4GI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | O3 | sing | 1.45Å | 1.42Å | |
| O3 | C11 | sing | 1.34Å | 1.44Å | |
| O2 | C11 | doub | 1.21Å | 1.22Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | N | sing | 1.47Å | 1.46Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C1 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| N | C10 | sing | 1.47Å | 1.47Å | |
| N | S | sing | 1.66Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.60Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.41Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 42.59Å | |
| C15 | C16 | sing | 1.39Å | 0.00Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 0.00Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 0.00Å | Aromatic |
| C18 | N19 | doub | 1.32Å | 0.00Å | Aromatic |
| N19 | C20 | sing | 1.32Å | 0.00Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 0.00Å | Aromatic |
| C16 | H21 | sing | 1.08Å | 0.00Å | |
| C17 | H22 | sing | 1.08Å | 0.00Å | |
| C18 | H23 | sing | 1.08Å | 0.00Å | |
| C20 | H25 | sing | 1.08Å | 0.00Å | |
| C2 | N1 | sing | 1.48Å | 45.97Å | |
| N1 | O4 | sing | 1.22Å | 0.00Å | |
| N1 | O5 | doub | 1.22Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 111.6° | 109.5° |
| C14 | C13 | H17 | 108.9° | 109.4° |
| C14 | C13 | H18 | 109.0° | 109.5° |
| C13 | C14 | H19 | 108.1° | 109.5° |
| C13 | C14 | H20 | 108.1° | 109.5° |
| C13 | C14 | C15 | 114.8° | 109.5° |
| C13 | C12 | O3 | 109.1° | 109.4° |
| C13 | C12 | H15 | 109.6° | 109.5° |
| C13 | C12 | H16 | 109.6° | 109.5° |
| C12 | C13 | H17 | 108.9° | 109.5° |
| C12 | C13 | H18 | 108.9° | 109.5° |
| C12 | O3 | C11 | 117.0° | 117.0° |
| O3 | C12 | H15 | 109.5° | 109.5° |
| O3 | C12 | H16 | 109.6° | 109.5° |
| O3 | C11 | O2 | 114.7° | 120.0° |
| O3 | C11 | C10 | 123.7° | 120.0° |
| O2 | C11 | C10 | 121.6° | 120.0° |
| C7 | C6 | N | 109.5° | 108.8° |
| C6 | C7 | C8 | 114.9° | 109.3° |
| C7 | C6 | H6 | 109.4° | 109.6° |
| C7 | C6 | H7 | 109.5° | 109.6° |
| C6 | C7 | H8 | 108.1° | 109.5° |
| C6 | C7 | H9 | 108.1° | 109.5° |
| C6 | N | C10 | 116.4° | 118.7° |
| C6 | N | S | 117.9° | 120.6° |
| N | C6 | H6 | 109.5° | 109.6° |
| N | C6 | H7 | 109.4° | 109.6° |
| C11 | C10 | N | 116.1° | 109.6° |
| C11 | C10 | C9 | 104.4° | 109.3° |
| C11 | C10 | H14 | 109.8° | 109.7° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C2 | C1 | C | 120.4° | 120.0° |
| C2 | C1 | H2 | 119.8° | 120.0° |
| C1 | C2 | N1 | 91.0° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C2 | C3 | H4 | 119.6° | 120.0° |
