GQ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C16 | sing | 1.51Å | 1.52Å | |
| C11 | N03 | sing | 1.46Å | 1.45Å | |
| C15 | C16 | doub | 1.35Å | 1.40Å | Aromatic |
| C15 | N14 | sing | 1.34Å | 1.36Å | Aromatic |
| C16 | O12 | sing | 1.35Å | 1.30Å | Aromatic |
| N14 | C13 | doub | 1.31Å | 1.33Å | Aromatic |
| O12 | C13 | sing | 1.34Å | 1.29Å | Aromatic |
| N10 | C06 | sing | 1.39Å | 1.44Å | |
| N05 | C06 | doub | 1.32Å | 1.33Å | Aromatic |
| N05 | C04 | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | C17 | sing | 1.48Å | 1.50Å | |
| N03 | C04 | sing | 1.37Å | 1.36Å | Aromatic |
| N03 | C02 | sing | 1.36Å | 1.34Å | Aromatic |
| C06 | N07 | sing | 1.33Å | 1.32Å | Aromatic |
| C04 | C09 | doub | 1.41Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | N01 | doub | 1.30Å | 1.34Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| N07 | C08 | doub | 1.32Å | 1.33Å | Aromatic |
| C09 | N01 | sing | 1.36Å | 1.37Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | CL2 | sing | 1.74Å | 1.76Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| N10 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C11 | N03 | 105.4° | 109.5° |
| C11 | C16 | C15 | 127.9° | 126.4° |
| C11 | C16 | O12 | 124.5° | 126.4° |
| C16 | C11 | H6 | 110.5° | 109.5° |
| C16 | C11 | H7 | 110.5° | 109.4° |
| C11 | N03 | C04 | 124.2° | 126.3° |
| C11 | N03 | C02 | 127.0° | 126.3° |
| N03 | C11 | H6 | 110.5° | 109.4° |
| N03 | C11 | H7 | 110.5° | 109.5° |
| C16 | C15 | N14 | 105.9° | 107.9° |
| C15 | C16 | O12 | 107.5° | 107.2° |
| C16 | C15 | H1 | 127.0° | 126.1° |
| C15 | N14 | C13 | 106.1° | 108.6° |
| N14 | C15 | H1 | 127.1° | 126.1° |
| C16 | O12 | C13 | 109.3° | 107.7° |
| N14 | C13 | O12 | 111.1° | 108.6° |
| N14 | C13 | C17 | 127.2° | 125.7° |
| O12 | C13 | C17 | 121.5° | 125.7° |
| N10 | C06 | N05 | 120.3° | 118.9° |
| N10 | C06 | N07 | 117.6° | 118.9° |
| C06 | N10 | H10 | 109.5° | 120.0° |
| C06 | N10 | H11 | 109.5° | 120.0° |
| C06 | N05 | C04 | 120.0° | 120.4° |
| N05 | C06 | N07 | 122.0° | 122.2° |
| N05 | C04 | N03 | 133.0° | 134.9° |
| N05 | C04 | C09 | 120.2° | 119.1° |
| C13 | C17 | C18 | 120.6° | 120.1° |
| C13 | C17 | C22 | 117.3° | 120.2° |
| C04 | N03 | C02 | 108.8° | 107.5° |
| N03 | C04 | C09 | 106.7° | 106.0° |
| N03 | C02 | N01 | 109.1° | 110.0° |
| N03 | C02 | H5 | 125.4° | 125.0° |
| C06 | N07 | C08 | 120.6° | 121.2° |
| C04 | C09 | N01 | 107.7° | 107.1° |
| C04 | C09 | C08 | 116.8° | 118.4° |
| C18 | C17 | C22 | 121.9° | 119.7° |
| C17 | C18 | C19 | 117.7° | 119.8° |
| C17 | C18 | H8 | 121.2° | 120.1° |
| C17 | C22 | C21 | 119.9° | 119.9° |
