GIU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.36Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| N08 | C07 | sing | 1.49Å | 1.63Å | |
| N08 | C09 | sing | 1.49Å | 1.31Å | |
| C15 | C16 | doub | 1.40Å | 1.44Å | Aromatic |
| C15 | N14 | sing | 1.31Å | 1.33Å | Aromatic |
| C19 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C11 | sing | 1.42Å | 1.35Å | Aromatic |
| C07 | C06 | sing | 1.54Å | 1.34Å | |
| C09 | C05 | sing | 1.54Å | 1.58Å | |
| N04 | C05 | sing | 1.46Å | 1.49Å | |
| N04 | S02 | sing | 1.66Å | 1.74Å | |
| N14 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C10 | S02 | sing | 1.76Å | 1.82Å | |
| C11 | C12 | doub | 1.41Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.54Å | 1.53Å | |
| C13 | C12 | sing | 1.36Å | 1.41Å | Aromatic |
| S02 | O01 | doub | 1.42Å | 1.46Å | |
| S02 | O03 | doub | 1.42Å | 1.45Å | |
| C05 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| N04 | H14 | sing | 0.97Å | 1.00Å | |
| N08 | H15 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 119.4° | 119.5° |
| C17 | C18 | C19 | 120.9° | 121.1° |
| C18 | C17 | H11 | 120.3° | 120.3° |
| C17 | C18 | H12 | 119.6° | 119.4° |
| C17 | C16 | C15 | 119.5° | 122.1° |
| C17 | C16 | C11 | 119.8° | 119.4° |
| C16 | C17 | H11 | 120.3° | 120.3° |
| C18 | C19 | C10 | 118.9° | 121.0° |
| C19 | C18 | H12 | 119.5° | 119.5° |
| C18 | C19 | H13 | 120.5° | 119.5° |
| C07 | N08 | C09 | 107.4° | 104.2° |
| N08 | C07 | C06 | 106.4° | 104.6° |
| N08 | C07 | H4 | 110.3° | 110.4° |
| N08 | C07 | H5 | 110.2° | 110.6° |
| C07 | N08 | H15 | 110.0° | 111.0° |
| N08 | C09 | C05 | 106.9° | 104.6° |
| N08 | C09 | H6 | 110.1° | 110.4° |
| N08 | C09 | H7 | 110.1° | 110.5° |
| C09 | N08 | H15 | 110.0° | 110.9° |
| C16 | C15 | N14 | 120.2° | 119.9° |
| C15 | C16 | C11 | 120.7° | 118.6° |
| C16 | C15 | H10 | 119.9° | 120.0° |
| C15 | N14 | C13 | 120.5° | 122.8° |
| N14 | C15 | H10 | 119.9° | 120.1° |
| C19 | C10 | C11 | 121.2° | 119.5° |
| C19 | C10 | S02 | 118.1° | 120.2° |
| C10 | C19 | H13 | 120.6° | 119.5° |
| C16 | C11 | C10 | 119.8° | 119.6° |
| C16 | C11 | C12 | 118.1° | 118.2° |
| C07 | C06 | C05 | 103.8° | 105.1° |
| C07 | C06 | H2 | 110.9° | 110.4° |
| C07 | C06 | H3 | 110.9° | 110.4° |
| C06 | C07 | H4 | 110.2° | 110.4° |
| C06 | C07 | H5 | 110.2° | 110.4° |
| C09 | C05 | N04 | 108.5° | 110.4° |
| C09 | C05 | C06 | 105.0° | 105.1° |
| C09 | C05 | H1 | 110.7° | 110.3° |
| C05 | C09 | H6 | 110.1° | 110.4° |
| C05 | C09 | H7 | 110.1° | 110.4° |
| C05 | N04 | S02 | 118.4° | 120.0° |
| N04 | C05 | C06 | 109.0° | 110.3° |
| N04 | C05 | H1 | 112.0° | 110.3° |
| C05 | N04 | H14 | 107.2° | 120.0° |
| N04 | S02 | C10 | 112.8° | 107.2° |
| N04 | S02 | O01 | 116.4° | 106.4° |
| N04 | S02 | O03 | 107.8° | 106.4° |
| S02 | N04 | H14 | 107.2° | 120.0° |
| N14 | C13 | C12 | 121.1° | 121.9° |
| N14 | C13 | H9 | 119.5° | 119.1° |
| C11 | C10 | S02 | 120.7° | 120.3° |
| C10 | C11 | C12 | 122.1° | 122.2° |
| C10 | S02 | O01 | 108.0° | 106.5° |
