Q1S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | N12 | sing | 1.47Å | 1.47Å | |
| N12 | C11 | sing | 1.47Å | 1.48Å | |
| N12 | C13 | sing | 1.47Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C10 | N09 | sing | 1.47Å | 1.47Å | |
| C14 | N09 | sing | 1.47Å | 1.47Å | |
| N09 | C08 | sing | 1.40Å | 1.39Å | |
| C07 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C03 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | N19 | doub | 1.33Å | 1.35Å | Aromatic |
| C18 | C17 | sing | 1.36Å | 1.38Å | Aromatic |
| N19 | C01 | sing | 1.32Å | 1.35Å | Aromatic |
| C17 | C16 | doub | 1.41Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | N02 | sing | 1.38Å | 1.39Å | |
| C01 | C15 | doub | 1.41Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.42Å | 1.41Å | Aromatic |
| C16 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C03 | N02 | sing | 1.40Å | 1.41Å | |
| C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C23 | C22 | doub | 1.36Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | N24 | sing | 1.48Å | 1.46Å | |
| O26 | N24 | doub | 1.22Å | 1.24Å | |
| N24 | O25 | sing | 1.22Å | 1.24Å | |
| N02 | H1 | sing | 0.97Å | 1.00Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | N12 | C11 | 112.6° | 110.9° |
| C27 | N12 | C13 | 110.9° | 111.0° |
| N12 | C27 | H20 | 109.5° | 109.5° |
| N12 | C27 | H21 | 109.5° | 109.4° |
| N12 | C27 | H22 | 109.5° | 109.5° |
| C11 | N12 | C13 | 111.9° | 110.9° |
| N12 | C11 | C10 | 112.6° | 109.3° |
| N12 | C11 | H7 | 108.7° | 109.6° |
| N12 | C11 | H8 | 108.7° | 109.5° |
| N12 | C13 | C14 | 114.1° | 109.3° |
| N12 | C13 | H10 | 108.3° | 109.5° |
| N12 | C13 | H11 | 108.3° | 109.5° |
| C11 | C10 | N09 | 112.6° | 109.4° |
| C11 | C10 | H5 | 108.7° | 109.5° |
| C11 | C10 | H6 | 108.7° | 109.5° |
| C10 | C11 | H7 | 108.7° | 109.5° |
| C10 | C11 | H8 | 108.7° | 109.4° |
| C13 | C14 | N09 | 113.1° | 109.4° |
| C14 | C13 | H10 | 108.3° | 109.5° |
| C14 | C13 | H11 | 108.3° | 109.5° |
| C13 | C14 | H12 | 108.5° | 109.5° |
| C13 | C14 | H13 | 108.5° | 109.5° |
| C10 | N09 | C14 | 114.7° | 110.9° |
| C10 | N09 | C08 | 116.2° | 111.0° |
| N09 | C10 | H5 | 108.7° | 109.5° |
| N09 | C10 | H6 | 108.7° | 109.5° |
| C14 | N09 | C08 | 117.3° | 111.0° |
| N09 | C14 | H12 | 108.5° | 109.5° |
| N09 | C14 | H13 | 108.6° | 109.5° |
| N09 | C08 | C07 | 119.2° | 120.1° |
| N09 | C08 | C03 | 121.9° | 120.1° |
| C08 | C07 | C06 | 121.0° | 120.0° |
| C07 | C08 | C03 | 118.9° | 119.8° |
| C08 | C07 | H4 | 119.5° | 120.0° |
| C07 | C06 | C05 | 118.7° | 120.2° |
| C07 | C06 | H3 | 120.6° | 119.9° |
| C06 | C07 | H4 | 119.5° | 120.0° |
| C08 | C03 | N02 | 119.8° | 120.1° |
| C08 | C03 | C04 | 119.8° | 119.8° |
| N19 | C18 | C17 | 123.6° | 122.0° |
| C18 | N19 | C01 | 118.5° | 122.7° |
| N19 | C18 | H15 | 118.2° | 119.0° |
| C18 | C17 | C16 | 118.5° | 118.9° |
| C18 | C17 | H14 | 120.7° | 120.6° |
| C17 | C18 | H15 | 118.2° | 119.0° |
