5GJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C13 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C14 | N | sing | 1.47Å | 1.46Å | |
| C10 | N | sing | 1.47Å | 1.47Å | |
| N | C9 | sing | 1.35Å | 1.35Å | |
| C9 | O | doub | 1.21Å | 1.22Å | |
| C9 | C6 | sing | 1.51Å | 1.54Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C3 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.48Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| C | H18 | sing | 1.08Å | 1.08Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C13 | C12 | 110.8° | 109.5° |
| O1 | C13 | C14 | 110.1° | 109.5° |
| O1 | C13 | H13 | 109.3° | 109.5° |
| C13 | O1 | H19 | 109.5° | 114.0° |
| C13 | C12 | C11 | 111.2° | 109.5° |
| C12 | C13 | C14 | 110.3° | 109.4° |
| C13 | C12 | H11 | 109.0° | 109.5° |
| C13 | C12 | H12 | 109.0° | 109.4° |
| C12 | C13 | H13 | 108.2° | 109.5° |
| C12 | C11 | C10 | 110.9° | 109.3° |
| C12 | C11 | H9 | 109.1° | 109.5° |
| C12 | C11 | H10 | 109.1° | 109.5° |
| C11 | C12 | H11 | 109.0° | 109.5° |
| C11 | C12 | H12 | 109.1° | 109.5° |
| C13 | C14 | N | 110.2° | 108.8° |
| C14 | C13 | H13 | 108.1° | 109.5° |
| C13 | C14 | H14 | 109.3° | 109.6° |
| C13 | C14 | H15 | 109.3° | 109.6° |
| C11 | C10 | N | 110.2° | 108.8° |
| C11 | C10 | H7 | 109.3° | 109.5° |
| C11 | C10 | H8 | 109.3° | 109.7° |
| C10 | C11 | H9 | 109.1° | 109.4° |
| C10 | C11 | H10 | 109.1° | 109.5° |
| C14 | N | C10 | 111.3° | 118.7° |
| C14 | N | C9 | 121.4° | 120.6° |
| N | C14 | H14 | 109.3° | 109.6° |
| N | C14 | H15 | 109.3° | 109.6° |
| C10 | N | C9 | 127.2° | 120.7° |
| N | C10 | H7 | 109.3° | 109.6° |
| N | C10 | H8 | 109.3° | 109.6° |
| N | C9 | O | 121.0° | 120.0° |
| N | C9 | C6 | 119.4° | 120.0° |
| O | C9 | C6 | 119.5° | 120.0° |
| C9 | C6 | C3 | 116.6° | 115.6° |
| C9 | C6 | C7 | 119.6° | 117.5° |
| C9 | C6 | C8 | 113.7° | 117.5° |
| C5 | C4 | C3 | 120.5° | 120.0° |
| C4 | C5 | C | 120.5° | 120.0° |
| C5 | C4 | H1 | 119.7° | 120.0° |
| C4 | C5 | H2 | 119.7° | 120.0° |
| C4 | C3 | C6 | 121.4° | 120.0° |
| C4 | C3 | C2 | 118.3° | 120.0° |
| C3 | C4 | H1 | 119.7° | 120.0° |
| C5 | C | C1 | 119.5° | 120.0° |
| C | C5 | H2 | 119.7° | 120.0° |
| C5 | C | H18 | 120.2° | 120.0° |
| C3 | C6 | C7 | 117.7° | 117.5° |
| C3 | C6 | C8 | 118.1° | 117.5° |
| C6 | C3 | C2 | 120.2° | 120.0° |
| C7 | C6 | C8 | 57.9° | 60.0° |
| C6 | C7 | C8 | 61.1° | 60.0° |
| C6 | C7 | H3 | 119.8° | 117.5° |
| C6 | C7 | H4 | 119.8° | 117.5° |
| C6 | C8 | C7 | 61.0° | 60.0° |
| C6 | C8 | H5 | 119.8° | 117.5° |
| C6 | C8 | H6 | 119.8° | 117.5° |
| C3 | C2 | C1 | 121.0° | 120.0° |
| C3 | C2 | H16 | 119.5° | 120.0° |
| C8 | C7 | H3 | 119.8° | 117.5° |
| C8 | C7 | H4 | 119.8° | 117.5° |
| C7 | C8 | H5 | 119.8° | 117.5° |
| C7 | C8 | H6 | 119.8° | 117.5° |
| C | C1 | C2 | 120.1° | 120.0° |
| C | C1 | H17 | 119.9° | 120.0° |
| C1 | C | H18 | 120.3° | 120.0° |
| C1 | C2 | H16 | 119.5° | 120.0° |
| C2 | C1 | H17 | 119.9° | 120.0° |
