IYS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | sing | 1.34Å | 1.44Å | |
| N1 | C6 | sing | 1.35Å | 1.41Å | |
| N1 | C13 | sing | 1.47Å | 1.44Å | |
| N2 | C3 | sing | 1.35Å | 1.43Å | |
| N2 | C4 | sing | 1.36Å | 1.42Å | |
| N2 | C14 | sing | 1.40Å | 1.42Å | |
| C3 | C8 | sing | 1.47Å | 1.49Å | |
| C3 | O15 | doub | 1.22Å | 1.26Å | |
| C4 | N7 | doub | 1.30Å | 1.32Å | |
| C4 | C12 | sing | 1.51Å | 1.52Å | |
| C5 | C9 | sing | 1.48Å | 1.51Å | |
| C5 | O17 | doub | 1.21Å | 1.25Å | |
| C6 | C10 | sing | 1.48Å | 1.50Å | |
| C6 | O16 | doub | 1.21Å | 1.22Å | |
| N7 | C11 | sing | 1.36Å | 1.40Å | |
| C8 | C11 | doub | 1.41Å | 1.42Å | Aromatic |
| C8 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.44Å | Aromatic |
| C9 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C26 | sing | 1.40Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | O27 | sing | 1.36Å | 1.37Å | |
| C24 | C31 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C30 | doub | 1.39Å | 1.42Å | Aromatic |
| C26 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| O27 | C28 | sing | 1.43Å | 1.44Å | |
| C29 | C32 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | 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 | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å | |
| C32 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | C6 | 111.2° | 111.1° |
| C5 | N1 | C13 | 126.2° | 124.5° |
| N1 | C5 | C9 | 106.2° | 108.6° |
| N1 | C5 | O17 | 125.6° | 125.7° |
| C6 | N1 | C13 | 122.5° | 124.4° |
| N1 | C6 | C10 | 107.4° | 108.5° |
| N1 | C6 | O16 | 122.0° | 125.7° |
| N1 | C13 | C12 | 116.0° | 109.4° |
| N1 | C13 | H3 | 107.8° | 109.5° |
| N1 | C13 | H4 | 107.8° | 109.4° |
| C3 | N2 | C4 | 120.4° | 120.6° |
| C3 | N2 | C14 | 119.3° | 119.7° |
| N2 | C3 | C8 | 115.3° | 117.4° |
| N2 | C3 | O15 | 120.5° | 121.3° |
| C4 | N2 | C14 | 120.2° | 119.7° |
| N2 | C4 | N7 | 123.7° | 123.3° |
| N2 | C4 | C12 | 117.4° | 118.4° |
| N2 | C14 | C18 | 119.9° | 120.0° |
| N2 | C14 | C19 | 119.9° | 120.0° |
| C8 | C3 | O15 | 124.0° | 121.3° |
| C3 | C8 | C11 | 119.6° | 118.0° |
| C3 | C8 | C20 | 120.8° | 121.9° |
| N7 | C4 | C12 | 118.9° | 118.3° |
| C4 | N7 | C11 | 119.6° | 121.6° |
| C4 | C12 | C13 | 109.4° | 109.5° |
| C4 | C12 | H1 | 109.5° | 109.5° |
| C4 | C12 | H2 | 109.5° | 109.5° |
| C9 | C5 | O17 | 128.2° | 125.7° |
