N1N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| CL | C10 | sing | 1.74Å | 1.80Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| CL1 | C9 | sing | 1.74Å | 1.82Å | |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.54Å | |
| C10 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.44Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.44Å | Aromatic |
| C14 | O3 | sing | 1.43Å | 1.45Å | |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| C11 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| O3 | C2 | sing | 1.36Å | 1.37Å | |
| C8 | N2 | sing | 1.38Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.46Å | 1.46Å | |
| N | C3 | sing | 1.34Å | 1.35Å | Aromatic |
| N | C6 | doub | 1.29Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.42Å | 1.48Å | Aromatic |
| C2 | C1 | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.38Å | 1.35Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| C3 | C4 | sing | 1.40Å | 1.47Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C7 | O | doub | 1.22Å | 1.21Å | |
| C1 | C | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.69Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C | C13 | sing | 1.47Å | 1.50Å | |
| O1 | C13 | doub | 1.22Å | 1.33Å | |
| C13 | O2 | sing | 1.35Å | 1.23Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 120.8° | 120.0° |
| C19 | C18 | C17 | 119.2° | 120.0° |
| C18 | C19 | H12 | 119.6° | 120.0° |
| C19 | C18 | H13 | 120.4° | 120.0° |
| C19 | C20 | C15 | 120.5° | 120.0° |
| C19 | C20 | H11 | 119.7° | 120.0° |
| C20 | C19 | H12 | 119.6° | 120.0° |
| C18 | C17 | C16 | 120.0° | 120.1° |
| C17 | C18 | H13 | 120.4° | 120.1° |
| C18 | C17 | H14 | 120.0° | 120.0° |
| C20 | C15 | C16 | 118.5° | 120.0° |
| C20 | C15 | C14 | 120.1° | 120.0° |
| C15 | C20 | H11 | 119.8° | 120.0° |
| CL | C10 | C9 | 125.1° | 126.1° |
| CL | C10 | C11 | 126.7° | 126.1° |
| C17 | C16 | C15 | 121.0° | 120.0° |
| C16 | C17 | H14 | 119.9° | 119.9° |
| C17 | C16 | H15 | 119.5° | 120.0° |
| CL1 | C9 | C10 | 121.3° | 126.5° |
| CL1 | C9 | C8 | 132.6° | 126.4° |
| C16 | C15 | C14 | 121.4° | 120.0° |
| C15 | C16 | H15 | 119.5° | 120.0° |
| C15 | C14 | O3 | 116.0° | 109.4° |
| C15 | C14 | H9 | 107.8° | 109.4° |
| C15 | C14 | H10 | 107.8° | 109.5° |
| C9 | C10 | C11 | 108.1° | 107.9° |
| C10 | C9 | C8 | 106.0° | 107.1° |
| C10 | C11 | C12 | 124.8° | 125.5° |
| C10 | C11 | N2 | 105.9° | 108.9° |
| C9 | C8 | N2 | 107.2° | 107.4° |
