GQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C17 | sing | 1.53Å | 1.51Å | |
| C12 | N03 | sing | 1.46Å | 1.46Å | |
| C17 | C16 | sing | 1.55Å | 1.41Å | |
| C17 | O13 | sing | 1.44Å | 1.30Å | |
| N10 | C06 | sing | 1.39Å | 1.43Å | |
| N05 | C06 | doub | 1.32Å | 1.33Å | Aromatic |
| N05 | C04 | sing | 1.33Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.52Å | 1.43Å | |
| C20 | C18 | sing | 1.53Å | 1.52Å | |
| O13 | N14 | sing | 1.41Å | 1.32Å | |
| N03 | C04 | sing | 1.37Å | 1.36Å | Aromatic |
| N03 | C02 | sing | 1.36Å | 1.34Å | Aromatic |
| C06 | N07 | sing | 1.33Å | 1.33Å | Aromatic |
| C15 | N14 | doub | 1.28Å | 1.33Å | |
| C15 | C18 | sing | 1.51Å | 1.52Å | |
| C04 | C09 | doub | 1.41Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C21 | sing | 1.53Å | 1.53Å | |
| C02 | N01 | doub | 1.30Å | 1.33Å | Aromatic |
| N07 | C08 | doub | 1.32Å | 1.31Å | Aromatic |
| C09 | N01 | sing | 1.36Å | 1.37Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | CL1 | sing | 1.74Å | 1.75Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| N10 | H14 | sing | 0.97Å | 1.00Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C12 | N03 | 99.6° | 109.5° |
| C12 | C17 | C16 | 127.1° | 111.1° |
| C12 | C17 | O13 | 122.5° | 111.2° |
| C17 | C12 | H8 | 111.9° | 109.4° |
| C17 | C12 | H9 | 111.9° | 109.5° |
| C12 | C17 | H17 | 92.2° | 110.9° |
| C12 | N03 | C04 | 125.0° | 126.3° |
| C12 | N03 | C02 | 127.3° | 126.2° |
| N03 | C12 | H8 | 111.9° | 109.5° |
| N03 | C12 | H9 | 111.9° | 109.5° |
| C16 | C17 | O13 | 109.8° | 101.6° |
| C17 | C16 | C15 | 102.9° | 102.5° |
| C17 | C16 | H10 | 111.1° | 110.8° |
| C17 | C16 | H16 | 111.1° | 110.8° |
| C16 | C17 | H17 | 92.3° | 111.0° |
| C17 | O13 | N14 | 109.4° | 107.6° |
| O13 | C17 | H17 | 92.6° | 110.7° |
| N10 | C06 | N05 | 119.4° | 119.0° |
| N10 | C06 | N07 | 117.2° | 118.9° |
| C06 | N10 | H14 | 109.5° | 120.0° |
| C06 | N10 | H15 | 109.5° | 120.0° |
| C06 | N05 | C04 | 118.4° | 120.5° |
| N05 | C06 | N07 | 123.4° | 122.2° |
| N05 | C04 | N03 | 132.3° | 134.9° |
| N05 | C04 | C09 | 120.3° | 119.1° |
| C16 | C15 | N14 | 107.0° | 108.4° |
| C16 | C15 | C18 | 128.6° | 125.8° |
| C15 | C16 | H10 | 111.1° | 110.8° |
| C15 | C16 | H16 | 111.1° | 110.8° |
| C20 | C18 | C15 | 108.9° | 109.4° |
| C20 | C18 | C19 | 110.7° | 109.5° |
| C20 | C18 | C21 | 109.3° | 109.5° |
| C18 | C20 | H1 | 109.5° | 109.5° |
| C18 | C20 | H2 | 109.5° | 109.4° |
