NSR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
| C8 | N | sing | 1.40Å | 1.40Å | |
| C12 | C13 | sing | 1.36Å | 1.36Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| N | C7 | sing | 1.35Å | 1.34Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| O1 | C7 | doub | 1.21Å | 1.23Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | sing | 1.36Å | 1.37Å | Aromatic |
| C18 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C17 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C17 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O | sing | 1.36Å | 1.37Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | O | sing | 1.43Å | 1.45Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N1 | C9 | 117.5° | 122.8° |
| N1 | C10 | C11 | 124.1° | 120.2° |
| N1 | C10 | H6 | 118.0° | 119.9° |
| N1 | C9 | C8 | 125.2° | 121.6° |
| N1 | C9 | H15 | 117.4° | 119.2° |
| C10 | C11 | C12 | 123.1° | 122.0° |
| C10 | C11 | C16 | 117.7° | 118.7° |
| C11 | C10 | H6 | 118.0° | 119.9° |
| C9 | C8 | C16 | 117.3° | 118.4° |
| C9 | C8 | N | 121.0° | 120.8° |
| C8 | C9 | H15 | 117.4° | 119.2° |
| C12 | C11 | C16 | 119.2° | 119.3° |
| C11 | C12 | C13 | 120.6° | 119.5° |
| C11 | C12 | H14 | 119.7° | 120.3° |
| C11 | C16 | C8 | 118.2° | 118.2° |
| C11 | C16 | C15 | 117.9° | 119.6° |
| C16 | C8 | N | 120.3° | 120.8° |
| C8 | C16 | C15 | 123.9° | 122.2° |
| C8 | N | C7 | 130.3° | 120.0° |
| C8 | N | H12 | 114.8° | 120.0° |
| C12 | C13 | C14 | 120.6° | 121.1° |
| C12 | C13 | H7 | 119.7° | 119.4° |
| C13 | C12 | H14 | 119.7° | 120.2° |
| C16 | C15 | C14 | 121.0° | 119.5° |
| C16 | C15 | H8 | 119.5° | 120.3° |
| N | C7 | O1 | 123.3° | 120.0° |
| N | C7 | C6 | 114.5° | 120.0° |
| C7 | N | H12 | 114.8° | 120.0° |
| CL | C | C18 | 119.0° | 120.0° |
| CL | C | C1 | 119.2° | 120.0° |
| O1 | C7 | C6 | 122.2° | 120.0° |
| C13 | C14 | C15 | 120.7° | 121.0° |
| C14 | C13 | H7 | 119.7° | 119.5° |
| C13 | C14 | H13 | 119.6° | 119.5° |
| C7 | C6 | C17 | 108.2° | 109.4° |
| C7 | C6 | C5 | 109.1° | 109.4° |
| C7 | C6 | H5 | 109.1° | 109.4° |
| C14 | C15 | H8 | 119.5° | 120.3° |
| C15 | C14 | H13 | 119.6° | 119.5° |
| C | C18 | C17 | 119.9° | 120.3° |
| C18 | C | C1 | 121.8° | 120.0° |
| C | C18 | H11 | 120.1° | 119.8° |
| C18 | C17 | C6 | 121.6° | 118.7° |
| C18 | C17 | C3 | 118.1° | 119.9° |
| C17 | C18 | H11 | 120.1° | 119.9° |
| C | C1 | C2 | 119.1° | 120.0° |
| C | C1 | H10 | 120.5° | 120.0° |
| C17 | C6 | C5 | 112.0° | 109.6° |
| C6 | C17 | C3 | 120.3° | 121.4° |
| C17 | C6 | H5 | 109.3° | 109.4° |
| C6 | C5 | C4 | 109.9° | 108.3° |
| C6 | C5 | H3 | 109.4° | 109.7° |
| C6 | C5 | H4 | 109.3° | 109.7° |
| C5 | C6 | H5 | 109.0° | 109.4° |
| C17 | C3 | C2 | 121.4° | 119.7° |
| C17 | C3 | O | 122.9° | 121.8° |
| C1 | C2 | C3 | 119.6° | 120.2° |
| C1 | C2 | H9 | 120.2° | 119.9° |
| C2 | C1 | H10 | 120.4° | 120.0° |
| C2 | C3 | O | 115.6° | 118.5° |
