GKL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | N2 | sing | 1.47Å | 1.32Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 1.01Å | 1.00Å | |
| N1 | H5 | sing | 1.01Å | 1.00Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C7 | sing | 1.53Å | 1.53Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| N2 | H15 | sing | 1.01Å | 1.00Å | |
| C8 | C | sing | 1.51Å | 1.52Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | OXT | sing | 1.34Å | 1.31Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| O1 | H25 | sing | 0.97Å | 0.95Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 111.6° | 109.5° |
| O1 | C1 | C3 | 109.3° | 109.5° |
| C1 | O1 | H25 | 109.5° | 114.0° |
| O1 | C1 | H26 | 109.4° | 109.4° |
| C2 | C1 | C3 | 112.9° | 109.5° |
| C1 | C2 | H1 | 107.8° | 109.5° |
| C1 | C2 | H2 | 107.8° | 109.5° |
| C1 | C2 | N2 | 114.6° | 109.5° |
| C2 | C1 | H26 | 105.6° | 109.5° |
| C1 | C3 | N1 | 110.1° | 109.5° |
| C1 | C3 | C4 | 106.4° | 109.5° |
| C1 | C3 | H3 | 111.2° | 109.4° |
| C3 | C1 | H26 | 108.0° | 109.5° |
| H1 | C2 | H2 | 111.1° | 109.5° |
| H1 | C2 | N2 | 107.8° | 109.4° |
| H2 | C2 | N2 | 107.8° | 109.4° |
| C2 | N2 | C8 | 122.6° | 111.1° |
| C2 | N2 | H15 | 105.3° | 111.1° |
| N1 | C3 | C4 | 110.0° | 109.5° |
| N1 | C3 | H3 | 107.8° | 109.5° |
| C3 | N1 | H4 | 109.5° | 111.0° |
| C3 | N1 | H5 | 109.4° | 111.0° |
| C4 | C3 | H3 | 111.3° | 109.5° |
| C3 | C4 | C5 | 113.0° | 109.5° |
| C3 | C4 | H6 | 108.3° | 109.5° |
| C3 | C4 | H7 | 108.3° | 109.5° |
| H4 | N1 | H5 | 109.5° | 111.0° |
| C5 | C4 | H6 | 108.3° | 109.4° |
| C5 | C4 | H7 | 108.3° | 109.5° |
| C4 | C5 | C6 | 113.0° | 109.5° |
| C4 | C5 | C7 | 113.0° | 109.4° |
| C4 | C5 | H8 | 103.4° | 109.5° |
| H6 | C4 | H7 | 110.6° | 109.4° |
| C6 | C5 | C7 | 105.8° | 109.4° |
| C6 | C5 | H8 | 110.9° | 109.5° |
| C5 | C6 | H9 | 109.5° | 109.5° |
| C5 | C6 | H10 | 109.5° | 109.5° |
| C5 | C6 | H11 | 109.5° | 109.5° |
| C7 | C5 | H8 | 110.9° | 109.4° |
| C5 | C7 | H12 | 109.5° | 109.5° |
| C5 | C7 | H13 | 109.5° | 109.5° |
| C5 | C7 | H14 | 109.5° | 109.4° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| H9 | C6 | H11 | 109.4° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H12 | C7 | H14 | 109.5° | 109.4° |
| H13 | C7 | H14 | 109.4° | 109.5° |
| C8 | N2 | H15 | 105.3° | 110.9° |
| N2 | C8 | C | 110.2° | 109.5° |
| N2 | C8 | C10 | 110.6° | 109.5° |
| N2 | C8 | H16 | 106.7° | 109.4° |
