Q1A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C04 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C05 | sing | 1.51Å | 1.53Å | |
| C05 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
| C05 | C06 | doub | 1.35Å | 1.34Å | Aromatic |
| O1 | N1 | sing | 1.21Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.42Å | 1.41Å | Aromatic |
| N1 | C07 | doub | 1.31Å | 1.30Å | Aromatic |
| C07 | N01 | sing | 1.39Å | 1.39Å | |
| N01 | C08 | sing | 1.35Å | 1.39Å | |
| O01 | C08 | doub | 1.22Å | 1.22Å | |
| C08 | N02 | sing | 1.35Å | 1.37Å | |
| N02 | C09 | sing | 1.40Å | 1.42Å | |
| C14 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.35Å | Aromatic |
| C21 | N04 | sing | 1.33Å | 1.33Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| N04 | C20 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.48Å | |
| C1 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | C19 | doub | 1.42Å | 1.43Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.44Å | Aromatic |
| C20 | N03 | sing | 1.38Å | 1.35Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.08Å | 1.08Å | |
| N01 | H16 | sing | 0.97Å | 1.00Å | |
| N02 | H17 | sing | 0.97Å | 1.00Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| N03 | H22 | sing | 0.97Å | 1.00Å | |
| N03 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C04 | 108.7° | 109.4° |
| C01 | C02 | C03 | 108.8° | 109.5° |
| C01 | C02 | C05 | 108.8° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.4° | 109.5° |
| C04 | C02 | C03 | 109.6° | 109.5° |
| C04 | C02 | C05 | 109.7° | 109.5° |
| C02 | C04 | H12 | 109.5° | 109.5° |
| C02 | C04 | H13 | 109.5° | 109.5° |
| C02 | C04 | H14 | 109.5° | 109.5° |
| C03 | C02 | C05 | 111.3° | 109.5° |
| C02 | C03 | H9 | 109.5° | 109.5° |
| C02 | C03 | H10 | 109.5° | 109.5° |
| C02 | C03 | H11 | 109.5° | 109.5° |
| C02 | C05 | O1 | 124.1° | 126.7° |
| C02 | C05 | C06 | 126.4° | 126.8° |
| O1 | C05 | C06 | 109.5° | 106.6° |
| C05 | O1 | N1 | 108.6° | 111.7° |
| C05 | C06 | C07 | 105.1° | 104.0° |
| C05 | C06 | H15 | 127.5° | 128.0° |
| O1 | N1 | C07 | 104.8° | 111.5° |
| C06 | C07 | N1 | 112.0° | 106.2° |
| C06 | C07 | N01 | 129.2° | 126.9° |
| C07 | C06 | H15 | 127.4° | 128.1° |
| N1 | C07 | N01 | 118.4° | 126.9° |
| C07 | N01 | C08 | 125.0° | 120.0° |
| C07 | N01 | H16 | 117.5° | 120.0° |
| N01 | C08 | O01 | 120.4° | 120.0° |
| N01 | C08 | N02 | 116.0° | 120.0° |
| C08 | N01 | H16 | 117.5° | 120.0° |
| O01 | C08 | N02 | 123.6° | 120.0° |
| C08 | N02 | C09 | 126.2° | 120.0° |
| C08 | N02 | H17 | 116.9° | 120.0° |
| N02 | C09 | C14 | 118.3° | 119.9° |
| N02 | C09 | C10 | 122.6° | 119.9° |
| C09 | N02 | H17 | 116.9° | 120.0° |
| C09 | C14 | C13 | 120.2° | 120.0° |
| C14 | C09 | C10 | 119.1° | 120.2° |
| C09 | C14 | H19 | 119.9° | 120.0° |
| C14 | C13 | C12 | 121.4° | 120.0° |
| C14 | C13 | H2 | 119.3° | 120.0° |
| C13 | C14 | H19 | 119.9° | 120.0° |
| C09 | C10 | C11 | 120.3° | 120.1° |
| C09 | C10 | H1 | 119.8° | 120.0° |
| C22 | C21 | N04 | 123.5° | 121.9° |
