Q67
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C5 | sing | 1.74Å | 1.79Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| N1 | C10 | sing | 1.46Å | 1.46Å | |
| N1 | C4 | sing | 1.40Å | 1.36Å | |
| CL1 | C6 | sing | 1.74Å | 1.79Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | O13 | doub | 1.21Å | 1.22Å | |
| C12 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C15 | sing | 1.40Å | 1.37Å | |
| C15 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | O21 | sing | 1.35Å | 1.32Å | Aromatic |
| N3 | C22 | doub | 1.31Å | 1.37Å | Aromatic |
| O21 | C22 | sing | 1.35Å | 1.37Å | Aromatic |
| C22 | C24 | sing | 1.48Å | 1.48Å | |
| C29 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C28 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C26 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.08Å | 1.08Å | |
| C28 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C5 | C4 | 118.7° | 120.0° |
| CL2 | C5 | C6 | 120.3° | 120.1° |
| C11 | C10 | N1 | 110.5° | 109.5° |
| C11 | C10 | C12 | 109.6° | 109.5° |
| C11 | C10 | H1 | 108.3° | 109.4° |
| C10 | C11 | H2 | 109.5° | 109.4° |
| C10 | C11 | H3 | 109.4° | 109.5° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| C10 | N1 | C4 | 121.3° | 120.0° |
| N1 | C10 | C12 | 110.6° | 109.5° |
| N1 | C10 | H1 | 109.2° | 109.4° |
| C10 | N1 | H5 | 106.4° | 120.0° |
| N1 | C4 | C5 | 119.2° | 120.1° |
| N1 | C4 | C3 | 121.5° | 120.1° |
| C4 | N1 | H5 | 106.4° | 119.9° |
| CL1 | C6 | C5 | 119.9° | 120.0° |
| CL1 | C6 | C1 | 120.0° | 120.0° |
| C4 | C5 | C6 | 121.0° | 119.9° |
| C5 | C4 | C3 | 119.3° | 119.8° |
| C5 | C6 | C1 | 120.1° | 120.0° |
| C10 | C12 | O13 | 118.2° | 120.0° |
| C10 | C12 | N2 | 115.5° | 120.0° |
| C12 | C10 | H1 | 108.6° | 109.5° |
| C4 | C3 | C2 | 120.0° | 120.0° |
| C4 | C3 | H6 | 120.0° | 120.0° |
| C6 | C1 | C2 | 119.3° | 120.2° |
| C6 | C1 | H8 | 120.3° | 119.9° |
| C3 | C2 | C1 | 120.3° | 120.1° |
| C2 | C3 | H6 | 120.0° | 120.0° |
| C3 | C2 | H7 | 119.8° | 120.0° |
| C1 | C2 | H7 | 119.8° | 119.9° |
| C2 | C1 | H8 | 120.3° | 119.9° |
| O13 | C12 | N2 | 126.4° | 120.0° |
| C12 | N2 | C15 | 128.7° | 120.0° |
| C12 | N2 | H9 | 115.7° | 119.9° |
| N2 | C15 | C20 | 123.9° | 119.9° |
| N2 | C15 | C16 | 117.4° | 119.9° |
| C15 | N2 | H9 | 115.7° | 120.0° |
| C20 | C15 | C16 | 118.7° | 120.3° |
| C15 | C20 | C19 | 119.4° | 119.7° |
| C15 | C20 | H10 | 120.3° | 120.1° |
| C15 | C16 | C17 | 121.8° | 120.5° |
