H2 | C10 | C11 | H14 | 69.6° | 171.4° |
| H2 | C10 | C11 | H15 | 170.9° | 51.1° |
| H2 | C10 | N09 | H21 | 90.1° | 145.0° |
| H3 | C13 | H4 | H5 | 120.0° | 120.1° |
| H3 | C13 | C12 | H16 | 62.1° | 65.4° |
| H4 | C13 | C12 | H16 | 57.9° | 54.7° |
| H5 | C13 | C12 | H16 | 177.9° | 174.7° |
| H7 | C21 | C22 | H8 | 2.2° | 0.0° |
| H9 | C03 | C04 | H10 | 0.3° | 0.1° |
| H9 | C03 | C06 | H11 | 0.4° | 0.3° |
| H11 | C06 | C07 | H12 | 0.3° | 0.3° |
| H13 | C1 | C2 | H20 | 0.0° | 0.0° |
| H14 | C11 | C12 | H16 | 29.6° | 176.2° |
| H15 | C11 | C12 | H16 | 149.1° | 63.5° |
| H17 | C16 | H18 | H19 | 120.0° | 120.1° |
| H20 | C2 | N4 | H1 | 0.2° | 0.0° |
