4R6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.51Å | 1.49Å | |
| N2 | C17 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | O3 | sing | 1.21Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C16 | sing | 1.34Å | 1.35Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C16 | C19 | sing | 1.51Å | 1.48Å | |
| C8 | N1 | sing | 1.40Å | 1.41Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 1.74Å | |
| C14 | O1 | sing | 1.43Å | 1.45Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C7 | C1 | sing | 1.48Å | 1.50Å | |
| C7 | O2 | doub | 1.22Å | 1.23Å | |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | N2 | 120.0° | 126.8° |
| C18 | C17 | C15 | 129.3° | 126.8° |
| C17 | C18 | H10 | 109.5° | 109.4° |
| C17 | C18 | H11 | 109.5° | 109.5° |
| C17 | C18 | H12 | 109.5° | 109.5° |
| C17 | N2 | O3 | 106.2° | 111.6° |
| N2 | C17 | C15 | 110.8° | 106.4° |
| N2 | O3 | C16 | 108.5° | 111.6° |
| C13 | C12 | C11 | 120.8° | 120.1° |
| C12 | C13 | C8 | 120.0° | 120.0° |
| C12 | C13 | H5 | 120.0° | 120.0° |
| C13 | C12 | H7 | 119.6° | 120.0° |
| C12 | C11 | C10 | 118.6° | 120.1° |
| C12 | C11 | H6 | 120.7° | 120.0° |
| C11 | C12 | H7 | 119.6° | 120.0° |
| C17 | C15 | C16 | 106.1° | 104.0° |
| C17 | C15 | C14 | 126.2° | 128.0° |
| C13 | C8 | N1 | 117.7° | 120.1° |
| C13 | C8 | C9 | 119.8° | 119.9° |
| C8 | C13 | H5 | 120.0° | 120.0° |
| C11 | C10 | C9 | 122.1° | 120.1° |
| C11 | C10 | CL1 | 119.2° | 120.0° |
| C10 | C11 | H6 | 120.7° | 119.9° |
| O3 | C16 | C15 | 108.5° | 106.5° |
| O3 | C16 | C19 | 116.6° | 126.7° |
| C16 | C15 | C14 | 127.7° | 128.0° |
| C15 | C16 | C19 | 134.9° | 126.8° |
| C15 | C14 | O1 | 110.0° | 109.4° |
| C15 | C14 | H8 | 109.4° | 109.5° |
| C15 | C14 | H9 | 109.3° | 109.4° |
| C16 | C19 | H13 | 109.5° | 109.4° |
| C16 | C19 | H14 | 109.5° | 109.5° |
| C16 | C19 | H15 | 109.5° | 109.5° |
| N1 | C8 | C9 | 122.5° | 120.1° |
| C8 | N1 | C7 | 128.9° | 120.0° |
| C8 | N1 | H1 | 115.5° | 120.0° |
| C8 | C9 | C10 | 118.7° | 119.9° |
| C8 | C9 | H17 | 120.7° | 120.1° |
| C9 | C10 | CL1 | 118.7° | 119.9° |
| C10 | C9 | H17 | 120.6° | 120.0° |
| C14 | O1 | C2 | 116.9° | 117.0° |
| O1 | C14 | H8 | 109.3° | 109.5° |
| O1 | C14 | H9 | 109.3° | 109.5° |
| N1 | C7 | C1 | 115.8° | 120.0° |
| N1 | C7 | O2 | 124.1° | 120.0° |
| C7 | N1 | H1 | 115.6° | 120.0° |
| O1 | C2 | C1 | 116.0° | 120.1° |
| O1 | C2 | C3 | 123.9° | 120.2° |
| C1 | C7 | O2 | 120.1° | 120.0° |
| C7 | C1 | C2 | 125.7° | 120.2° |
| C7 | C1 | C6 | 115.9° | 120.1° |
| C1 | C2 | C3 | 120.1° | 119.7° |
| C2 | C1 | C6 | 118.3° | 119.6° |
| C2 | C3 | C4 | 119.9° | 120.1° |
| C2 | C3 | H16 | 120.1° | 120.0° |
| C1 | C6 | C5 | 121.0° | 119.9° |
| C1 | C6 | H4 | 119.5° | 120.1° |
