4SI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C21 | doub | 1.22Å | 1.19Å | |
| C21 | C20 | sing | 1.48Å | 1.52Å | |
| C21 | N22 | sing | 1.35Å | 1.45Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.51Å | 1.53Å | |
| C20 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | C24 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.52Å | |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| N04 | C03 | doub | 1.32Å | 1.31Å | Aromatic |
| N04 | C05 | sing | 1.33Å | 1.33Å | Aromatic |
| C03 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C28 | CL29 | sing | 1.74Å | 1.78Å | |
| C28 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| N06 | C05 | sing | 1.38Å | 1.43Å | |
| C05 | N07 | doub | 1.32Å | 1.32Å | Aromatic |
| C10 | C11 | sing | 1.43Å | 1.52Å | |
| C10 | C08 | doub | 1.41Å | 1.40Å | Aromatic |
| C11 | C12 | trip | 1.17Å | 1.18Å | |
| C12 | C13 | sing | 1.47Å | 1.52Å | |
| C13 | C30 | sing | 1.53Å | 1.53Å | |
| N07 | C08 | sing | 1.33Å | 1.31Å | Aromatic |
| C08 | N09 | sing | 1.38Å | 1.45Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| N06 | H17 | sing | 0.97Å | 1.00Å | |
| N06 | H18 | sing | 0.97Å | 1.00Å | |
| N09 | H19 | sing | 0.97Å | 1.00Å | |
| N09 | H20 | sing | 0.97Å | 1.00Å | |
| N22 | H21 | sing | 0.97Å | 1.00Å | |
| N22 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C21 | C20 | 117.9° | 120.1° |
| O23 | C21 | N22 | 121.3° | 119.9° |
| C20 | C21 | N22 | 120.8° | 120.0° |
| C21 | C20 | C19 | 119.5° | 120.0° |
| C21 | C20 | C24 | 119.0° | 120.0° |
| C21 | N22 | H21 | 120.0° | 120.0° |
| C21 | N22 | H22 | 120.0° | 120.0° |
| C01 | C02 | C03 | 110.7° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C01 | C02 | H5 | 109.2° | 109.4° |
| C01 | C02 | H6 | 109.2° | 109.5° |
| C02 | C03 | N04 | 118.9° | 120.4° |
| C02 | C03 | C10 | 122.0° | 120.5° |
| C03 | C02 | H5 | 109.2° | 109.5° |
| C03 | C02 | H6 | 109.2° | 109.5° |
| C19 | C20 | C24 | 121.5° | 119.9° |
| C20 | C19 | C18 | 119.4° | 120.0° |
| C20 | C19 | H9 | 120.3° | 120.0° |
| C20 | C24 | C25 | 119.1° | 120.0° |
| C20 | C24 | H10 | 120.4° | 120.0° |
| C19 | C18 | C17 | 119.1° | 120.0° |
| C19 | C18 | H8 | 120.4° | 120.0° |
| C18 | C19 | H9 | 120.3° | 120.0° |
| C24 | C25 | C17 | 119.6° | 120.1° |
| C25 | C24 | H10 | 120.5° | 120.0° |
| C24 | C25 | H11 | 120.2° | 120.0° |
| C27 | C26 | C16 | 120.3° | 119.9° |
| C26 | C27 | C28 | 119.2° | 120.1° |
| C27 | C26 | H12 | 119.9° | 120.0° |
| C26 | C27 | H13 | 120.4° | 119.9° |
| C26 | C16 | C17 | 119.0° | 120.2° |
| C26 | C16 | C15 | 120.9° | 119.8° |
| C16 | C26 | H12 | 119.8° | 120.1° |
| C18 | C17 | C25 | 121.3° | 120.0° |
| C18 | C17 | C16 | 120.4° | 119.9° |
| C17 | C18 | H8 | 120.5° | 120.0° |
| C25 | C17 | C16 | 118.3° | 120.0° |
| C17 | C25 | H11 | 120.2° | 120.0° |
