GMJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C21 | sing | 1.74Å | 1.78Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C15 | sing | 1.51Å | 1.63Å | |
| C16 | C15 | sing | 1.53Å | 1.44Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | O25 | sing | 1.43Å | 1.40Å | |
| C15 | C14 | sing | 1.53Å | 1.46Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C17 | N12 | sing | 1.47Å | 1.46Å | |
| C13 | N12 | sing | 1.47Å | 1.44Å | |
| N12 | C11 | sing | 1.47Å | 1.20Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | C07 | sing | 1.51Å | 1.53Å | |
| O08 | C07 | doub | 1.21Å | 1.18Å | |
| C07 | C06 | sing | 1.47Å | 1.53Å | |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | F26 | sing | 1.35Å | 1.37Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| O25 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C21 | C20 | 121.2° | 120.0° |
| CL1 | C21 | C22 | 118.8° | 120.0° |
| C20 | C21 | C22 | 119.9° | 120.0° |
| C21 | C20 | C19 | 119.7° | 119.9° |
| C21 | C20 | H20 | 120.2° | 120.0° |
| C21 | C22 | C23 | 120.0° | 119.9° |
| C21 | C22 | H21 | 120.0° | 120.0° |
| C20 | C19 | C18 | 120.3° | 120.0° |
| C20 | C19 | H19 | 119.9° | 119.9° |
| C19 | C20 | H20 | 120.1° | 120.1° |
| C22 | C23 | C18 | 120.5° | 120.0° |
| C23 | C22 | H21 | 120.0° | 120.0° |
| C22 | C23 | H22 | 119.7° | 120.0° |
| C19 | C18 | C23 | 119.6° | 120.0° |
| C19 | C18 | C15 | 121.6° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C23 | C18 | C15 | 118.8° | 120.0° |
| C18 | C23 | H22 | 119.8° | 120.0° |
| C18 | C15 | C16 | 111.5° | 109.6° |
| C18 | C15 | O25 | 109.4° | 109.5° |
| C18 | C15 | C14 | 105.0° | 109.5° |
| C15 | C16 | C17 | 111.1° | 109.3° |
| C16 | C15 | O25 | 109.5° | 109.5° |
| C16 | C15 | C14 | 113.7° | 109.1° |
| C15 | C16 | H15 | 109.0° | 109.5° |
| C15 | C16 | H16 | 109.1° | 109.5° |
| C16 | C17 | N12 | 112.9° | 109.5° |
| C17 | C16 | H15 | 109.0° | 109.5° |
| C17 | C16 | H16 | 109.0° | 109.5° |
| C16 | C17 | H17 | 108.6° | 109.5° |
| C16 | C17 | H18 | 108.6° | 109.5° |
| O25 | C15 | C14 | 107.5° | 109.5° |
| C15 | O25 | H24 | 109.5° | 114.0° |
| C15 | C14 | C13 | 117.0° | 109.3° |
| C15 | C14 | H13 | 107.6° | 109.5° |
| C15 | C14 | H14 | 107.6° | 109.5° |
| C14 | C13 | N12 | 115.8° | 109.5° |
| C14 | C13 | H11 | 107.8° | 109.5° |
| C14 | C13 | H12 | 107.9° | 109.5° |
| C13 | C14 | H13 | 107.6° | 109.5° |
| C13 | C14 | H14 | 107.6° | 109.5° |
