I5G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C18 | sing | 1.74Å | 1.73Å | |
| N3 | C16 | trip | 1.14Å | 1.16Å | |
| CL1 | C1 | sing | 1.74Å | 1.71Å | |
| N1 | C1 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.43Å | 1.45Å | |
| C1 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
| C2 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C4 | sing | 1.42Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
| C6 | C23 | sing | 1.37Å | 1.42Å | Aromatic |
| C4 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | O2 | sing | 1.43Å | 1.43Å | |
| C23 | O2 | sing | 1.36Å | 1.38Å | |
| C23 | C21 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.48Å | 1.49Å | |
| O1 | C20 | doub | 1.22Å | 1.24Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | N4 | sing | 1.35Å | 1.33Å | |
| C12 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C19 | sing | 1.51Å | 1.50Å | |
| N4 | C19 | sing | 1.46Å | 1.44Å | |
| C19 | C8 | sing | 1.53Å | 1.57Å | |
| C9 | C8 | sing | 1.54Å | 1.55Å | |
| C9 | C11 | sing | 1.54Å | 1.53Å | |
| C8 | N2 | sing | 1.49Å | 1.48Å | |
| N2 | C10 | sing | 1.49Å | 1.46Å | |
| C11 | C10 | sing | 1.54Å | 1.52Å | |
| C11 | O3 | sing | 1.43Å | 1.42Å | |
| C22 | H1 | sing | 1.09Å | 1.10Å | |
| C22 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 1.01Å | 1.00Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C18 | C17 | 123.2° | 120.1° |
| CL2 | C18 | C13 | 115.7° | 120.1° |
| N3 | C16 | C17 | 176.5° | 180.0° |
| CL1 | C1 | N1 | 116.8° | 120.0° |
| CL1 | C1 | C2 | 118.8° | 120.1° |
| C1 | N1 | C3 | 117.7° | 122.8° |
| N1 | C1 | C2 | 124.4° | 119.9° |
| N1 | C3 | C5 | 122.5° | 121.9° |
| N1 | C3 | H7 | 118.8° | 119.1° |
| C16 | C17 | C18 | 122.9° | 120.2° |
| C16 | C17 | C15 | 117.3° | 120.2° |
| C1 | C2 | C6 | 121.4° | 121.8° |
| C1 | C2 | C4 | 117.0° | 118.5° |
| C3 | C5 | C4 | 119.0° | 118.7° |
| C3 | C5 | H6 | 120.5° | 120.6° |
| C5 | C3 | H7 | 118.7° | 119.1° |
| C6 | C2 | C4 | 121.6° | 119.7° |
| C2 | C6 | C23 | 119.0° | 119.9° |
| C2 | C6 | H4 | 120.5° | 120.1° |
| C2 | C4 | C5 | 119.4° | 118.2° |
| C2 | C4 | C7 | 120.5° | 119.8° |
| C17 | C18 | C13 | 121.0° | 119.8° |
| C18 | C17 | C15 | 119.7° | 119.7° |
| C18 | C13 | C12 | 118.3° | 120.1° |
| C18 | C13 | H21 | 120.8° | 119.9° |
| C5 | C4 | C7 | 120.1° | 122.0° |
| C4 | C5 | H6 | 120.5° | 120.7° |
| C6 | C23 | O2 | 120.7° | 119.6° |
| C6 | C23 | C21 | 118.5° | 120.7° |
| C23 | C6 | H4 | 120.5° | 120.0° |
| C4 | C7 | C21 | 119.8° | 119.4° |