| C21 | C22 | C1 | 119.2° | 118.9° |
| C22 | C21 | H4 | 118.2° | 119.1° |
| C21 | C22 | H5 | 120.4° | 120.5° |
| C21 | N04 | C20 | 121.4° | 122.6° |
| N04 | C21 | H4 | 118.2° | 119.0° |
| C13 | C12 | C11 | 117.7° | 119.8° |
| C13 | C12 | C15 | 119.0° | 120.1° |
| C12 | C13 | H2 | 119.3° | 120.0° |
| C22 | C1 | C15 | 122.7° | 122.1° |
| C22 | C1 | C19 | 117.9° | 118.4° |
| C1 | C22 | H5 | 120.4° | 120.6° |
| N04 | C20 | C19 | 119.8° | 119.7° |
| N04 | C20 | N03 | 118.8° | 120.2° |
| C10 | C11 | C12 | 121.0° | 119.9° |
| C11 | C10 | H1 | 119.9° | 120.0° |
| C10 | C11 | H18 | 119.5° | 120.1° |
| C11 | C12 | C15 | 122.5° | 120.1° |
| C12 | C11 | H18 | 119.5° | 120.0° |
| C12 | C15 | C1 | 122.2° | 120.5° |
| C12 | C15 | C16 | 117.6° | 120.4° |
| C15 | C1 | C19 | 119.3° | 119.5° |
| C1 | C15 | C16 | 119.2° | 119.1° |
| C1 | C19 | C20 | 118.1° | 118.5° |
| C1 | C19 | C18 | 118.3° | 119.6° |
| C19 | C20 | N03 | 121.4° | 120.1° |
| C20 | C19 | C18 | 123.5° | 121.9° |
| C20 | N03 | H22 | 109.5° | 120.0° |
| C20 | N03 | H23 | 109.5° | 119.9° |
| C15 | C16 | C17 | 121.3° | 120.7° |
| C15 | C16 | H20 | 119.3° | 119.6° |
| C19 | C18 | C17 | 120.9° | 120.0° |
| C19 | C18 | H21 | 119.6° | 120.0° |
| C16 | C17 | C18 | 120.8° | 121.2° |
| C16 | C17 | H3 | 119.6° | 119.4° |
| C17 | C16 | H20 | 119.4° | 119.7° |
| C18 | C17 | H3 | 119.6° | 119.4° |
| C17 | C18 | H21 | 119.5° | 120.0° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H9 | C03 | H10 | 109.4° | 109.5° |
| H9 | C03 | H11 | 109.5° | 109.4° |
| H10 | C03 | H11 | 109.5° | 109.5° |
| H12 | C04 | H13 | 109.5° | 109.5° |
| H12 | C04 | H14 | 109.4° | 109.5° |
| H13 | C04 | H14 | 109.4° | 109.4° |
| H22 | N03 | H23 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C04 | C03 | 118.8° | 120.0° |
| C01 | C02 | C04 | C05 | 118.8° | 120.0° |
| C01 | C02 | C03 | C05 | 119.8° | 120.0° |
| C01 | C02 | C05 | O1 | 79.4° | 120.0° |
| C01 | C02 | C05 | C06 | 99.0° | 60.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | C02 | C03 | H9 | 180.0° | 59.9° |
| C01 | C02 | C03 | H10 | 60.0° | 180.0° |
| C01 | C02 | C03 | H11 | 60.0° | 60.0° |
| C01 | C02 | C04 | H12 | 180.0° | 60.0° |
| C01 | C02 | C04 | H13 | 60.0° | 179.9° |
| C01 | C02 | C04 | H14 | 60.0° | 60.1° |
| C04 | C02 | C03 | C05 | 121.5° | 120.0° |
| C04 | C02 | C05 | O1 | 39.4° | 0.1° |
| C04 | C02 | C05 | C06 | 142.2° | 180.0° |
| C04 | C02 | C01 | H6 | 180.0° | 180.0° |
| C04 | C02 | C01 | H7 | 60.0° | 60.0° |
| C04 | C02 | C01 | H8 | 60.0° | 60.0° |
| C04 | C02 | C03 | H9 | 61.3° | 60.1° |
| C04 | C02 | C03 | H10 | 178.8° | 60.0° |
| C04 | C02 | C03 | H11 | 58.8° | 180.0° |
| C02 | C04 | H12 | H13 | 120.0° | 120.0° |
| C02 | C04 | H12 | H14 | 120.0° | 120.0° |
| C02 | C04 | H13 | H14 | 120.0° | 119.9° |
| C03 | C02 | C05 | O1 | 160.8° | 120.0° |
| C03 | C02 | C05 | C06 | 20.8° | 60.0° |
| C03 | C02 | C01 | H6 | 60.8° | 60.0° |
| C03 | C02 | C01 | H7 | 179.3° | 180.0° |
| C03 | C02 | C01 | H8 | 59.3° | 60.0° |