| C3 | C2 | H9 | 120.2° | 119.8° |
| C3 | O | C4 | 116.0° | 117.9° |
| C5 | C4 | O | 111.8° | 108.4° |
| C5 | C4 | H1 | 108.9° | 109.7° |
| C5 | C4 | H2 | 108.9° | 109.7° |
| C4 | C5 | H3 | 109.3° | 109.7° |
| C4 | C5 | H4 | 109.4° | 109.7° |
| O | C4 | H1 | 108.9° | 109.7° |
| O | C4 | H2 | 108.9° | 109.7° |
| H1 | C4 | H2 | 109.4° | 109.7° |
| H3 | C5 | H4 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C10 | C11 | H6 | 180.0° | 180.0° |
| C10 | N1 | C9 | C8 | 1.8° | 0.0° |
| N1 | C10 | C11 | C12 | 179.5° | 179.9° |
| N1 | C10 | C11 | C16 | 0.0° | 0.0° |
| C10 | N1 | C9 | H15 | 178.3° | 180.0° |
| C9 | N1 | C10 | C11 | 1.9° | 0.0° |
| N1 | C9 | C8 | H15 | 180.0° | 180.0° |
| N1 | C9 | C8 | C16 | 0.2° | 0.1° |
| N1 | C9 | C8 | N | 166.8° | 180.0° |
| C9 | N1 | C10 | H6 | 178.1° | 180.0° |
| C10 | C11 | C12 | C16 | 179.4° | 179.9° |
| C10 | C11 | C16 | C8 | 1.9° | 0.0° |
| C10 | C11 | C12 | C13 | 179.7° | 180.0° |
| C10 | C11 | C16 | C15 | 179.8° | 179.9° |
| C10 | C11 | C12 | H14 | 0.3° | 0.1° |
| C9 | C8 | C16 | C11 | 2.0° | 0.1° |
| C9 | C8 | C16 | N | 166.7° | 179.9° |
| C9 | C8 | C16 | C15 | 179.9° | 179.9° |
| C9 | C8 | N | C7 | 91.1° | 19.5° |
| C9 | C8 | N | H12 | 88.8° | 160.5° |
| C12 | C11 | C16 | C8 | 177.5° | 180.0° |
| C11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C12 | C11 | C16 | C15 | 0.7° | 0.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | H6 | 0.5° | 0.1° |
| C11 | C12 | C13 | H7 | 179.8° | 179.9° |
| C11 | C16 | C8 | C15 | 178.1° | 180.0° |
| C11 | C16 | C8 | N | 168.7° | 180.0° |
| C16 | C11 | C12 | C13 | 0.3° | 0.1° |
| C11 | C16 | C15 | C14 | 0.7° | 0.1° |
| C16 | C11 | C10 | H6 | 180.0° | 180.0° |
| C11 | C16 | C15 | H8 | 179.3° | 180.0° |
| C16 | C11 | C12 | H14 | 179.7° | 179.9° |
| C16 | C8 | N | C7 | 75.0° | 160.4° |
| C8 | C16 | C15 | C14 | 177.5° | 180.0° |
| C8 | C16 | C15 | H8 | 2.6° | 0.0° |
| C16 | C8 | N | H12 | 105.0° | 19.6° |
| C16 | C8 | C9 | H15 | 179.8° | 179.9° |
| N | C8 | C16 | C15 | 13.2° | 0.0° |
| C8 | N | C7 | H12 | 180.0° | 180.0° |
| C8 | N | C7 | O1 | 20.5° | 5.6° |
| C8 | N | C7 | C6 | 160.4° | 174.4° |
| N | C8 | C9 | H15 | 13.2° | 0.0° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | H13 | 179.7° | 179.9° |
| C16 | C15 | C14 | C13 | 0.2° | 0.1° |
| C16 | C15 | C14 | H8 | 180.0° | 179.9° |
| C16 | C15 | C14 | H13 | 179.8° | 180.0° |
| N | C7 | O1 | C6 | 179.0° | 180.0° |
| N | C7 | C6 | C17 | 145.5° | 96.0° |
| N | C7 | C6 | C5 | 92.4° | 143.9° |
| N | C7 | C6 | H5 | 26.6° | 23.9° |
| CL | C | C18 | C1 | 178.9° | 180.0° |
| CL | C | C18 | C17 | 178.4° | 180.0° |
| CL | C | C1 | C2 | 177.1° | 180.0° |
| CL | C | C1 | H10 | 2.9° | 0.1° |
| CL | C | C18 | H11 | 1.6° | 0.1° |
| O1 | C7 | C6 | C17 | 33.6° | 84.1° |
| O1 | C7 | C6 | C5 | 88.5° | 36.1° |
| O1 | C7 | C6 | H5 | 152.5° | 156.0° |
| O1 | C7 | N | H12 | 159.5° | 174.4° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | H8 | 179.8° | 180.0° |
