3KQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | O18 | sing | 1.43Å | 1.43Å | |
| O18 | C15 | sing | 1.36Å | 1.37Å | |
| C21 | O20 | sing | 1.43Å | 1.43Å | |
| C15 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.50Å | Aromatic |
| O20 | C16 | sing | 1.36Å | 1.38Å | |
| C14 | C13 | sing | 1.36Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.50Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C12 | sing | 1.41Å | 1.49Å | Aromatic |
| C17 | O22 | sing | 1.36Å | 1.38Å | |
| C12 | C10 | sing | 1.47Å | 1.50Å | |
| C23 | O22 | sing | 1.43Å | 1.43Å | |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| O25 | C24 | doub | 1.21Å | 1.22Å | |
| C24 | N26 | sing | 1.35Å | 1.34Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C10 | O11 | doub | 1.21Å | 1.22Å | |
| C9 | C1 | sing | 1.51Å | 1.52Å | |
| N26 | C27 | sing | 1.46Å | 1.46Å | |
| CL7 | C6 | sing | 1.74Å | 1.79Å | |
| C1 | C6 | doub | 1.39Å | 1.48Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.48Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| CL8 | C2 | sing | 1.74Å | 1.78Å | |
| C29 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C33 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N26 | H3 | sing | 0.97Å | 1.00Å | |
| C27 | H4 | sing | 1.09Å | 1.10Å | |
| C27 | H5 | sing | 1.09Å | 1.10Å | |
| C33 | H6 | sing | 1.08Å | 1.08Å | |
| C32 | H7 | sing | 1.08Å | 1.08Å | |
| C31 | H8 | sing | 1.08Å | 1.08Å | |
| C30 | H9 | sing | 1.08Å | 1.08Å | |
| C29 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O18 | C15 | 123.1° | 117.0° |
| O18 | C19 | H16 | 109.5° | 109.5° |
| O18 | C19 | H17 | 109.5° | 109.5° |
| O18 | C19 | H18 | 109.4° | 109.4° |
| O18 | C15 | C14 | 119.8° | 119.9° |
| O18 | C15 | C16 | 120.3° | 119.8° |
| C21 | O20 | C16 | 121.2° | 117.0° |
| O20 | C21 | H13 | 109.5° | 109.5° |
| O20 | C21 | H14 | 109.5° | 109.5° |
| O20 | C21 | H15 | 109.4° | 109.5° |
| C14 | C15 | C16 | 119.9° | 120.3° |
| C15 | C14 | C13 | 122.5° | 120.4° |
| C15 | C14 | H19 | 118.8° | 119.7° |
| C15 | C16 | O20 | 121.9° | 120.1° |
| C15 | C16 | C17 | 117.3° | 119.9° |
| O20 | C16 | C17 | 120.8° | 120.0° |
| C14 | C13 | C12 | 121.7° | 120.2° |
| C13 | C14 | H19 | 118.7° | 119.8° |
| C14 | C13 | H20 | 119.1° | 119.9° |
| C16 | C17 | C12 | 118.0° | 119.6° |
| C16 | C17 | O22 | 122.7° | 120.2° |
| C13 | C12 | C17 | 120.6° | 119.7° |
| C13 | C12 | C10 | 120.2° | 120.1° |
| C12 | C13 | H20 | 119.2° | 120.0° |
| C12 | C17 | O22 | 119.3° | 120.2° |
| C17 | C12 | C10 | 119.2° | 120.2° |
| C17 | O22 | C23 | 123.2° | 117.0° |
| C12 | C10 | C9 | 119.9° | 120.0° |
| C12 | C10 | O11 | 118.2° | 120.0° |
| O22 | C23 | C24 | 113.5° | 109.5° |
| O22 | C23 | H11 | 108.5° | 109.4° |
| O22 | C23 | H12 | 108.5° | 109.5° |
| C23 | C24 | O25 | 118.0° | 120.0° |
| C23 | C24 | N26 | 118.6° | 120.0° |
| C24 | C23 | H11 | 108.4° | 109.4° |
| C24 | C23 | H12 | 108.4° | 109.5° |
| O25 | C24 | N26 | 123.3° | 120.0° |