| C18 | C20 | H3 | 109.5° | 109.5° |
| O13 | N14 | C15 | 110.7° | 113.2° |
| C04 | N03 | C02 | 107.7° | 107.5° |
| N03 | C04 | C09 | 107.4° | 106.0° |
| N03 | C02 | N01 | 110.1° | 110.0° |
| N03 | C02 | H7 | 124.9° | 125.0° |
| C06 | N07 | C08 | 119.8° | 121.2° |
| N14 | C15 | C18 | 124.4° | 125.8° |
| C15 | C18 | C19 | 111.2° | 109.5° |
| C15 | C18 | C21 | 108.3° | 109.5° |
| C04 | C09 | N01 | 107.2° | 107.0° |
| C04 | C09 | C08 | 118.2° | 118.3° |
| C19 | C18 | C21 | 108.4° | 109.5° |
| C18 | C19 | H11 | 109.5° | 109.5° |
| C18 | C19 | H12 | 109.5° | 109.4° |
| C18 | C19 | H13 | 109.5° | 109.4° |
| C18 | C21 | H4 | 109.5° | 109.5° |
| C18 | C21 | H5 | 109.5° | 109.4° |
| C18 | C21 | H6 | 109.5° | 109.5° |
| C02 | N01 | C09 | 107.6° | 109.5° |
| N01 | C02 | H7 | 125.0° | 125.0° |
| N07 | C08 | C09 | 119.9° | 118.7° |
| N07 | C08 | CL1 | 120.0° | 120.6° |
| N01 | C09 | C08 | 134.6° | 134.6° |
| C09 | C08 | CL1 | 120.1° | 120.7° |
| H1 | C20 | H2 | 109.5° | 109.5° |
| H1 | C20 | H3 | 109.5° | 109.5° |
| H2 | C20 | H3 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H4 | C21 | H6 | 109.5° | 109.4° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C16 | H16 | 109.5° | 110.8° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H13 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.4° | 109.5° |
| H14 | N10 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C12 | N03 | H8 | 118.4° | 120.0° |
| C17 | C12 | N03 | H9 | 118.4° | 120.0° |
| C12 | C17 | C16 | O13 | 171.9° | 118.3° |
| C12 | C17 | C16 | H17 | 94.5° | 123.9° |
| C12 | C17 | O13 | H17 | 94.2° | 123.7° |
| C12 | C17 | C16 | C15 | 175.3° | 142.1° |
| C12 | C17 | O13 | N14 | 175.5° | 143.0° |
| C17 | C12 | N03 | C04 | 116.4° | 85.0° |
| C17 | C12 | N03 | C02 | 62.8° | 95.0° |
| C17 | C12 | H8 | H9 | 124.7° | 120.0° |
| C12 | C17 | C16 | H10 | 65.8° | 23.8° |
| C12 | C17 | C16 | H16 | 56.3° | 99.7° |
| N03 | C12 | C17 | C16 | 83.4° | 175.0° |
| N03 | C12 | C17 | O13 | 87.6° | 72.6° |
| C12 | N03 | C04 | N05 | 1.0° | 0.3° |
| C12 | N03 | C04 | C02 | 179.4° | 179.9° |
| C12 | N03 | C04 | C09 | 179.6° | 179.8° |
| C12 | N03 | C02 | N01 | 180.0° | 179.9° |
| C12 | N03 | C02 | H7 | 0.0° | 0.2° |
| N03 | C12 | H8 | H9 | 124.6° | 120.0° |
| N03 | C12 | C17 | H17 | 178.0° | 51.1° |
| C16 | C17 | O13 | H17 | 93.4° | 118.0° |
| C17 | C16 | C15 | H10 | 118.9° | 118.2° |
| C17 | C16 | C15 | H16 | 119.0° | 118.3° |