| C17 | N12 | C13 | 115.3° | 111.2° |
| C17 | N12 | C11 | 109.8° | 111.0° |
| N12 | C17 | H17 | 108.6° | 109.5° |
| N12 | C17 | H18 | 108.6° | 109.4° |
| C13 | N12 | C11 | 108.9° | 111.0° |
| N12 | C13 | H11 | 107.8° | 109.5° |
| N12 | C13 | H12 | 107.8° | 109.5° |
| N12 | C11 | C10 | 110.3° | 109.5° |
| N12 | C11 | H3 | 109.2° | 109.5° |
| N12 | C11 | H4 | 109.3° | 109.5° |
| C11 | C10 | C09 | 113.9° | 109.5° |
| C11 | C10 | H1 | 108.4° | 109.5° |
| C11 | C10 | H2 | 108.3° | 109.5° |
| C10 | C11 | H3 | 109.3° | 109.5° |
| C10 | C11 | H4 | 109.3° | 109.5° |
| C10 | C09 | C07 | 109.9° | 109.4° |
| C09 | C10 | H1 | 108.4° | 109.5° |
| C09 | C10 | H2 | 108.4° | 109.5° |
| C10 | C09 | H9 | 109.4° | 109.5° |
| C10 | C09 | H10 | 109.4° | 109.5° |
| C09 | C07 | O08 | 119.7° | 120.0° |
| C09 | C07 | C06 | 120.8° | 120.0° |
| C07 | C09 | H9 | 109.4° | 109.5° |
| C07 | C09 | H10 | 109.4° | 109.5° |
| O08 | C07 | C06 | 119.5° | 120.0° |
| C07 | C06 | C05 | 118.9° | 120.1° |
| C07 | C06 | C01 | 121.0° | 120.2° |
| C05 | C06 | C01 | 120.1° | 119.7° |
| C06 | C05 | C04 | 120.2° | 119.8° |
| C06 | C05 | H8 | 119.9° | 120.1° |
| C06 | C01 | C02 | 119.6° | 119.9° |
| C06 | C01 | H5 | 120.2° | 120.1° |
| C05 | C04 | C03 | 119.8° | 120.2° |
| C05 | C04 | H7 | 120.1° | 119.9° |
| C04 | C05 | H8 | 119.9° | 120.1° |
| C01 | C02 | C03 | 120.2° | 120.1° |
| C02 | C01 | H5 | 120.2° | 120.1° |
| C01 | C02 | H6 | 119.9° | 119.9° |
| C04 | C03 | C02 | 120.1° | 120.3° |
| C04 | C03 | F26 | 119.6° | 119.9° |
| C03 | C04 | H7 | 120.1° | 120.0° |
| C02 | C03 | F26 | 120.3° | 119.8° |
| C03 | C02 | H6 | 119.9° | 119.9° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H9 | C09 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.4° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C21 | C20 | C22 | 180.0° | 180.0° |
| CL1 | C21 | C20 | C19 | 179.6° | 180.0° |
| CL1 | C21 | C22 | C23 | 179.9° | 179.7° |
| CL1 | C21 | C20 | H20 | 0.4° | 0.0° |
| CL1 | C21 | C22 | H21 | 0.1° | 0.1° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.3° |
| C21 | C20 | C19 | C18 | 0.9° | 0.0° |
| C21 | C20 | C19 | H19 | 179.1° | 180.0° |
| C20 | C21 | C22 | H21 | 179.9° | 179.9° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C21 | C22 | C23 | H21 | 180.0° | 179.7° |
| C21 | C22 | C23 | C18 | 0.4° | 0.6° |
| C22 | C21 | C20 | H20 | 179.7° | 180.0° |
| C21 | C22 | C23 | H22 | 179.6° | 180.0° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C23 | 1.3° | 0.3° |