| C4 | C7 | H5 | 120.1° | 120.3° |
| C17 | C15 | C14 | 119.3° | 119.9° |
| C17 | C15 | H20 | 120.3° | 120.0° |
| C22 | O2 | C23 | 123.0° | 117.0° |
| O2 | C22 | H1 | 109.5° | 109.5° |
| O2 | C22 | H2 | 109.5° | 109.4° |
| O2 | C22 | H3 | 109.5° | 109.4° |
| O2 | C23 | C21 | 120.8° | 119.6° |
| C23 | C21 | C7 | 120.6° | 120.5° |
| C23 | C21 | C20 | 128.0° | 119.7° |
| C7 | C21 | C20 | 111.2° | 119.8° |
| C21 | C7 | H5 | 120.1° | 120.3° |
| C13 | C12 | C14 | 121.4° | 120.3° |
| C13 | C12 | C19 | 121.1° | 119.8° |
| C12 | C13 | H21 | 120.9° | 119.9° |
| C21 | C20 | O1 | 119.4° | 120.0° |
| C21 | C20 | N4 | 117.5° | 120.0° |
| O1 | C20 | N4 | 122.8° | 120.0° |
| C15 | C14 | C12 | 120.1° | 120.2° |
| C15 | C14 | H19 | 120.0° | 119.9° |
| C14 | C15 | H20 | 120.3° | 120.1° |
| C20 | N4 | C19 | 122.6° | 120.0° |
| C20 | N4 | H8 | 118.7° | 120.0° |
| C14 | C12 | C19 | 117.3° | 119.9° |
| C12 | C14 | H19 | 119.9° | 119.9° |
| C12 | C19 | N4 | 116.1° | 109.5° |
| C12 | C19 | C8 | 105.3° | 109.5° |
| C12 | C19 | H9 | 108.2° | 109.4° |
| N4 | C19 | C8 | 110.7° | 109.5° |
| C19 | N4 | H8 | 118.7° | 120.0° |
| N4 | C19 | H9 | 108.9° | 109.5° |
| C19 | C8 | C9 | 116.4° | 110.4° |
| C19 | C8 | N2 | 113.2° | 110.4° |
| C8 | C19 | H9 | 107.4° | 109.5° |
| C19 | C8 | H10 | 106.9° | 110.4° |
| C8 | C9 | C11 | 102.0° | 105.1° |
| C9 | C8 | N2 | 104.9° | 104.6° |
| C9 | C8 | H10 | 107.1° | 110.5° |
| C8 | C9 | H17 | 111.3° | 110.3° |
| C8 | C9 | H18 | 111.3° | 110.3° |
| C9 | C11 | C10 | 104.8° | 105.0° |
| C9 | C11 | O3 | 111.5° | 110.3° |
| C9 | C11 | H15 | 110.3° | 110.4° |
| C11 | C9 | H17 | 111.3° | 110.3° |
| C11 | C9 | H18 | 111.3° | 110.3° |
| C8 | N2 | C10 | 110.0° | 104.2° |
| N2 | C8 | H10 | 108.0° | 110.4° |
| C8 | N2 | H11 | 109.4° | 111.0° |
| N2 | C10 | C11 | 106.2° | 104.6° |
| C10 | N2 | H11 | 109.3° | 111.0° |
| N2 | C10 | H13 | 110.3° | 110.4° |
| N2 | C10 | H14 | 110.3° | 110.4° |
| C10 | C11 | O3 | 107.6° | 110.3° |
| C11 | C10 | H13 | 110.3° | 110.4° |
| C11 | C10 | H14 | 110.3° | 110.5° |
| C10 | C11 | H15 | 110.4° | 110.3° |
| O3 | C11 | H15 | 111.9° | 110.3° |
| C11 | O3 | H16 | 109.5° | 114.0° |
| H1 | C22 | H2 | 109.5° | 109.5° |
| H1 | C22 | H3 | 109.5° | 109.5° |
| H2 | C22 | H3 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 110.3° |
| H17 | C9 | H18 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C18 | C17 | C16 | 0.5° | 0.0° |
| CL2 | C18 | C17 | C13 | 179.3° | 179.8° |
| CL2 | C18 | C17 | C15 | 179.2° | 180.0° |