| C | C8 | C10 | 104.2° | 109.5° |
| C | C8 | H16 | 112.8° | 109.5° |
| C8 | C | O | 121.0° | 120.0° |
| C8 | C | OXT | 114.1° | 120.0° |
| C10 | C8 | H16 | 112.4° | 109.4° |
| C8 | C10 | C11 | 112.9° | 109.5° |
| C8 | C10 | C12 | 113.1° | 109.5° |
| C8 | C10 | H17 | 103.3° | 109.4° |
| O | C | OXT | 124.9° | 120.0° |
| C | OXT | HXT | 109.5° | 117.1° |
| C11 | C10 | C12 | 105.8° | 109.5° |
| C11 | C10 | H17 | 111.0° | 109.5° |
| C10 | C11 | H18 | 109.5° | 109.5° |
| C10 | C11 | H19 | 109.5° | 109.5° |
| C10 | C11 | H20 | 109.5° | 109.5° |
| C12 | C10 | H17 | 110.8° | 109.5° |
| C10 | C12 | H21 | 109.5° | 109.5° |
| C10 | C12 | H22 | 109.5° | 109.5° |
| C10 | C12 | H23 | 109.5° | 109.4° |
| H18 | C11 | H19 | 109.5° | 109.4° |
| H18 | C11 | H20 | 109.5° | 109.4° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| H21 | C12 | H22 | 109.4° | 109.5° |
| H21 | C12 | H23 | 109.5° | 109.5° |
| H22 | C12 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C3 | 123.5° | 120.0° |
| O1 | C1 | C2 | H26 | 118.7° | 120.0° |
| O1 | C1 | C3 | H26 | 118.9° | 120.0° |
| O1 | C1 | C2 | H1 | 138.1° | 60.0° |
| O1 | C1 | C2 | H2 | 101.9° | 180.0° |
| O1 | C1 | C2 | N2 | 18.1° | 60.0° |
| O1 | C1 | C3 | N1 | 55.3° | 60.0° |
| O1 | C1 | C3 | C4 | 63.9° | 60.0° |
| O1 | C1 | C3 | H3 | 174.7° | 180.0° |
| C2 | C1 | C3 | H26 | 116.3° | 120.0° |
| C1 | C2 | H1 | H2 | 117.9° | 120.0° |
| C1 | C2 | H1 | N2 | 124.3° | 120.1° |
| C1 | C2 | H2 | N2 | 124.2° | 120.0° |
| C2 | C1 | C3 | N1 | 69.5° | 60.0° |
| C2 | C1 | C3 | C4 | 171.3° | NaN° |
| C2 | C1 | C3 | H3 | 49.9° | 60.0° |
| C1 | C2 | N2 | C8 | 155.8° | 180.0° |
| C1 | C2 | N2 | H15 | 35.8° | 56.0° |
| C2 | C1 | O1 | H25 | 180.0° | 60.0° |
| C3 | C1 | C2 | H1 | 14.5° | 60.0° |
| C3 | C1 | C2 | H2 | 134.5° | 60.0° |
| C3 | C1 | C2 | N2 | 105.5° | 180.0° |
| C1 | C3 | N1 | C4 | 117.0° | 120.0° |
| C1 | C3 | N1 | H3 | 121.5° | 120.0° |
| C1 | C3 | C4 | H3 | 121.4° | 120.0° |
| C1 | C3 | N1 | H4 | 180.0° | 60.0° |
| C1 | C3 | N1 | H5 | 60.0° | 176.0° |
| C1 | C3 | C4 | C5 | 130.9° | 175.0° |
| C1 | C3 | C4 | H6 | 109.1° | 65.0° |
| C1 | C3 | C4 | H7 | 10.9° | 55.0° |
| C3 | C1 | O1 | H25 | 54.5° | 60.0° |
| H1 | C2 | H2 | N2 | 117.9° | 119.9° |
| H1 | C2 | N2 | C8 | 84.2° | 59.9° |
| H1 | C2 | N2 | H15 | 155.8° | 176.1° |
| H1 | C2 | C1 | H26 | 103.2° | 180.0° |
| H2 | C2 | N2 | C8 | 35.8° | 60.0° |
| H2 | C2 | N2 | H15 | 84.2° | 64.0° |
| H2 | C2 | C1 | H26 | 16.8° | 60.0° |