| C9 | C8 | C7 | 124.8° | 126.3° |
| C14 | O3 | C2 | 122.0° | 116.9° |
| O3 | C14 | H9 | 107.8° | 109.5° |
| O3 | C14 | H10 | 107.8° | 109.5° |
| C12 | C11 | N2 | 129.2° | 125.6° |
| C11 | C12 | H1 | 109.5° | 109.4° |
| C11 | C12 | H2 | 109.5° | 109.4° |
| C11 | C12 | H3 | 109.5° | 109.5° |
| C11 | N2 | C8 | 112.8° | 108.7° |
| C11 | N2 | H4 | 123.6° | 125.7° |
| O3 | C2 | C3 | 117.4° | 119.6° |
| O3 | C2 | C1 | 124.8° | 119.7° |
| N2 | C8 | C7 | 128.0° | 126.3° |
| C8 | N2 | H4 | 123.6° | 125.6° |
| C8 | C7 | N1 | 123.2° | 120.0° |
| C8 | C7 | O | 114.0° | 120.0° |
| C3 | N | C6 | 112.2° | 118.0° |
| N | C3 | C2 | 130.6° | 128.5° |
| N | C3 | C4 | 111.9° | 112.8° |
| N | C6 | N1 | 117.9° | 124.8° |
| N | C6 | S | 114.5° | 110.3° |
| C3 | C2 | C1 | 117.8° | 120.6° |
| C2 | C3 | C4 | 117.4° | 118.6° |
| C2 | C1 | C | 122.9° | 120.5° |
| C2 | C1 | H8 | 118.6° | 119.7° |
| C6 | N1 | C7 | 119.5° | 120.0° |
| N1 | C6 | S | 127.6° | 124.9° |
| C6 | N1 | H5 | 120.2° | 120.0° |
| N1 | C7 | O | 122.5° | 120.0° |
| C7 | N1 | H5 | 120.2° | 120.0° |
| C3 | C4 | S | 111.5° | 108.5° |
| C3 | C4 | C5 | 120.9° | 120.5° |
| C6 | S | C4 | 89.9° | 90.4° |
| C1 | C | C5 | 121.1° | 119.7° |
| C1 | C | C13 | 118.1° | 120.1° |
| C | C1 | H8 | 118.6° | 119.8° |
| S | C4 | C5 | 127.6° | 131.1° |
| C4 | C5 | C | 119.8° | 120.0° |
| C4 | C5 | H6 | 120.1° | 120.0° |
| C5 | C | C13 | 120.6° | 120.2° |
| C | C5 | H6 | 120.1° | 120.0° |
| C | C13 | O1 | 119.2° | 120.0° |
| C | C13 | O2 | 122.8° | 120.0° |
| O1 | C13 | O2 | 117.8° | 120.0° |
| C13 | O2 | H7 | 109.5° | 116.9° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H1 | C12 | H3 | 109.5° | 109.5° |
| H2 | C12 | H3 | 109.4° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C18 | C19 | C20 | C15 | 0.2° | 0.1° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C18 | C19 | C20 | H11 | 179.8° | 180.0° |
| C19 | C18 | C17 | H14 | 179.9° | 180.0° |
| C20 | C19 | C18 | C17 | 0.3° | 0.0° |
| C19 | C20 | C15 | H11 | 180.0° | 179.9° |
| C19 | C20 | C15 | C16 | 1.2° | 0.1° |
| C19 | C20 | C15 | C14 | 179.4° | 179.8° |
| C20 | C19 | C18 | H13 | 179.7° | 180.0° |
| C18 | C17 | C16 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 1.0° | 0.0° |
| C17 | C18 | C19 | H12 | 179.7° | 180.0° |
| C18 | C17 | C16 | H15 | 179.0° | 179.8° |
| C20 | C15 | C16 | C17 | 1.6° | 0.0° |
| C20 | C15 | C16 | C14 | 178.2° | 179.7° |
| C20 | C15 | C14 | O3 | 78.4° | 89.7° |