| C20 | C19 | C18 | C15 | 179.6° | 180.0° |
| C22 | C23 | C18 | C19 | 1.0° | 0.5° |
| C22 | C23 | C18 | H22 | 180.0° | 179.5° |
| C22 | C23 | C18 | C15 | 179.4° | 179.7° |
| C19 | C18 | C23 | C15 | 178.4° | 179.7° |
| C19 | C18 | C15 | C16 | 47.6° | 90.2° |
| C19 | C18 | C15 | O25 | 168.9° | 30.0° |
| C19 | C18 | C15 | C14 | 76.0° | 150.2° |
| C18 | C19 | C20 | H20 | 179.1° | 180.0° |
| C19 | C18 | C23 | H22 | 179.0° | 180.0° |
| C23 | C18 | C15 | C16 | 134.0° | 90.1° |
| C23 | C18 | C15 | O25 | 12.8° | 149.7° |
| C23 | C18 | C15 | C14 | 102.4° | 29.6° |
| C23 | C18 | C19 | H19 | 178.8° | 179.7° |
| C18 | C23 | C22 | H21 | 179.6° | 179.8° |
| C18 | C15 | C16 | O25 | 121.2° | 120.2° |
| C18 | C15 | C16 | C14 | 118.5° | 119.9° |
| C18 | C15 | C16 | C17 | 162.3° | 177.6° |
| C18 | C15 | O25 | C14 | 113.5° | 120.1° |
| C18 | C15 | C14 | C13 | 118.2° | 177.6° |
| C18 | C15 | C14 | H13 | 2.9° | 62.4° |
| C18 | C15 | C14 | H14 | 120.7° | 57.6° |
| C18 | C15 | C16 | H15 | 77.4° | 62.5° |
| C18 | C15 | C16 | H16 | 42.1° | 57.6° |
| C15 | C18 | C19 | H19 | 0.4° | 0.0° |
| C15 | C18 | C23 | H22 | 0.7° | 0.2° |
| C18 | C15 | O25 | H24 | 180.0° | 59.8° |
| C15 | C16 | C17 | H15 | 120.2° | 119.9° |
| C15 | C16 | C17 | H16 | 120.3° | 120.0° |
| C16 | C15 | O25 | C14 | 124.0° | 119.7° |
| C16 | C15 | C14 | C13 | 3.9° | 57.7° |
| C15 | C16 | C17 | N12 | 61.2° | 59.2° |
| C16 | C15 | C14 | H13 | 125.0° | 177.6° |
| C16 | C15 | C14 | H14 | 117.1° | 62.3° |
| C15 | C16 | H15 | H16 | 119.2° | 120.1° |
| C15 | C16 | C17 | H17 | 59.4° | 60.8° |
| C15 | C16 | C17 | H18 | 178.3° | 179.1° |
| C16 | C15 | O25 | H24 | 57.5° | 60.4° |
| C17 | C16 | C15 | O25 | 76.5° | 62.2° |
| C17 | C16 | C15 | C14 | 43.9° | 57.7° |
| C16 | C17 | N12 | H17 | 120.5° | 120.0° |
| C16 | C17 | N12 | H18 | 120.5° | 120.0° |
| C16 | C17 | N12 | C13 | 25.0° | 61.7° |
| C16 | C17 | N12 | C11 | 148.4° | 174.2° |
| C17 | C16 | H15 | H16 | 119.2° | 120.1° |
| C16 | C17 | H17 | H18 | 118.4° | 120.0° |
| O25 | C15 | C14 | C13 | 125.4° | 62.2° |
| O25 | C15 | C14 | H13 | 113.5° | 57.7° |
| O25 | C15 | C14 | H14 | 4.3° | 177.8° |
| O25 | C15 | C16 | H15 | 43.8° | 57.7° |
| O25 | C15 | C16 | H16 | 163.3° | 177.8° |
| C15 | C14 | C13 | H13 | 121.1° | 119.9° |
| C15 | C14 | C13 | H14 | 121.1° | 120.0° |
| C15 | C14 | C13 | N12 | 39.9° | 59.2° |
| C15 | C14 | C13 | H11 | 81.0° | 179.3° |