| C2 | N2 | C8 | H15 | 120.0° | 124.0° |
| C2 | N2 | C8 | C | 12.0° | 85.0° |
| C2 | N2 | C8 | C10 | 126.7° | 155.0° |
| C2 | N2 | C8 | H16 | 110.8° | 35.0° |
| N2 | C2 | C1 | H26 | 136.8° | 60.0° |
| N1 | C3 | C4 | H3 | 119.4° | 120.0° |
| C3 | N1 | H4 | H5 | 120.0° | 124.0° |
| N1 | C3 | C4 | C5 | 109.9° | 65.0° |
| N1 | C3 | C4 | H6 | 10.1° | 55.0° |
| N1 | C3 | C4 | H7 | 130.1° | 175.0° |
| N1 | C3 | C1 | H26 | 174.2° | 180.0° |
| C4 | C3 | N1 | H4 | 63.0° | 60.0° |
| C4 | C3 | N1 | H5 | 177.0° | 64.0° |
| C3 | C4 | C5 | H6 | 120.0° | 120.0° |
| C3 | C4 | C5 | H7 | 120.0° | 120.1° |
| C3 | C4 | H6 | H7 | 118.5° | 120.0° |
| C3 | C4 | C5 | C6 | 55.9° | 175.0° |
| C3 | C4 | C5 | C7 | 176.0° | 65.0° |
| C3 | C4 | C5 | H8 | 64.0° | 54.9° |
| C4 | C3 | C1 | H26 | 55.0° | 60.0° |
| H3 | C3 | N1 | H4 | 58.5° | 180.0° |
| H3 | C3 | N1 | H5 | 61.5° | 56.0° |
| H3 | C3 | C4 | C5 | 9.5° | 55.1° |
| H3 | C3 | C4 | H6 | 129.5° | 175.0° |
| H3 | C3 | C4 | H7 | 110.5° | 65.0° |
| H3 | C3 | C1 | H26 | 66.4° | 60.0° |
| C5 | C4 | H6 | H7 | 118.6° | 120.0° |
| C4 | C5 | C6 | C7 | 124.1° | 120.0° |
| C4 | C5 | C6 | H8 | 115.6° | 120.1° |
| C4 | C5 | C7 | H8 | 115.6° | 120.0° |
| C4 | C5 | C6 | H9 | 180.0° | 60.0° |
| C4 | C5 | C6 | H10 | 60.0° | 179.9° |
| C4 | C5 | C6 | H11 | 60.0° | 60.0° |
| C4 | C5 | C7 | H12 | 180.0° | 180.0° |
| C4 | C5 | C7 | H13 | 60.0° | 60.0° |
| C4 | C5 | C7 | H14 | 60.0° | 60.0° |
| H6 | C4 | C5 | C6 | 176.0° | 55.0° |
| H6 | C4 | C5 | C7 | 64.0° | 174.9° |
| H6 | C4 | C5 | H8 | 56.0° | 65.1° |
| H7 | C4 | C5 | C6 | 64.0° | 65.0° |
| H7 | C4 | C5 | C7 | 56.0° | 55.0° |
| H7 | C4 | C5 | H8 | 176.0° | 175.0° |
| C6 | C5 | C7 | H8 | 120.3° | 120.0° |
| C5 | C6 | H9 | H10 | 120.0° | 120.0° |
| C5 | C6 | H9 | H11 | 120.0° | 120.0° |
| C5 | C6 | H10 | H11 | 120.0° | 120.0° |
| C6 | C5 | C7 | H12 | 55.9° | 60.0° |
| C6 | C5 | C7 | H13 | 175.9° | 60.0° |
| C6 | C5 | C7 | H14 | 64.1° | 180.0° |
| C7 | C5 | C6 | H9 | 55.9° | 60.0° |
| C7 | C5 | C6 | H10 | 64.1° | 60.0° |
| C7 | C5 | C6 | H11 | 175.9° | 180.0° |
| C5 | C7 | H12 | H13 | 120.0° | 120.1° |
| C5 | C7 | H12 | H14 | 120.0° | 119.9° |
| C5 | C7 | H13 | H14 | 120.0° | 120.0° |
| H8 | C5 | C6 | H9 | 64.4° | 179.9° |
| H8 | C5 | C6 | H10 | 175.6° | 60.0° |
| H8 | C5 | C6 | H11 | 55.5° | 60.0° |
| H8 | C5 | C7 | H12 | 64.4° | 60.0° |
| H8 | C5 | C7 | H13 | 55.6° | 179.9° |
| H8 | C5 | C7 | H14 | 175.6° | 60.0° |