| C20 | C15 | C14 | H9 | 42.6° | 150.3° |
| C20 | C15 | C14 | H10 | 160.7° | 30.3° |
| C15 | C20 | C19 | H12 | 179.7° | 180.0° |
| C20 | C15 | C16 | H15 | 178.4° | 179.7° |
| CL | C10 | C9 | CL1 | 2.9° | 0.0° |
| CL | C10 | C9 | C11 | 175.9° | 180.0° |
| CL | C10 | C9 | C8 | 178.4° | 179.7° |
| CL | C10 | C11 | C12 | 3.6° | 0.0° |
| CL | C10 | C11 | N2 | 178.0° | 180.0° |
| C17 | C16 | C15 | H15 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 179.7° | 179.7° |
| C16 | C17 | C18 | H13 | 179.9° | 179.9° |
| CL1 | C9 | C10 | C8 | 178.7° | 179.8° |
| CL1 | C9 | C10 | C11 | 178.9° | 180.0° |
| CL1 | C9 | C8 | N2 | 179.7° | 179.9° |
| CL1 | C9 | C8 | C7 | 2.5° | 0.1° |
| C16 | C15 | C14 | O3 | 103.5° | 90.0° |
| C16 | C15 | C14 | H9 | 135.6° | 30.0° |
| C16 | C15 | C14 | H10 | 17.4° | 150.0° |
| C16 | C15 | C20 | H11 | 178.9° | 180.0° |
| C15 | C16 | C17 | H14 | 179.0° | 180.0° |
| C15 | C14 | O3 | H9 | 121.0° | 119.9° |
| C15 | C14 | O3 | H10 | 120.9° | 120.0° |
| C15 | C14 | O3 | C2 | 64.2° | 180.0° |
| C15 | C14 | H9 | H10 | 117.1° | 120.0° |
| C14 | C15 | C20 | H11 | 0.7° | 0.3° |
| C14 | C15 | C16 | H15 | 0.2° | 0.0° |
| C9 | C10 | C11 | C12 | 179.5° | 180.0° |
| C9 | C10 | C11 | N2 | 2.2° | 0.0° |
| C10 | C9 | C8 | N2 | 1.8° | 0.4° |
| C10 | C9 | C8 | C7 | 179.0° | 179.7° |
| C11 | C10 | C9 | C8 | 2.4° | 0.2° |
| C10 | C11 | C12 | N2 | 178.0° | 180.0° |
| C10 | C11 | N2 | C8 | 1.0° | 0.3° |
| C10 | C11 | C12 | H1 | 89.1° | 90.0° |
| C10 | C11 | C12 | H2 | 150.9° | 150.0° |
| C10 | C11 | C12 | H3 | 30.9° | 30.0° |
| C10 | C11 | N2 | H4 | 179.0° | 180.0° |
| C9 | C8 | N2 | C11 | 0.5° | 0.4° |
| C9 | C8 | N2 | C7 | 177.0° | 179.9° |
| C9 | C8 | C7 | N1 | 15.5° | 179.9° |
| C9 | C8 | C7 | O | 159.1° | 0.0° |
| C9 | C8 | N2 | H4 | 179.5° | 179.9° |
| C14 | O3 | C2 | C3 | 173.1° | 180.0° |
| C14 | O3 | C2 | C1 | 4.9° | 0.4° |
| O3 | C14 | H9 | H10 | 117.0° | 120.1° |
| C12 | C11 | N2 | C8 | 179.3° | 179.7° |
| C11 | C12 | H1 | H2 | 120.0° | 119.9° |
| C11 | C12 | H1 | H3 | 120.0° | 120.0° |
| C11 | C12 | H2 | H3 | 120.0° | 120.0° |
| C12 | C11 | N2 | H4 | 0.7° | 0.0° |
| C11 | N2 | C8 | H4 | 180.0° | 179.7° |
| C11 | N2 | C8 | C7 | 177.5° | 179.7° |
| N2 | C11 | C12 | H1 | 88.9° | 90.0° |
| N2 | C11 | C12 | H2 | 31.1° | 30.0° |
| N2 | C11 | C12 | H3 | 151.1° | 150.0° |
| O3 | C2 | C3 | N | 2.5° | 0.0° |
| O3 | C2 | C3 | C1 | 178.1° | 179.6° |