| C10 | S02 | O03 | 110.7° | 106.4° |
| C11 | C12 | C13 | 119.5° | 118.7° |
| C11 | C12 | H8 | 120.2° | 120.7° |
| C06 | C05 | H1 | 111.4° | 110.3° |
| C05 | C06 | H2 | 110.8° | 110.3° |
| C05 | C06 | H3 | 110.9° | 110.3° |
| C13 | C12 | H8 | 120.3° | 120.7° |
| C12 | C13 | H9 | 119.5° | 119.0° |
| O01 | S02 | O03 | 100.5° | 123.1° |
| H2 | C06 | H3 | 109.5° | 110.3° |
| H4 | C07 | H5 | 109.4° | 110.3° |
| H6 | C09 | H7 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H11 | 180.0° | 179.8° |
| C17 | C18 | C19 | H12 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 179.4° | 179.9° |
| C17 | C18 | C19 | C10 | 0.6° | 0.5° |
| C18 | C17 | C16 | C11 | 1.0° | 0.0° |
| C17 | C18 | C19 | H13 | 179.4° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.2° |
| C17 | C16 | C15 | C11 | 179.7° | 180.0° |
| C17 | C16 | C15 | N14 | 179.5° | 180.0° |
| C17 | C16 | C11 | C10 | 1.3° | 0.0° |
| C17 | C16 | C11 | C12 | 179.7° | 180.0° |
| C17 | C16 | C15 | H10 | 0.5° | 0.0° |
| C16 | C17 | C18 | H12 | 179.4° | 180.0° |
| C18 | C19 | C10 | H13 | 180.0° | 179.4° |
| C18 | C19 | C10 | C11 | 0.9° | 0.6° |
| C18 | C19 | C10 | S02 | 179.0° | 179.7° |
| C19 | C18 | C17 | H11 | 179.4° | 180.0° |
| C07 | N08 | C09 | H15 | 119.7° | 119.6° |
| N08 | C07 | C06 | H4 | 119.5° | 118.8° |
| N08 | C07 | C06 | H5 | 119.5° | 118.9° |
| C07 | N08 | C09 | C05 | 5.7° | 39.5° |
| N08 | C07 | C06 | C05 | 32.2° | 23.9° |
| N08 | C07 | C06 | H2 | 151.2° | 95.0° |
| N08 | C07 | C06 | H3 | 86.9° | 142.8° |
| N08 | C07 | H4 | H5 | 121.4° | 122.5° |
| C07 | N08 | C09 | H6 | 125.3° | 79.3° |
| C07 | N08 | C09 | H7 | 113.9° | 158.3° |
| C09 | N08 | C07 | C06 | 25.6° | 39.5° |
| N08 | C09 | C05 | H6 | 119.6° | 118.7° |
| N08 | C09 | C05 | H7 | 119.6° | 118.9° |
| N08 | C09 | C05 | N04 | 103.5° | 142.8° |
| N08 | C09 | C05 | C06 | 12.9° | 23.8° |
| N08 | C09 | C05 | H1 | 133.2° | 95.1° |
| C09 | N08 | C07 | H4 | 93.9° | 158.3° |
| C09 | N08 | C07 | H5 | 145.1° | 79.4° |
| N08 | C09 | H6 | H7 | 121.2° | 122.5° |
| C16 | C15 | N14 | H10 | 180.0° | 180.0° |
| C16 | C15 | N14 | C13 | 0.0° | 0.0° |
| C15 | C16 | C11 | C10 | 179.1° | 180.0° |
| C15 | C16 | C11 | C12 | 0.1° | 0.0° |
| C15 | C16 | C17 | H11 | 0.6° | 0.3° |
| N14 | C15 | C16 | C11 | 0.1° | 0.0° |
| C15 | N14 | C13 | C12 | 0.4° | 0.0° |
| C15 | N14 | C13 | H9 | 179.6° | 179.9° |
| C19 | C10 | C11 | C16 | 1.3° | 0.3° |
| C19 | C10 | S02 | N04 | 105.1° | 116.6° |
| C19 | C10 | C11 | S02 | 178.0° | 179.7° |
| C19 | C10 | C11 | C12 | 179.8° | 179.7° |
| C19 | C10 | S02 | O01 | 24.8° | 3.0° |
| C19 | C10 | S02 | O03 | 133.9° | 129.9° |
| C10 | C19 | C18 | H12 | 179.4° | 179.7° |
| C16 | C11 | C10 | C12 | 179.0° | 179.9° |
| C16 | C11 | C10 | S02 | 179.3° | 180.0° |
| C16 | C11 | C12 | C13 | 0.4° | 0.0° |
| C16 | C11 | C12 | H8 | 179.6° | 180.0° |
| C11 | C16 | C15 | H10 | 179.8° | 180.0° |
| C11 | C16 | C17 | H11 | 179.0° | 179.7° |
| C07 | C06 | C05 | C09 | 29.1° | 0.0° |