| H3 | C7 | H4 | 109.5° | 115.5° |
| H5 | C8 | H6 | 109.5° | 115.5° |
| H7 | C10 | H8 | 109.5° | 109.6° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C13 | C12 | C14 | 122.2° | 120.0° |
| O1 | C13 | C12 | H13 | 119.7° | 120.1° |
| O1 | C13 | C12 | C11 | 175.4° | 178.7° |
| O1 | C13 | C14 | H13 | 119.3° | 120.0° |
| O1 | C13 | C14 | N | 179.8° | 174.6° |
| O1 | C13 | C12 | H11 | 55.2° | 58.6° |
| O1 | C13 | C12 | H12 | 64.3° | 61.3° |
| O1 | C13 | C14 | H14 | 59.7° | 65.6° |
| O1 | C13 | C14 | H15 | 60.1° | 54.8° |
| C13 | C12 | C11 | H11 | 120.3° | 120.0° |
| C13 | C12 | C11 | H12 | 120.3° | 120.0° |
| C12 | C13 | C14 | H13 | 118.1° | 120.0° |
| C13 | C12 | C11 | C10 | 52.4° | 61.3° |
| C12 | C13 | C14 | N | 57.5° | 54.6° |
| C13 | C12 | C11 | H9 | 172.5° | 58.6° |
| C13 | C12 | C11 | H10 | 67.8° | 178.7° |
| C13 | C12 | H11 | H12 | 119.2° | 119.9° |
| C12 | C13 | C14 | H14 | 177.7° | 174.4° |
| C12 | C13 | C14 | H15 | 62.6° | 65.2° |
| C12 | C13 | O1 | H19 | 180.0° | 60.0° |
| C11 | C12 | C13 | C14 | 53.2° | 61.3° |
| C12 | C11 | C10 | H9 | 120.2° | 119.9° |
| C12 | C11 | C10 | H10 | 120.2° | 120.0° |
| C12 | C11 | C10 | N | 55.2° | 54.6° |
| C12 | C11 | C10 | H7 | 64.9° | 65.2° |
| C12 | C11 | C10 | H8 | 175.4° | 174.5° |
| C12 | C11 | H9 | H10 | 119.4° | 120.1° |
| C11 | C12 | H11 | H12 | 119.2° | 120.0° |
| C11 | C12 | C13 | H13 | 64.8° | 58.6° |
| C13 | C14 | N | H14 | 120.1° | 119.8° |
| C13 | C14 | N | H15 | 120.1° | 119.8° |
| C13 | C14 | N | C10 | 61.8° | 53.6° |
| C13 | C14 | N | C9 | 115.4° | 126.4° |
| C14 | C13 | C12 | H11 | 67.1° | 178.6° |
| C14 | C13 | C12 | H12 | 173.5° | 58.7° |
| C13 | C14 | H14 | H15 | 119.6° | 120.4° |
| C14 | C13 | O1 | H19 | 57.6° | 179.9° |
| C11 | C10 | N | C14 | 60.6° | 53.6° |
| C11 | C10 | N | H7 | 120.1° | 119.7° |
| C11 | C10 | N | H8 | 120.1° | 119.9° |
| C11 | C10 | N | C9 | 116.4° | 126.4° |
| C11 | C10 | H7 | H8 | 119.7° | 120.4° |
| C10 | C11 | H9 | H10 | 119.3° | 120.1° |
| C10 | C11 | C12 | H11 | 67.9° | 178.7° |
| C10 | C11 | C12 | H12 | 172.6° | 58.7° |
| C14 | N | C10 | C9 | 176.9° | 180.0° |
| C14 | N | C9 | O | 3.1° | 5.1° |
| C14 | N | C9 | C6 | 173.7° | 174.9° |
| C14 | N | C10 | H7 | 59.5° | 66.1° |
| C14 | N | C10 | H8 | 179.3° | 173.5° |
| N | C14 | C13 | H13 | 60.5° | 65.4° |
| N | C14 | H14 | H15 | 119.7° | 120.3° |
| C10 | N | C9 | O | 179.7° | 174.9° |
| C10 | N | C9 | C6 | 3.0° | 5.2° |
| N | C10 | H7 | H8 | 119.7° | 120.4° |
| N | C10 | C11 | H9 | 175.5° | 65.3° |
| N | C10 | C11 | H10 | 65.0° | 174.6° |
| C10 | N | C14 | H14 | 178.1° | 173.4° |
| C10 | N | C14 | H15 | 58.3° | 66.2° |
| N | C9 | O | C6 | 176.7° | 179.9° |
| N | C9 | C6 | C3 | 73.6° | 66.9° |
| N | C9 | C6 | C7 | 78.5° | 78.8° |
| N | C9 | C6 | C8 | 143.7° | 147.4° |
| C9 | N | C10 | H7 | 123.5° | 113.8° |
| C9 | N | C10 | H8 | 3.8° | 6.5° |
| C9 | N | C14 | H14 | 4.7° | 6.6° |
| C9 | N | C14 | H15 | 124.5° | 113.8° |