| C15 | C16 | H12 | 119.1° | 119.7° |
| C20 | C19 | C18 | 120.5° | 119.7° |
| C20 | C19 | N3 | 135.2° | 133.6° |
| C19 | C20 | H10 | 120.3° | 120.2° |
| C16 | C17 | C18 | 118.3° | 120.0° |
| C16 | C17 | H11 | 120.8° | 120.0° |
| C17 | C16 | H12 | 119.1° | 119.8° |
| C18 | C19 | N3 | 104.2° | 106.7° |
| C19 | C18 | C17 | 121.3° | 119.9° |
| C19 | C18 | O21 | 112.3° | 106.4° |
| C19 | N3 | C22 | 109.4° | 108.8° |
| C17 | C18 | O21 | 126.4° | 133.7° |
| C18 | C17 | H11 | 120.8° | 120.0° |
| C18 | O21 | C22 | 106.5° | 108.1° |
| N3 | C22 | O21 | 107.6° | 110.0° |
| N3 | C22 | C24 | 125.6° | 125.0° |
| O21 | C22 | C24 | 126.8° | 125.0° |
| C22 | C24 | C29 | 119.6° | 120.9° |
| C22 | C24 | C25 | 120.6° | 120.9° |
| C24 | C29 | C28 | 118.9° | 119.0° |
| C29 | C24 | C25 | 119.8° | 118.2° |
| C24 | C29 | H13 | 120.6° | 120.5° |
| C29 | C28 | N4 | 120.1° | 120.9° |
| C28 | C29 | H13 | 120.6° | 120.5° |
| C29 | C28 | H14 | 120.0° | 119.6° |
| C24 | C25 | C26 | 118.9° | 119.0° |
| C24 | C25 | H16 | 120.6° | 120.5° |
| C28 | N4 | C26 | 121.8° | 122.0° |
| N4 | C28 | H14 | 119.9° | 119.5° |
| C25 | C26 | N4 | 120.6° | 120.9° |
| C25 | C26 | H15 | 119.7° | 119.6° |
| C26 | C25 | H16 | 120.6° | 120.5° |
| N4 | C26 | H15 | 119.7° | 119.5° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H4 | 109.5° | 109.4° |
| H3 | C11 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C5 | C4 | N1 | 0.1° | 0.1° |
| CL2 | C5 | C6 | CL1 | 1.0° | 0.1° |
| CL2 | C5 | C4 | C6 | 179.5° | 179.9° |
| CL2 | C5 | C4 | C3 | 179.3° | 179.8° |
| CL2 | C5 | C6 | C1 | 179.0° | 179.9° |
| C11 | C10 | N1 | C12 | 121.6° | 120.0° |
| C11 | C10 | N1 | H1 | 119.0° | 119.9° |
| C11 | C10 | N1 | C4 | 166.7° | 84.9° |
| C11 | C10 | C12 | H1 | 118.1° | 120.0° |
| C11 | C10 | C12 | O13 | 92.1° | 120.0° |
| C11 | C10 | C12 | N2 | 88.3° | 59.7° |
| C10 | C11 | H2 | H3 | 120.0° | 120.0° |
| C10 | C11 | H2 | H4 | 120.0° | 120.0° |
| C10 | C11 | H3 | H4 | 120.0° | 120.0° |
| C11 | C10 | N1 | H5 | 71.7° | 95.0° |
| C10 | N1 | C4 | H5 | 121.6° | 180.0° |
| C10 | N1 | C4 | C5 | 171.8° | 179.7° |
| N1 | C10 | C12 | H1 | 119.8° | 120.0° |
| C10 | N1 | C4 | C3 | 7.6° | 0.0° |
| N1 | C10 | C12 | O13 | 30.0° | 0.0° |
| N1 | C10 | C12 | N2 | 149.6° | 179.8° |
| N1 | C10 | C11 | H2 | 180.0° | 60.0° |
| N1 | C10 | C11 | H3 | 60.0° | 180.0° |
| N1 | C10 | C11 | H4 | 60.0° | 59.9° |
| N1 | C4 | C5 | C3 | 179.4° | 179.7° |