| C07 | C06 | C05 | N04 | 86.9° | 119.0° |
| C07 | C06 | C05 | H2 | 119.1° | 118.9° |
| C07 | C06 | C05 | H3 | 119.1° | 119.0° |
| C07 | C06 | C05 | H1 | 149.0° | 118.9° |
| C07 | C06 | H2 | H3 | 122.6° | 122.3° |
| C06 | C07 | H4 | H5 | 121.4° | 122.3° |
| C06 | C07 | N08 | H15 | 94.1° | 80.0° |
| C09 | C05 | N04 | C06 | 113.9° | 115.7° |
| C09 | C05 | N04 | H1 | 122.5° | 122.2° |
| C09 | C05 | N04 | S02 | 125.8° | 118.1° |
| C09 | C05 | C06 | H1 | 119.8° | 118.9° |
| C09 | C05 | C06 | H2 | 148.2° | 118.9° |
| C09 | C05 | C06 | H3 | 89.9° | 119.0° |
| C05 | C09 | H6 | H7 | 121.2° | 122.4° |
| C09 | C05 | N04 | H14 | 4.6° | 61.9° |
| C05 | C09 | N08 | H15 | 114.0° | 80.1° |
| C05 | N04 | S02 | H14 | 121.2° | 180.0° |
| C05 | N04 | S02 | C10 | 121.1° | 64.7° |
| N04 | C05 | C06 | H1 | 124.1° | 122.1° |
| C05 | N04 | S02 | O01 | 113.4° | 48.9° |
| C05 | N04 | S02 | O03 | 1.5° | 178.3° |
| N04 | C05 | C06 | H2 | 32.1° | 122.1° |
| N04 | C05 | C06 | H3 | 154.0° | 0.0° |
| N04 | C05 | C09 | H6 | 136.9° | 24.0° |
| N04 | C05 | C09 | H7 | 16.1° | 98.3° |
| N04 | S02 | C10 | C11 | 76.8° | 63.7° |
| N04 | S02 | C10 | O01 | 130.0° | 113.5° |
| N04 | S02 | C10 | O03 | 120.9° | 113.5° |
| S02 | N04 | C05 | C06 | 120.3° | 126.2° |
| N04 | S02 | O01 | O03 | 116.1° | 122.9° |
| S02 | N04 | C05 | H1 | 3.4° | 4.1° |
| N14 | C13 | C12 | C11 | 0.6° | 0.0° |
| N14 | C13 | C12 | H9 | 180.0° | 179.9° |
| N14 | C13 | C12 | H8 | 179.4° | 179.9° |
| C13 | N14 | C15 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 179.4° | 180.0° |
| C11 | C10 | S02 | O01 | 153.2° | 177.2° |
| C11 | C10 | S02 | O03 | 44.1° | 49.8° |
| C10 | C11 | C12 | H8 | 0.6° | 0.1° |
| C11 | C10 | C19 | H13 | 179.1° | 180.0° |
| S02 | C10 | C11 | C12 | 1.8° | 0.1° |
| C10 | S02 | O01 | O03 | 115.9° | 123.0° |
| S02 | C10 | C19 | H13 | 1.1° | 0.3° |
| C10 | S02 | N04 | H14 | 0.2° | 115.2° |
| C11 | C12 | C13 | H8 | 180.0° | 179.9° |
| C11 | C12 | C13 | H9 | 179.4° | 179.9° |
| C05 | C06 | H2 | H3 | 122.6° | 122.1° |
| C05 | C06 | C07 | H4 | 87.4° | 142.6° |
| C05 | C06 | C07 | H5 | 151.7° | 95.1° |
| C06 | C05 | C09 | H6 | 106.7° | 94.9° |
| C06 | C05 | C09 | H7 | 132.5° | 142.7° |
| C06 | C05 | N04 | H14 | 118.4° | 53.8° |
| O01 | S02 | N04 | H14 | 125.4° | 131.2° |
| O03 | S02 | N04 | H14 | 122.7° | 1.7° |
| H1 | C05 | C06 | H2 | 91.9° | 0.0° |
| H1 | C05 | C06 | H3 | 29.9° | 122.1° |
| H1 | C05 | C09 | H6 | 13.7° | 146.2° |
| H1 | C05 | C09 | H7 | 107.2° | 23.9° |
| H1 | C05 | N04 | H14 | 117.9° | 175.9° |
| H2 | C06 | C07 | H4 | 31.7° | 23.8° |
| H2 | C06 | C07 | H5 | 89.2° | 146.1° |
| H3 | C06 | C07 | H4 | 153.5° | 98.4° |
| H3 | C06 | C07 | H5 | 32.6° | 23.9° |
| H4 | C07 | N08 | H15 | 146.4° | 38.8° |
| H5 | C07 | N08 | H15 | 25.5° | 161.1° |
| H6 | C09 | N08 | H15 | 5.6° | 161.2° |
| H7 | C09 | N08 | H15 | 126.4° | 38.8° |
| H8 | C12 | C13 | H9 | 0.6° | 0.0° |
| H11 | C17 | C18 | H12 | 0.6° | 0.2° |
| H12 | C18 | C19 | H13 | 0.6° | 0.2° |
