1XG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.21Å | 1.23Å | |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| O3 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | O1 | doub | 1.21Å | 1.21Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C8 | C7 | doub | 1.31Å | 1.33Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.31Å | 1.33Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| O3 | H6 | sing | 0.97Å | 0.95Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | N1 | 123.8° | 120.0° |
| O2 | C1 | C2 | 120.0° | 120.0° |
| N1 | C1 | C2 | 116.1° | 120.0° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | 112.4° | 109.5° |
| C1 | C2 | H3 | 108.7° | 109.5° |
| C1 | C2 | H4 | 108.7° | 109.4° |
| C2 | C3 | O3 | 110.3° | 109.5° |
| C2 | C3 | C4 | 109.1° | 109.5° |
| C3 | C2 | H3 | 108.7° | 109.5° |
| C3 | C2 | H4 | 108.7° | 109.5° |
| C2 | C3 | H5 | 111.3° | 109.5° |
| O3 | C3 | C4 | 100.5° | 109.5° |
| O3 | C3 | H5 | 113.2° | 109.5° |
| C3 | O3 | H6 | 109.5° | 114.0° |
| C3 | C4 | C5 | 118.3° | 120.0° |
| C3 | C4 | O1 | 121.3° | 120.0° |
| C4 | C3 | H5 | 111.9° | 109.5° |
| C5 | C4 | O1 | 120.3° | 120.0° |
| C4 | C5 | C6 | 112.4° | 109.5° |
| C4 | C5 | H7 | 108.7° | 109.5° |
| C4 | C5 | H8 | 108.7° | 109.4° |
| C5 | C6 | C7 | 100.8° | 109.5° |
| C6 | C5 | H7 | 108.7° | 109.5° |
| C6 | C5 | H8 | 108.7° | 109.5° |
| C5 | C6 | H9 | 111.6° | 109.5° |
| C5 | C6 | H10 | 111.6° | 109.5° |
| C6 | C7 | C8 | 123.0° | 120.0° |
| C7 | C6 | H9 | 111.6° | 109.5° |
| C7 | C6 | H10 | 111.6° | 109.4° |
| C6 | C7 | H11 | 118.5° | 120.1° |
| C7 | C8 | C9 | 116.8° | 120.0° |
| C8 | C7 | H11 | 118.5° | 120.0° |
| C7 | C8 | H12 | 121.6° | 120.0° |
| C8 | C9 | C10 | 111.1° | 109.5° |
| C9 | C8 | H12 | 121.6° | 120.0° |
| C8 | C9 | H13 | 109.1° | 109.5° |
| C8 | C9 | H14 | 109.1° | 109.5° |
| C9 | C10 | C11 | 119.7° | 119.9° |
| C10 | C9 | H13 | 109.1° | 109.5° |
| C10 | C9 | H14 | 109.1° | 109.4° |
| C9 | C10 | H15 | 120.1° | 120.0° |
| C10 | C11 | C12 | 120.1° | 119.9° |
| C11 | C10 | H15 | 120.1° | 120.0° |
| C10 | C11 | H16 | 120.0° | 120.1° |
| C12 | C11 | H16 | 120.0° | 120.0° |
| C11 | C12 | H17 | 109.5° | 109.5° |
| C11 | C12 | H18 | 109.5° | 109.5° |
| C11 | C12 | H19 | 109.5° | 109.5° |
| H1 | N1 | H2 | 120.0° | 120.1° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H17 | C12 | H19 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | N1 | C2 | 178.3° | 179.7° |
| O2 | C1 | C2 | C3 | 74.3° | 0.3° |
| O2 | C1 | N1 | H1 | 0.0° | 179.7° |
| O2 | C1 | N1 | H2 | 180.0° | 0.3° |
| O2 | C1 | C2 | H3 | 165.3° | 120.3° |
| O2 | C1 | C2 | H4 | 46.2° | 119.7° |
| N1 | C1 | C2 | C3 | 107.4° | 180.0° |
| C1 | N1 | H1 | H2 | 180.0° | 180.0° |
| N1 | C1 | C2 | H3 | 13.0° | 60.0° |
| N1 | C1 | C2 | H4 | 132.2° | 60.0° |
| C1 | C2 | C3 | H3 | 120.4° | 120.0° |
| C1 | C2 | C3 | H4 | 120.4° | 120.0° |
| C1 | C2 | C3 | O3 | 54.8° | 65.0° |
| C1 | C2 | C3 | C4 | 164.3° | 175.0° |
| C2 | C1 | N1 | H1 | 178.2° | 0.0° |
| C2 | C1 | N1 | H2 | 1.7° | 180.0° |
| C1 | C2 | H3 | H4 | 118.6° | 120.0° |
| C1 | C2 | C3 | H5 | 71.6° | 55.0° |
| C2 | C3 | O3 | C4 | 115.1° | 120.0° |
| C2 | C3 | O3 | H5 | 125.4° | 120.0° |
| C2 | C3 | C4 | H5 | 123.7° | 120.0° |
| C2 | C3 | C4 | C5 | 155.9° | 80.0° |
| C2 | C3 | C4 | O1 | 26.5° | 100.0° |
| C3 | C2 | H3 | H4 | 118.6° | 120.0° |