| C16 | C17 | O13 | N14 | 3.2° | 24.7° |
| C17 | C16 | C15 | N14 | 2.4° | 15.3° |
| C17 | C16 | C15 | C18 | 178.1° | 165.0° |
| C16 | C17 | C12 | H8 | 34.9° | 65.0° |
| C16 | C17 | C12 | H9 | 158.2° | 55.0° |
| C17 | C16 | H10 | H16 | 123.1° | 123.4° |
| O13 | C17 | C16 | C15 | 3.4° | 23.7° |
| C17 | O13 | N14 | C15 | 1.5° | 16.9° |
| O13 | C17 | C12 | H8 | 154.1° | 47.4° |
| O13 | C17 | C12 | H9 | 30.8° | 167.3° |
| O13 | C17 | C16 | H10 | 122.3° | 94.6° |
| O13 | C17 | C16 | H16 | 115.6° | 142.0° |
| N10 | C06 | N05 | N07 | 179.4° | 179.6° |
| N10 | C06 | N05 | C04 | 179.4° | 179.6° |
| N10 | C06 | N07 | C08 | 179.4° | 180.0° |
| C06 | N10 | H14 | H15 | 120.0° | 180.0° |
| C06 | N05 | C04 | N03 | 178.8° | 179.5° |
| C06 | N05 | C04 | C09 | 0.3° | 0.0° |
| N05 | C06 | N07 | C08 | 0.0° | 0.4° |
| N05 | C06 | N10 | H14 | 0.0° | 179.6° |
| N05 | C06 | N10 | H15 | 120.0° | 0.4° |
| N05 | C04 | N03 | C09 | 178.6° | 179.6° |
| N05 | C04 | N03 | C02 | 179.7° | 179.8° |
| C04 | N05 | C06 | N07 | 0.0° | 0.0° |
| N05 | C04 | C09 | N01 | 179.8° | 180.0° |
| N05 | C04 | C09 | C08 | 0.7° | 0.3° |
| C16 | C15 | C18 | C20 | 94.7° | 179.7° |
| C16 | C15 | N14 | O13 | 0.7° | 0.0° |
| C16 | C15 | N14 | C18 | 179.6° | 179.7° |
| C16 | C15 | C18 | C19 | 27.6° | 59.7° |
| C16 | C15 | C18 | C21 | 146.6° | 60.3° |
| C15 | C16 | H10 | H16 | 123.0° | 123.5° |
| C15 | C16 | C17 | H17 | 90.2° | 94.1° |
| C20 | C18 | C15 | N14 | 85.8° | 0.1° |
| C20 | C18 | C15 | C19 | 122.3° | 120.0° |
| C20 | C18 | C15 | C21 | 118.7° | 120.0° |
| C20 | C18 | C19 | C21 | 119.8° | 120.1° |
| C18 | C20 | H1 | H2 | 120.0° | 120.0° |
| C18 | C20 | H1 | H3 | 120.0° | 120.0° |
| C18 | C20 | H2 | H3 | 120.0° | 120.0° |
| C20 | C18 | C21 | H4 | 180.0° | 180.0° |
| C20 | C18 | C21 | H5 | 60.0° | 60.0° |
| C20 | C18 | C21 | H6 | 60.0° | 60.0° |
| C20 | C18 | C19 | H11 | 180.0° | 59.9° |
| C20 | C18 | C19 | H12 | 60.0° | 60.1° |
| C20 | C18 | C19 | H13 | 60.0° | 180.0° |
| O13 | N14 | C15 | C18 | 179.8° | 179.7° |
| N14 | O13 | C17 | H17 | 90.3° | 93.3° |
| C04 | N03 | C02 | N01 | 0.7° | 0.0° |
| N03 | C04 | C09 | N01 | 1.0° | 0.4° |
| N03 | C04 | C09 | C08 | 179.5° | 180.0° |
| C04 | N03 | C02 | H7 | 179.4° | 179.7° |
| C04 | N03 | C12 | H8 | 1.9° | 35.0° |
| C04 | N03 | C12 | H9 | 125.2° | 155.0° |
| C02 | N03 | C04 | C09 | 1.0° | 0.2° |
| N03 | C02 | N01 | H7 | 180.0° | 179.7° |
