GJ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C11 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | N1 | sing | 1.47Å | 1.48Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| N1 | C9 | sing | 1.47Å | 1.48Å | |
| C7 | C5 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| O1 | C4 | sing | 1.36Å | 1.37Å | |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C6 | sing | 1.51Å | 1.52Å | |
| C10 | O3 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H20 | sing | 1.01Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C11 | C12 | 111.0° | 109.5° |
| C13 | C11 | N1 | 111.1° | 109.5° |
| C13 | C11 | H13 | 108.4° | 109.5° |
| C11 | C13 | H18 | 109.5° | 109.5° |
| C11 | C13 | H19 | 109.5° | 109.5° |
| C11 | C13 | H17 | 109.4° | 109.5° |
| C12 | C11 | N1 | 109.0° | 109.5° |
| C12 | C11 | H13 | 108.4° | 109.5° |
| C11 | C12 | H15 | 109.5° | 109.5° |
| C11 | C12 | H16 | 109.5° | 109.5° |
| C11 | C12 | H14 | 109.4° | 109.5° |
| C11 | N1 | C9 | 118.1° | 111.0° |
| N1 | C11 | H13 | 108.9° | 109.4° |
| C11 | N1 | H20 | 107.2° | 111.0° |
| C7 | C8 | C9 | 115.1° | 108.4° |
| C8 | C7 | C5 | 112.4° | 110.6° |
| C8 | C7 | H4 | 108.7° | 109.3° |
| C8 | C7 | H3 | 108.7° | 109.2° |
| C7 | C8 | H5 | 108.0° | 109.7° |
| C7 | C8 | H6 | 108.0° | 109.6° |
| C8 | C9 | N1 | 110.1° | 109.7° |
| C8 | C9 | C10 | 114.3° | 108.4° |
| C9 | C8 | H5 | 108.0° | 109.7° |
| C9 | C8 | H6 | 108.1° | 109.7° |
| C8 | C9 | H7 | 105.8° | 109.7° |
| N1 | C9 | C10 | 113.4° | 109.6° |
| N1 | C9 | H7 | 106.6° | 109.7° |
| C9 | N1 | H20 | 107.3° | 111.0° |
| C7 | C5 | C4 | 120.2° | 117.8° |
| C7 | C5 | C6 | 120.1° | 122.5° |
| C5 | C7 | H4 | 108.7° | 109.2° |
| C5 | C7 | H3 | 108.7° | 109.2° |
| C9 | C10 | C6 | 102.5° | 110.5° |
| C9 | C10 | O3 | 110.4° | 109.2° |
| C10 | C9 | H7 | 105.9° | 109.7° |
| C9 | C10 | H8 | 109.8° | 109.3° |
| O1 | C4 | C5 | 119.3° | 119.8° |
| O1 | C4 | C3 | 120.2° | 119.8° |
| C4 | O1 | H9 | 109.5° | 114.0° |
| C4 | C5 | C6 | 119.7° | 119.7° |
| C5 | C4 | C3 | 120.4° | 120.4° |
| C5 | C6 | C10 | 121.0° | 122.6° |
| C5 | C6 | C1 | 118.6° | 119.8° |
| C6 | C10 | O3 | 112.4° | 109.2° |
| C10 | C6 | C1 | 120.1° | 117.7° |
| C6 | C10 | H8 | 110.0° | 109.3° |
| O3 | C10 | H8 | 111.4° | 109.3° |
| C10 | O3 | H11 | 109.5° | 114.0° |
| C4 | C3 | O2 | 117.9° | 120.2° |
| C4 | C3 | C2 | 119.6° | 119.6° |
| C6 | C1 | C2 | 121.3° | 120.7° |
| C6 | C1 | H1 | 119.3° | 119.6° |
| O2 | C3 | C2 | 122.6° | 120.2° |
| C3 | O2 | H10 | 109.5° | 114.0° |
| C3 | C2 | C1 | 120.3° | 119.8° |
| C3 | C2 | H2 | 119.9° | 120.1° |
| C2 | C1 | H1 | 119.3° | 119.6° |
| C1 | C2 | H2 | 119.8° | 120.1° |
| H4 | C7 | H3 | 109.5° | 109.2° |
| H5 | C8 | H6 | 109.5° | 109.7° |
| H15 | C12 | H16 | 109.5° | 109.4° |
| H15 | C12 | H14 | 109.5° | 109.5° |