| N19 | C01 | N02 | 115.6° | 120.2° |
| N19 | C01 | C15 | 122.7° | 119.7° |
| C17 | C16 | C15 | 119.9° | 118.2° |
| C17 | C16 | C23 | 119.9° | 122.2° |
| C16 | C17 | H14 | 120.8° | 120.5° |
| C06 | C05 | C04 | 121.7° | 120.2° |
| C06 | C05 | N24 | 120.1° | 119.9° |
| C05 | C06 | H3 | 120.7° | 119.8° |
| N02 | C01 | C15 | 121.7° | 120.1° |
| C01 | N02 | C03 | 127.1° | 120.0° |
| C01 | N02 | H1 | 116.5° | 120.1° |
| C01 | C15 | C16 | 116.9° | 118.5° |
| C01 | C15 | C20 | 125.1° | 122.0° |
| C15 | C16 | C23 | 120.2° | 119.5° |
| C16 | C15 | C20 | 118.0° | 119.4° |
| C16 | C23 | C22 | 120.5° | 119.5° |
| C16 | C23 | H19 | 119.8° | 120.2° |
| N02 | C03 | C04 | 120.3° | 120.1° |
| C03 | N02 | H1 | 116.5° | 120.0° |
| C03 | C04 | C05 | 119.8° | 120.0° |
| C03 | C04 | H2 | 120.1° | 120.0° |
| C15 | C20 | C21 | 121.1° | 119.5° |
| C15 | C20 | H16 | 119.5° | 120.3° |
| C23 | C22 | C21 | 120.0° | 121.0° |
| C23 | C22 | H18 | 120.0° | 119.5° |
| C22 | C23 | H19 | 119.7° | 120.3° |
| C20 | C21 | C22 | 120.2° | 121.0° |
| C21 | C20 | H16 | 119.5° | 120.2° |
| C20 | C21 | H17 | 119.9° | 119.5° |
| C22 | C21 | H17 | 119.9° | 119.5° |
| C21 | C22 | H18 | 120.0° | 119.5° |
| C04 | C05 | N24 | 118.2° | 119.9° |
| C05 | C04 | H2 | 120.1° | 120.0° |
| C05 | N24 | O26 | 117.1° | 120.0° |
| C05 | N24 | O25 | 117.9° | 119.9° |
| O26 | N24 | O25 | 125.0° | 120.0° |
| H5 | C10 | H6 | 109.4° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H20 | C27 | H21 | 109.5° | 109.5° |
| H20 | C27 | H22 | 109.4° | 109.5° |
| H21 | C27 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | N12 | C11 | C13 | 125.7° | 123.8° |
| C27 | N12 | C11 | C10 | 177.8° | 176.8° |
| C27 | N12 | C13 | C14 | 176.2° | 176.8° |
| C27 | N12 | C11 | H7 | 61.7° | 63.2° |
| C27 | N12 | C11 | H8 | 57.3° | 56.9° |
| C27 | N12 | C13 | H10 | 55.5° | 63.2° |
| C27 | N12 | C13 | H11 | 63.2° | 56.9° |
| N12 | C27 | H20 | H21 | 120.0° | 119.9° |
| N12 | C27 | H20 | H22 | 120.0° | 120.0° |
| N12 | C27 | H21 | H22 | 120.0° | 120.0° |
| N12 | C11 | C10 | H7 | 120.5° | 120.0° |
| N12 | C11 | C10 | H8 | 120.4° | 120.0° |
| C11 | N12 | C13 | C14 | 49.6° | 59.4° |
| N12 | C11 | C10 | N09 | 52.1° | 58.4° |
| N12 | C11 | C10 | H5 | 68.3° | 178.4° |
| N12 | C11 | C10 | H6 | 172.6° | 61.6° |
| N12 | C11 | H7 | H8 | 118.5° | 120.2° |
| C11 | N12 | C13 | H10 | 71.1° | 60.6° |
| C11 | N12 | C13 | H11 | 170.2° | 179.3° |
| C11 | N12 | C27 | H20 | 180.0° | 60.0° |
| C11 | N12 | C27 | H21 | 60.0° | 180.0° |
| C11 | N12 | C27 | H22 | 60.0° | 60.0° |
| C13 | N12 | C11 | C10 | 52.1° | 59.4° |
| N12 | C13 | C14 | H10 | 120.7° | 120.0° |
| N12 | C13 | C14 | H11 | 120.7° | 119.9° |
| N12 | C13 | C14 | N09 | 46.6° | 58.4° |
| C13 | N12 | C11 | H7 | 172.5° | 60.6° |
| C13 | N12 | C11 | H8 | 68.4° | 179.3° |
| N12 | C13 | H10 | H11 | 117.9° | 120.1° |
| N12 | C13 | C14 | H12 | 167.1° | 61.6° |