| C02 | C03 | H9 | H10 | 120.0° | 120.0° |
| C02 | C03 | H9 | H11 | 120.0° | 120.0° |
| C02 | C03 | H10 | H11 | 120.0° | 120.0° |
| C03 | C02 | C04 | H12 | 61.2° | 180.0° |
| C03 | C02 | C04 | H13 | 58.8° | 60.0° |
| C03 | C02 | C04 | H14 | 178.8° | 59.9° |
| C02 | C05 | O1 | C06 | 178.7° | 180.0° |
| C02 | C05 | O1 | N1 | 179.2° | 180.0° |
| C02 | C05 | C06 | C07 | 179.1° | 180.0° |
| C05 | C02 | C01 | H6 | 60.6° | 60.0° |
| C05 | C02 | C01 | H7 | 59.4° | 60.0° |
| C05 | C02 | C01 | H8 | 179.4° | 180.0° |
| C05 | C02 | C03 | H9 | 60.2° | 179.9° |
| C05 | C02 | C03 | H10 | 59.8° | 60.0° |
| C05 | C02 | C03 | H11 | 179.8° | 60.0° |
| C05 | C02 | C04 | H12 | 61.2° | 60.0° |
| C05 | C02 | C04 | H13 | 178.8° | 60.1° |
| C05 | C02 | C04 | H14 | 58.8° | 180.0° |
| C02 | C05 | C06 | H15 | 0.9° | 0.0° |
| O1 | C05 | C06 | C07 | 2.2° | 0.0° |
| C05 | O1 | N1 | C07 | 1.5° | 0.0° |
| O1 | C05 | C06 | H15 | 177.8° | 180.0° |
| C06 | C05 | O1 | N1 | 0.6° | 0.0° |
| C05 | C06 | C07 | H15 | 180.0° | 180.0° |
| C05 | C06 | C07 | N1 | 3.4° | 0.0° |
| C05 | C06 | C07 | N01 | 175.2° | 180.0° |
| O1 | N1 | C07 | C06 | 3.0° | 0.0° |
| O1 | N1 | C07 | N01 | 175.8° | 180.0° |
| C06 | C07 | N1 | N01 | 172.9° | 180.0° |
| C06 | C07 | N01 | C08 | 19.3° | 0.0° |
| C06 | C07 | N01 | H16 | 160.8° | 180.0° |
| N1 | C07 | N01 | C08 | 169.3° | 180.0° |
| N1 | C07 | C06 | H15 | 176.6° | 180.0° |
| N1 | C07 | N01 | H16 | 10.7° | 0.0° |
| C07 | N01 | C08 | H16 | 180.0° | 180.0° |
| C07 | N01 | C08 | O01 | 6.8° | 0.0° |
| C07 | N01 | C08 | N02 | 174.2° | 180.0° |
| N01 | C07 | C06 | H15 | 4.8° | 0.0° |
| N01 | C08 | O01 | N02 | 179.0° | 179.9° |
| N01 | C08 | N02 | C09 | 179.0° | 174.7° |
| N01 | C08 | N02 | H17 | 1.0° | 5.4° |
| O01 | C08 | N02 | C09 | 0.0° | 5.2° |
| O01 | C08 | N01 | H16 | 173.2° | 180.0° |
| O01 | C08 | N02 | H17 | 180.0° | 174.7° |
| C08 | N02 | C09 | H17 | 180.0° | 180.0° |
| C08 | N02 | C09 | C14 | 29.4° | 146.6° |
| C08 | N02 | C09 | C10 | 152.3° | 33.4° |
| N02 | C08 | N01 | H16 | 5.9° | 0.0° |
| N02 | C09 | C14 | C10 | 178.4° | 180.0° |
| N02 | C09 | C14 | C13 | 178.9° | 179.5° |
| N02 | C09 | C10 | C11 | 180.0° | 180.0° |
| N02 | C09 | C10 | H1 | 0.0° | 0.3° |
| N02 | C09 | C14 | H19 | 1.1° | 0.0° |
| C09 | C14 | C13 | H19 | 180.0° | 179.5° |
| C09 | C14 | C13 | C12 | 5.2° | 0.8° |
| C14 | C09 | C10 | C11 | 1.7° | 0.0° |
| C14 | C09 | C10 | H1 | 178.3° | 179.7° |
| C09 | C14 | C13 | H2 | 174.8° | 179.7° |
| C14 | C09 | N02 | H17 | 150.6° | 33.3° |
| C13 | C14 | C09 | C10 | 2.7° | 0.5° |
| C14 | C13 | C12 | H2 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 6.4° | 0.5° |
| C14 | C13 | C12 | C15 | 176.2° | 180.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 3.1° | 0.3° |
| C10 | C09 | N02 | H17 | 27.7° | 146.6° |
| C09 | C10 | C11 | H18 | 176.9° | 179.7° |
| C10 | C09 | C14 | H19 | 177.3° | 180.0° |
| C22 | C21 | N04 | H4 | 180.0° | 179.8° |
| C21 | C22 | C1 | H5 | 180.0° | 180.0° |