| C2 | C3 | O3 | H6 | 88.8° | 60.0° |
| O3 | C3 | C4 | H5 | 120.4° | 120.0° |
| O3 | C3 | C4 | C5 | 88.2° | 160.0° |
| O3 | C3 | C4 | O1 | 89.4° | 20.0° |
| O3 | C3 | C2 | H3 | 65.6° | 55.0° |
| O3 | C3 | C2 | H4 | 175.3° | 175.0° |
| C3 | C4 | C5 | O1 | 177.6° | 180.0° |
| C3 | C4 | C5 | C6 | 133.7° | 180.0° |
| C4 | C3 | C2 | H3 | 43.9° | 65.0° |
| C4 | C3 | C2 | H4 | 75.3° | 55.0° |
| C4 | C3 | O3 | H6 | 26.2° | 60.0° |
| C3 | C4 | C5 | H7 | 105.9° | 60.0° |
| C3 | C4 | C5 | H8 | 13.3° | 60.0° |
| C4 | C5 | C6 | H7 | 120.4° | 120.1° |
| C4 | C5 | C6 | H8 | 120.4° | 119.9° |
| C4 | C5 | C6 | C7 | 133.8° | 180.0° |
| C5 | C4 | C3 | H5 | 32.2° | 40.0° |
| C4 | C5 | H7 | H8 | 118.7° | 120.0° |
| C4 | C5 | C6 | H9 | 107.6° | 60.0° |
| C4 | C5 | C6 | H10 | 15.2° | 60.1° |
| O1 | C4 | C5 | C6 | 43.9° | 0.1° |
| O1 | C4 | C3 | H5 | 150.2° | 140.0° |
| O1 | C4 | C5 | H7 | 76.5° | 120.0° |
| O1 | C4 | C5 | H8 | 164.4° | 120.0° |
| C5 | C6 | C7 | H9 | 118.6° | 120.0° |
| C5 | C6 | C7 | H10 | 118.6° | 120.0° |
| C5 | C6 | C7 | C8 | 68.0° | 125.0° |
| C6 | C5 | H7 | H8 | 118.7° | 120.0° |
| C5 | C6 | H9 | H10 | 124.1° | 120.0° |
| C5 | C6 | C7 | H11 | 112.0° | 55.0° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 177.2° | 180.0° |
| C7 | C6 | C5 | H7 | 13.4° | 59.9° |
| C7 | C6 | C5 | H8 | 105.8° | 60.1° |
| C7 | C6 | H9 | H10 | 124.0° | 120.0° |
| C6 | C7 | C8 | H12 | 2.8° | 0.1° |
| C7 | C8 | C9 | H12 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 15.8° | 125.0° |
| C8 | C7 | C6 | H9 | 50.6° | 5.0° |
| C8 | C7 | C6 | H10 | 173.4° | 115.0° |
| C7 | C8 | C9 | H13 | 104.5° | 115.0° |
| C7 | C8 | C9 | H14 | 136.0° | 5.0° |
| C8 | C9 | C10 | H13 | 120.2° | 120.0° |
| C8 | C9 | C10 | H14 | 120.2° | 120.0° |
| C8 | C9 | C10 | C11 | 137.3° | 125.0° |
| C9 | C8 | C7 | H11 | 2.8° | 0.0° |
| C8 | C9 | H13 | H14 | 119.3° | 120.0° |
| C8 | C9 | C10 | H15 | 42.7° | 55.0° |
| C9 | C10 | C11 | H15 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 179.6° | 180.0° |
| C10 | C9 | C8 | H12 | 164.3° | 55.0° |
| C10 | C9 | H13 | H14 | 119.3° | 120.0° |
| C9 | C10 | C11 | H16 | 0.4° | 0.0° |
| C10 | C11 | C12 | H16 | 180.0° | 180.0° |
| C11 | C10 | C9 | H13 | 17.1° | 5.0° |
| C11 | C10 | C9 | H14 | 102.5° | 115.0° |
| C10 | C11 | C12 | H17 | 180.0° | 60.0° |
| C10 | C11 | C12 | H18 | 60.0° | 60.1° |
| C10 | C11 | C12 | H19 | 60.0° | 180.0° |
| C12 | C11 | C10 | H15 | 0.4° | 0.0° |
| C11 | C12 | H17 | H18 | 120.0° | 120.0° |
| C11 | C12 | H17 | H19 | 120.0° | 120.0° |
| C11 | C12 | H18 | H19 | 120.0° | 120.0° |
| H3 | C2 | C3 | H5 | 167.9° | 175.0° |
| H4 | C2 | C3 | H5 | 48.8° | 65.0° |
| H5 | C3 | O3 | H6 | 145.8° | 180.0° |
| H7 | C5 | C6 | H9 | 131.9° | 180.0° |
| H7 | C5 | C6 | H10 | 105.2° | 60.0° |
| H8 | C5 | C6 | H9 | 12.8° | 60.0° |
| H8 | C5 | C6 | H10 | 135.6° | 180.0° |
| H9 | C6 | C7 | H11 | 129.4° | 175.0° |
| H10 | C6 | C7 | H11 | 6.6° | 65.0° |
| H11 | C7 | C8 | H12 | 177.2° | 180.0° |
| H12 | C8 | C9 | H13 | 75.5° | 65.0° |
| H12 | C8 | C9 | H14 | 44.0° | 175.0° |
| H13 | C9 | C10 | H15 | 162.9° | 175.0° |
| H14 | C9 | C10 | H15 | 77.5° | 65.0° |
| H15 | C10 | C11 | H16 | 179.6° | 180.0° |
| H16 | C11 | C12 | H17 | 0.0° | 120.0° |
| H16 | C11 | C12 | H18 | 120.0° | 119.9° |
| H16 | C11 | C12 | H19 | 120.0° | 0.0° |
| H17 | C12 | H18 | H19 | 120.0° | 120.0° |