| N03 | C02 | N01 | C09 | 0.0° | 0.2° |
| C02 | N03 | C12 | H8 | 178.8° | 145.1° |
| C02 | N03 | C12 | H9 | 55.6° | 25.1° |
| C06 | N07 | C08 | C09 | 0.4° | 0.8° |
| C06 | N07 | C08 | CL1 | 179.6° | 180.0° |
| N07 | C06 | N10 | H14 | 179.4° | 0.0° |
| N07 | C06 | N10 | H15 | 59.4° | 180.0° |
| N14 | C15 | C18 | C19 | 151.9° | 119.9° |
| N14 | C15 | C18 | C21 | 32.9° | 120.1° |
| N14 | C15 | C16 | H10 | 121.3° | 102.9° |
| N14 | C15 | C16 | H16 | 116.6° | 133.6° |
| C15 | C18 | C19 | C21 | 118.9° | 120.0° |
| C15 | C18 | C20 | H1 | 180.0° | 60.0° |
| C15 | C18 | C20 | H2 | 60.0° | 180.0° |
| C15 | C18 | C20 | H3 | 60.0° | 60.0° |
| C15 | C18 | C21 | H4 | 61.5° | 60.0° |
| C15 | C18 | C21 | H5 | 58.5° | 180.0° |
| C15 | C18 | C21 | H6 | 178.5° | 60.0° |
| C18 | C15 | C16 | H10 | 59.1° | 76.8° |
| C15 | C18 | C19 | H11 | 58.8° | 60.0° |
| C15 | C18 | C19 | H12 | 178.8° | 180.0° |
| C15 | C18 | C19 | H13 | 61.3° | 60.0° |
| C18 | C15 | C16 | H16 | 63.0° | 46.7° |
| C04 | C09 | N01 | C02 | 0.6° | 0.4° |
| C04 | C09 | C08 | N07 | 0.7° | 0.7° |
| C04 | C09 | N01 | C08 | 179.4° | 179.6° |
| C04 | C09 | C08 | CL1 | 179.3° | 180.0° |
| C19 | C18 | C20 | H1 | 57.4° | 180.0° |
| C19 | C18 | C20 | H2 | 177.4° | 60.0° |
| C19 | C18 | C20 | H3 | 62.6° | 60.0° |
| C19 | C18 | C21 | H4 | 59.3° | 60.0° |
| C19 | C18 | C21 | H5 | 179.3° | 60.1° |
| C19 | C18 | C21 | H6 | 60.7° | 180.0° |
| C18 | C19 | H11 | H12 | 120.0° | 120.0° |
| C18 | C19 | H11 | H13 | 120.0° | 120.0° |
| C18 | C19 | H12 | H13 | 120.0° | 119.9° |
| C21 | C18 | C20 | H1 | 61.9° | 60.0° |
| C21 | C18 | C20 | H2 | 58.1° | 60.0° |
| C21 | C18 | C20 | H3 | 178.1° | 180.0° |
| C18 | C21 | H4 | H5 | 120.0° | 120.0° |
| C18 | C21 | H4 | H6 | 120.0° | 120.0° |
| C18 | C21 | H5 | H6 | 120.0° | 120.0° |
| C21 | C18 | C19 | H11 | 60.2° | 180.0° |
| C21 | C18 | C19 | H12 | 59.9° | 60.0° |
| C21 | C18 | C19 | H13 | 179.8° | 59.9° |
| C02 | N01 | C09 | C08 | 180.0° | 179.9° |
| N07 | C08 | C09 | N01 | 180.0° | 179.7° |
| N07 | C08 | C09 | CL1 | 179.9° | 179.3° |
| N01 | C09 | C08 | CL1 | 0.1° | 0.5° |
| C09 | N01 | C02 | H7 | 180.0° | 180.0° |
| H1 | C20 | H2 | H3 | 120.0° | 120.0° |
| H4 | C21 | H5 | H6 | 120.0° | 120.0° |
| H8 | C12 | C17 | H17 | 59.7° | 171.0° |
| H9 | C12 | C17 | H17 | 63.6° | 69.0° |
| H10 | C16 | C17 | H17 | 28.7° | 147.6° |
| H11 | C19 | H12 | H13 | 120.0° | 120.0° |
| H16 | C16 | C17 | H17 | 150.9° | 24.2° |