| C27 | C28 | CL29 | 120.2° | 119.9° |
| C27 | C28 | C14 | 120.3° | 120.2° |
| C28 | C27 | H13 | 120.4° | 119.9° |
| C17 | C16 | C15 | 120.1° | 120.1° |
| C16 | C15 | C14 | 118.5° | 119.9° |
| C16 | C15 | H7 | 120.8° | 120.1° |
| C03 | N04 | C05 | 119.4° | 121.0° |
| N04 | C03 | C10 | 119.1° | 119.1° |
| N04 | C05 | N06 | 118.6° | 118.9° |
| N04 | C05 | N07 | 123.9° | 122.0° |
| C03 | C10 | C11 | 122.4° | 120.9° |
| C03 | C10 | C08 | 118.6° | 118.2° |
| CL29 | C28 | C14 | 119.5° | 119.9° |
| C28 | C14 | C15 | 120.9° | 120.1° |
| C28 | C14 | C13 | 119.9° | 119.9° |
| C15 | C14 | C13 | 119.3° | 120.0° |
| C14 | C15 | H7 | 120.7° | 120.0° |
| C14 | C13 | C12 | 110.2° | 109.5° |
| C14 | C13 | C30 | 111.7° | 109.5° |
| C14 | C13 | H1 | 109.3° | 109.5° |
| N06 | C05 | N07 | 117.4° | 119.1° |
| C05 | N06 | H17 | 109.5° | 119.9° |
| C05 | N06 | H18 | 109.5° | 120.0° |
| C05 | N07 | C08 | 119.4° | 120.8° |
| C11 | C10 | C08 | 119.0° | 120.9° |
| C10 | C11 | C12 | 175.2° | 179.9° |
| C10 | C08 | N07 | 119.5° | 118.9° |
| C10 | C08 | N09 | 122.1° | 120.6° |
| C11 | C12 | C13 | 175.9° | 179.9° |
| C12 | C13 | C30 | 107.2° | 109.5° |
| C12 | C13 | H1 | 109.2° | 109.5° |
| C30 | C13 | H1 | 109.2° | 109.5° |
| C13 | C30 | H14 | 109.5° | 109.5° |
| C13 | C30 | H15 | 109.4° | 109.5° |
| C13 | C30 | H16 | 109.5° | 109.5° |
| N07 | C08 | N09 | 118.4° | 120.6° |
| C08 | N09 | H19 | 109.5° | 119.9° |
| C08 | N09 | H20 | 109.4° | 120.0° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H5 | C02 | H6 | 109.5° | 109.5° |
| H14 | C30 | H15 | 109.4° | 109.5° |
| H14 | C30 | H16 | 109.5° | 109.4° |
| H15 | C30 | H16 | 109.5° | 109.5° |
| H17 | N06 | H18 | 109.5° | 120.1° |
| H19 | N09 | H20 | 109.5° | 120.1° |
| H21 | N22 | H22 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C21 | C20 | N22 | 178.8° | 179.9° |
| O23 | C21 | C20 | C19 | 125.1° | 0.1° |
| O23 | C21 | C20 | C24 | 53.9° | 179.9° |
| O23 | C21 | N22 | H21 | 0.0° | 180.0° |
| O23 | C21 | N22 | H22 | 180.0° | 0.1° |
| C21 | C20 | C19 | C24 | 179.0° | 180.0° |
| C21 | C20 | C19 | C18 | 179.3° | 180.0° |
| C21 | C20 | C24 | C25 | 179.3° | 179.7° |
| C21 | C20 | C19 | H9 | 0.6° | 0.0° |
| C21 | C20 | C24 | H10 | 0.7° | 0.0° |
| C20 | C21 | N22 | H21 | 178.8° | 0.1° |
| C20 | C21 | N22 | H22 | 1.2° | 180.0° |
| N22 | C21 | C20 | C19 | 53.7° | 179.9° |
| N22 | C21 | C20 | C24 | 127.3° | 0.1° |
| C21 | N22 | H21 | H22 | 180.0° | 179.9° |
| C01 | C02 | C03 | H5 | 120.2° | 120.0° |
| C01 | C02 | C03 | H6 | 120.2° | 120.0° |
| C01 | C02 | C03 | N04 | 72.1° | 90.0° |
| C01 | C02 | C03 | C10 | 108.1° | 90.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.1° |
| C01 | C02 | H5 | H6 | 119.5° | 120.0° |
| C02 | C03 | N04 | C10 | 179.8° | 179.9° |
| C02 | C03 | N04 | C05 | 179.9° | 180.0° |