| C3 | C4 | C5 | 120.8° | 120.4° |
| C3 | C4 | H2 | 119.6° | 119.8° |
| C4 | C3 | H16 | 120.1° | 119.9° |
| C6 | C5 | C4 | 119.9° | 120.3° |
| C6 | C5 | H3 | 120.0° | 119.8° |
| C5 | C6 | H4 | 119.5° | 120.0° |
| C5 | C4 | H2 | 119.6° | 119.8° |
| C4 | C5 | H3 | 120.1° | 119.9° |
| H8 | C14 | H9 | 109.4° | 109.5° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H10 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.4° | 109.5° |
| H13 | C19 | H15 | 109.5° | 109.4° |
| H14 | C19 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | N2 | C15 | 179.8° | 180.0° |
| C18 | C17 | N2 | O3 | 180.0° | 179.8° |
| C18 | C17 | C15 | C16 | 180.0° | 180.0° |
| C18 | C17 | C15 | C14 | 0.3° | 0.2° |
| C17 | C18 | H10 | H11 | 120.0° | 120.0° |
| C17 | C18 | H10 | H12 | 120.0° | 120.0° |
| C17 | C18 | H11 | H12 | 120.0° | 120.0° |
| C17 | N2 | O3 | C16 | 0.0° | 0.4° |
| N2 | C17 | C15 | C16 | 0.3° | 0.0° |
| N2 | C17 | C15 | C14 | 180.0° | 179.7° |
| N2 | C17 | C18 | H10 | 0.0° | 90.0° |
| N2 | C17 | C18 | H11 | 120.0° | 30.0° |
| N2 | C17 | C18 | H12 | 120.0° | 150.0° |
| O3 | N2 | C17 | C15 | 0.2° | 0.3° |
| N2 | O3 | C16 | C15 | 0.2° | 0.4° |
| N2 | O3 | C16 | C19 | 179.8° | 179.6° |
| C13 | C12 | C11 | H7 | 180.0° | 179.9° |
| C12 | C13 | C8 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.3° |
| C12 | C13 | C8 | N1 | 179.9° | 180.0° |
| C12 | C13 | C8 | C9 | 0.0° | 0.2° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.0° | 0.0° |
| C12 | C11 | C10 | H6 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 0.1° | 0.3° |
| C12 | C11 | C10 | CL1 | 180.0° | 179.7° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C17 | C15 | C16 | O3 | 0.3° | 0.2° |
| C17 | C15 | C16 | C14 | 179.7° | 179.8° |
| C17 | C15 | C16 | C19 | 179.9° | 179.8° |
| C17 | C15 | C14 | O1 | 139.4° | 90.3° |
| C17 | C15 | C14 | H8 | 19.3° | 29.7° |
| C17 | C15 | C14 | H9 | 100.5° | 149.7° |
| C15 | C17 | C18 | H10 | 179.7° | 90.0° |
| C15 | C17 | C18 | H11 | 59.7° | 150.0° |
| C15 | C17 | C18 | H12 | 60.3° | 30.0° |
| C13 | C8 | N1 | C9 | 179.9° | 179.8° |
| C13 | C8 | C9 | C10 | 0.1° | 0.2° |
| C13 | C8 | N1 | C7 | 172.6° | 144.7° |
| C13 | C8 | N1 | H1 | 7.3° | 35.7° |
| C8 | C13 | C12 | H7 | 180.0° | 179.9° |
| C13 | C8 | C9 | H17 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C11 | C10 | C9 | CL1 | 180.0° | 180.0° |
| C10 | C11 | C12 | H7 | 180.0° | 179.8° |
| C11 | C10 | C9 | H17 | 180.0° | 179.9° |
| O3 | C16 | C15 | C19 | 179.6° | 180.0° |
| O3 | C16 | C15 | C14 | 179.9° | 180.0° |
| O3 | C16 | C19 | H13 | 0.0° | 90.0° |
| O3 | C16 | C19 | H14 | 120.0° | 30.0° |
| O3 | C16 | C19 | H15 | 120.0° | 150.1° |
| C16 | C15 | C14 | O1 | 40.2° | 90.0° |
| C16 | C15 | C14 | H8 | 160.3° | 150.0° |