| C24 | N26 | C27 | 122.0° | 120.0° |
| C24 | N26 | H3 | 119.0° | 120.0° |
| C9 | C10 | O11 | 121.8° | 120.0° |
| C10 | C9 | C1 | 112.0° | 109.5° |
| C10 | C9 | H21 | 108.8° | 109.5° |
| C10 | C9 | H22 | 108.8° | 109.5° |
| C9 | C1 | C6 | 122.2° | 120.8° |
| C9 | C1 | C2 | 121.7° | 120.8° |
| C1 | C9 | H21 | 108.8° | 109.5° |
| C1 | C9 | H22 | 108.9° | 109.5° |
| N26 | C27 | C28 | 112.5° | 109.5° |
| C27 | N26 | H3 | 119.0° | 120.0° |
| N26 | C27 | H4 | 108.7° | 109.5° |
| N26 | C27 | H5 | 108.7° | 109.5° |
| CL7 | C6 | C1 | 120.4° | 120.4° |
| CL7 | C6 | C5 | 121.1° | 120.4° |
| C6 | C1 | C2 | 116.1° | 118.4° |
| C1 | C6 | C5 | 118.5° | 119.2° |
| C1 | C2 | CL8 | 120.0° | 120.4° |
| C1 | C2 | C3 | 119.4° | 119.2° |
| C27 | C28 | C29 | 121.4° | 120.0° |
| C27 | C28 | C33 | 119.4° | 120.0° |
| C28 | C27 | H4 | 108.7° | 109.4° |
| C28 | C27 | H5 | 108.7° | 109.5° |
| C6 | C5 | N4 | 122.1° | 120.8° |
| C6 | C5 | H2 | 118.9° | 119.6° |
| CL8 | C2 | C3 | 120.6° | 120.4° |
| C28 | C29 | C30 | 120.4° | 120.0° |
| C29 | C28 | C33 | 119.2° | 120.0° |
| C28 | C29 | H10 | 119.8° | 120.1° |
| C29 | C30 | C31 | 119.8° | 120.0° |
| C29 | C30 | H9 | 120.1° | 120.1° |
| C30 | C29 | H10 | 119.8° | 119.9° |
| C2 | C3 | N4 | 121.4° | 120.8° |
| C2 | C3 | H1 | 119.3° | 119.6° |
| C28 | C33 | C32 | 120.7° | 120.0° |
| C28 | C33 | H6 | 119.6° | 120.0° |
| C30 | C31 | C32 | 120.3° | 120.0° |
| C30 | C31 | H8 | 119.9° | 120.0° |
| C31 | C30 | H9 | 120.1° | 119.9° |
| C5 | N4 | C3 | 122.5° | 121.7° |
| N4 | C5 | H2 | 119.0° | 119.6° |
| N4 | C3 | H1 | 119.4° | 119.6° |
| C33 | C32 | C31 | 119.7° | 120.0° |
| C32 | C33 | H6 | 119.7° | 120.0° |
| C33 | C32 | H7 | 120.1° | 120.0° |
| C31 | C32 | H7 | 120.2° | 120.0° |
| C32 | C31 | H8 | 119.8° | 120.0° |
| H4 | C27 | H5 | 109.4° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.4° |
| H13 | C21 | H15 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H18 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.4° |
| H21 | C9 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | O18 | C15 | C14 | 0.4° | 0.1° |
| C19 | O18 | C15 | C16 | 179.7° | 180.0° |
| O18 | C19 | H16 | H17 | 120.0° | 120.0° |
| O18 | C19 | H16 | H18 | 120.0° | 120.0° |
| O18 | C19 | H17 | H18 | 119.9° | 119.9° |
| O18 | C15 | C14 | C16 | 179.3° | 179.9° |
| O18 | C15 | C16 | O20 | 0.0° | 0.0° |
| O18 | C15 | C14 | C13 | 179.7° | 179.9° |
| O18 | C15 | C16 | C17 | 179.5° | 179.9° |
| C15 | O18 | C19 | H16 | 180.0° | 59.9° |
| C15 | O18 | C19 | H17 | 60.0° | 180.0° |
| C15 | O18 | C19 | H18 | 60.0° | 60.1° |
| O18 | C15 | C14 | H19 | 0.3° | 0.0° |
| C21 | O20 | C16 | C15 | 98.0° | 87.2° |
| C21 | O20 | C16 | C17 | 82.5° | 92.7° |
| O20 | C21 | H13 | H14 | 120.0° | 120.0° |
| O20 | C21 | H13 | H15 | 120.0° | 120.0° |
| O20 | C21 | H14 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | O20 | 179.4° | 180.0° |