| C17 | C22 | H4 | 120.0° | 120.1° |
| C18 | C19 | C20 | 120.5° | 120.1° |
| C19 | C18 | H8 | 121.2° | 120.1° |
| C18 | C19 | H9 | 119.7° | 119.9° |
| C22 | C21 | C20 | 118.5° | 120.1° |
| C22 | C21 | H3 | 120.8° | 119.9° |
| C21 | C22 | H4 | 120.0° | 120.1° |
| C02 | N01 | C09 | 107.6° | 109.5° |
| N01 | C02 | H5 | 125.4° | 125.0° |
| C19 | C20 | C21 | 121.4° | 120.3° |
| C19 | C20 | H2 | 119.3° | 119.8° |
| C20 | C19 | H9 | 119.7° | 120.0° |
| C21 | C20 | H2 | 119.3° | 119.9° |
| C20 | C21 | H3 | 120.7° | 120.0° |
| N07 | C08 | C09 | 120.4° | 118.7° |
| N07 | C08 | CL2 | 120.2° | 120.6° |
| N01 | C09 | C08 | 135.6° | 134.6° |
| C09 | C08 | CL2 | 119.4° | 120.7° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H10 | N10 | H11 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C11 | N03 | H6 | 119.3° | 120.1° |
| C16 | C11 | N03 | H7 | 119.4° | 120.0° |
| C11 | C16 | C15 | O12 | 178.9° | 179.9° |
| C11 | C16 | C15 | N14 | 178.3° | 179.9° |
| C11 | C16 | O12 | C13 | 179.1° | 180.0° |
| C16 | C11 | N03 | C04 | 118.2° | 85.0° |
| C16 | C11 | N03 | C02 | 61.6° | 95.0° |
| C11 | C16 | C15 | H1 | 1.7° | 0.1° |
| C16 | C11 | H6 | H7 | 121.9° | 120.0° |
| N03 | C11 | C16 | C15 | 116.7° | 90.0° |
| N03 | C11 | C16 | O12 | 62.0° | 89.9° |
| C11 | N03 | C04 | N05 | 1.0° | 0.2° |
| C11 | N03 | C04 | C02 | 179.9° | 180.0° |
| C11 | N03 | C04 | C09 | 179.7° | 179.8° |
| C11 | N03 | C02 | N01 | 179.9° | 180.0° |
| C11 | N03 | C02 | H5 | 0.1° | 0.3° |
| N03 | C11 | H6 | H7 | 121.9° | 120.0° |
| C16 | C15 | N14 | H1 | 180.0° | 180.0° |
| C16 | C15 | N14 | C13 | 1.1° | 0.1° |
| C15 | C16 | O12 | C13 | 0.2° | 0.1° |
| C15 | C16 | C11 | H6 | 124.0° | 150.0° |
| C15 | C16 | C11 | H7 | 2.7° | 30.0° |
| N14 | C15 | C16 | O12 | 0.6° | 0.0° |
| C15 | N14 | C13 | O12 | 1.3° | 0.2° |
| C15 | N14 | C13 | C17 | 178.2° | 180.0° |
| C16 | O12 | C13 | N14 | 1.0° | 0.2° |
| C16 | O12 | C13 | C17 | 178.0° | 180.0° |
| O12 | C16 | C15 | H1 | 179.4° | 180.0° |
| O12 | C16 | C11 | H6 | 57.3° | 30.1° |
| O12 | C16 | C11 | H7 | 178.6° | 150.1° |
| N14 | C13 | O12 | C17 | 177.1° | 179.9° |
| N14 | C13 | C17 | C18 | 6.6° | 0.1° |
| N14 | C13 | C17 | C22 | 178.3° | 179.8° |
| C13 | N14 | C15 | H1 | 178.9° | 179.9° |
| O12 | C13 | C17 | C18 | 170.0° | 179.7° |
| O12 | C13 | C17 | C22 | 5.1° | 0.1° |
| N10 | C06 | N05 | N07 | 180.0° | 179.6° |
| N10 | C06 | N05 | C04 | 179.9° | 179.6° |
| N10 | C06 | N07 | C08 | 179.8° | 180.0° |
| C06 | N10 | H10 | H11 | 120.0° | 179.9° |
| C06 | N05 | C04 | N03 | 178.8° | 179.5° |
| C06 | N05 | C04 | C09 | 0.2° | 0.0° |