| N12 | C13 | C14 | H13 | 74.0° | 178.4° |
| C13 | N12 | C27 | H20 | 53.8° | 176.2° |
| C13 | N12 | C27 | H21 | 66.2° | 56.2° |
| C13 | N12 | C27 | H22 | 173.8° | 63.8° |
| C11 | C10 | N09 | H5 | 120.5° | 120.0° |
| C11 | C10 | N09 | H6 | 120.5° | 120.0° |
| C11 | C10 | N09 | C14 | 49.5° | 59.3° |
| C11 | C10 | N09 | C08 | 168.4° | 176.8° |
| C11 | C10 | H5 | H6 | 118.5° | 120.1° |
| C10 | C11 | H7 | H8 | 118.6° | 120.0° |
| C13 | C14 | N09 | C10 | 46.5° | 59.3° |
| C13 | C14 | N09 | H12 | 120.5° | 120.0° |
| C13 | C14 | N09 | H13 | 120.5° | 120.0° |
| C13 | C14 | N09 | C08 | 171.8° | 176.8° |
| C14 | C13 | H10 | H11 | 117.9° | 120.1° |
| C13 | C14 | H12 | H13 | 118.3° | 120.0° |
| C10 | N09 | C14 | C08 | 141.6° | 123.9° |
| C10 | N09 | C08 | C07 | 115.8° | 60.0° |
| C10 | N09 | C08 | C03 | 63.3° | 119.5° |
| N09 | C10 | H5 | H6 | 118.6° | 120.0° |
| N09 | C10 | C11 | H7 | 172.6° | 61.6° |
| N09 | C10 | C11 | H8 | 68.3° | 178.4° |
| C10 | N09 | C14 | H12 | 167.1° | 60.7° |
| C10 | N09 | C14 | H13 | 74.0° | 179.3° |
| C14 | N09 | C08 | C07 | 25.3° | 63.8° |
| C14 | N09 | C08 | C03 | 155.7° | 116.7° |
| C14 | N09 | C10 | H5 | 71.0° | 179.3° |
| C14 | N09 | C10 | H6 | 170.0° | 60.7° |
| N09 | C14 | C13 | H10 | 74.1° | 61.6° |
| N09 | C14 | C13 | H11 | 167.2° | 178.3° |
| N09 | C14 | H12 | H13 | 118.4° | 120.1° |
| N09 | C08 | C07 | C03 | 179.1° | 179.5° |
| N09 | C08 | C07 | C06 | 179.1° | 180.0° |
| N09 | C08 | C03 | N02 | 0.6° | 0.2° |
| N09 | C08 | C03 | C04 | 178.7° | 180.0° |
| N09 | C08 | C07 | H4 | 0.8° | 0.5° |
| C08 | N09 | C10 | H5 | 71.1° | 56.8° |
| C08 | N09 | C10 | H6 | 48.0° | 63.2° |
| C08 | N09 | C14 | H12 | 51.3° | 63.2° |
| C08 | N09 | C14 | H13 | 67.6° | 56.8° |
| C08 | C07 | C06 | H4 | 180.0° | 179.5° |
| C08 | C07 | C06 | C05 | 0.2° | 0.3° |
| C07 | C08 | C03 | N02 | 179.7° | 179.8° |
| C07 | C08 | C03 | C04 | 0.3° | 0.4° |
| C08 | C07 | C06 | H3 | 179.8° | 179.8° |
| C06 | C07 | C08 | C03 | 0.1° | 0.5° |
| C07 | C06 | C05 | H3 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.2° | 0.0° |
| C07 | C06 | C05 | N24 | 179.4° | 180.0° |
| C08 | C03 | N02 | C01 | 113.0° | 155.1° |
| C08 | C03 | N02 | C04 | 179.3° | 179.8° |
| C08 | C03 | C04 | C05 | 0.7° | 0.2° |
| C08 | C03 | N02 | H1 | 67.0° | 24.9° |
| C08 | C03 | C04 | H2 | 179.3° | 179.8° |
| C03 | C08 | C07 | H4 | 179.9° | 180.0° |
| N19 | C18 | C17 | H15 | 180.0° | 179.6° |
| N19 | C18 | C17 | C16 | 1.1° | 0.2° |
| C18 | N19 | C01 | N02 | 179.5° | 179.8° |
| C18 | N19 | C01 | C15 | 0.7° | 0.4° |
| N19 | C18 | C17 | H14 | 178.9° | 179.8° |
| C17 | C18 | N19 | C01 | 1.5° | 0.5° |
| C18 | C17 | C16 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.1° |
| C18 | C17 | C16 | C23 | 179.6° | 180.0° |
| N19 | C01 | N02 | C15 | 179.8° | 179.8° |
| N19 | C01 | C15 | C16 | 0.3° | 0.2° |
| N19 | C01 | N02 | C03 | 8.9° | 6.3° |
| N19 | C01 | C15 | C20 | 179.9° | 179.8° |
| N19 | C01 | N02 | H1 | 171.1° | 173.8° |