| C15 | C14 | C13 | H19 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | H20 | 179.8° | 180.0° |
| C15 | C16 | O20 | C17 | 179.5° | 179.9° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C15 | C16 | C17 | C12 | 0.4° | 0.1° |
| C15 | C16 | C17 | O22 | 180.0° | 179.7° |
| C16 | C15 | C14 | H19 | 179.6° | 180.0° |
| O20 | C16 | C17 | C12 | 179.9° | 180.0° |
| O20 | C16 | C17 | O22 | 0.5° | 0.2° |
| C16 | O20 | C21 | H13 | 180.0° | 55.3° |
| C16 | O20 | C21 | H14 | 60.0° | 175.3° |
| C16 | O20 | C21 | H15 | 60.0° | 64.7° |
| C14 | C13 | C12 | H20 | 180.0° | 179.9° |
| C14 | C13 | C12 | C17 | 0.4° | 0.1° |
| C14 | C13 | C12 | C10 | 179.7° | 179.7° |
| C16 | C17 | C12 | C13 | 0.6° | 0.1° |
| C16 | C17 | C12 | O22 | 179.6° | 179.8° |
| C16 | C17 | C12 | C10 | 179.4° | 179.7° |
| C16 | C17 | O22 | C23 | 41.7° | 84.3° |
| C13 | C12 | C17 | C10 | 179.9° | 179.6° |
| C13 | C12 | C17 | O22 | 179.7° | 179.7° |
| C13 | C12 | C10 | C9 | 30.5° | 0.4° |
| C13 | C12 | C10 | O11 | 151.1° | 179.7° |
| C12 | C13 | C14 | H19 | 179.9° | 180.0° |
| C12 | C17 | O22 | C23 | 138.7° | 96.0° |
| C17 | C12 | C10 | C9 | 149.6° | 180.0° |
| C17 | C12 | C10 | O11 | 28.8° | 0.1° |
| C17 | C12 | C13 | H20 | 179.6° | 180.0° |
| O22 | C17 | C12 | C10 | 0.2° | 0.1° |
| C17 | O22 | C23 | C24 | 117.8° | 177.2° |
| C17 | O22 | C23 | H11 | 2.8° | 57.3° |
| C17 | O22 | C23 | H12 | 121.7° | 62.7° |
| C12 | C10 | C9 | O11 | 178.3° | 179.9° |
| C12 | C10 | C9 | C1 | 176.0° | 179.9° |
| C10 | C12 | C13 | H20 | 0.3° | 0.4° |
| C12 | C10 | C9 | H21 | 55.7° | 60.0° |
| C12 | C10 | C9 | H22 | 63.6° | 59.9° |
| O22 | C23 | C24 | H11 | 120.6° | 119.9° |
| O22 | C23 | C24 | H12 | 120.6° | 120.0° |
| O22 | C23 | C24 | O25 | 171.5° | 0.0° |
| O22 | C23 | C24 | N26 | 8.2° | 180.0° |
| O22 | C23 | H11 | H12 | 118.2° | 120.0° |
| C23 | C24 | O25 | N26 | 179.7° | 180.0° |
| C23 | C24 | N26 | C27 | 152.0° | 179.9° |
| C23 | C24 | N26 | H3 | 27.9° | 0.0° |
| C24 | C23 | H11 | H12 | 118.2° | 120.1° |
| O25 | C24 | N26 | C27 | 28.3° | 0.0° |
| O25 | C24 | N26 | H3 | 151.7° | 179.9° |
| O25 | C24 | C23 | H11 | 51.0° | 120.0° |
| O25 | C24 | C23 | H12 | 67.9° | 120.0° |
| C24 | N26 | C27 | H3 | 180.0° | 179.9° |
| C24 | N26 | C27 | C28 | 130.4° | 180.0° |
| C24 | N26 | C27 | H4 | 109.1° | 60.0° |
| C24 | N26 | C27 | H5 | 10.0° | 60.0° |
| N26 | C24 | C23 | H11 | 128.7° | 60.1° |
| N26 | C24 | C23 | H12 | 112.4° | 60.0° |
| C10 | C9 | C1 | H21 | 120.4° | 120.0° |
| C10 | C9 | C1 | H22 | 120.4° | 120.0° |
| C10 | C9 | C1 | C6 | 80.9° | 90.0° |
| C10 | C9 | C1 | C2 | 98.6° | 89.7° |
| C10 | C9 | H21 | H22 | 118.8° | 120.0° |
| O11 | C10 | C9 | C1 | 2.3° | 0.0° |
| O11 | C10 | C9 | H21 | 122.7° | 120.0° |
| O11 | C10 | C9 | H22 | 118.1° | 120.0° |
| C9 | C1 | C6 | CL7 | 0.6° | 0.3° |
| C9 | C1 | C6 | C2 | 179.6° | 179.7° |
| C9 | C1 | C6 | C5 | 179.9° | 179.7° |
| C9 | C1 | C2 | CL8 | 0.6° | 0.3° |
| C9 | C1 | C2 | C3 | 179.7° | 179.7° |