| H9 | C6 | H10 | H11 | 119.9° | 120.0° |
| H12 | C7 | H13 | H14 | 120.0° | 120.0° |
| N2 | C8 | C | C10 | 118.7° | 120.1° |
| N2 | C8 | C | H16 | 119.1° | 120.0° |
| N2 | C8 | C10 | H16 | 119.1° | 120.0° |
| N2 | C8 | C | O | 68.2° | 0.0° |
| N2 | C8 | C | OXT | 112.0° | 180.0° |
| N2 | C8 | C10 | C11 | 170.7° | 180.0° |
| N2 | C8 | C10 | C12 | 69.2° | 60.0° |
| N2 | C8 | C10 | H17 | 50.7° | 60.0° |
| H15 | N2 | C8 | C | 132.0° | 151.0° |
| H15 | N2 | C8 | C10 | 113.3° | 31.0° |
| H15 | N2 | C8 | H16 | 9.3° | 89.0° |
| C | C8 | C10 | H16 | 122.5° | 120.0° |
| C8 | C | O | OXT | 179.8° | 180.0° |
| C | C8 | C10 | C11 | 52.3° | 60.0° |
| C | C8 | C10 | C12 | 172.4° | 180.0° |
| C | C8 | C10 | H17 | 67.7° | 60.0° |
| C8 | C | OXT | HXT | 179.8° | 180.0° |
| C10 | C8 | C | O | 50.5° | 120.0° |
| C10 | C8 | C | OXT | 129.3° | 60.0° |
| C8 | C10 | C11 | C12 | 124.2° | 120.0° |
| C8 | C10 | C11 | H17 | 115.5° | 120.0° |
| C8 | C10 | C12 | H17 | 115.5° | 120.0° |
| C8 | C10 | C11 | H18 | 180.0° | 60.0° |
| C8 | C10 | C11 | H19 | 60.0° | 180.0° |
| C8 | C10 | C11 | H20 | 60.0° | 60.0° |
| C8 | C10 | C12 | H21 | 180.0° | 60.0° |
| C8 | C10 | C12 | H22 | 60.0° | 60.0° |
| C8 | C10 | C12 | H23 | 60.0° | 180.0° |
| H16 | C8 | C | O | 172.7° | 120.0° |
| H16 | C8 | C | OXT | 7.1° | 60.0° |
| H16 | C8 | C10 | C11 | 70.2° | 60.0° |
| H16 | C8 | C10 | C12 | 49.9° | 60.0° |
| H16 | C8 | C10 | H17 | 169.8° | 180.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C11 | C10 | C12 | H17 | 120.4° | 120.0° |
| C10 | C11 | H18 | H19 | 120.0° | 120.0° |
| C10 | C11 | H18 | H20 | 120.0° | 120.0° |
| C10 | C11 | H19 | H20 | 120.0° | 120.1° |
| C11 | C10 | C12 | H21 | 55.9° | 60.0° |
| C11 | C10 | C12 | H22 | 64.1° | 180.0° |
| C11 | C10 | C12 | H23 | 175.9° | 60.0° |
| C12 | C10 | C11 | H18 | 55.8° | 60.0° |
| C12 | C10 | C11 | H19 | 175.8° | 60.0° |
| C12 | C10 | C11 | H20 | 64.2° | 180.0° |
| C10 | C12 | H21 | H22 | 120.0° | 120.0° |
| C10 | C12 | H21 | H23 | 120.0° | 120.0° |
| C10 | C12 | H22 | H23 | 120.0° | 120.0° |
| H17 | C10 | C11 | H18 | 64.5° | 180.0° |
| H17 | C10 | C11 | H19 | 55.5° | 60.0° |
| H17 | C10 | C11 | H20 | 175.5° | 60.0° |
| H17 | C10 | C12 | H21 | 64.5° | 180.0° |
| H17 | C10 | C12 | H22 | 175.5° | 60.0° |
| H17 | C10 | C12 | H23 | 55.5° | 60.0° |
| H18 | C11 | H19 | H20 | 120.0° | 119.9° |
| H21 | C12 | H22 | H23 | 120.0° | 120.0° |
| H25 | O1 | C1 | H26 | 63.6° | 180.0° |