| C3 | C2 | N1 | 100.8° | 120.0° |
| C7 | C8 | C9 | 112.2° | 109.5° |
| C8 | C7 | H8 | 108.1° | 109.5° |
| C8 | C7 | H9 | 108.1° | 109.5° |
| C7 | C8 | H10 | 108.8° | 109.5° |
| C7 | C8 | H11 | 108.8° | 109.4° |
| C1 | C | C5 | 119.7° | 120.0° |
| C1 | C | H1 | 120.2° | 120.0° |
| C | C1 | H2 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.2° | 120.0° |
| C3 | C4 | S | 121.1° | 120.0° |
| C4 | C3 | H4 | 119.7° | 120.0° |
| C8 | C9 | C10 | 109.5° | 109.3° |
| C9 | C8 | H10 | 108.8° | 109.5° |
| C9 | C8 | H11 | 108.8° | 109.4° |
| C8 | C9 | H12 | 109.5° | 109.5° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| C10 | N | S | 124.0° | 120.6° |
| N | C10 | C9 | 106.0° | 108.8° |
| N | C10 | H14 | 110.4° | 109.6° |
| N | S | C4 | 113.3° | 107.2° |
| N | S | O | 110.5° | 106.4° |
| N | S | O1 | 111.4° | 106.4° |
| C10 | C9 | H12 | 109.5° | 109.5° |
| C10 | C9 | H13 | 109.5° | 109.6° |
| C9 | C10 | H14 | 109.8° | 109.8° |
| C | C5 | C4 | 120.4° | 120.0° |
| C5 | C | H1 | 120.1° | 120.0° |
| C | C5 | H5 | 119.8° | 120.0° |
| C5 | C4 | S | 119.7° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C4 | S | O | 107.3° | 106.4° |
| C4 | S | O1 | 104.5° | 106.4° |
| O | S | O1 | 109.6° | 123.2° |
| H6 | C6 | H7 | 109.5° | 109.7° |
| H8 | C7 | H9 | 109.5° | 109.6° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.4° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.4° | 109.4° |
| H19 | C14 | C15 | 108.1° | 109.5° |
| H20 | C14 | C15 | 108.1° | 109.5° |
| C14 | C15 | C16 | 90.0° | 120.4° |
| C14 | C15 | C20 | 90.0° | 120.4° |
| C15 | C16 | C17 | 90.0° | 118.4° |
| C16 | C15 | C20 | 90.0° | 119.2° |
| C15 | C16 | H21 | 90.0° | 120.8° |
| C16 | C17 | C18 | 90.0° | 119.2° |
| C17 | C16 | H21 | 90.0° | 120.8° |
| C16 | C17 | H22 | 90.0° | 120.4° |
| C17 | C18 | N19 | 90.0° | 120.8° |
| C18 | C17 | H22 | 90.0° | 120.4° |
| C17 | C18 | H23 | 90.0° | 119.6° |
| C18 | N19 | C20 | 90.0° | 121.7° |
| N19 | C18 | H23 | 90.0° | 119.6° |
| N19 | C20 | C15 | 90.0° | 120.8° |
| N19 | C20 | H25 | 90.0° | 119.6° |
| C15 | C20 | H25 | 90.0° | 119.6° |
| C2 | N1 | O4 | 90.0° | 120.0° |
| C2 | N1 | O5 | 90.0° | 120.0° |
| O4 | N1 | O5 | 90.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H17 | 120.3° | 120.0° |
| C14 | C13 | C12 | H18 | 120.3° | 120.0° |
| C14 | C13 | C12 | O3 | 121.5° | 180.0° |
| C14 | C13 | C12 | H15 | 1.5° | 60.0° |
| C14 | C13 | C12 | H16 | 118.6° | 60.0° |
| C14 | C13 | H17 | H18 | 119.1° | 120.0° |