| C5 | C9 | C10 | 107.5° | 105.9° |
| C5 | C9 | C24 | 130.8° | 134.3° |
| C10 | C6 | O16 | 130.5° | 125.7° |
| C6 | C10 | C9 | 107.6° | 105.9° |
| C6 | C10 | C25 | 131.7° | 134.3° |
| N7 | C11 | C8 | 121.0° | 119.0° |
| N7 | C11 | C26 | 119.3° | 121.7° |
| C11 | C8 | C20 | 119.4° | 120.1° |
| C8 | C11 | C26 | 119.6° | 119.3° |
| C8 | C20 | C29 | 120.1° | 119.5° |
| C8 | C20 | H7 | 120.0° | 120.2° |
| C10 | C9 | C24 | 121.8° | 119.8° |
| C9 | C10 | C25 | 120.7° | 119.8° |
| C9 | C24 | C31 | 117.6° | 119.7° |
| C9 | C24 | H10 | 121.2° | 120.1° |
| C10 | C25 | C30 | 117.2° | 119.8° |
| C10 | C25 | H11 | 121.4° | 120.1° |
| C11 | C26 | C32 | 119.6° | 119.7° |
| C11 | C26 | H12 | 120.2° | 120.1° |
| C13 | C12 | H1 | 109.5° | 109.4° |
| C13 | C12 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 107.8° | 109.5° |
| C12 | C13 | H4 | 107.8° | 109.4° |
| C18 | C14 | C19 | 120.2° | 119.9° |
| C14 | C18 | C23 | 119.3° | 120.0° |
| C14 | C18 | H5 | 120.4° | 120.0° |
| C14 | C19 | C22 | 120.8° | 120.0° |
| C14 | C19 | H6 | 119.6° | 120.0° |
| C18 | C23 | C21 | 119.7° | 120.1° |
| C23 | C18 | H5 | 120.3° | 120.0° |
| C18 | C23 | H9 | 120.2° | 120.0° |
| C19 | C22 | C21 | 118.8° | 120.0° |
| C22 | C19 | H6 | 119.6° | 120.0° |
| C19 | C22 | H8 | 120.6° | 120.0° |
| C20 | C29 | C32 | 120.4° | 120.6° |
| C29 | C20 | H7 | 120.0° | 120.2° |
| C20 | C29 | H16 | 119.8° | 119.7° |
| C22 | C21 | C23 | 121.1° | 120.0° |
| C22 | C21 | O27 | 113.5° | 120.0° |
| C21 | C22 | H8 | 120.6° | 120.0° |
| C23 | C21 | O27 | 125.3° | 120.0° |
| C21 | C23 | H9 | 120.2° | 120.0° |
| C21 | O27 | C28 | 116.5° | 117.0° |
| C24 | C31 | C30 | 120.6° | 120.4° |
| C31 | C24 | H10 | 121.1° | 120.1° |
| C24 | C31 | H18 | 119.7° | 119.8° |
| C25 | C30 | C31 | 122.1° | 120.4° |
| C30 | C25 | H11 | 121.4° | 120.1° |
| C25 | C30 | H17 | 119.0° | 119.8° |
| C26 | C32 | C29 | 120.8° | 120.8° |
| C32 | C26 | H12 | 120.2° | 120.2° |
| C26 | C32 | H19 | 119.6° | 119.6° |
| O27 | C28 | H13 | 109.5° | 109.5° |
| O27 | C28 | H14 | 109.5° | 109.4° |
| O27 | C28 | H15 | 109.5° | 109.5° |
| C32 | C29 | H16 | 119.8° | 119.7° |
| C29 | C32 | H19 | 119.6° | 119.6° |
| C31 | C30 | H17 | 119.0° | 119.7° |
| C30 | C31 | H18 | 119.7° | 119.8° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H13 | C28 | H14 | 109.4° | 109.5° |
| H13 | C28 | H15 | 109.5° | 109.5° |