| C14 | C13 | C12 | H14 | 179.8° | 179.9° |
| C7 | C6 | C17 | C18 | 74.9° | 42.1° |
| C7 | C6 | C17 | C5 | 120.3° | 120.0° |
| C7 | C6 | C17 | H5 | 118.7° | 119.9° |
| C7 | C6 | C5 | H5 | 119.1° | 119.9° |
| C7 | C6 | C17 | C3 | 103.7° | 138.0° |
| C7 | C6 | C5 | C4 | 77.7° | 168.3° |
| C7 | C6 | C5 | H3 | 42.3° | 72.0° |
| C7 | C6 | C5 | H4 | 162.2° | 48.6° |
| C6 | C7 | N | H12 | 19.6° | 5.6° |
| C15 | C14 | C13 | H7 | 179.7° | 180.0° |
| C | C18 | C17 | H11 | 180.0° | 180.0° |
| C | C18 | C17 | C6 | 177.1° | 179.8° |
| C | C18 | C17 | C3 | 1.4° | 0.1° |
| C18 | C | C1 | C2 | 1.8° | 0.0° |
| C18 | C | C1 | H10 | 178.3° | 179.9° |
| C17 | C18 | C | C1 | 0.5° | 0.0° |
| C18 | C17 | C6 | C3 | 178.5° | 179.9° |
| C18 | C17 | C6 | C5 | 164.9° | 162.1° |
| C18 | C17 | C3 | C2 | 2.0° | 0.2° |
| C18 | C17 | C3 | O | 175.9° | 179.5° |
| C18 | C17 | C6 | H5 | 43.8° | 77.8° |
| C | C1 | C2 | H10 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 1.1° | 0.1° |
| C | C1 | C2 | H9 | 178.9° | 180.0° |
| C1 | C | C18 | H11 | 179.5° | 180.0° |
| C17 | C6 | C5 | H5 | 121.2° | 120.1° |
| C6 | C17 | C3 | C2 | 176.5° | 179.7° |
| C6 | C17 | C3 | O | 5.5° | 0.6° |
| C17 | C6 | C5 | C4 | 42.0° | 48.3° |
| C17 | C6 | C5 | H3 | 162.1° | 168.0° |
| C17 | C6 | C5 | H4 | 78.1° | 71.4° |
| C6 | C17 | C18 | H11 | 2.8° | 0.2° |
| C5 | C6 | C17 | C3 | 16.6° | 18.0° |
| C6 | C5 | C4 | H3 | 120.1° | 119.7° |
| C6 | C5 | C4 | H4 | 120.0° | 119.7° |
| C6 | C5 | C4 | O | 59.0° | 64.7° |
| C6 | C5 | C4 | H1 | 61.3° | 175.6° |
| C6 | C5 | C4 | H2 | 179.4° | 55.1° |
| C6 | C5 | H3 | H4 | 119.8° | 120.6° |
| C17 | C3 | C2 | C1 | 0.8° | 0.2° |
| C17 | C3 | C2 | O | 178.1° | 179.7° |
| C17 | C3 | O | C4 | 21.7° | 17.3° |
| C3 | C17 | C6 | H5 | 137.6° | 102.1° |
| C17 | C3 | C2 | H9 | 179.2° | 179.9° |
| C3 | C17 | C18 | H11 | 178.6° | 179.9° |
| C1 | C2 | C3 | H9 | 180.0° | 179.9° |
| C1 | C2 | C3 | O | 177.3° | 179.5° |
| C2 | C3 | O | C4 | 160.3° | 163.1° |
| C3 | C2 | C1 | H10 | 178.9° | 180.0° |
| C3 | O | C4 | C5 | 48.9° | 49.2° |
| C3 | O | C4 | H1 | 71.5° | 168.9° |
| C3 | O | C4 | H2 | 169.3° | 70.6° |
| O | C3 | C2 | H9 | 2.7° | 0.4° |
| C5 | C4 | O | H1 | 120.4° | 119.7° |
| C5 | C4 | O | H2 | 120.4° | 119.8° |
| C5 | C4 | H1 | H2 | 118.9° | 120.6° |
| C4 | C5 | H3 | H4 | 119.8° | 120.6° |
| C4 | C5 | C6 | H5 | 163.2° | 71.8° |
| O | C4 | H1 | H2 | 118.9° | 120.5° |
| O | C4 | C5 | H3 | 179.1° | 175.6° |
| O | C4 | C5 | H4 | 61.0° | 55.0° |
| H1 | C4 | C5 | H3 | 58.8° | 55.9° |
| H1 | C4 | C5 | H4 | 178.6° | 64.7° |
| H2 | C4 | C5 | H3 | 60.5° | 64.6° |
| H2 | C4 | C5 | H4 | 59.4° | 174.8° |
| H3 | C5 | C6 | H5 | 76.8° | 47.9° |
| H4 | C5 | C6 | H5 | 43.1° | 168.5° |
| H7 | C13 | C14 | H13 | 0.3° | 0.1° |
| H7 | C13 | C12 | H14 | 0.2° | 0.0° |
| H8 | C15 | C14 | H13 | 0.2° | 0.1° |
| H9 | C2 | C1 | H10 | 1.1° | 0.1° |