| C02 | C03 | C10 | C11 | 0.2° | 0.1° |
| C02 | C03 | C10 | C08 | 179.4° | 179.7° |
| C03 | C02 | C01 | H2 | 180.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 180.0° |
| C03 | C02 | C01 | H4 | 60.0° | 60.0° |
| C03 | C02 | H5 | H6 | 119.4° | 120.1° |
| C20 | C19 | C18 | H9 | 180.0° | 180.0° |
| C19 | C20 | C24 | C25 | 0.3° | 0.3° |
| C20 | C19 | C18 | C17 | 0.3° | 0.0° |
| C20 | C19 | C18 | H8 | 179.6° | 179.9° |
| C19 | C20 | C24 | H10 | 179.7° | 180.0° |
| C24 | C20 | C19 | C18 | 0.4° | 0.0° |
| C20 | C24 | C25 | H10 | 180.0° | 179.7° |
| C20 | C24 | C25 | C17 | 0.5° | 0.5° |
| C24 | C20 | C19 | H9 | 179.6° | 180.0° |
| C20 | C24 | C25 | H11 | 179.5° | 180.0° |
| C19 | C18 | C17 | H8 | 180.0° | 179.9° |
| C19 | C18 | C17 | C25 | 1.2° | 0.3° |
| C19 | C18 | C17 | C16 | 178.8° | 180.0° |
| C24 | C25 | C17 | C18 | 1.2° | 0.5° |
| C24 | C25 | C17 | H11 | 180.0° | 179.5° |
| C24 | C25 | C17 | C16 | 178.9° | 179.7° |
| C27 | C26 | C16 | H12 | 180.0° | 179.7° |
| C26 | C27 | C28 | H13 | 180.0° | 179.8° |
| C27 | C26 | C16 | C17 | 179.0° | 180.0° |
| C27 | C26 | C16 | C15 | 1.4° | 0.0° |
| C26 | C27 | C28 | CL29 | 180.0° | 180.0° |
| C26 | C27 | C28 | C14 | 0.5° | 0.5° |
| C26 | C16 | C17 | C18 | 36.7° | 0.0° |
| C26 | C16 | C17 | C25 | 140.9° | 179.8° |
| C16 | C26 | C27 | C28 | 1.0° | 0.3° |
| C26 | C16 | C17 | C15 | 177.6° | 180.0° |
| C26 | C16 | C15 | C14 | 1.2° | 0.0° |
| C26 | C16 | C15 | H7 | 178.8° | 180.0° |
| C16 | C26 | C27 | H13 | 179.0° | 180.0° |
| C18 | C17 | C25 | C16 | 177.7° | 179.7° |
| C18 | C17 | C16 | C15 | 145.6° | 180.0° |
| C17 | C18 | C19 | H9 | 179.7° | 180.0° |
| C18 | C17 | C25 | H11 | 178.7° | 180.0° |
| C25 | C17 | C16 | C15 | 36.7° | 0.3° |
| C25 | C17 | C18 | H8 | 178.8° | 179.8° |
| C17 | C25 | C24 | H10 | 179.5° | 179.7° |
| C27 | C28 | CL29 | C14 | 179.5° | 179.5° |
| C27 | C28 | C14 | C15 | 0.3° | 0.5° |
| C27 | C28 | C14 | C13 | 179.8° | 179.7° |
| C28 | C27 | C26 | H12 | 179.0° | 180.0° |
| C17 | C16 | C15 | C14 | 178.7° | 180.0° |
| C17 | C16 | C15 | H7 | 1.3° | 0.1° |
| C16 | C17 | C18 | H8 | 1.2° | 0.0° |
| C16 | C17 | C25 | H11 | 1.1° | 0.2° |
| C17 | C16 | C26 | H12 | 1.0° | 0.3° |
| C16 | C15 | C14 | C28 | 0.7° | 0.3° |
| C16 | C15 | C14 | H7 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 179.5° | 180.0° |
| C15 | C16 | C26 | H12 | 178.6° | 179.8° |
| C03 | N04 | C05 | N06 | 179.4° | 180.0° |
| C03 | N04 | C05 | N07 | 1.0° | 0.2° |
| N04 | C03 | C10 | C11 | 180.0° | 180.0° |
| N04 | C03 | C10 | C08 | 0.4° | 0.3° |
| N04 | C03 | C02 | H5 | 48.0° | 150.0° |
| N04 | C03 | C02 | H6 | 167.7° | 30.0° |
| C05 | N04 | C03 | C10 | 0.3° | 0.1° |
| N04 | C05 | N06 | N07 | 179.6° | 179.7° |
| N04 | C05 | N07 | C08 | 1.0° | 0.3° |
| N04 | C05 | N06 | H17 | 0.0° | 179.7° |