| C16 | C15 | C14 | H9 | 79.9° | 30.0° |
| C15 | C16 | C19 | H13 | 179.6° | 90.0° |
| C15 | C16 | C19 | H14 | 60.4° | 150.0° |
| C15 | C16 | C19 | H15 | 59.5° | 29.9° |
| C14 | C15 | C16 | C19 | 0.5° | 0.0° |
| C15 | C14 | O1 | H8 | 120.1° | 120.0° |
| C15 | C14 | O1 | H9 | 120.1° | 120.0° |
| C15 | C14 | O1 | C2 | 172.3° | 180.0° |
| C15 | C14 | H8 | H9 | 119.8° | 120.0° |
| C16 | C19 | H13 | H14 | 120.0° | 120.0° |
| C16 | C19 | H13 | H15 | 120.0° | 119.9° |
| C16 | C19 | H14 | H15 | 120.0° | 120.0° |
| N1 | C8 | C9 | C10 | 179.9° | 180.0° |
| C8 | N1 | C7 | H1 | 180.0° | 179.7° |
| C8 | N1 | C7 | C1 | 170.9° | 175.6° |
| C8 | N1 | C7 | O2 | 8.2° | 4.3° |
| N1 | C8 | C13 | H5 | 0.1° | 0.0° |
| N1 | C8 | C9 | H17 | 0.1° | 0.1° |
| C8 | C9 | C10 | H17 | 180.0° | 179.9° |
| C8 | C9 | C10 | CL1 | 179.9° | 180.0° |
| C9 | C8 | N1 | C7 | 7.4° | 35.1° |
| C9 | C8 | N1 | H1 | 172.6° | 144.6° |
| C9 | C8 | C13 | H5 | 180.0° | 179.8° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| CL1 | C10 | C11 | H6 | 0.0° | 0.0° |
| CL1 | C10 | C9 | H17 | 0.0° | 0.1° |
| C14 | O1 | C2 | C1 | 176.2° | 180.0° |
| C14 | O1 | C2 | C3 | 5.0° | 0.2° |
| O1 | C14 | H8 | H9 | 119.7° | 120.0° |
| N1 | C7 | C1 | O2 | 179.2° | 180.0° |
| N1 | C7 | C1 | C2 | 11.3° | 180.0° |
| N1 | C7 | C1 | C6 | 167.5° | 0.1° |
| O1 | C2 | C1 | C7 | 1.3° | 0.0° |
| O1 | C2 | C1 | C3 | 178.8° | 179.7° |
| O1 | C2 | C1 | C6 | 179.9° | 179.9° |
| O1 | C2 | C3 | C4 | 179.6° | 179.7° |
| C2 | O1 | C14 | H8 | 67.6° | 60.0° |
| C2 | O1 | C14 | H9 | 52.2° | 60.0° |
| O1 | C2 | C3 | H16 | 0.4° | 0.2° |
| C7 | C1 | C2 | C6 | 178.7° | 179.9° |
| C7 | C1 | C2 | C3 | 179.8° | 179.7° |
| C7 | C1 | C6 | C5 | 179.7° | 180.0° |
| C1 | C7 | N1 | H1 | 9.1° | 4.7° |
| C7 | C1 | C6 | H4 | 0.3° | 0.0° |
| O2 | C7 | C1 | C2 | 167.9° | 0.0° |
| O2 | C7 | C1 | C6 | 13.3° | 180.0° |
| O2 | C7 | N1 | H1 | 171.8° | 175.3° |
| C1 | C2 | C3 | C4 | 0.8° | 0.6° |
| C2 | C1 | C6 | C5 | 0.9° | 0.1° |
| C2 | C1 | C6 | H4 | 179.1° | 180.0° |
| C1 | C2 | C3 | H16 | 179.2° | 179.9° |
| C3 | C2 | C1 | C6 | 1.1° | 0.3° |
| C2 | C3 | C4 | H16 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.3° | 0.6° |
| C2 | C3 | C4 | H2 | 179.7° | 179.7° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | H3 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | H3 | 179.9° | 179.8° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | H4 | 179.6° | 180.0° |
| C5 | C4 | C3 | H16 | 179.7° | 180.0° |
| H2 | C4 | C5 | H3 | 0.1° | 0.0° |
| H2 | C4 | C3 | H16 | 0.3° | 0.2° |
| H3 | C5 | C6 | H4 | 0.4° | 0.0° |
| H5 | C13 | C12 | H7 | 0.0° | 0.1° |
| H6 | C11 | C12 | H7 | 0.0° | 0.1° |
| H10 | C18 | H11 | H12 | 120.0° | 120.0° |
| H13 | C19 | H14 | H15 | 120.0° | 120.0° |
