OSI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C13 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
| C11 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| C11 | N | sing | 1.40Å | 1.39Å | |
| C19 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| CL | C7 | sing | 1.74Å | 1.74Å | |
| N | C10 | sing | 1.35Å | 1.33Å | |
| O1 | C10 | doub | 1.21Å | 1.22Å | |
| C10 | C1 | sing | 1.51Å | 1.54Å | |
| C18 | C17 | sing | 1.36Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C1 | sing | 1.51Å | 1.53Å | |
| C9 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | O | sing | 1.36Å | 1.37Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| O | C3 | sing | 1.43Å | 1.44Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N1 | C12 | 117.5° | 122.8° |
| N1 | C13 | C14 | 124.0° | 120.2° |
| N1 | C13 | H4 | 118.0° | 119.9° |
| N1 | C12 | C11 | 125.1° | 121.6° |
| N1 | C12 | H17 | 117.5° | 119.1° |
| C13 | C14 | C15 | 123.1° | 122.0° |
| C13 | C14 | C19 | 117.8° | 118.7° |
| C14 | C13 | H4 | 118.0° | 119.9° |
| C12 | C11 | C19 | 117.4° | 118.5° |
| C12 | C11 | N | 119.5° | 120.8° |
| C11 | C12 | H17 | 117.4° | 119.2° |
| C15 | C14 | C19 | 119.0° | 119.3° |
| C14 | C15 | C16 | 120.6° | 119.5° |
| C14 | C15 | H5 | 119.7° | 120.2° |
| C14 | C19 | C11 | 118.1° | 118.1° |
| C14 | C19 | C18 | 118.0° | 119.6° |
| C15 | C16 | C17 | 120.7° | 121.1° |
| C16 | C15 | H5 | 119.7° | 120.3° |
| C15 | C16 | H16 | 119.7° | 119.4° |
| C19 | C11 | N | 121.3° | 120.7° |
| C11 | C19 | C18 | 123.6° | 122.2° |
| C11 | N | C10 | 134.3° | 120.0° |
| C11 | N | H14 | 112.8° | 120.0° |
| C19 | C18 | C17 | 121.0° | 119.5° |
| C19 | C18 | H15 | 119.5° | 120.2° |
| C16 | C17 | C18 | 120.7° | 121.0° |
| C16 | C17 | H6 | 119.6° | 119.4° |
| C17 | C16 | H16 | 119.7° | 119.5° |
| CL | C7 | C8 | 118.8° | 120.0° |
| CL | C7 | C6 | 118.9° | 120.0° |
| N | C10 | O1 | 120.7° | 120.0° |
| N | C10 | C1 | 117.7° | 120.0° |
| C10 | N | H14 | 112.8° | 120.0° |
| O1 | C10 | C1 | 121.1° | 120.0° |
| C10 | C1 | C9 | 106.1° | 109.3° |
| C10 | C1 | C | 114.5° | 109.4° |
| C10 | C1 | C2 | 105.0° | 109.5° |
| C18 | C17 | H6 | 119.7° | 119.6° |
| C17 | C18 | H15 | 119.5° | 120.2° |
| C8 | C7 | C6 | 122.1° | 120.0° |
| C7 | C8 | C9 | 119.3° | 120.3° |
| C7 | C8 | H3 | 120.4° | 119.9° |
| C7 | C6 | C5 | 119.3° | 120.0° |
| C7 | C6 | H2 | 120.4° | 120.0° |
| C8 | C9 | C1 | 120.9° | 118.8° |
| C8 | C9 | C4 | 118.2° | 119.9° |
| C9 | C8 | H3 | 120.3° | 119.8° |
| C6 | C5 | C4 | 119.2° | 120.2° |
| C6 | C5 | H1 | 120.4° | 119.9° |
| C5 | C6 | H2 | 120.3° | 120.0° |
| C1 | C9 | C4 | 120.8° | 121.4° |
| C9 | C1 | C | 108.3° | 109.4° |
| C9 | C1 | C2 | 112.9° | 109.7° |
| C9 | C4 | C5 | 121.9° | 119.7° |
| C9 | C4 | O | 122.4° | 121.8° |
| C | C1 | C2 | 110.1° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C2 | C3 | 112.5° | 108.4° |
| C1 | C2 | H9 | 108.7° | 109.7° |
| C1 | C2 | H10 | 108.7° | 109.7° |
| C5 | C4 | O | 115.8° | 118.5° |
| C4 | C5 | H1 | 120.4° | 119.9° |
| C4 | O | C3 | 113.0° | 117.9° |
| C2 | C3 | O | 112.0° | 108.3° |
| C2 | C3 | H7 | 108.8° | 109.7° |