| CL2 | C18 | C13 | C12 | 178.4° | 179.7° |
| CL2 | C18 | C13 | H21 | 1.6° | 0.2° |
| N3 | C16 | C17 | C18 | 14.1° | 36.8° |
| N3 | C16 | C17 | C15 | 164.7° | 143.1° |
| CL1 | C1 | N1 | C2 | 179.9° | 179.9° |
| CL1 | C1 | N1 | C3 | 178.6° | 180.0° |
| CL1 | C1 | C2 | C6 | 0.1° | 0.1° |
| CL1 | C1 | C2 | C4 | 177.8° | 180.0° |
| C1 | N1 | C3 | C5 | 0.5° | 0.1° |
| N1 | C1 | C2 | C6 | 180.0° | 180.0° |
| N1 | C1 | C2 | C4 | 2.1° | 0.0° |
| C1 | N1 | C3 | H7 | 179.5° | 180.0° |
| C3 | N1 | C1 | C2 | 1.3° | 0.1° |
| N1 | C3 | C5 | H7 | 180.0° | 179.9° |
| N1 | C3 | C5 | C4 | 0.6° | 0.1° |
| N1 | C3 | C5 | H6 | 179.4° | 180.0° |
| C16 | C17 | C18 | C15 | 178.8° | 180.0° |
| C16 | C17 | C18 | C13 | 179.8° | 179.8° |
| C16 | C17 | C15 | C14 | 179.1° | 180.0° |
| C16 | C17 | C15 | H20 | 0.8° | 0.0° |
| C1 | C2 | C6 | C4 | 177.8° | 179.9° |
| C1 | C2 | C4 | C5 | 2.0° | 0.0° |
| C1 | C2 | C6 | C23 | 177.2° | 180.0° |
| C1 | C2 | C4 | C7 | 178.3° | 179.8° |
| C1 | C2 | C6 | H4 | 2.8° | 0.0° |
| C3 | C5 | C4 | C2 | 1.3° | 0.0° |
| C3 | C5 | C4 | H6 | 180.0° | 179.9° |
| C3 | C5 | C4 | C7 | 179.0° | 179.8° |
| C6 | C2 | C4 | C5 | 179.9° | 180.0° |
| C2 | C6 | C23 | H4 | 180.0° | 180.0° |
| C6 | C2 | C4 | C7 | 0.4° | 0.3° |
| C2 | C6 | C23 | O2 | 179.4° | 180.0° |
| C2 | C6 | C23 | C21 | 2.1° | 0.0° |
| C2 | C4 | C5 | C7 | 179.7° | 179.7° |
| C4 | C2 | C6 | C23 | 0.6° | 0.0° |
| C2 | C4 | C7 | C21 | 0.1° | 0.5° |
| C4 | C2 | C6 | H4 | 179.4° | 180.0° |
| C2 | C4 | C7 | H5 | 179.9° | 179.7° |
| C2 | C4 | C5 | H6 | 178.7° | 180.0° |
| C17 | C18 | C13 | C12 | 0.9° | 0.5° |
| C18 | C17 | C15 | C14 | 2.1° | 0.0° |
| C18 | C17 | C15 | H20 | 178.0° | 180.0° |
| C17 | C18 | C13 | H21 | 179.1° | 180.0° |
| C13 | C18 | C17 | C15 | 1.5° | 0.2° |
| C18 | C13 | C12 | H21 | 180.0° | 179.5° |
| C18 | C13 | C12 | C14 | 2.7° | 0.6° |
| C18 | C13 | C12 | C19 | 177.3° | 179.8° |
| C5 | C4 | C7 | C21 | 179.6° | 179.7° |
| C5 | C4 | C7 | H5 | 0.4° | 0.0° |
| C4 | C5 | C3 | H7 | 179.4° | 180.0° |
| C6 | C23 | O2 | C22 | 1.8° | 0.1° |
| C6 | C23 | O2 | C21 | 178.4° | 180.0° |
| C6 | C23 | C21 | C7 | 2.7° | 0.2° |
| C6 | C23 | C21 | C20 | 178.2° | 180.0° |
| C4 | C7 | C21 | C23 | 1.7° | 0.5° |
| C4 | C7 | C21 | H5 | 180.0° | 179.7° |
| C4 | C7 | C21 | C20 | 177.9° | 179.8° |
| C7 | C4 | C5 | H6 | 1.0° | 0.3° |
| C17 | C15 | C14 | H20 | 180.0° | 180.0° |
| C17 | C15 | C14 | C12 | 0.3° | 0.0° |
| C17 | C15 | C14 | H19 | 179.7° | 180.0° |