| C13 | C14 | H19 | H20 | 117.6° | 120.0° |
| C13 | C14 | H19 | C15 | 124.9° | 120.0° |
| C13 | C14 | H20 | C15 | 124.9° | 120.0° |
| C13 | C14 | C15 | C16 | 90.0° | 90.0° |
| C13 | C14 | C15 | C20 | 90.0° | 90.3° |
| C13 | C12 | O3 | H15 | 120.0° | 120.0° |
| C13 | C12 | O3 | H16 | 120.0° | 120.0° |
| C13 | C12 | O3 | C11 | 68.8° | 180.0° |
| C13 | C12 | H15 | H16 | 120.2° | 120.0° |
| C12 | C13 | H17 | H18 | 119.0° | 120.0° |
| C12 | C13 | C14 | H19 | 21.3° | 60.0° |
| C12 | C13 | C14 | H20 | 97.1° | 60.0° |
| C12 | C13 | C14 | C15 | 142.1° | 180.0° |
| C12 | O3 | C11 | O2 | 22.5° | 0.0° |
| C12 | O3 | C11 | C10 | 157.8° | 180.0° |
| O3 | C12 | H15 | H16 | 120.1° | 120.0° |
| O3 | C12 | C13 | H17 | 118.2° | 60.0° |
| O3 | C12 | C13 | H18 | 1.1° | 60.0° |
| O3 | C11 | O2 | C10 | 179.7° | 180.0° |
| O3 | C11 | C10 | N | 73.3° | 117.4° |
| O3 | C11 | C10 | C9 | 170.4° | 123.5° |
| O3 | C11 | C10 | H14 | 52.8° | 3.0° |
| C11 | O3 | C12 | H15 | 51.2° | 60.0° |
| C11 | O3 | C12 | H16 | 171.3° | 60.0° |
| O2 | C11 | C10 | N | 107.1° | 62.7° |
| O2 | C11 | C10 | C9 | 9.2° | 56.5° |
| O2 | C11 | C10 | H14 | 126.9° | 177.0° |
| C7 | C6 | N | H6 | 120.0° | 119.8° |
| C7 | C6 | N | H7 | 120.0° | 119.8° |
| C6 | C7 | C8 | H8 | 120.8° | 119.9° |
| C6 | C7 | C8 | H9 | 120.8° | 120.0° |
| C6 | C7 | C8 | C9 | 45.0° | 61.4° |
| C7 | C6 | N | C10 | 54.7° | 53.7° |
| C7 | C6 | N | S | 111.1° | 126.1° |
| C7 | C6 | H6 | H7 | 120.0° | 120.4° |
| C6 | C7 | H8 | H9 | 117.5° | 120.1° |
| C6 | C7 | C8 | H10 | 165.4° | 58.7° |
| C6 | C7 | C8 | H11 | 75.4° | 178.6° |
| C6 | N | C10 | C11 | 50.3° | 173.1° |
| N | C6 | C7 | C8 | 42.6° | 54.7° |
| C6 | N | C10 | S | 164.8° | 179.8° |
| C6 | N | C10 | C9 | 65.1° | 53.7° |
| C6 | N | S | C4 | 90.3° | 86.9° |
| C6 | N | S | O | 30.2° | 26.7° |
| C6 | N | S | O1 | 152.3° | 159.6° |
| N | C6 | H6 | H7 | 120.0° | 120.3° |
| N | C6 | C7 | H8 | 78.2° | 174.6° |
| N | C6 | C7 | H9 | 163.4° | 65.3° |
| C6 | N | C10 | H14 | 176.1° | 66.4° |
| C11 | C10 | C9 | C8 | 61.4° | 174.3° |
| C11 | C10 | N | C9 | 115.4° | 119.5° |
| C11 | C10 | N | H14 | 125.8° | 120.4° |
| C11 | C10 | N | S | 144.9° | 6.6° |
| C11 | C10 | C9 | H14 | 117.7° | 120.4° |
| C11 | C10 | C9 | H12 | 178.6° | 65.8° |
| C11 | C10 | C9 | H13 | 58.5° | 54.4° |
| C1 | C2 | C3 | N1 | 97.3° | 179.9° |
| C2 | C1 | C | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C2 | C1 | C | C5 | 0.5° | 0.0° |
| C2 | C1 | C | H1 | 179.5° | 179.8° |
| C1 | C2 | C3 | H4 | 179.8° | 179.9° |