| H14 | C28 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N1 | C6 | C13 | 176.5° | 179.7° |
| N1 | C5 | C9 | O17 | 178.9° | 179.9° |
| C5 | N1 | C6 | C10 | 0.3° | 0.0° |
| C5 | N1 | C6 | O16 | 179.8° | 180.0° |
| N1 | C5 | C9 | C10 | 0.2° | 0.0° |
| N1 | C5 | C9 | C24 | 179.5° | 180.0° |
| C5 | N1 | C13 | C12 | 73.3° | 90.0° |
| C5 | N1 | C13 | H3 | 165.8° | 150.0° |
| C5 | N1 | C13 | H4 | 47.7° | 29.9° |
| C6 | N1 | C5 | C9 | 0.3° | 0.0° |
| C6 | N1 | C5 | O17 | 179.2° | 180.0° |
| N1 | C6 | C10 | O16 | 179.5° | 180.0° |
| N1 | C6 | C10 | C9 | 0.1° | 0.0° |
| N1 | C6 | C10 | C25 | 179.8° | 180.0° |
| C6 | N1 | C13 | C12 | 110.7° | 90.4° |
| C6 | N1 | C13 | H3 | 10.2° | 29.7° |
| C6 | N1 | C13 | H4 | 128.3° | 149.7° |
| N1 | C13 | C12 | C4 | 162.9° | 180.0° |
| C13 | N1 | C5 | C9 | 176.1° | 179.7° |
| C13 | N1 | C5 | O17 | 2.8° | 0.4° |
| C13 | N1 | C6 | C10 | 176.3° | 179.7° |
| C13 | N1 | C6 | O16 | 3.3° | 0.3° |
| N1 | C13 | C12 | H3 | 121.0° | 120.0° |
| N1 | C13 | C12 | H4 | 121.0° | 119.9° |
| N1 | C13 | C12 | H1 | 77.1° | 60.1° |
| N1 | C13 | C12 | H2 | 42.9° | 60.0° |
| N1 | C13 | H3 | H4 | 117.0° | 120.0° |
| C3 | N2 | C4 | C14 | 176.7° | 179.6° |
| N2 | C3 | C8 | O15 | 175.7° | 180.0° |
| C3 | N2 | C4 | N7 | 6.3° | 0.0° |
| C3 | N2 | C4 | C12 | 173.7° | 180.0° |
| N2 | C3 | C8 | C11 | 0.2° | 0.0° |
| N2 | C3 | C8 | C20 | 175.5° | 180.0° |
| C3 | N2 | C14 | C18 | 77.0° | 81.5° |
| C3 | N2 | C14 | C19 | 101.8° | 98.3° |
| C4 | N2 | C3 | C8 | 5.0° | 0.0° |
| C4 | N2 | C3 | O15 | 179.1° | 180.0° |
| N2 | C4 | N7 | C12 | 180.0° | 179.9° |
| N2 | C4 | N7 | C11 | 2.1° | 0.1° |
| N2 | C4 | C12 | C13 | 137.4° | 174.0° |
| C4 | N2 | C14 | C18 | 99.7° | 98.2° |
| C4 | N2 | C14 | C19 | 81.5° | 82.1° |
| N2 | C4 | C12 | H1 | 102.7° | 66.0° |
| N2 | C4 | C12 | H2 | 17.4° | 54.0° |
| C14 | N2 | C3 | C8 | 171.7° | 179.7° |
| C14 | N2 | C3 | O15 | 4.1° | 0.3° |
| C14 | N2 | C4 | N7 | 170.4° | 179.7° |
| C14 | N2 | C4 | C12 | 9.6° | 0.4° |
| N2 | C14 | C18 | C19 | 178.8° | 179.7° |
| N2 | C14 | C18 | C23 | 179.7° | 180.0° |
| N2 | C14 | C19 | C22 | 179.0° | 179.9° |
| N2 | C14 | C18 | H5 | 0.4° | 0.0° |
| N2 | C14 | C19 | H6 | 1.0° | 0.0° |
| C3 | C8 | C11 | N7 | 3.8° | 0.0° |
| C3 | C8 | C11 | C20 | 175.8° | 180.0° |
| C3 | C8 | C11 | C26 | 178.7° | 180.0° |
| C3 | C8 | C20 | C29 | 178.3° | 179.9° |