| C22 | O2 | C23 | C21 | 176.6° | 180.0° |
| O2 | C22 | H1 | H2 | 120.0° | 120.0° |
| O2 | C22 | H1 | H3 | 120.0° | 119.9° |
| O2 | C22 | H2 | H3 | 120.0° | 119.9° |
| O2 | C23 | C21 | C7 | 178.8° | 179.7° |
| O2 | C23 | C21 | C20 | 3.3° | 0.0° |
| C23 | O2 | C22 | H1 | 180.0° | 59.9° |
| C23 | O2 | C22 | H2 | 60.0° | 180.0° |
| C23 | O2 | C22 | H3 | 60.0° | 60.0° |
| O2 | C23 | C6 | H4 | 0.6° | 0.0° |
| C23 | C21 | C7 | C20 | 176.2° | 179.7° |
| C23 | C21 | C20 | O1 | 163.1° | 0.0° |
| C23 | C21 | C20 | N4 | 22.7° | 179.7° |
| C21 | C23 | C6 | H4 | 177.9° | 180.0° |
| C23 | C21 | C7 | H5 | 178.3° | 179.8° |
| C7 | C21 | C20 | O1 | 21.1° | 179.7° |
| C7 | C21 | C20 | N4 | 153.1° | 0.0° |
| C13 | C12 | C14 | C15 | 2.1° | 0.3° |
| C13 | C12 | C14 | C19 | 174.8° | 179.7° |
| C13 | C12 | C19 | N4 | 29.5° | 39.7° |
| C13 | C12 | C19 | C8 | 93.3° | 80.3° |
| C13 | C12 | C19 | H9 | 152.1° | 159.7° |
| C13 | C12 | C14 | H19 | 177.9° | 179.7° |
| C21 | C20 | O1 | N4 | 173.9° | 179.7° |
| C21 | C20 | N4 | C19 | 176.2° | 179.7° |
| C20 | C21 | C7 | H5 | 2.1° | 0.0° |
| C21 | C20 | N4 | H8 | 3.8° | 0.3° |
| O1 | C20 | N4 | C19 | 2.2° | 0.0° |
| O1 | C20 | N4 | H8 | 177.8° | 180.0° |
| C15 | C14 | C12 | H19 | 180.0° | 180.0° |
| C15 | C14 | C12 | C19 | 176.9° | 180.0° |
| C20 | N4 | C19 | C12 | 90.8° | 155.0° |
| C20 | N4 | C19 | H8 | 180.0° | 180.0° |
| C20 | N4 | C19 | C8 | 149.2° | 85.0° |
| C20 | N4 | C19 | H9 | 31.5° | 35.0° |
| C14 | C12 | C19 | N4 | 155.7° | 140.0° |
| C14 | C12 | C19 | C8 | 81.5° | 100.0° |
| C14 | C12 | C19 | H9 | 33.0° | 20.0° |
| C12 | C14 | C15 | H20 | 179.7° | 179.9° |
| C14 | C12 | C13 | H21 | 177.3° | 179.9° |
| C12 | C19 | N4 | C8 | 119.9° | 120.0° |
| C12 | C19 | N4 | H9 | 122.3° | 120.0° |
| C12 | C19 | C8 | H9 | 115.1° | 120.0° |
| C12 | C19 | C8 | C9 | 71.2° | 176.6° |
| C12 | C19 | C8 | N2 | 167.1° | 61.4° |
| C12 | C19 | N4 | H8 | 89.2° | 25.0° |
| C12 | C19 | C8 | H10 | 48.4° | 60.9° |
| C19 | C12 | C14 | H19 | 3.0° | 0.0° |
| C19 | C12 | C13 | H21 | 2.7° | 0.2° |
| N4 | C19 | C8 | H9 | 118.7° | 120.0° |
| N4 | C19 | C8 | C9 | 55.0° | 63.3° |
| N4 | C19 | C8 | N2 | 66.6° | 178.5° |
| N4 | C19 | C8 | H10 | 174.7° | 59.2° |
| C19 | C8 | C9 | N2 | 125.9° | 118.8° |
| C19 | C8 | C9 | H10 | 119.5° | 122.4° |
| C19 | C8 | C9 | C11 | 157.6° | 142.6° |
| C19 | C8 | N2 | H10 | 118.1° | 122.3° |
| C19 | C8 | N2 | C10 | 145.6° | 158.3° |
| C8 | C19 | N4 | H8 | 30.8° | 95.0° |
| C19 | C8 | N2 | H11 | 25.5° | 38.7° |