| N1 | C4 | C5 | C6 | 179.6° | 180.0° |
| C4 | N1 | C10 | C12 | 71.8° | 155.0° |
| N1 | C4 | C3 | C2 | 179.7° | 180.0° |
| C4 | N1 | C10 | H1 | 47.7° | 35.0° |
| N1 | C4 | C3 | H6 | 0.4° | 0.1° |
| CL1 | C6 | C5 | C4 | 179.5° | 180.0° |
| CL1 | C6 | C5 | C1 | 180.0° | 180.0° |
| CL1 | C6 | C1 | C2 | 179.1° | 179.7° |
| CL1 | C6 | C1 | H8 | 0.8° | 0.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.3° |
| C5 | C4 | N1 | H5 | 50.1° | 0.3° |
| C5 | C4 | C3 | H6 | 179.7° | 179.8° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C5 | C6 | C1 | C2 | 0.9° | 0.3° |
| C5 | C6 | C1 | H8 | 179.1° | 180.0° |
| C10 | C12 | O13 | N2 | 179.5° | 179.7° |
| C10 | C12 | N2 | C15 | 179.1° | 174.5° |
| C12 | C10 | C11 | H2 | 57.8° | 60.0° |
| C12 | C10 | C11 | H3 | 177.8° | 60.0° |
| C12 | C10 | C11 | H4 | 62.2° | 180.0° |
| C12 | C10 | N1 | H5 | 49.9° | 25.0° |
| C10 | C12 | N2 | H9 | 0.9° | 5.5° |
| C4 | C3 | C2 | H6 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.7° | 0.0° |
| C3 | C4 | N1 | H5 | 129.2° | 180.0° |
| C4 | C3 | C2 | H7 | 179.3° | 180.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.3° |
| C6 | C1 | C2 | H8 | 180.0° | 179.7° |
| C6 | C1 | C2 | H7 | 179.0° | 179.7° |
| C3 | C2 | C1 | H7 | 180.0° | 180.0° |
| C3 | C2 | C1 | H8 | 179.0° | 180.0° |
| C1 | C2 | C3 | H6 | 179.3° | 179.9° |
| O13 | C12 | N2 | C15 | 0.4° | 5.3° |
| O13 | C12 | C10 | H1 | 149.8° | 120.0° |
| O13 | C12 | N2 | H9 | 179.5° | 174.7° |
| C12 | N2 | C15 | H9 | 180.0° | 180.0° |
| C12 | N2 | C15 | C20 | 11.4° | 146.7° |
| C12 | N2 | C15 | C16 | 169.8° | 33.6° |
| N2 | C12 | C10 | H1 | 29.8° | 60.2° |
| N2 | C15 | C20 | C16 | 178.7° | 179.7° |
| N2 | C15 | C20 | C19 | 179.8° | 180.0° |
| N2 | C15 | C16 | C17 | 179.9° | 179.8° |
| N2 | C15 | C20 | H10 | 0.2° | 0.1° |
| N2 | C15 | C16 | H12 | 0.1° | 0.0° |
| C15 | C20 | C19 | H10 | 180.0° | 180.0° |
| C20 | C15 | C16 | C17 | 1.1° | 0.5° |
| C15 | C20 | C19 | C18 | 0.5° | 0.0° |
| C15 | C20 | C19 | N3 | 179.6° | 180.0° |
| C20 | C15 | N2 | H9 | 168.6° | 33.3° |
| C20 | C15 | C16 | H12 | 178.9° | 179.7° |
| C16 | C15 | C20 | C19 | 1.0° | 0.3° |
| C15 | C16 | C17 | H12 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.6° | 0.5° |
| C16 | C15 | N2 | H9 | 10.2° | 146.4° |
| C16 | C15 | C20 | H10 | 179.0° | 179.8° |
| C15 | C16 | C17 | H11 | 179.4° | 179.7° |
| C20 | C19 | C18 | N3 | 179.9° | 180.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.0° |
