JG3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C | C8 | sing | 1.51Å | 1.53Å | |
| N2 | C8 | sing | 1.47Å | 1.50Å | |
| O | C | doub | 1.21Å | 1.26Å | |
| C3 | N2 | sing | 1.48Å | 1.47Å | |
| C3 | C15 | sing | 1.55Å | 1.52Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C1 | sing | 1.53Å | 1.56Å | |
| C4 | N2 | sing | 1.47Å | 1.52Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| CA | C1 | sing | 1.53Å | 1.53Å | |
| CA | C10 | sing | 1.53Å | 1.54Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C8 | C11 | sing | 1.54Å | 1.57Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | C10 | sing | 1.51Å | 1.54Å | |
| C15 | C11 | sing | 1.55Å | 1.49Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | H1 | 111.5° | 109.5° |
| C1 | O1 | H3 | 109.5° | 114.0° |
| O1 | C1 | C4 | 110.7° | 109.5° |
| O1 | C1 | CA | 104.7° | 109.5° |
| H1 | C1 | C4 | 107.7° | 109.5° |
| H1 | C1 | CA | 113.5° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| N | CA | C1 | 113.3° | 109.4° |
| N | CA | C10 | 104.3° | 109.5° |
| N | CA | HA | 113.9° | 109.5° |
| CA | N | H2 | 109.5° | 111.0° |
| H | N | H2 | 109.5° | 111.0° |
| C | C8 | N2 | 121.3° | 109.9° |
| C8 | C | O | 126.4° | 120.0° |
| C | C8 | C11 | 114.4° | 109.9° |
| C | C8 | H12 | 93.9° | 109.9° |
| C8 | C | OXT | 127.7° | 120.0° |
| C8 | N2 | C3 | 108.5° | 108.5° |
| C8 | N2 | C4 | 108.2° | 111.0° |
| N2 | C8 | C11 | 94.2° | 107.3° |
| N2 | C8 | H12 | 114.2° | 109.8° |
| O | C | OXT | 105.9° | 120.0° |
| N2 | C3 | C15 | 101.6° | 104.8° |
| N2 | C3 | H4 | 112.2° | 110.4° |
| N2 | C3 | H5 | 112.2° | 110.4° |
| C3 | N2 | C4 | 118.7° | 111.0° |
| C15 | C3 | H4 | 112.1° | 110.4° |
| C15 | C3 | H5 | 112.2° | 110.4° |
| C3 | C15 | C11 | 106.7° | 101.6° |
| C3 | C15 | H19 | 110.4° | 111.0° |
| C3 | C15 | H20 | 110.4° | 111.0° |
| H4 | C3 | H5 | 106.7° | 110.4° |
| C1 | C4 | N2 | 127.9° | 109.5° |
| C1 | C4 | H6 | 103.7° | 109.5° |
| C1 | C4 | H7 | 103.7° | 109.5° |
| C4 | C1 | CA | 108.7° | 109.5° |
| N2 | C4 | H6 | 103.7° | 109.5° |
| N2 | C4 | H7 | 103.7° | 109.4° |
| H6 | C4 | H7 | 114.6° | 109.5° |
| C12 | C5 | C13 | 121.0° | 120.0° |
| C12 | C5 | H8 | 119.5° | 120.0° |
| C5 | C12 | C6 | 120.3° | 120.0° |
| C5 | C12 | H17 | 119.8° | 120.0° |
| C13 | C5 | H8 | 119.5° | 120.0° |
| C5 | C13 | C7 | 117.5° | 120.0° |
| C5 | C13 | H18 | 121.3° | 119.9° |
| C14 | C6 | H9 | 120.1° | 120.0° |
| C6 | C14 | C7 | 118.3° | 120.0° |
| C14 | C6 | C12 | 119.8° | 120.0° |
| C6 | C14 | C10 | 119.2° | 120.0° |