| C3 | C8 | C20 | H7 | 1.7° | 0.0° |
| O15 | C3 | C8 | C11 | 175.9° | 180.0° |
| O15 | C3 | C8 | C20 | 0.2° | 0.0° |
| C4 | N7 | C11 | C8 | 3.0° | 0.1° |
| C4 | N7 | C11 | C26 | 179.5° | 180.0° |
| N7 | C4 | C12 | C13 | 42.6° | 5.9° |
| N7 | C4 | C12 | H1 | 77.4° | 114.0° |
| N7 | C4 | C12 | H2 | 162.6° | 126.0° |
| C12 | C4 | N7 | C11 | 177.9° | 180.0° |
| C4 | C12 | C13 | H1 | 120.0° | 120.0° |
| C4 | C12 | C13 | H2 | 120.0° | 120.0° |
| C4 | C12 | H1 | H2 | 120.1° | 120.0° |
| C4 | C12 | C13 | H3 | 76.1° | 60.0° |
| C4 | C12 | C13 | H4 | 42.0° | 60.0° |
| C5 | C9 | C10 | C6 | 0.0° | 0.0° |
| C5 | C9 | C10 | C24 | 179.7° | 180.0° |
| C5 | C9 | C10 | C25 | 179.7° | 179.9° |
| C5 | C9 | C24 | C31 | 179.8° | 180.0° |
| C5 | C9 | C24 | H10 | 0.2° | 0.0° |
| O17 | C5 | C9 | C10 | 179.1° | 179.9° |
| O17 | C5 | C9 | C24 | 0.6° | 0.0° |
| C6 | C10 | C9 | C25 | 179.7° | 179.9° |
| C6 | C10 | C9 | C24 | 179.7° | 180.0° |
| C6 | C10 | C25 | C30 | 179.3° | 180.0° |
| C6 | C10 | C25 | H11 | 0.7° | 0.1° |
| O16 | C6 | C10 | C9 | 179.6° | 180.0° |
| O16 | C6 | C10 | C25 | 0.7° | 0.1° |
| N7 | C11 | C8 | C26 | 177.5° | 180.0° |
| N7 | C11 | C8 | C20 | 179.6° | 180.0° |
| N7 | C11 | C26 | C32 | 178.6° | 180.0° |
| N7 | C11 | C26 | H12 | 1.4° | 0.1° |
| C11 | C8 | C20 | C29 | 2.6° | 0.0° |
| C8 | C11 | C26 | C32 | 1.1° | 0.1° |
| C11 | C8 | C20 | H7 | 177.5° | 180.0° |
| C8 | C11 | C26 | H12 | 178.9° | 180.0° |
| C20 | C8 | C11 | C26 | 2.9° | 0.0° |
| C8 | C20 | C29 | H7 | 180.0° | 180.0° |
| C8 | C20 | C29 | C32 | 0.5° | 0.0° |
| C8 | C20 | C29 | H16 | 179.6° | 180.0° |
| C10 | C9 | C24 | C31 | 0.1° | 0.0° |
| C9 | C10 | C25 | C30 | 1.0° | 0.1° |
| C10 | C9 | C24 | H10 | 179.9° | 180.0° |
| C9 | C10 | C25 | H11 | 179.0° | 180.0° |
| C24 | C9 | C10 | C25 | 0.6° | 0.1° |
| C9 | C24 | C31 | H10 | 180.0° | 180.0° |
| C9 | C24 | C31 | C30 | 0.1° | 0.0° |
| C9 | C24 | C31 | H18 | 179.9° | 180.0° |
| C10 | C25 | C30 | H11 | 180.0° | 179.9° |
| C10 | C25 | C30 | C31 | 1.0° | 0.0° |
| C10 | C25 | C30 | H17 | 179.0° | 180.0° |
| C11 | C26 | C32 | H12 | 180.0° | 179.9° |
| C11 | C26 | C32 | C29 | 1.0° | 0.1° |
| C11 | C26 | C32 | H19 | 179.0° | 180.0° |
| C13 | C12 | H1 | H2 | 120.0° | 120.0° |
| C12 | C13 | H3 | H4 | 117.0° | 120.0° |
| C14 | C18 | C23 | H5 | 180.0° | 180.0° |
| C18 | C14 | C19 | C22 | 0.2° | 0.2° |