| C15 | C14 | C13 | H12 | 160.8° | 60.9° |
| C15 | C14 | H13 | H14 | 116.6° | 120.1° |
| C14 | C15 | C16 | H15 | 164.1° | 177.6° |
| C14 | C15 | C16 | H16 | 76.4° | 62.3° |
| C14 | C15 | O25 | H24 | 66.5° | 180.0° |
| C14 | C13 | N12 | C17 | 22.8° | 61.7° |
| C14 | C13 | N12 | H11 | 120.9° | 120.1° |
| C14 | C13 | N12 | H12 | 120.9° | 120.0° |
| C14 | C13 | N12 | C11 | 101.1° | 174.1° |
| C14 | C13 | H11 | H12 | 117.1° | 119.9° |
| C13 | C14 | H13 | H14 | 116.6° | 120.1° |
| C17 | N12 | C13 | C11 | 123.9° | 124.1° |
| C17 | N12 | C11 | C10 | 156.7° | 65.8° |
| C17 | N12 | C11 | H3 | 83.2° | 54.2° |
| C17 | N12 | C11 | H4 | 36.6° | 174.2° |
| C17 | N12 | C13 | H11 | 98.1° | 178.2° |
| C17 | N12 | C13 | H12 | 143.8° | 58.3° |
| N12 | C17 | C16 | H15 | 178.6° | 179.1° |
| N12 | C17 | C16 | H16 | 59.1° | 60.8° |
| N12 | C17 | H17 | H18 | 118.4° | 120.0° |
| C13 | N12 | C11 | C10 | 76.2° | 170.0° |
| C13 | N12 | C11 | H3 | 43.9° | 70.0° |
| C13 | N12 | C11 | H4 | 163.7° | 50.0° |
| N12 | C13 | H11 | H12 | 117.1° | 120.0° |
| N12 | C13 | C14 | H13 | 161.0° | 179.1° |
| N12 | C13 | C14 | H14 | 81.2° | 60.8° |
| C13 | N12 | C17 | H17 | 95.5° | 58.3° |
| C13 | N12 | C17 | H18 | 145.5° | 178.3° |
| N12 | C11 | C10 | H3 | 120.1° | 120.0° |
| N12 | C11 | C10 | H4 | 120.1° | 120.0° |
| N12 | C11 | C10 | C09 | 179.2° | 180.0° |
| N12 | C11 | C10 | H1 | 60.1° | 60.0° |
| N12 | C11 | C10 | H2 | 58.6° | 60.0° |
| N12 | C11 | H3 | H4 | 119.6° | 120.0° |
| C11 | N12 | C13 | H11 | 138.0° | 54.1° |
| C11 | N12 | C13 | H12 | 19.9° | 65.8° |
| C11 | N12 | C17 | H17 | 27.9° | 65.8° |
| C11 | N12 | C17 | H18 | 91.0° | 54.2° |
| C11 | C10 | C09 | H1 | 120.7° | 120.0° |
| C11 | C10 | C09 | H2 | 120.6° | 120.0° |
| C11 | C10 | C09 | C07 | 108.6° | 180.0° |
| C11 | C10 | H1 | H2 | 118.0° | 120.0° |
| C10 | C11 | H3 | H4 | 119.6° | 120.0° |
| C11 | C10 | C09 | H9 | 131.3° | 60.0° |
| C11 | C10 | C09 | H10 | 11.4° | 60.0° |
| C10 | C09 | C07 | H9 | 120.1° | 120.0° |
| C10 | C09 | C07 | H10 | 120.0° | 120.0° |
| C10 | C09 | C07 | O08 | 64.6° | 0.0° |
| C10 | C09 | C07 | C06 | 115.5° | 180.0° |
| C09 | C10 | H1 | H2 | 118.0° | 120.0° |
| C09 | C10 | C11 | H3 | 59.1° | 60.0° |
| C09 | C10 | C11 | H4 | 60.7° | 60.0° |
| C10 | C09 | H9 | H10 | 119.8° | 120.0° |
| C09 | C07 | O08 | C06 | 179.9° | 180.0° |
| C09 | C07 | C06 | C05 | 172.3° | 180.0° |
| C09 | C07 | C06 | C01 | 7.6° | 0.4° |