| N05 | C06 | N07 | C08 | 0.1° | 0.4° |
| N05 | C06 | N10 | H10 | 0.0° | 179.6° |
| N05 | C06 | N10 | H11 | 120.0° | 0.3° |
| N05 | C04 | N03 | C09 | 178.7° | 179.6° |
| N05 | C04 | N03 | C02 | 179.1° | 179.8° |
| C04 | N05 | C06 | N07 | 0.0° | 0.0° |
| N05 | C04 | C09 | N01 | 179.3° | 180.0° |
| N05 | C04 | C09 | C08 | 0.4° | 0.4° |
| C13 | C17 | C18 | C22 | 174.9° | 179.6° |
| C13 | C17 | C18 | C19 | 177.7° | 180.0° |
| C13 | C17 | C22 | C21 | 177.4° | 179.9° |
| C13 | C17 | C22 | H4 | 2.6° | 0.0° |
| C13 | C17 | C18 | H8 | 2.3° | 0.1° |
| C04 | N03 | C02 | N01 | 0.3° | 0.0° |
| N03 | C04 | C09 | N01 | 0.4° | 0.3° |
| N03 | C04 | C09 | C08 | 179.3° | 180.0° |
| C04 | N03 | C02 | H5 | 179.7° | 179.7° |
| C04 | N03 | C11 | H6 | 1.1° | 35.0° |
| C04 | N03 | C11 | H7 | 122.4° | 155.0° |
| C02 | N03 | C04 | C09 | 0.4° | 0.2° |
| N03 | C02 | N01 | H5 | 180.0° | 179.7° |
| N03 | C02 | N01 | C09 | 0.0° | 0.3° |
| C02 | N03 | C11 | H6 | 179.1° | 145.0° |
| C02 | N03 | C11 | H7 | 57.8° | 25.0° |
| C06 | N07 | C08 | C09 | 0.0° | 0.7° |
| C06 | N07 | C08 | CL2 | 179.8° | 180.0° |
| N07 | C06 | N10 | H10 | 179.9° | 0.0° |
| N07 | C06 | N10 | H11 | 60.0° | 180.0° |
| C04 | C09 | N01 | C02 | 0.3° | 0.4° |
| C04 | C09 | C08 | N07 | 0.3° | 0.7° |
| C04 | C09 | N01 | C08 | 179.6° | 179.6° |
| C04 | C09 | C08 | CL2 | 179.9° | 180.0° |
| C17 | C18 | C19 | H8 | 180.0° | 179.9° |
| C18 | C17 | C22 | C21 | 2.4° | 0.2° |
| C17 | C18 | C19 | C20 | 2.0° | 0.1° |
| C18 | C17 | C22 | H4 | 177.6° | 179.6° |
| C17 | C18 | C19 | H9 | 178.0° | 180.0° |
| C22 | C17 | C18 | C19 | 2.8° | 0.3° |
| C17 | C22 | C21 | H4 | 180.0° | 179.9° |
| C17 | C22 | C21 | C20 | 1.1° | 0.1° |
| C17 | C22 | C21 | H3 | 178.9° | 180.0° |
| C22 | C17 | C18 | H8 | 177.1° | 179.8° |
| C18 | C19 | C20 | H9 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.8° | 0.3° |
| C18 | C19 | C20 | H2 | 179.2° | 180.0° |
| C22 | C21 | C20 | C19 | 0.3° | 0.4° |
| C22 | C21 | C20 | H3 | 180.0° | 179.9° |
| C22 | C21 | C20 | H2 | 179.7° | 179.9° |
| C02 | N01 | C09 | C08 | 179.3° | 179.9° |
| C19 | C20 | C21 | H2 | 180.0° | 179.7° |
| C19 | C20 | C21 | H3 | 179.7° | 179.7° |
| C20 | C19 | C18 | H8 | 178.0° | 179.9° |
| C20 | C21 | C22 | H4 | 178.9° | 180.0° |
| C21 | C20 | C19 | H9 | 179.2° | 179.6° |
| N07 | C08 | C09 | N01 | 179.3° | 179.7° |
| N07 | C08 | C09 | CL2 | 179.8° | 179.3° |
| N01 | C09 | C08 | CL2 | 0.5° | 0.5° |
| C09 | N01 | C02 | H5 | 180.0° | 180.0° |
| H2 | C20 | C21 | H3 | 0.3° | 0.0° |
| H2 | C20 | C19 | H9 | 0.8° | 0.0° |
| H3 | C21 | C22 | H4 | 1.1° | 0.1° |
| H8 | C18 | C19 | H9 | 2.0° | 0.1° |