| C22 | C21 | N04 | C20 | 0.3° | 0.8° |
| C21 | C22 | C1 | C15 | 177.3° | 180.0° |
| C21 | C22 | C1 | C19 | 0.4° | 0.0° |
| N04 | C21 | C22 | C1 | 0.4° | 0.2° |
| C21 | N04 | C20 | C19 | 0.5° | 1.1° |
| C21 | N04 | C20 | N03 | 179.8° | 178.9° |
| N04 | C21 | C22 | H5 | 179.6° | 179.7° |
| C13 | C12 | C11 | C10 | 5.4° | 0.0° |
| C13 | C12 | C11 | C15 | 169.4° | 179.6° |
| C13 | C12 | C15 | C1 | 44.4° | 129.7° |
| C13 | C12 | C15 | C16 | 124.0° | 50.0° |
| C13 | C12 | C11 | H18 | 174.6° | 179.9° |
| C12 | C13 | C14 | H19 | 174.8° | 179.8° |
| C22 | C1 | C15 | C12 | 10.1° | 0.3° |
| C22 | C1 | C15 | C19 | 176.8° | 180.0° |
| C22 | C1 | C19 | C20 | 1.1° | 0.3° |
| C22 | C1 | C15 | C16 | 178.3° | 180.0° |
| C22 | C1 | C19 | C18 | 179.9° | 179.4° |
| C1 | C22 | C21 | H4 | 179.6° | 180.0° |
| N04 | C20 | C19 | C1 | 1.2° | 0.9° |
| N04 | C20 | C19 | N03 | 179.7° | 179.9° |
| N04 | C20 | C19 | C18 | 179.8° | 179.9° |
| C20 | N04 | C21 | H4 | 179.7° | 179.4° |
| N04 | C20 | N03 | H22 | 0.0° | 180.0° |
| N04 | C20 | N03 | H23 | 120.0° | 0.1° |
| C10 | C11 | C12 | H18 | 180.0° | 180.0° |
| C10 | C11 | C12 | C15 | 174.7° | 179.5° |
| C11 | C12 | C15 | C1 | 146.3° | 50.7° |
| C11 | C12 | C15 | C16 | 45.3° | 129.5° |
| C12 | C11 | C10 | H1 | 176.9° | 180.0° |
| C11 | C12 | C13 | H2 | 173.6° | 180.0° |
| C12 | C15 | C1 | C16 | 168.2° | 179.8° |
| C12 | C15 | C1 | C19 | 173.1° | 179.7° |
| C12 | C15 | C16 | C17 | 174.1° | 180.0° |
| C15 | C12 | C13 | H2 | 3.8° | 0.5° |
| C15 | C12 | C11 | H18 | 5.3° | 0.5° |
| C12 | C15 | C16 | H20 | 5.9° | 0.0° |
| C15 | C1 | C19 | C20 | 178.1° | 179.7° |
| C15 | C1 | C19 | C18 | 2.9° | 0.6° |
| C1 | C15 | C16 | C17 | 5.3° | 0.3° |
| C15 | C1 | C22 | H5 | 2.8° | 0.0° |
| C1 | C15 | C16 | H20 | 174.6° | 179.8° |
| C1 | C19 | C20 | C18 | 179.0° | 179.1° |
| C1 | C19 | C20 | N03 | 179.1° | 179.2° |
| C19 | C1 | C15 | C16 | 4.9° | 0.0° |
| C1 | C19 | C18 | C17 | 1.3° | 0.9° |
| C19 | C1 | C22 | H5 | 179.7° | 179.9° |
| C1 | C19 | C18 | H21 | 178.7° | 179.7° |
| C20 | C19 | C18 | C17 | 179.8° | 180.0° |
| C20 | C19 | C18 | H21 | 0.2° | 0.7° |
| C19 | C20 | N03 | H22 | 179.7° | 0.1° |
| C19 | C20 | N03 | H23 | 60.3° | 180.0° |
| N03 | C20 | C19 | C18 | 0.1° | 0.2° |
| C20 | N03 | H22 | H23 | 120.0° | 179.9° |
| C15 | C16 | C17 | H20 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 3.7° | 0.0° |
| C15 | C16 | C17 | H3 | 176.3° | 180.0° |
| C19 | C18 | C17 | C16 | 1.6° | 0.6° |
| C19 | C18 | C17 | H21 | 180.0° | 179.4° |
| C19 | C18 | C17 | H3 | 178.4° | 179.4° |
| C16 | C17 | C18 | H3 | 180.0° | 180.0° |
| C16 | C17 | C18 | H21 | 178.3° | 180.0° |
| C18 | C17 | C16 | H20 | 176.2° | 180.0° |
| H1 | C10 | C11 | H18 | 3.1° | 0.0° |
| H2 | C13 | C14 | H19 | 5.2° | 0.3° |
| H3 | C17 | C16 | H20 | 3.8° | 0.0° |
| H3 | C17 | C18 | H21 | 1.7° | 0.1° |
| H4 | C21 | C22 | H5 | 0.4° | 0.1° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H9 | C03 | H10 | H11 | 120.0° | 120.0° |
| H12 | C04 | H13 | H14 | 120.0° | 120.0° |