| C07 | C09 | C10 | H1 | 12.1° | 60.0° |
| C07 | C09 | C10 | H2 | 130.8° | 60.0° |
| C07 | C09 | H9 | H10 | 119.8° | 120.0° |
| O08 | C07 | C06 | C05 | 7.9° | 0.0° |
| O08 | C07 | C06 | C01 | 172.2° | 179.5° |
| O08 | C07 | C09 | H9 | 175.4° | 120.0° |
| O08 | C07 | C09 | H10 | 55.5° | 120.0° |
| C07 | C06 | C05 | C01 | 179.9° | 179.6° |
| C07 | C06 | C05 | C04 | 179.9° | 180.0° |
| C07 | C06 | C01 | C02 | 180.0° | 180.0° |
| C07 | C06 | C01 | H5 | 0.0° | 0.3° |
| C07 | C06 | C05 | H8 | 0.1° | 0.2° |
| C06 | C07 | C09 | H9 | 4.5° | 60.0° |
| C06 | C07 | C09 | H10 | 124.4° | 60.0° |
| C06 | C05 | C04 | H8 | 180.0° | 179.8° |
| C05 | C06 | C01 | C02 | 0.1° | 0.5° |
| C06 | C05 | C04 | C03 | 0.1° | 0.3° |
| C05 | C06 | C01 | H5 | 179.9° | 179.8° |
| C06 | C05 | C04 | H7 | 179.9° | 179.9° |
| C01 | C06 | C05 | C04 | 0.2° | 0.5° |
| C06 | C01 | C02 | H5 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.1° | 0.3° |
| C06 | C01 | C02 | H6 | 179.9° | 179.7° |
| C01 | C06 | C05 | H8 | 179.8° | 179.7° |
| C05 | C04 | C03 | H7 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.0° | 0.1° |
| C05 | C04 | C03 | F26 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.0° | 0.1° |
| C01 | C02 | C03 | H6 | 180.0° | 180.0° |
| C01 | C02 | C03 | F26 | 180.0° | 180.0° |
| C04 | C03 | C02 | F26 | 180.0° | 180.0° |
| C04 | C03 | C02 | H6 | 180.0° | 179.9° |
| C03 | C04 | C05 | H8 | 179.9° | 179.9° |
| C03 | C02 | C01 | H5 | 180.0° | 180.0° |
| C02 | C03 | C04 | H7 | 180.0° | 179.9° |
| F26 | C03 | C02 | H6 | 0.0° | 0.0° |
| F26 | C03 | C04 | H7 | 0.0° | 0.1° |
| H1 | C10 | C11 | H3 | 179.8° | 60.0° |
| H1 | C10 | C11 | H4 | 60.0° | 180.0° |
| H1 | C10 | C09 | H9 | 108.0° | 180.0° |
| H1 | C10 | C09 | H10 | 132.1° | 60.0° |
| H2 | C10 | C11 | H3 | 61.5° | 180.0° |
| H2 | C10 | C11 | H4 | 178.7° | 60.0° |
| H2 | C10 | C09 | H9 | 10.7° | 60.0° |
| H2 | C10 | C09 | H10 | 109.2° | NaN° |
| H5 | C01 | C02 | H6 | 0.1° | 0.0° |
| H7 | C04 | C05 | H8 | 0.1° | 0.0° |
| H11 | C13 | C14 | H13 | 40.1° | 60.8° |
| H11 | C13 | C14 | H14 | 157.9° | 59.3° |
| H12 | C13 | C14 | H13 | 78.1° | 59.1° |
| H12 | C13 | C14 | H14 | 39.7° | 179.1° |
| H15 | C16 | C17 | H17 | 60.9° | 59.1° |
| H15 | C16 | C17 | H18 | 58.1° | 60.9° |
| H16 | C16 | C17 | H17 | 179.6° | 179.2° |
| H16 | C16 | C17 | H18 | 61.4° | 59.2° |
| H19 | C19 | C20 | H20 | 0.9° | 0.0° |
| H21 | C22 | C23 | H22 | 0.4° | 0.3° |