| H9 | C6 | C12 | 120.1° | 120.0° |
| C14 | C7 | H10 | 118.5° | 120.0° |
| C14 | C7 | C13 | 123.0° | 120.0° |
| C7 | C14 | C10 | 122.5° | 120.0° |
| H10 | C7 | C13 | 118.5° | 120.0° |
| C1 | CA | C10 | 117.9° | 109.4° |
| C1 | CA | HA | 98.9° | 109.4° |
| C10 | CA | HA | 108.9° | 109.5° |
| CA | C10 | H13 | 110.6° | 109.5° |
| CA | C10 | H14 | 110.6° | 109.4° |
| CA | C10 | C14 | 106.3° | 109.4° |
| C11 | C8 | H12 | 121.1° | 110.1° |
| C8 | C11 | H15 | 111.5° | 110.7° |
| C8 | C11 | H16 | 111.5° | 110.8° |
| C8 | C11 | C15 | 103.5° | 103.0° |
| H13 | C10 | H14 | 108.3° | 109.5° |
| H13 | C10 | C14 | 110.5° | 109.5° |
| H14 | C10 | C14 | 110.6° | 109.4° |
| H15 | C11 | H16 | 107.3° | 110.6° |
| H15 | C11 | C15 | 111.5° | 110.7° |
| H16 | C11 | C15 | 111.5° | 110.8° |
| C6 | C12 | H17 | 119.8° | 120.0° |
| C7 | C13 | H18 | 121.3° | 120.1° |
| C11 | C15 | H19 | 110.4° | 111.0° |
| C11 | C15 | H20 | 110.4° | 111.0° |
| H19 | C15 | H20 | 108.5° | 111.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | H1 | C4 | 121.7° | 120.0° |
| O1 | C1 | H1 | CA | 118.0° | 120.0° |
| O1 | C1 | CA | N | 71.6° | 60.0° |
| O1 | C1 | C4 | CA | 114.5° | 120.0° |
| O1 | C1 | C4 | N2 | 94.2° | 60.0° |
| O1 | C1 | C4 | H6 | 25.7° | 60.0° |
| O1 | C1 | C4 | H7 | 145.8° | 180.0° |
| O1 | C1 | CA | C10 | 50.5° | 60.0° |
| O1 | C1 | CA | HA | 167.4° | 180.0° |
| H1 | C1 | CA | N | 166.5° | 180.0° |
| H1 | C1 | O1 | H3 | 60.1° | 180.0° |
| H1 | C1 | C4 | CA | 123.3° | 120.0° |
| H1 | C1 | C4 | N2 | 27.9° | 60.0° |
| H1 | C1 | C4 | H6 | 147.9° | 180.0° |
| H1 | C1 | C4 | H7 | 92.1° | 60.0° |
| H1 | C1 | CA | C10 | 71.3° | 60.0° |
| H1 | C1 | CA | HA | 45.6° | 60.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | C1 | C4 | 46.7° | 60.0° |
| N | CA | C1 | C10 | 122.1° | 120.0° |
| N | CA | C1 | HA | 120.9° | 120.0° |
| N | CA | C10 | HA | 121.9° | 120.1° |
| N | CA | C10 | H13 | 50.2° | 55.0° |
| N | CA | C10 | H14 | 170.2° | 175.0° |
| N | CA | C10 | C14 | 69.8° | 65.1° |
| H | N | CA | C1 | 180.0° | 60.0° |
| H | N | CA | C10 | 50.5° | 60.0° |
| H | N | CA | HA | 68.0° | 180.0° |
| H3 | O1 | C1 | C4 | 180.0° | 60.0° |
| H3 | O1 | C1 | CA | 63.0° | 60.0° |
| C | C8 | N2 | C11 | 121.9° | 119.5° |
| C | C8 | N2 | H12 | 111.1° | 121.0° |
| C8 | C | O | OXT | 180.0° | 179.9° |
| C | C8 | N2 | C3 | 73.2° | 118.5° |
| C | C8 | N2 | C4 | 56.8° | 3.8° |
| C | C8 | C11 | H12 | 111.2° | 121.2° |
| C | C8 | C11 | H15 | 37.9° | 23.3° |
| C | C8 | C11 | H16 | 157.9° | 99.8° |