| O | C9 | C6 | C3 | 109.6° | 113.2° |
| O | C9 | C6 | C7 | 98.3° | 101.1° |
| O | C9 | C6 | C8 | 33.0° | 32.5° |
| C9 | C6 | C3 | C4 | 21.4° | 40.2° |
| C9 | C6 | C3 | C7 | 152.6° | 145.7° |
| C9 | C6 | C3 | C8 | 141.0° | 145.7° |
| C9 | C6 | C7 | C8 | 100.9° | 107.5° |
| C9 | C6 | C3 | C2 | 160.3° | 139.7° |
| C9 | C6 | C7 | H3 | 149.3° | 145.0° |
| C9 | C6 | C7 | H4 | 8.9° | 0.0° |
| C9 | C6 | C8 | H5 | 1.4° | 0.0° |
| C9 | C6 | C8 | H6 | 139.1° | 145.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | C6 | 178.2° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C | C1 | 0.2° | 0.0° |
| C4 | C5 | C | H18 | 179.8° | 179.9° |
| C3 | C4 | C5 | C | 0.1° | 0.0° |
| C4 | C3 | C6 | C2 | 178.3° | 180.0° |
| C4 | C3 | C6 | C7 | 174.0° | 174.0° |
| C4 | C3 | C6 | C8 | 119.6° | 105.5° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | C5 | H2 | 179.9° | 180.0° |
| C4 | C3 | C2 | H16 | 179.7° | 180.0° |
| C5 | C | C1 | H18 | 180.0° | 180.0° |
| C5 | C | C1 | C2 | 0.1° | 0.0° |
| C | C5 | C4 | H1 | 179.9° | 179.7° |
| C5 | C | C1 | H17 | 179.9° | 180.0° |
| C3 | C6 | C7 | C8 | 107.4° | 107.5° |
| C6 | C3 | C2 | C1 | 178.1° | 180.0° |
| C6 | C3 | C4 | H1 | 1.8° | 0.3° |
| C3 | C6 | C7 | H3 | 2.4° | 0.0° |
| C3 | C6 | C7 | H4 | 142.9° | 145.0° |
| C3 | C6 | C8 | H5 | 143.5° | 145.0° |
| C3 | C6 | C8 | H6 | 3.0° | 0.0° |
| C6 | C3 | C2 | H16 | 2.0° | 0.1° |
| C7 | C6 | C3 | C2 | 7.7° | 6.0° |
| C6 | C7 | C8 | H3 | 109.7° | 107.6° |
| C6 | C7 | C8 | H4 | 109.8° | 107.5° |
| C6 | C7 | H3 | H4 | 144.1° | 145.7° |
| C7 | C6 | C8 | H5 | 109.8° | 107.5° |
| C7 | C6 | C8 | H6 | 109.7° | 107.5° |
| C8 | C6 | C3 | C2 | 58.7° | 74.6° |
| C6 | C8 | H5 | H6 | 144.2° | 145.6° |
| C3 | C2 | C1 | C | 0.2° | 0.0° |
| C3 | C2 | C1 | H16 | 180.0° | 179.9° |
| C2 | C3 | C4 | H1 | 179.8° | 179.7° |
| C3 | C2 | C1 | H17 | 179.8° | 180.0° |
| C8 | C7 | H3 | H4 | 144.2° | 145.7° |
| C7 | C8 | H5 | H6 | 144.1° | 145.7° |
| C | C1 | C2 | H17 | 180.0° | 180.0° |
| C1 | C | C5 | H2 | 179.8° | 180.0° |
| C | C1 | C2 | H16 | 179.8° | 180.0° |
| C2 | C1 | C | H18 | 179.9° | 180.0° |
| H1 | C4 | C5 | H2 | 0.1° | 0.4° |
| H2 | C5 | C | H18 | 0.2° | 0.0° |
| H3 | C7 | C8 | H5 | 140.5° | 145.0° |
| H3 | C7 | C8 | H6 | 0.1° | 0.1° |
| H4 | C7 | C8 | H5 | 0.0° | 0.0° |
| H4 | C7 | C8 | H6 | 140.5° | 145.1° |
| H7 | C10 | C11 | H9 | 55.3° | 174.9° |
| H7 | C10 | C11 | H10 | 174.9° | 54.8° |
| H8 | C10 | C11 | H9 | 64.4° | 54.6° |
| H8 | C10 | C11 | H10 | 55.1° | 65.5° |
| H9 | C11 | C12 | H11 | 52.3° | 61.5° |
| H9 | C11 | C12 | H12 | 67.2° | 178.6° |
| H10 | C11 | C12 | H11 | 171.9° | 58.6° |
| H10 | C11 | C12 | H12 | 52.4° | 61.3° |
| H11 | C12 | C13 | H13 | 174.9° | 61.5° |
| H12 | C12 | C13 | H13 | 55.5° | 178.6° |
| H13 | C13 | C14 | H14 | 59.6° | 54.5° |
| H13 | C13 | C14 | H15 | 179.3° | 174.9° |
| H13 | C13 | O1 | H19 | 60.9° | 60.1° |
| H16 | C2 | C1 | H17 | 0.2° | 0.0° |
| H17 | C1 | C | H18 | 0.1° | 0.0° |