| C19 | C8 | C9 | H17 | 83.7° | 98.5° |
| C19 | C8 | C9 | H18 | 38.8° | 23.7° |
| C8 | C9 | C11 | H17 | 118.8° | 118.9° |
| C8 | C9 | C11 | H18 | 118.8° | 118.9° |
| C9 | C8 | N2 | H10 | 114.0° | 118.9° |
| C9 | C8 | N2 | C10 | 17.7° | 39.5° |
| C8 | C9 | C11 | C10 | 34.1° | 0.0° |
| C8 | C9 | C11 | O3 | 82.1° | 118.9° |
| C9 | C8 | C19 | H9 | 173.7° | 56.6° |
| C9 | C8 | N2 | H11 | 102.4° | 80.1° |
| C8 | C9 | C11 | H15 | 152.9° | 118.9° |
| C8 | C9 | H17 | H18 | 123.5° | 122.2° |
| C11 | C9 | C8 | N2 | 31.6° | 23.8° |
| C9 | C11 | C10 | N2 | 24.3° | 23.9° |
| C9 | C11 | C10 | O3 | 118.8° | 118.9° |
| C9 | C11 | C10 | H15 | 118.8° | 119.0° |
| C9 | C11 | O3 | H15 | 124.1° | 122.3° |
| C11 | C9 | C8 | H10 | 82.9° | 95.0° |
| C9 | C11 | C10 | H13 | 95.2° | 142.6° |
| C9 | C11 | C10 | H14 | 143.8° | 95.0° |
| C9 | C11 | O3 | H16 | 180.0° | 177.1° |
| C11 | C9 | H17 | H18 | 123.5° | 122.2° |
| C8 | N2 | C10 | H11 | 120.1° | 119.6° |
| C8 | N2 | C10 | C11 | 4.0° | 39.5° |
| N2 | C8 | C19 | H9 | 52.1° | 58.5° |
| C8 | N2 | C10 | H13 | 115.5° | 158.3° |
| C8 | N2 | C10 | H14 | 123.5° | 79.4° |
| N2 | C8 | C9 | H17 | 150.4° | 142.8° |
| N2 | C8 | C9 | H18 | 87.2° | 95.0° |
| N2 | C10 | C11 | H13 | 119.5° | 118.8° |
| N2 | C10 | C11 | H14 | 119.5° | 118.9° |
| N2 | C10 | C11 | O3 | 94.5° | 142.8° |
| C10 | N2 | C8 | H10 | 96.3° | 79.4° |
| N2 | C10 | H13 | H14 | 121.5° | 122.3° |
| N2 | C10 | C11 | H15 | 143.1° | 95.1° |
| C10 | C11 | O3 | H15 | 121.5° | 122.1° |
| C11 | C10 | N2 | H11 | 124.1° | 80.1° |
| C11 | C10 | H13 | H14 | 121.5° | 122.5° |
| C10 | C11 | O3 | H16 | 65.6° | 61.5° |
| C10 | C11 | C9 | H17 | 152.9° | 118.9° |
| C10 | C11 | C9 | H18 | 84.7° | 118.9° |
| O3 | C11 | C10 | H13 | 146.1° | 98.5° |
| O3 | C11 | C10 | H14 | 25.0° | 23.9° |
| O3 | C11 | C9 | H17 | 36.7° | 0.0° |
| O3 | C11 | C9 | H18 | 159.1° | 122.2° |
| H1 | C22 | H2 | H3 | 120.0° | 120.1° |
| H6 | C5 | C3 | H7 | 0.5° | 0.0° |
| H8 | N4 | C19 | H9 | 148.5° | 145.0° |
| H9 | C19 | C8 | H10 | 66.7° | 179.1° |
| H10 | C8 | N2 | H11 | 143.6° | 161.0° |
| H10 | C8 | C9 | H17 | 35.8° | 23.9° |
| H10 | C8 | C9 | H18 | 158.3° | 146.1° |
| H11 | N2 | C10 | H13 | 4.6° | 38.7° |
| H11 | N2 | C10 | H14 | 116.4° | 161.0° |
| H13 | C10 | C11 | H15 | 23.6° | 23.6° |
| H14 | C10 | C11 | H15 | 97.4° | 146.0° |
| H15 | C11 | O3 | H16 | 55.9° | 60.6° |
| H15 | C11 | C9 | H17 | 88.3° | 122.2° |
| H15 | C11 | C9 | H18 | 34.1° | 0.0° |
| H19 | C14 | C15 | H20 | 0.3° | 0.0° |