| C | C8 | C11 | C15 | 82.1° | 141.7° |
| C8 | C | OXT | HXT | 180.0° | 180.0° |
| N2 | C8 | C | O | 3.0° | 50.1° |
| C8 | N2 | C3 | C4 | 123.9° | 122.3° |
| C8 | N2 | C3 | C15 | 33.3° | 24.1° |
| C8 | N2 | C3 | H4 | 153.2° | 142.9° |
| C8 | N2 | C3 | H5 | 86.7° | 94.7° |
| C8 | N2 | C4 | C1 | 11.6° | 163.6° |
| C8 | N2 | C4 | H6 | 131.6° | 76.4° |
| C8 | N2 | C4 | H7 | 108.4° | 43.6° |
| N2 | C8 | C11 | H12 | 121.6° | 119.4° |
| N2 | C8 | C11 | H15 | 165.1° | 96.1° |
| N2 | C8 | C11 | H16 | 74.9° | 140.8° |
| N2 | C8 | C11 | C15 | 45.1° | 22.3° |
| N2 | C8 | C | OXT | 177.0° | 129.9° |
| O | C | C8 | C11 | 108.6° | 67.7° |
| O | C | C8 | H12 | 124.5° | 171.1° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| N2 | C3 | C15 | H4 | 120.0° | 118.8° |
| N2 | C3 | C15 | H5 | 120.0° | 118.8° |
| N2 | C3 | H4 | H5 | 123.2° | 122.3° |
| C3 | N2 | C4 | C1 | 135.7° | 75.6° |
| C3 | N2 | C4 | H6 | 104.3° | 44.5° |
| C3 | N2 | C4 | H7 | 15.7° | 164.4° |
| C3 | N2 | C8 | C11 | 48.8° | 1.0° |
| C3 | N2 | C8 | H12 | 175.7° | 120.6° |
| N2 | C3 | C15 | C11 | 1.4° | 37.1° |
| N2 | C3 | C15 | H19 | 118.6° | 81.0° |
| N2 | C3 | C15 | H20 | 121.4° | 155.1° |
| C15 | C3 | H4 | H5 | 123.2° | 122.3° |
| C15 | C3 | N2 | C4 | 157.2° | 146.4° |
| C3 | C15 | C11 | C8 | 28.5° | 35.7° |
| C3 | C15 | C11 | H15 | 148.5° | 82.8° |
| C3 | C15 | C11 | H16 | 91.5° | 154.2° |
| C3 | C15 | C11 | H19 | 120.0° | 118.1° |
| C3 | C15 | C11 | H20 | 120.0° | 118.1° |
| C3 | C15 | H19 | H20 | 121.1° | 123.9° |
| H4 | C3 | N2 | C4 | 82.8° | 94.8° |
| H4 | C3 | C15 | C11 | 121.4° | 155.9° |
| H4 | C3 | C15 | H19 | 1.4° | 37.8° |
| H4 | C3 | C15 | H20 | 118.6° | 86.1° |
| H5 | C3 | N2 | C4 | 37.2° | 27.6° |
| H5 | C3 | C15 | C11 | 118.6° | 81.8° |
| H5 | C3 | C15 | H19 | 121.4° | 160.2° |
| H5 | C3 | C15 | H20 | 1.4° | 36.3° |
| C1 | C4 | N2 | H6 | 120.0° | 120.0° |
| C1 | C4 | N2 | H7 | 120.0° | 120.0° |
| C1 | C4 | H6 | H7 | 112.4° | 120.0° |
| C4 | C1 | CA | C10 | 168.9° | 180.0° |
| C4 | C1 | CA | HA | 74.2° | 60.0° |
| N2 | C4 | H6 | H7 | 112.3° | 119.9° |
| N2 | C4 | C1 | CA | 151.2° | 180.0° |
| C4 | N2 | C8 | C11 | 178.7° | 123.3° |
| C4 | N2 | C8 | H12 | 54.3° | 117.2° |
| H6 | C4 | C1 | CA | 88.8° | 60.0° |
| H7 | C4 | C1 | CA | 31.2° | 60.0° |
| C12 | C5 | C13 | H8 | 180.0° | 179.7° |
| C5 | C12 | C6 | C14 | 1.8° | 0.1° |
| C5 | C12 | C6 | H9 | 178.2° | 179.9° |
| C5 | C12 | C6 | H17 | 180.0° | 179.8° |
| C12 | C5 | C13 | C7 | 3.3° | 0.0° |
| C12 | C5 | C13 | H18 | 176.6° | 179.9° |