| C1 | C2 | N1 | O4 | 90.0° | 0.0° |
| C1 | C2 | N1 | O5 | 90.0° | 180.0° |
| C3 | C2 | C1 | C | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | S | 178.9° | 180.0° |
| C3 | C2 | C1 | H2 | 179.6° | 180.0° |
| C3 | C2 | N1 | O4 | 90.0° | 179.9° |
| C3 | C2 | N1 | O5 | 90.0° | 0.1° |
| C7 | C8 | C9 | H10 | 120.4° | 120.0° |
| C7 | C8 | C9 | H11 | 120.4° | 120.0° |
| C7 | C8 | C9 | C10 | 54.5° | 61.4° |
| C8 | C7 | C6 | H6 | 77.4° | 65.1° |
| C8 | C7 | C6 | H7 | 162.6° | 174.5° |
| C8 | C7 | H8 | H9 | 117.6° | 120.1° |
| C7 | C8 | H10 | H11 | 118.7° | 120.0° |
| C7 | C8 | C9 | H12 | 65.5° | 178.7° |
| C7 | C8 | C9 | H13 | 174.5° | 58.6° |
| C1 | C | C5 | H1 | 180.0° | 179.8° |
| C1 | C | C5 | C4 | 0.4° | 0.0° |
| C1 | C | C5 | H5 | 179.6° | 179.8° |
| C | C1 | C2 | N1 | 102.6° | 180.0° |
| C3 | C4 | S | N | 34.7° | 79.2° |
| C3 | C4 | C5 | C | 0.2° | 0.0° |
| C3 | C4 | C5 | S | 178.8° | 179.9° |
| C3 | C4 | S | O | 156.9° | 34.3° |
| C3 | C4 | S | O1 | 86.8° | 167.3° |
| C3 | C4 | C5 | H5 | 179.7° | 179.8° |
| C4 | C3 | C2 | N1 | 97.1° | 180.0° |
| C8 | C9 | C10 | N | 61.7° | 54.7° |
| C8 | C9 | C10 | H12 | 120.0° | 119.9° |
| C8 | C9 | C10 | H13 | 120.0° | 119.9° |
| C9 | C8 | C7 | H8 | 75.8° | 178.7° |
| C9 | C8 | C7 | H9 | 165.8° | 58.6° |
| C9 | C8 | H10 | H11 | 118.8° | 120.0° |
| C8 | C9 | H12 | H13 | 120.0° | 120.0° |
| C8 | C9 | C10 | H14 | 179.1° | 65.3° |
| N | C10 | C9 | H14 | 119.2° | 120.0° |
| C10 | N | S | C4 | 105.2° | 92.9° |
| C10 | N | S | O | 134.4° | 153.6° |
| C10 | N | S | O1 | 12.2° | 20.6° |
| C10 | N | C6 | H6 | 65.3° | 66.1° |
| C10 | N | C6 | H7 | 174.7° | 173.5° |
| N | C10 | C9 | H12 | 58.3° | 174.6° |
| N | C10 | C9 | H13 | 178.3° | 65.2° |
| S | N | C10 | C9 | 99.7° | 126.1° |
| N | S | C4 | C5 | 146.6° | 100.8° |
| N | S | C4 | O | 122.3° | 113.5° |
| N | S | C4 | O1 | 121.4° | 113.5° |
| N | S | O | O1 | 123.2° | 122.9° |
| S | N | C6 | H6 | 128.9° | 114.1° |
| S | N | C6 | H7 | 9.0° | 6.3° |
| S | N | C10 | H14 | 19.2° | 113.8° |
| C10 | C9 | C8 | H10 | 174.9° | 58.7° |
| C10 | C9 | C8 | H11 | 65.9° | 178.6° |
| C10 | C9 | H12 | H13 | 120.0° | 120.2° |
| C | C5 | C4 | H5 | 180.0° | 179.8° |
| C | C5 | C4 | S | 179.0° | 180.0° |
| C5 | C | C1 | H2 | 179.5° | 180.0° |
| C5 | C4 | S | O | 24.3° | 145.6° |
| C5 | C4 | S | O1 | 92.0° | 12.7° |
| C4 | C5 | C | H1 | 179.6° | 179.8° |
| C5 | C4 | C3 | H4 | 179.8° | 179.9° |
| C4 | S | O | O1 | 112.9° | 123.0° |
| S | C4 | C3 | H4 | 1.1° | 0.0° |