| N04 | C05 | N06 | H18 | 120.0° | 0.2° |
| C03 | C10 | C11 | C08 | 179.6° | 179.6° |
| C03 | C10 | C11 | C12 | 175.5° | 8.0° |
| C03 | C10 | C08 | N07 | 0.5° | 0.3° |
| C03 | C10 | C08 | N09 | 179.7° | 179.7° |
| C10 | C03 | C02 | H5 | 131.8° | 29.9° |
| C10 | C03 | C02 | H6 | 12.1° | 150.0° |
| CL29 | C28 | C14 | C15 | 179.8° | 180.0° |
| CL29 | C28 | C14 | C13 | 0.3° | 0.2° |
| CL29 | C28 | C27 | H13 | 0.0° | 0.2° |
| C28 | C14 | C15 | C13 | 179.9° | 179.8° |
| C28 | C14 | C13 | C12 | 135.9° | 120.3° |
| C28 | C14 | C13 | C30 | 105.0° | 119.8° |
| C28 | C14 | C13 | H1 | 15.9° | 0.2° |
| C28 | C14 | C15 | H7 | 179.4° | 179.8° |
| C14 | C28 | C27 | H13 | 179.5° | 179.7° |
| C15 | C14 | C13 | C12 | 43.9° | 60.0° |
| C15 | C14 | C13 | C30 | 75.1° | 60.0° |
| C15 | C14 | C13 | H1 | 164.0° | 180.0° |
| C14 | C13 | C12 | C11 | 161.9° | 178.0° |
| C14 | C13 | C12 | C30 | 121.8° | 120.0° |
| C14 | C13 | C12 | H1 | 120.0° | 120.0° |
| C14 | C13 | C30 | H1 | 121.0° | 120.0° |
| C13 | C14 | C15 | H7 | 0.5° | 0.0° |
| C14 | C13 | C30 | H14 | 180.0° | 60.0° |
| C14 | C13 | C30 | H15 | 60.0° | 60.0° |
| C14 | C13 | C30 | H16 | 60.0° | 180.0° |
| N06 | C05 | N07 | C08 | 179.5° | 180.0° |
| C05 | N06 | H17 | H18 | 120.0° | 180.0° |
| C05 | N07 | C08 | C10 | 0.2° | 0.0° |
| C05 | N07 | C08 | N09 | 179.1° | 180.0° |
| N07 | C05 | N06 | H17 | 179.6° | 0.0° |
| N07 | C05 | N06 | H18 | 59.6° | 180.0° |
| C10 | C11 | C12 | C13 | 5.6° | 170.3° |
| C11 | C10 | C08 | N07 | 179.9° | 180.0° |
| C11 | C10 | C08 | N09 | 0.7° | 0.0° |
| C08 | C10 | C11 | C12 | 4.9° | 172.3° |
| C10 | C08 | N07 | N09 | 179.3° | 180.0° |
| C10 | C08 | N09 | H19 | 179.2° | 0.0° |
| C10 | C08 | N09 | H20 | 60.8° | 180.0° |
| C11 | C12 | C13 | C30 | 40.2° | 58.0° |
| C11 | C12 | C13 | H1 | 78.0° | 62.0° |
| C12 | C13 | C30 | H1 | 118.2° | 120.0° |
| C12 | C13 | C30 | H14 | 59.2° | 180.0° |
| C12 | C13 | C30 | H15 | 179.2° | 60.0° |
| C12 | C13 | C30 | H16 | 60.8° | 60.0° |
| C13 | C30 | H14 | H15 | 120.0° | 120.0° |
| C13 | C30 | H14 | H16 | 120.0° | 120.0° |
| C13 | C30 | H15 | H16 | 120.0° | 120.0° |
| N07 | C08 | N09 | H19 | 0.0° | 180.0° |
| N07 | C08 | N09 | H20 | 120.0° | 0.0° |
| C08 | N09 | H19 | H20 | 120.0° | 180.0° |
| H1 | C13 | C30 | H14 | 59.0° | 60.0° |
| H1 | C13 | C30 | H15 | 61.0° | 180.0° |
| H1 | C13 | C30 | H16 | 179.0° | 60.0° |
| H2 | C01 | H3 | H4 | 120.0° | 119.9° |
| H2 | C01 | C02 | H5 | 59.8° | 180.0° |
| H2 | C01 | C02 | H6 | 59.9° | 60.1° |
| H3 | C01 | C02 | H5 | 60.2° | 60.0° |
| H3 | C01 | C02 | H6 | 179.8° | 59.9° |
| H4 | C01 | C02 | H5 | 179.8° | 60.0° |
| H4 | C01 | C02 | H6 | 60.2° | 180.0° |
| H8 | C18 | C19 | H9 | 0.3° | 0.1° |
| H10 | C24 | C25 | H11 | 0.5° | 0.2° |
| H12 | C26 | C27 | H13 | 1.0° | 0.2° |
| H14 | C30 | H15 | H16 | 120.0° | 120.0° |