| O3 | C2 | C3 | C4 | 178.3° | 179.9° |
| O3 | C2 | C1 | C | 179.3° | 179.7° |
| O3 | C2 | C1 | H8 | 0.8° | 0.4° |
| C2 | O3 | C14 | H9 | 174.8° | 60.1° |
| C2 | O3 | C14 | H10 | 56.7° | 60.0° |
| N2 | C8 | C7 | N1 | 168.0° | 0.2° |
| N2 | C8 | C7 | O | 17.4° | 179.9° |
| C8 | C7 | N1 | C6 | 156.8° | 180.0° |
| C8 | C7 | N1 | O | 174.1° | 180.0° |
| C7 | C8 | N2 | H4 | 2.5° | 0.1° |
| C8 | C7 | N1 | H5 | 23.2° | 0.0° |
| N | C3 | C2 | C4 | 179.2° | 180.0° |
| N | C3 | C2 | C1 | 179.4° | 179.6° |
| C3 | N | C6 | N1 | 180.0° | 179.9° |
| C3 | N | C6 | S | 1.3° | 0.3° |
| N | C3 | C4 | S | 0.3° | 0.2° |
| N | C3 | C4 | C5 | 179.0° | 180.0° |
| C6 | N | C3 | C2 | 179.9° | 180.0° |
| N | C6 | N1 | S | 178.5° | 179.6° |
| N | C6 | N1 | C7 | 175.5° | 179.7° |
| C6 | N | C3 | C4 | 0.6° | 0.1° |
| N | C6 | S | C4 | 1.2° | 0.3° |
| N | C6 | N1 | H5 | 4.6° | 0.3° |
| C3 | C2 | C1 | C | 1.3° | 0.7° |
| C2 | C3 | C4 | S | 179.1° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | H8 | 178.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C2 | C1 | C | H8 | 180.0° | 179.3° |
| C2 | C1 | C | C5 | 2.1° | 0.5° |
| C2 | C1 | C | C13 | 177.8° | 179.5° |
| C6 | N1 | C7 | H5 | 180.0° | 179.9° |
| C6 | N1 | C7 | O | 17.3° | 0.1° |
| N1 | C6 | S | C4 | 179.7° | 180.0° |
| C7 | N1 | C6 | S | 6.1° | 0.1° |
| C3 | C4 | S | C6 | 0.8° | 0.3° |
| C3 | C4 | S | C5 | 178.7° | 179.8° |
| C3 | C4 | C5 | C | 0.4° | 0.2° |
| C3 | C4 | C5 | H6 | 179.7° | 179.7° |
| C6 | S | C4 | C5 | 179.5° | 180.0° |
| S | C6 | N1 | H5 | 173.9° | 180.0° |
| O | C7 | N1 | H5 | 162.7° | 180.0° |
| C1 | C | C5 | C4 | 1.5° | 0.0° |
| C1 | C | C5 | C13 | 175.6° | 180.0° |
| C1 | C | C13 | O1 | 6.2° | 0.0° |
| C1 | C | C13 | O2 | 167.8° | 180.0° |
| C1 | C | C5 | H6 | 178.5° | 180.0° |
| S | C4 | C5 | C | 178.2° | 180.0° |
| S | C4 | C5 | H6 | 1.8° | 0.0° |
| C4 | C5 | C | H6 | 180.0° | 180.0° |
| C4 | C5 | C | C13 | 177.1° | 180.0° |
| C5 | C | C13 | O1 | 178.0° | 180.0° |
| C5 | C | C13 | O2 | 8.0° | 0.0° |
| C5 | C | C1 | H8 | 178.0° | 179.7° |
| C | C13 | O1 | O2 | 174.3° | 179.9° |
| C13 | C | C5 | H6 | 2.9° | 0.0° |
| C | C13 | O2 | H7 | 174.1° | 180.0° |
| C13 | C | C1 | H8 | 2.2° | 0.3° |
| O1 | C13 | O2 | H7 | 0.0° | 0.1° |
| H1 | C12 | H2 | H3 | 120.0° | 120.1° |
| H11 | C20 | C19 | H12 | 0.2° | 0.1° |
| H12 | C19 | C18 | H13 | 0.3° | 0.1° |
| H13 | C18 | C17 | H14 | 0.1° | 0.0° |
| H14 | C17 | C16 | H15 | 1.0° | 0.2° |