| S | C4 | C5 | H5 | 1.0° | 0.3° |
| H1 | C | C1 | H2 | 0.5° | 0.2° |
| H1 | C | C5 | H5 | 0.4° | 0.0° |
| H2 | C1 | C2 | N1 | 77.4° | 0.0° |
| H4 | C3 | C2 | N1 | 82.9° | 0.0° |
| H6 | C6 | C7 | H8 | 161.8° | 54.8° |
| H6 | C6 | C7 | H9 | 43.4° | 174.9° |
| H7 | C6 | C7 | H8 | 41.8° | 65.7° |
| H7 | C6 | C7 | H9 | 76.6° | 54.5° |
| H8 | C7 | C8 | H10 | 44.6° | 61.2° |
| H8 | C7 | C8 | H11 | 163.8° | 58.8° |
| H9 | C7 | C8 | H10 | 73.8° | 178.6° |
| H9 | C7 | C8 | H11 | 45.3° | 61.4° |
| H10 | C8 | C9 | H12 | 54.9° | 61.3° |
| H10 | C8 | C9 | H13 | 65.1° | 178.6° |
| H11 | C8 | C9 | H12 | 174.1° | 58.7° |
| H11 | C8 | C9 | H13 | 54.1° | 61.4° |
| H12 | C9 | C10 | H14 | 60.9° | 54.6° |
| H13 | C9 | C10 | H14 | 59.1° | 174.8° |
| H15 | C12 | C13 | H17 | 121.8° | 180.0° |
| H15 | C12 | C13 | H18 | 118.8° | 60.0° |
| H16 | C12 | C13 | H17 | 1.7° | 60.0° |
| H16 | C12 | C13 | H18 | 121.1° | 180.0° |
| H17 | C13 | C14 | H19 | 99.0° | 180.0° |
| H17 | C13 | C14 | H20 | 142.5° | 60.0° |
| H17 | C13 | C14 | C15 | 21.7° | 60.0° |
| H18 | C13 | C14 | H19 | 141.6° | 60.0° |
| H18 | C13 | C14 | H20 | 23.2° | 180.0° |
| H18 | C13 | C14 | C15 | 97.6° | 60.0° |
| H19 | C14 | H20 | C15 | 117.5° | 120.0° |
| H19 | C14 | C15 | C16 | 90.0° | 30.0° |
| H19 | C14 | C15 | C20 | 90.0° | 149.7° |
| H20 | C14 | C15 | C16 | 90.0° | 150.0° |
| H20 | C14 | C15 | C20 | 90.0° | 29.7° |
| C14 | C15 | C16 | C20 | 90.0° | 179.7° |
| C14 | C15 | C16 | C17 | 90.0° | 180.0° |
| C14 | C15 | C20 | N19 | 90.0° | 179.7° |
| C14 | C15 | C16 | H21 | 90.0° | 0.0° |
| C14 | C15 | C20 | H25 | 90.0° | 0.3° |
| C15 | C16 | C17 | H21 | 90.0° | 180.0° |
| C15 | C16 | C17 | C18 | 90.0° | 0.0° |
| C16 | C15 | C20 | N19 | 90.0° | 0.6° |
| C15 | C16 | C17 | H22 | 90.0° | 180.0° |
| C16 | C15 | C20 | H25 | 90.0° | 180.0° |
| C16 | C17 | C18 | H22 | 90.0° | 180.0° |
| C16 | C17 | C18 | N19 | 90.0° | 0.0° |
| C17 | C16 | C15 | C20 | 90.0° | 0.3° |
| C16 | C17 | C18 | H23 | 90.0° | 180.0° |
| C17 | C18 | N19 | H23 | 90.0° | 180.0° |
| C17 | C18 | N19 | C20 | 90.0° | 0.2° |
| C18 | C17 | C16 | H21 | 90.0° | 180.0° |
| C18 | N19 | C20 | C15 | 90.0° | 0.5° |
| N19 | C18 | C17 | H22 | 90.0° | 180.0° |
| C18 | N19 | C20 | H25 | 90.0° | 180.0° |
| N19 | C20 | C15 | H25 | 90.0° | 179.5° |
| C20 | N19 | C18 | H23 | 90.0° | 179.7° |
| C20 | C15 | C16 | H21 | 90.0° | 179.7° |
| H21 | C16 | C17 | H22 | 90.0° | 0.0° |
| H22 | C17 | C18 | H23 | 90.0° | 0.0° |
| C2 | N1 | O4 | O5 | 90.0° | 180.0° |