| C2 | C3 | H8 | 108.9° | 109.7° |
| C3 | C2 | H9 | 108.7° | 109.7° |
| C3 | C2 | H10 | 108.7° | 109.6° |
| O | C3 | H7 | 108.9° | 109.7° |
| O | C3 | H8 | 108.8° | 109.7° |
| H7 | C3 | H8 | 109.4° | 109.7° |
| H9 | C2 | H10 | 109.5° | 109.7° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C13 | C14 | H4 | 180.0° | 180.0° |
| C13 | N1 | C12 | C11 | 3.4° | 0.0° |
| N1 | C13 | C14 | C15 | 174.0° | 180.0° |
| N1 | C13 | C14 | C19 | 2.0° | 0.0° |
| C13 | N1 | C12 | H17 | 176.6° | 180.0° |
| C12 | N1 | C13 | C14 | 1.5° | 0.0° |
| N1 | C12 | C11 | H17 | 180.0° | 179.9° |
| N1 | C12 | C11 | C19 | 1.6° | 0.0° |
| N1 | C12 | C11 | N | 163.2° | 180.0° |
| C12 | N1 | C13 | H4 | 178.5° | 179.9° |
| C13 | C14 | C15 | C19 | 175.9° | 180.0° |
| C13 | C14 | C15 | C16 | 176.1° | 180.0° |
| C13 | C14 | C19 | C11 | 3.7° | 0.0° |
| C13 | C14 | C19 | C18 | 177.9° | 180.0° |
| C13 | C14 | C15 | H5 | 3.9° | 0.1° |
| C12 | C11 | C19 | C14 | 2.0° | 0.0° |
| C12 | C11 | C19 | N | 164.5° | 180.0° |
| C12 | C11 | C19 | C18 | 175.9° | 180.0° |
| C12 | C11 | N | C10 | 91.8° | 34.6° |
| C12 | C11 | N | H14 | 88.2° | 145.3° |
| C14 | C15 | C16 | H5 | 180.0° | 179.9° |
| C15 | C14 | C19 | C11 | 172.5° | 180.0° |
| C15 | C14 | C19 | C18 | 1.7° | 0.0° |
| C14 | C15 | C16 | C17 | 1.2° | 0.0° |
| C15 | C14 | C13 | H4 | 6.0° | 0.0° |
| C14 | C15 | C16 | H16 | 178.8° | 180.0° |
| C19 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C19 | C11 | C18 | 173.8° | 180.0° |
| C14 | C19 | C11 | N | 166.5° | 180.0° |
| C14 | C19 | C18 | C17 | 2.0° | 0.0° |
| C19 | C14 | C13 | H4 | 178.0° | 180.0° |
| C19 | C14 | C15 | H5 | 179.9° | 179.9° |
| C14 | C19 | C18 | H15 | 178.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.0° | 0.0° |
| C15 | C16 | C17 | H6 | 179.0° | 180.0° |
| C19 | C11 | N | C10 | 72.4° | 145.3° |
| C11 | C19 | C18 | C17 | 171.8° | 180.0° |
| C19 | C11 | N | H14 | 107.6° | 34.7° |
| C11 | C19 | C18 | H15 | 8.2° | 0.0° |
| C19 | C11 | C12 | H17 | 178.4° | 180.0° |
| N | C11 | C19 | C18 | 19.6° | 0.0° |
| C11 | N | C10 | H14 | 180.0° | 179.9° |
| C11 | N | C10 | O1 | 23.8° | 4.4° |
| C11 | N | C10 | C1 | 163.9° | 175.6° |
| N | C11 | C12 | H17 | 16.8° | 0.1° |
| C19 | C18 | C17 | C16 | 0.7° | 0.0° |
| C19 | C18 | C17 | H15 | 180.0° | 180.0° |
| C19 | C18 | C17 | H6 | 179.3° | 179.9° |
| C16 | C17 | C18 | H6 | 180.0° | 179.9° |
| C17 | C16 | C15 | H5 | 178.8° | 180.0° |
| C16 | C17 | C18 | H15 | 179.3° | 180.0° |
| CL | C7 | C8 | C6 | 175.8° | 179.8° |
| CL | C7 | C8 | C9 | 174.9° | 180.0° |
| CL | C7 | C6 | C5 | 174.3° | 179.9° |
| CL | C7 | C6 | H2 | 5.7° | 0.1° |
| CL | C7 | C8 | H3 | 5.1° | 0.1° |
| N | C10 | O1 | C1 | 172.0° | 180.0° |
| N | C10 | C1 | C9 | 140.8° | 59.9° |
| N | C10 | C1 | C | 21.4° | 60.0° |
| N | C10 | C1 | C2 | 99.5° | 179.9° |
| O1 | C10 | C1 | C9 | 31.4° | 120.1° |
| O1 | C10 | C1 | C | 150.8° | 120.0° |
| O1 | C10 | C1 | C2 | 88.3° | 0.1° |
| O1 | C10 | N | H14 | 156.2° | 175.5° |
| C10 | C1 | C9 | C8 | 72.2° | 77.2° |
| C10 | C1 | C9 | C | 123.4° | 119.8° |
| C10 | C1 | C9 | C2 | 114.4° | 120.1° |