| H16 | C12 | H14 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.4° | 109.4° |
| H18 | C13 | H17 | 109.5° | 109.5° |
| H19 | C13 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C11 | C12 | N1 | 122.7° | 120.0° |
| C13 | C11 | C12 | H13 | 119.0° | 120.0° |
| C13 | C11 | N1 | H13 | 119.3° | 120.0° |
| C13 | C11 | N1 | C9 | 61.5° | 153.3° |
| C13 | C11 | C12 | H15 | 180.0° | 175.7° |
| C13 | C11 | C12 | H16 | 60.0° | 55.7° |
| C13 | C11 | C12 | H14 | 60.0° | 64.3° |
| C11 | C13 | H18 | H19 | 120.0° | 120.0° |
| C11 | C13 | H18 | H17 | 120.0° | 120.1° |
| C11 | C13 | H19 | H17 | 120.0° | 120.0° |
| C13 | C11 | N1 | H20 | 177.2° | 29.3° |
| C12 | C11 | N1 | H13 | 118.1° | 120.0° |
| C12 | C11 | N1 | C9 | 175.8° | 86.7° |
| C11 | C12 | H15 | H16 | 120.0° | 120.0° |
| C11 | C12 | H15 | H14 | 120.0° | 120.0° |
| C11 | C12 | H16 | H14 | 120.0° | 120.0° |
| C12 | C11 | C13 | H18 | 180.0° | 180.0° |
| C12 | C11 | C13 | H19 | 60.0° | 60.0° |
| C12 | C11 | C13 | H17 | 60.0° | 60.0° |
| C12 | C11 | N1 | H20 | 54.6° | 149.3° |
| C11 | N1 | C9 | C8 | 91.0° | 150.1° |
| C11 | N1 | C9 | H20 | 121.2° | 124.0° |
| C11 | N1 | C9 | C10 | 139.5° | 91.0° |
| C11 | N1 | C9 | H7 | 23.3° | 29.6° |
| N1 | C11 | C12 | H15 | 57.3° | 55.7° |
| N1 | C11 | C12 | H16 | 177.3° | 64.3° |
| N1 | C11 | C12 | H14 | 62.7° | 175.7° |
| N1 | C11 | C13 | H18 | 58.5° | 60.0° |
| N1 | C11 | C13 | H19 | 61.5° | 180.0° |
| N1 | C11 | C13 | H17 | 178.5° | 60.0° |
| C7 | C8 | C9 | H5 | 120.8° | 119.7° |
| C7 | C8 | C9 | H6 | 120.8° | 119.7° |
| C7 | C8 | C9 | N1 | 164.4° | 170.5° |
| C8 | C7 | C5 | H4 | 120.4° | 120.3° |
| C8 | C7 | C5 | H3 | 120.5° | 120.2° |
| C7 | C8 | C9 | C10 | 35.4° | 69.8° |
| C8 | C7 | C5 | C4 | 147.1° | 162.4° |
| C8 | C7 | C5 | C6 | 35.2° | 18.0° |
| C8 | C7 | H4 | H3 | 118.6° | 119.4° |
| C7 | C8 | H5 | H6 | 117.4° | 120.5° |
| C7 | C8 | C9 | H7 | 80.8° | 49.9° |
| C8 | C9 | N1 | C10 | 129.5° | 118.9° |
| C8 | C9 | N1 | H7 | 114.3° | 120.6° |
| C9 | C8 | C7 | C5 | 14.1° | 51.1° |
| C8 | C9 | C10 | H7 | 116.1° | 119.7° |
| C8 | C9 | C10 | C6 | 61.6° | 51.2° |
| C8 | C9 | C10 | O3 | 178.5° | 171.5° |
| C9 | C8 | C7 | H4 | 106.3° | 69.2° |
| C9 | C8 | C7 | H3 | 134.6° | 171.4° |
| C9 | C8 | H5 | H6 | 117.4° | 120.6° |
| C8 | C9 | C10 | H8 | 55.3° | 69.0° |
| C8 | C9 | N1 | H20 | 147.8° | 85.9° |
| N1 | C9 | C10 | H7 | 116.5° | 120.6° |
| N1 | C9 | C10 | C6 | 171.1° | 171.0° |
| N1 | C9 | C10 | O3 | 51.2° | 68.8° |
| C9 | N1 | C11 | H13 | 57.8° | 33.3° |
| N1 | C9 | C8 | H5 | 74.7° | 50.7° |
| N1 | C9 | C8 | H6 | 43.6° | 69.8° |
| N1 | C9 | C10 | H8 | 72.0° | 50.7° |
| C7 | C5 | C4 | O1 | 0.1° | 0.9° |
| C7 | C5 | C4 | C6 | 177.7° | 179.6° |
| C7 | C5 | C6 | C10 | 4.4° | 1.2° |
| C7 | C5 | C4 | C3 | 179.9° | 179.4° |
| C7 | C5 | C6 | C1 | 177.9° | 179.2° |
| C5 | C7 | H4 | H3 | 118.6° | 119.4° |