| C1 | C9 | H21 | H22 | 118.9° | 120.0° |
| N26 | C27 | C28 | H4 | 120.5° | 120.0° |
| N26 | C27 | C28 | H5 | 120.5° | 120.1° |
| N26 | C27 | C28 | C29 | 13.9° | 90.3° |
| N26 | C27 | C28 | C33 | 165.9° | 90.0° |
| N26 | C27 | H4 | H5 | 118.6° | 120.1° |
| CL7 | C6 | C1 | C5 | 179.4° | 180.0° |
| CL7 | C6 | C1 | C2 | 179.8° | 180.0° |
| CL7 | C6 | C5 | N4 | 179.8° | 179.9° |
| CL7 | C6 | C5 | H2 | 0.2° | 0.0° |
| C6 | C1 | C2 | CL8 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C6 | C5 | N4 | 0.8° | 0.1° |
| C1 | C6 | C5 | H2 | 179.1° | 180.0° |
| C6 | C1 | C9 | H21 | 39.5° | 150.0° |
| C6 | C1 | C9 | H22 | 158.7° | 30.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C1 | C2 | CL8 | C3 | 179.7° | 180.0° |
| C1 | C2 | C3 | N4 | 0.0° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | C9 | H21 | 141.0° | 30.3° |
| C2 | C1 | C9 | H22 | 21.7° | 150.3° |
| C27 | C28 | C29 | C33 | 179.8° | 179.7° |
| C27 | C28 | C29 | C30 | 179.5° | 179.7° |
| C27 | C28 | C33 | C32 | 179.3° | 180.0° |
| C28 | C27 | N26 | H3 | 49.5° | 0.1° |
| C28 | C27 | H4 | H5 | 118.6° | 119.9° |
| C27 | C28 | C33 | H6 | 0.7° | 0.0° |
| C27 | C28 | C29 | H10 | 0.4° | 0.0° |
| C6 | C5 | N4 | H2 | 180.0° | 179.9° |
| C6 | C5 | N4 | C3 | 0.8° | 0.1° |
| CL8 | C2 | C3 | N4 | 179.7° | 179.9° |
| CL8 | C2 | C3 | H1 | 0.3° | 0.0° |
| C28 | C29 | C30 | H10 | 180.0° | 179.7° |
| C28 | C29 | C30 | C31 | 0.1° | 0.6° |
| C29 | C28 | C33 | C32 | 0.5° | 0.3° |
| C29 | C28 | C27 | H4 | 134.3° | 149.7° |
| C29 | C28 | C27 | H5 | 106.6° | 29.7° |
| C29 | C28 | C33 | H6 | 179.5° | 179.7° |
| C28 | C29 | C30 | H9 | 179.9° | 179.7° |
| C30 | C29 | C28 | C33 | 0.2° | 0.6° |
| C29 | C30 | C31 | H9 | 180.0° | 179.7° |
| C29 | C30 | C31 | C32 | 0.1° | 0.3° |
| C29 | C30 | C31 | H8 | 179.9° | 179.8° |
| C2 | C3 | N4 | C5 | 0.3° | 0.1° |
| C2 | C3 | N4 | H1 | 180.0° | 179.9° |
| C28 | C33 | C32 | H6 | 180.0° | 180.0° |
| C28 | C33 | C32 | C31 | 0.6° | 0.0° |
| C33 | C28 | C27 | H4 | 45.5° | 30.0° |
| C33 | C28 | C27 | H5 | 73.6° | 150.0° |
| C28 | C33 | C32 | H7 | 179.4° | 180.0° |
| C33 | C28 | C29 | H10 | 179.8° | 179.7° |
| C30 | C31 | C32 | C33 | 0.4° | 0.0° |
| C30 | C31 | C32 | H8 | 180.0° | 179.9° |
| C30 | C31 | C32 | H7 | 179.6° | 180.0° |
| C31 | C30 | C29 | H10 | 180.0° | 179.7° |
| C5 | N4 | C3 | H1 | 179.7° | 180.0° |
| C3 | N4 | C5 | H2 | 179.2° | 180.0° |
| C33 | C32 | C31 | H7 | 180.0° | 180.0° |
| C33 | C32 | C31 | H8 | 179.6° | 179.9° |
| C31 | C32 | C33 | H6 | 179.4° | 180.0° |
| C32 | C31 | C30 | H9 | 179.8° | 179.9° |
| H3 | N26 | C27 | H4 | 70.9° | 120.0° |
| H3 | N26 | C27 | H5 | 170.0° | 119.9° |
| H6 | C33 | C32 | H7 | 0.6° | 0.0° |
| H7 | C32 | C31 | H8 | 0.4° | 0.0° |
| H8 | C31 | C30 | H9 | 0.1° | 0.0° |
| H9 | C30 | C29 | H10 | 0.0° | 0.0° |
| H13 | C21 | H14 | H15 | 120.0° | 120.0° |
| H16 | C19 | H17 | H18 | 120.0° | 120.0° |
| H19 | C14 | C13 | H20 | 0.1° | 0.1° |