| C14 | C18 | C23 | C21 | 0.7° | 0.0° |
| C18 | C14 | C19 | H6 | 179.9° | 179.7° |
| C14 | C18 | C23 | H9 | 179.4° | 180.0° |
| C19 | C14 | C18 | C23 | 0.8° | 0.2° |
| C14 | C19 | C22 | H6 | 180.0° | 179.9° |
| C14 | C19 | C22 | C21 | 0.7° | 0.0° |
| C19 | C14 | C18 | H5 | 179.2° | 179.8° |
| C14 | C19 | C22 | H8 | 179.4° | 180.0° |
| C18 | C23 | C21 | C22 | 0.2° | 0.2° |
| C18 | C23 | C21 | H9 | 180.0° | 180.0° |
| C18 | C23 | C21 | O27 | 179.8° | 180.0° |
| C19 | C22 | C21 | H8 | 180.0° | 180.0° |
| C19 | C22 | C21 | C23 | 0.8° | 0.2° |
| C19 | C22 | C21 | O27 | 179.5° | 179.9° |
| C20 | C29 | C32 | C26 | 1.3° | 0.0° |
| C20 | C29 | C32 | H16 | 180.0° | 180.0° |
| C20 | C29 | C32 | H19 | 178.6° | 180.0° |
| C22 | C21 | C23 | O27 | 179.7° | 179.8° |
| C22 | C21 | O27 | C28 | 18.9° | 180.0° |
| C21 | C22 | C19 | H6 | 179.3° | 179.9° |
| C22 | C21 | C23 | H9 | 179.8° | 179.8° |
| C23 | C21 | O27 | C28 | 160.8° | 0.1° |
| C21 | C23 | C18 | H5 | 179.3° | 180.0° |
| C23 | C21 | C22 | H8 | 179.2° | 179.8° |
| O27 | C21 | C22 | H8 | 0.5° | 0.0° |
| O27 | C21 | C23 | H9 | 0.1° | 0.1° |
| C21 | O27 | C28 | H13 | 180.0° | 179.9° |
| C21 | O27 | C28 | H14 | 60.0° | 60.0° |
| C21 | O27 | C28 | H15 | 60.0° | 59.9° |
| C24 | C31 | C30 | C25 | 0.6° | 0.1° |
| C24 | C31 | C30 | H18 | 180.0° | 179.9° |
| C24 | C31 | C30 | H17 | 179.4° | 180.0° |
| C25 | C30 | C31 | H17 | 180.0° | 180.0° |
| C25 | C30 | C31 | H18 | 179.4° | 180.0° |
| C26 | C32 | C29 | H19 | 180.0° | 179.9° |
| C26 | C32 | C29 | H16 | 178.6° | 179.9° |
| O27 | C28 | H13 | H14 | 120.0° | 120.0° |
| O27 | C28 | H13 | H15 | 120.0° | 120.0° |
| O27 | C28 | H14 | H15 | 120.0° | 119.9° |
| C32 | C29 | C20 | H7 | 179.6° | 180.0° |
| C29 | C32 | C26 | H12 | 179.0° | 180.0° |
| C30 | C31 | C24 | H10 | 179.9° | 180.0° |
| C31 | C30 | C25 | H11 | 179.0° | 180.0° |
| H1 | C12 | C13 | H3 | 43.9° | 60.0° |
| H1 | C12 | C13 | H4 | 161.9° | 180.0° |
| H2 | C12 | C13 | H3 | 163.9° | 180.0° |
| H2 | C12 | C13 | H4 | 78.0° | 60.0° |
| H5 | C18 | C23 | H9 | 0.6° | 0.0° |
| H6 | C19 | C22 | H8 | 0.7° | 0.1° |
| H7 | C20 | C29 | H16 | 0.4° | 0.1° |
| H10 | C24 | C31 | H18 | 0.1° | 0.0° |
| H11 | C25 | C30 | H17 | 1.0° | 0.0° |
| H12 | C26 | C32 | H19 | 1.0° | 0.1° |
| H13 | C28 | H14 | H15 | 120.0° | 120.0° |
| H16 | C29 | C32 | H19 | 1.4° | 0.0° |
| H17 | C30 | C31 | H18 | 0.6° | 0.0° |