| C5 | C7 | C8 | H5 | 106.7° | 170.8° |
| C5 | C7 | C8 | H6 | 135.0° | 68.6° |
| C9 | C10 | C6 | C5 | 42.6° | 18.2° |
| C9 | C10 | C6 | O3 | 118.5° | 120.2° |
| C9 | C10 | C6 | H8 | 116.7° | 120.3° |
| C9 | C10 | O3 | H8 | 122.2° | 119.5° |
| C9 | C10 | C6 | C1 | 130.7° | 162.3° |
| C10 | C9 | C8 | H5 | 156.2° | 170.4° |
| C10 | C9 | C8 | H6 | 85.4° | 49.9° |
| C10 | C9 | N1 | H20 | 18.3° | 33.1° |
| C9 | C10 | O3 | H11 | 180.0° | 180.0° |
| O1 | C4 | C5 | C3 | 180.0° | 179.7° |
| O1 | C4 | C5 | C6 | 177.8° | 179.4° |
| O1 | C4 | C3 | O2 | 0.1° | 0.3° |
| O1 | C4 | C3 | C2 | 179.7° | 179.7° |
| C4 | C5 | C6 | C10 | 177.8° | 179.2° |
| C4 | C5 | C6 | C1 | 4.4° | 0.4° |
| C5 | C4 | C3 | O2 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C7 | H4 | 92.5° | 77.3° |
| C4 | C5 | C7 | H3 | 26.6° | 42.1° |
| C5 | C4 | O1 | H9 | 180.0° | 89.7° |
| C5 | C6 | C10 | C1 | 173.3° | 179.6° |
| C5 | C6 | C10 | O3 | 161.1° | 138.4° |
| C6 | C5 | C4 | C3 | 2.1° | 0.2° |
| C5 | C6 | C1 | C2 | 4.4° | 0.2° |
| C6 | C5 | C7 | H4 | 85.2° | 102.3° |
| C6 | C5 | C7 | H3 | 155.7° | 138.3° |
| C5 | C6 | C10 | H8 | 74.1° | 102.1° |
| C5 | C6 | C1 | H1 | 175.6° | 179.7° |
| C6 | C10 | O3 | H8 | 124.0° | 119.5° |
| C10 | C6 | C1 | C2 | 177.9° | 179.4° |
| C6 | C10 | C9 | H7 | 54.6° | 68.5° |
| C10 | C6 | C1 | H1 | 2.1° | 0.7° |
| C6 | C10 | O3 | H11 | 66.3° | 59.0° |
| O3 | C10 | C6 | C1 | 12.3° | 42.0° |
| O3 | C10 | C9 | H7 | 65.3° | 51.8° |
| C4 | C3 | O2 | C2 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.2° |
| C4 | C3 | C2 | H2 | 179.6° | 179.8° |
| C3 | C4 | O1 | H9 | 0.0° | 90.0° |
| C4 | C3 | O2 | H10 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 2.0° | 0.1° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C1 | C6 | C10 | H8 | 112.5° | 77.5° |
| C6 | C1 | C2 | H2 | 178.0° | 180.0° |
| O2 | C3 | C2 | C1 | 179.8° | 179.8° |
| O2 | C3 | C2 | H2 | 0.2° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 178.0° | 180.0° |
| C2 | C3 | O2 | H10 | 0.2° | 90.0° |
| H13 | C11 | C12 | H15 | 61.1° | 64.3° |
| H13 | C11 | C12 | H16 | 58.9° | 175.7° |
| H13 | C11 | C12 | H14 | 178.9° | 55.7° |
| H13 | C11 | C13 | H18 | 61.1° | 59.9° |
| H13 | C11 | C13 | H19 | 178.9° | 60.0° |
| H13 | C11 | C13 | H17 | 58.9° | 180.0° |
| H13 | C11 | N1 | H20 | 63.5° | 90.7° |
| H4 | C7 | C8 | H5 | 132.8° | 50.5° |
| H4 | C7 | C8 | H6 | 14.5° | 171.1° |
| H3 | C7 | C8 | H5 | 13.7° | 68.9° |
| H3 | C7 | C8 | H6 | 104.6° | 51.7° |
| H5 | C8 | C9 | H7 | 40.0° | 69.9° |
| H6 | C8 | C9 | H7 | 158.4° | 169.6° |
| H7 | C9 | C10 | H8 | 171.5° | 171.3° |
| H7 | C9 | N1 | H20 | 97.9° | 153.6° |
| H8 | C10 | O3 | H11 | 57.8° | 60.5° |
| H15 | C12 | H16 | H14 | 120.0° | 120.0° |
| H18 | C13 | H19 | H17 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 2.0° | 0.1° |