| C20 | C19 | C18 | O21 | 179.7° | 180.0° |
| C20 | C19 | N3 | C22 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.3° |
| C16 | C17 | C18 | H11 | 180.0° | 179.8° |
| C16 | C17 | C18 | O21 | 179.6° | 179.8° |
| C19 | C18 | C17 | O21 | 179.6° | 179.9° |
| C18 | C19 | N3 | C22 | 0.1° | 0.0° |
| C19 | C18 | O21 | C22 | 0.4° | 0.1° |
| C18 | C19 | C20 | H10 | 179.5° | 180.0° |
| C19 | C18 | C17 | H11 | 180.0° | 180.0° |
| N3 | C19 | C18 | C17 | 179.9° | 180.0° |
| N3 | C19 | C18 | O21 | 0.2° | 0.0° |
| C19 | N3 | C22 | O21 | 0.4° | 0.1° |
| C19 | N3 | C22 | C24 | 179.1° | 179.9° |
| N3 | C19 | C20 | H10 | 0.4° | 0.0° |
| C17 | C18 | O21 | C22 | 179.9° | 180.0° |
| C18 | C17 | C16 | H12 | 179.5° | 179.7° |
| C18 | O21 | C22 | N3 | 0.5° | 0.1° |
| C18 | O21 | C22 | C24 | 179.2° | 179.9° |
| O21 | C18 | C17 | H11 | 0.4° | 0.0° |
| N3 | C22 | O21 | C24 | 178.7° | 179.8° |
| N3 | C22 | C24 | C29 | 0.7° | 0.4° |
| N3 | C22 | C24 | C25 | 178.3° | 180.0° |
| O21 | C22 | C24 | C29 | 179.1° | 179.8° |
| O21 | C22 | C24 | C25 | 0.1° | 0.2° |
| C22 | C24 | C29 | C25 | 179.0° | 179.7° |
| C22 | C24 | C29 | C28 | 179.2° | 179.9° |
| C22 | C24 | C25 | C26 | 179.0° | 179.8° |
| C22 | C24 | C29 | H13 | 0.9° | 0.1° |
| C22 | C24 | C25 | H16 | 1.0° | 0.1° |
| C24 | C29 | C28 | H13 | 180.0° | 180.0° |
| C24 | C29 | C28 | N4 | 0.4° | 0.0° |
| C29 | C24 | C25 | C26 | 0.0° | 0.5° |
| C24 | C29 | C28 | H14 | 179.6° | 180.0° |
| C29 | C24 | C25 | H16 | 180.0° | 179.8° |
| C28 | C29 | C24 | C25 | 0.1° | 0.3° |
| C29 | C28 | N4 | H14 | 180.0° | 179.9° |
| C29 | C28 | N4 | C26 | 0.6° | 0.0° |
| C24 | C25 | C26 | H16 | 180.0° | 179.7° |
| C24 | C25 | C26 | N4 | 0.2° | 0.5° |
| C25 | C24 | C29 | H13 | 179.9° | 179.8° |
| C24 | C25 | C26 | H15 | 179.9° | 179.7° |
| C28 | N4 | C26 | C25 | 0.4° | 0.3° |
| N4 | C28 | C29 | H13 | 179.6° | 180.0° |
| C28 | N4 | C26 | H15 | 179.6° | 179.9° |
| C25 | C26 | N4 | H15 | 180.0° | 179.8° |
| C26 | N4 | C28 | H14 | 179.4° | 180.0° |
| N4 | C26 | C25 | H16 | 179.9° | 179.8° |
| H1 | C10 | C11 | H2 | 60.5° | 180.0° |
| H1 | C10 | C11 | H3 | 59.5° | 60.0° |
| H1 | C10 | C11 | H4 | 179.5° | 60.0° |
| H1 | C10 | N1 | H5 | 169.3° | 145.1° |
| H2 | C11 | H3 | H4 | 120.0° | 120.0° |
| H6 | C3 | C2 | H7 | 0.7° | 0.1° |
| H7 | C2 | C1 | H8 | 1.0° | 0.0° |
| H11 | C17 | C16 | H12 | 0.6° | 0.1° |
| H13 | C29 | C28 | H14 | 0.4° | 0.1° |
| H15 | C26 | C25 | H16 | 0.1° | 0.0° |