| C10 | C1 | C9 | C4 | 107.3° | 102.3° |
| C10 | C1 | C | C2 | 118.0° | 120.0° |
| C10 | C1 | C2 | C3 | 134.4° | 71.9° |
| C10 | C1 | C2 | H9 | 13.9° | 47.9° |
| C10 | C1 | C2 | H10 | 105.2° | 168.5° |
| C10 | C1 | C | H11 | 180.0° | 60.0° |
| C10 | C1 | C | H12 | 60.0° | 180.0° |
| C10 | C1 | C | H13 | 60.0° | 60.0° |
| C1 | C10 | N | H14 | 16.1° | 4.5° |
| C18 | C17 | C16 | H16 | 179.0° | 180.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 1.4° | 0.1° |
| C7 | C8 | C9 | C1 | 179.3° | 179.7° |
| C7 | C8 | C9 | C4 | 0.2° | 0.2° |
| C8 | C7 | C6 | H2 | 178.6° | 180.0° |
| C6 | C7 | C8 | C9 | 0.9° | 0.2° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.9° | 0.0° |
| C7 | C6 | C5 | H1 | 179.2° | 179.9° |
| C6 | C7 | C8 | H3 | 179.1° | 179.9° |
| C8 | C9 | C1 | C4 | 179.5° | 179.5° |
| C8 | C9 | C1 | C | 51.2° | 42.6° |
| C8 | C9 | C1 | C2 | 173.4° | 162.7° |
| C8 | C9 | C4 | C5 | 0.8° | 0.2° |
| C8 | C9 | C4 | O | 178.7° | 179.9° |
| C6 | C5 | C4 | C9 | 0.3° | 0.1° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C6 | C5 | C4 | O | 179.3° | 179.8° |
| C9 | C1 | C | C2 | 123.8° | 120.3° |
| C1 | C9 | C4 | C5 | 178.7° | 179.7° |
| C1 | C9 | C4 | O | 1.7° | 0.6° |
| C9 | C1 | C2 | C3 | 19.3° | 48.1° |
| C1 | C9 | C8 | H3 | 0.7° | 0.3° |
| C9 | C1 | C2 | H9 | 101.2° | 167.9° |
| C9 | C1 | C2 | H10 | 139.8° | 71.6° |
| C9 | C1 | C | H11 | 61.9° | 59.8° |
| C9 | C1 | C | H12 | 178.1° | 60.2° |
| C9 | C1 | C | H13 | 58.1° | 179.8° |
| C4 | C9 | C1 | C | 129.3° | 137.9° |
| C4 | C9 | C1 | C2 | 7.1° | 17.8° |
| C9 | C4 | C5 | O | 179.6° | 179.7° |
| C9 | C4 | O | C3 | 31.8° | 17.4° |
| C9 | C4 | C5 | H1 | 179.7° | 179.9° |
| C4 | C9 | C8 | H3 | 179.8° | 179.9° |
| C | C1 | C2 | C3 | 101.9° | 168.2° |
| C | C1 | C2 | H9 | 137.7° | 72.0° |
| C | C1 | C2 | H10 | 18.6° | 48.6° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | H9 | 120.5° | 119.7° |
| C1 | C2 | C3 | H10 | 120.5° | 119.7° |
| C1 | C2 | C3 | O | 52.2° | 64.6° |
| C1 | C2 | C3 | H7 | 172.6° | 175.6° |
| C1 | C2 | C3 | H8 | 68.2° | 55.1° |
| C1 | C2 | H9 | H10 | 118.6° | 120.6° |
| C2 | C1 | C | H11 | 62.0° | 179.9° |
| C2 | C1 | C | H12 | 58.1° | 60.1° |
| C2 | C1 | C | H13 | 178.0° | 60.0° |
| C5 | C4 | O | C3 | 147.7° | 162.8° |
| C4 | C5 | C6 | H2 | 179.2° | 180.0° |
| C4 | O | C3 | C2 | 59.0° | 49.2° |
| O | C4 | C5 | H1 | 0.7° | 0.3° |
| C4 | O | C3 | H7 | 179.4° | 168.9° |
| C4 | O | C3 | H8 | 61.4° | 70.5° |
| C2 | C3 | O | H7 | 120.4° | 119.7° |
| C2 | C3 | O | H8 | 120.4° | 119.7° |
| C2 | C3 | H7 | H8 | 118.8° | 120.5° |
| C3 | C2 | H9 | H10 | 118.6° | 120.5° |
| O | C3 | H7 | H8 | 118.8° | 120.6° |
| O | C3 | C2 | H9 | 68.2° | 175.6° |
| O | C3 | C2 | H10 | 172.7° | 55.1° |
| H1 | C5 | C6 | H2 | 0.8° | 0.1° |
| H5 | C15 | C16 | H16 | 1.2° | 0.0° |
| H6 | C17 | C18 | H15 | 0.7° | 0.0° |
| H6 | C17 | C16 | H16 | 1.0° | 0.0° |
| H7 | C3 | C2 | H9 | 52.2° | 55.9° |
| H7 | C3 | C2 | H10 | 66.9° | 64.6° |
| H8 | C3 | C2 | H9 | 171.4° | 64.7° |
| H8 | C3 | C2 | H10 | 52.3° | 174.8° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