| C5 | C13 | C7 | C14 | 3.0° | 0.0° |
| C5 | C13 | C7 | H10 | 177.0° | 180.0° |
| C13 | C5 | C12 | C6 | 1.1° | 0.1° |
| C13 | C5 | C12 | H17 | 178.9° | 179.9° |
| C5 | C13 | C7 | H18 | 180.0° | 180.0° |
| H8 | C5 | C12 | C6 | 178.9° | 179.8° |
| H8 | C5 | C12 | H17 | 1.1° | 0.4° |
| H8 | C5 | C13 | C7 | 176.7° | 179.7° |
| H8 | C5 | C13 | H18 | 3.4° | 0.3° |
| C14 | C6 | H9 | C12 | 180.0° | 180.0° |
| C6 | C14 | C7 | C10 | 178.7° | 180.0° |
| C6 | C14 | C7 | H10 | 179.7° | 180.0° |
| C6 | C14 | C10 | CA | 56.6° | 90.0° |
| C6 | C14 | C10 | H13 | 176.6° | 30.0° |
| C6 | C14 | C10 | H14 | 63.5° | 150.0° |
| C14 | C6 | C12 | H17 | 178.3° | 179.9° |
| C6 | C14 | C7 | C13 | 0.2° | 0.0° |
| H9 | C6 | C14 | C7 | 177.9° | 179.9° |
| H9 | C6 | C12 | H17 | 1.7° | 0.1° |
| H9 | C6 | C14 | C10 | 0.9° | 0.0° |
| C14 | C7 | H10 | C13 | 180.0° | 180.0° |
| C7 | C14 | C10 | CA | 124.8° | 90.0° |
| C7 | C14 | C10 | H13 | 4.7° | 149.9° |
| C7 | C14 | C10 | H14 | 115.2° | 29.9° |
| C7 | C14 | C6 | C12 | 2.1° | 0.1° |
| C14 | C7 | C13 | H18 | 177.0° | 180.0° |
| H10 | C7 | C13 | H18 | 3.0° | 0.0° |
| H10 | C7 | C14 | C10 | 1.6° | 0.0° |
| C1 | CA | C10 | HA | 111.5° | 120.0° |
| C1 | CA | C10 | H13 | 76.5° | 65.0° |
| C1 | CA | C10 | H14 | 43.5° | 55.0° |
| C1 | CA | C10 | C14 | 163.6° | 175.0° |
| C1 | CA | N | H2 | 60.0° | 176.0° |
| CA | C10 | H13 | H14 | 121.3° | 120.0° |
| CA | C10 | H13 | C14 | 117.4° | 120.0° |
| CA | C10 | H14 | C14 | 117.4° | 119.9° |
| C10 | CA | N | H2 | 170.5° | 64.0° |
| HA | CA | C10 | H13 | 172.1° | 175.0° |
| HA | CA | C10 | H14 | 67.9° | 64.9° |
| HA | CA | C10 | C14 | 52.1° | 55.0° |
| HA | CA | N | H2 | 52.0° | 56.1° |
| C8 | C11 | H15 | H16 | 122.4° | 123.2° |
| C8 | C11 | H15 | C15 | 115.2° | 113.6° |
| C8 | C11 | H16 | C15 | 115.2° | 113.7° |
| C8 | C11 | C15 | H19 | 148.5° | 82.4° |
| C8 | C11 | C15 | H20 | 91.5° | 153.7° |
| C11 | C8 | C | OXT | 71.4° | 112.3° |
| H12 | C8 | C11 | H15 | 73.3° | 144.5° |
| H12 | C8 | C11 | H16 | 46.7° | 21.4° |
| H12 | C8 | C11 | C15 | 166.7° | 97.2° |
| H12 | C8 | C | OXT | 55.5° | 9.0° |
| H13 | C10 | H14 | C14 | 121.3° | 120.0° |
| H15 | C11 | H16 | C15 | 122.4° | 123.1° |
| H15 | C11 | C15 | H19 | 91.5° | 159.2° |
| H15 | C11 | C15 | H20 | 28.5° | 35.3° |
| H16 | C11 | C15 | H19 | 28.5° | 36.1° |
| H16 | C11 | C15 | H20 | 148.5° | 87.8° |
| C12 | C6 | C14 | C10 | 179.1° | 180.0° |
| C13 | C7 | C14 | C10 | 178.4° | 180.0° |
| C11 | C15 | H19 | H20 | 121.2° | 123.9° |