| C01 | N19 | C18 | H15 | 178.6° | 180.0° |
| C17 | C16 | C15 | C01 | 0.7° | 0.1° |
| C17 | C16 | C15 | C23 | 179.5° | 179.9° |
| C17 | C16 | C15 | C20 | 179.6° | 180.0° |
| C17 | C16 | C23 | C22 | 179.9° | 179.9° |
| C16 | C17 | C18 | H15 | 179.0° | 179.8° |
| C17 | C16 | C23 | H19 | 0.1° | 0.1° |
| C06 | C05 | C04 | C03 | 0.6° | 0.0° |
| C06 | C05 | C04 | N24 | 179.3° | 179.9° |
| C06 | C05 | N24 | O26 | 6.4° | 0.0° |
| C06 | C05 | N24 | O25 | 172.5° | 180.0° |
| C06 | C05 | C04 | H2 | 179.4° | 180.0° |
| C05 | C06 | C07 | H4 | 179.8° | 179.8° |
| N02 | C01 | C15 | C16 | 179.5° | 179.9° |
| C01 | N02 | C03 | H1 | 180.0° | 180.0° |
| C01 | N02 | C03 | C04 | 66.4° | 24.7° |
| N02 | C01 | C15 | C20 | 0.2° | 0.0° |
| C01 | C15 | C16 | C20 | 179.7° | 180.0° |
| C01 | C15 | C16 | C23 | 179.8° | 180.0° |
| C15 | C01 | N02 | C03 | 171.3° | 174.0° |
| C01 | C15 | C20 | C21 | 179.8° | 180.0° |
| C15 | C01 | N02 | H1 | 8.7° | 6.0° |
| C01 | C15 | C20 | H16 | 0.2° | 0.0° |
| C15 | C16 | C23 | C22 | 0.4° | 0.0° |
| C16 | C15 | C20 | C21 | 0.5° | 0.0° |
| C15 | C16 | C17 | H14 | 179.9° | 179.9° |
| C16 | C15 | C20 | H16 | 179.5° | 180.0° |
| C15 | C16 | C23 | H19 | 179.6° | 180.0° |
| C23 | C16 | C15 | C20 | 0.2° | 0.1° |
| C16 | C23 | C22 | H19 | 180.0° | 180.0° |
| C16 | C23 | C22 | C21 | 1.0° | 0.0° |
| C23 | C16 | C17 | H14 | 0.4° | 0.0° |
| C16 | C23 | C22 | H18 | 179.0° | 180.0° |
| N02 | C03 | C04 | C05 | 180.0° | 180.0° |
| N02 | C03 | C04 | H2 | 0.0° | 0.0° |
| C03 | C04 | C05 | H2 | 180.0° | 180.0° |
| C03 | C04 | C05 | N24 | 179.9° | 180.0° |
| C04 | C03 | N02 | H1 | 113.6° | 155.3° |
| C15 | C20 | C21 | H16 | 180.0° | 180.0° |
| C15 | C20 | C21 | C22 | 1.2° | 0.0° |
| C15 | C20 | C21 | H17 | 178.9° | 180.0° |
| C23 | C22 | C21 | C20 | 1.4° | 0.0° |
| C23 | C22 | C21 | H18 | 180.0° | 180.0° |
| C23 | C22 | C21 | H17 | 178.6° | 180.0° |
| C20 | C21 | C22 | H17 | 180.0° | 180.0° |
| C20 | C21 | C22 | H18 | 178.6° | 180.0° |
| C22 | C21 | C20 | H16 | 178.8° | 179.9° |
| C21 | C22 | C23 | H19 | 179.0° | 180.0° |
| C04 | C05 | N24 | O26 | 174.3° | 180.0° |
| C04 | C05 | N24 | O25 | 6.8° | 0.0° |
| C04 | C05 | C06 | H3 | 179.8° | 179.9° |
| C05 | N24 | O26 | O25 | 178.8° | 180.0° |
| N24 | C05 | C04 | H2 | 0.1° | 0.0° |
| N24 | C05 | C06 | H3 | 0.6° | 0.0° |
| H3 | C06 | C07 | H4 | 0.2° | 0.3° |
| H5 | C10 | C11 | H7 | 52.1° | 58.4° |
| H5 | C10 | C11 | H8 | 171.2° | 61.6° |
| H6 | C10 | C11 | H7 | 66.9° | 178.4° |
| H6 | C10 | C11 | H8 | 52.2° | 58.4° |
| H10 | C13 | C14 | H12 | 46.4° | 178.4° |
| H10 | C13 | C14 | H13 | 165.3° | 58.4° |
| H11 | C13 | C14 | H12 | 72.2° | 58.3° |
| H11 | C13 | C14 | H13 | 46.7° | 61.7° |
| H14 | C17 | C18 | H15 | 1.0° | 0.3° |
| H16 | C20 | C21 | H17 | 1.1° | 0.0° |
| H17 | C21 | C22 | H18 | 1.3° | 0.0° |
| H18 | C22 | C23 | H19 | 1.0° | 0.0° |
| H20 | C27 | H21 | H22 | 120.0° | 120.0° |






