GQ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C17 | sing | 1.51Å | 1.53Å | |
| C12 | N03 | sing | 1.46Å | 1.46Å | |
| C17 | O13 | sing | 1.34Å | 1.30Å | Aromatic |
| C17 | C16 | doub | 1.35Å | 1.41Å | Aromatic |
| O13 | N14 | sing | 1.21Å | 1.31Å | Aromatic |
| N10 | C06 | sing | 1.38Å | 1.44Å | |
| N05 | C06 | doub | 1.32Å | 1.33Å | Aromatic |
| N05 | C04 | sing | 1.33Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.44Å | Aromatic |
| C21 | C18 | sing | 1.53Å | 1.53Å | |
| N14 | C15 | doub | 1.30Å | 1.32Å | Aromatic |
| N03 | C04 | sing | 1.37Å | 1.35Å | Aromatic |
| N03 | C02 | sing | 1.36Å | 1.33Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.53Å | |
| C06 | N07 | sing | 1.33Å | 1.33Å | Aromatic |
| C04 | C09 | doub | 1.41Å | 1.37Å | Aromatic |
| C18 | C20 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C02 | N01 | doub | 1.30Å | 1.33Å | 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 | CL1 | sing | 1.74Å | 1.77Å | |
| 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 | 1.08Å | 1.08Å | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C12 | N03 | 105.2° | 109.5° |
| C12 | C17 | O13 | 122.7° | 126.8° |
| C12 | C17 | C16 | 129.4° | 126.8° |
| C17 | C12 | H8 | 110.5° | 109.4° |
| C17 | C12 | H9 | 110.5° | 109.5° |
| C12 | N03 | C04 | 124.1° | 126.3° |
| C12 | N03 | C02 | 126.6° | 126.3° |
| N03 | C12 | H8 | 110.5° | 109.5° |
| N03 | C12 | H9 | 110.5° | 109.5° |
| O13 | C17 | C16 | 107.9° | 106.4° |
| C17 | O13 | N14 | 111.1° | 111.6° |
| C17 | C16 | C15 | 104.2° | 104.0° |
| C17 | C16 | H10 | 127.9° | 128.0° |
| O13 | N14 | C15 | 111.0° | 111.6° |
| N10 | C06 | N05 | 119.3° | 118.9° |
| N10 | C06 | N07 | 118.2° | 118.9° |
| C06 | N10 | H14 | 109.5° | 120.0° |
| C06 | N10 | H15 | 109.5° | 120.0° |
| C06 | N05 | C04 | 119.6° | 120.5° |
| N05 | C06 | N07 | 122.5° | 122.2° |
| N05 | C04 | N03 | 133.4° | 134.9° |
| N05 | C04 | C09 | 120.1° | 119.1° |
| C16 | C15 | N14 | 105.8° | 106.4° |
| C16 | C15 | C18 | 131.6° | 126.8° |
| C15 | C16 | H10 | 127.9° | 128.0° |
| C21 | C18 | C15 | 109.5° | 109.5° |
| C21 | C18 | C20 | 110.0° | 109.5° |
| C21 | C18 | C19 | 110.1° | 109.5° |
| C18 | C21 | H4 | 109.5° | 109.4° |
| C18 | C21 | H5 | 109.5° | 109.5° |
| C18 | C21 | H6 | 109.5° | 109.5° |
| N14 | C15 | C18 | 122.6° | 126.8° |
| C04 | N03 | C02 | 109.3° | 107.4° |
| N03 | C04 | C09 | 106.6° | 106.0° |
| N03 | C02 | N01 | 109.0° | 110.1° |
| N03 | C02 | H7 | 125.5° | 125.0° |
| C15 | C18 | C20 | 112.0° | 109.4° |
| C15 | C18 | C19 | 106.2° | 109.5° |
| C06 | N07 | C08 | 120.2° | 121.3° |
| C04 | C09 | N01 | 107.2° | 107.1° |
| C04 | C09 | C08 | 117.4° | 118.3° |
| C20 | C18 | C19 | 109.0° | 109.5° |
| C18 | C20 | H1 | 109.5° | 109.5° |
| C18 | C20 | H2 | 109.5° | 109.4° |
| C18 | C20 | H3 | 109.5° | 109.5° |
| C18 | C19 | H11 | 109.5° | 109.5° |
| C18 | C19 | H12 | 109.5° | 109.4° |
| C18 | C19 | H13 | 109.5° | 109.4° |
| C02 | N01 | C09 | 107.9° | 109.4° |
| N01 | C02 | H7 | 125.5° | 124.9° |
| N07 | C08 | C09 | 120.2° | 118.7° |
| N07 | C08 | CL1 | 119.6° | 120.7° |
| N01 | C09 | C08 | 135.3° | 134.6° |
| C09 | C08 | CL1 | 120.2° | 120.7° |
| H1 | C20 | H2 | 109.4° | 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° |
| H11 | C19 | H12 | 109.4° | 109.5° |
| H11 | C19 | H13 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H14 | N10 | H15 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C12 | N03 | H8 | 119.3° | 120.0° |
| C17 | C12 | N03 | H9 | 119.3° | 120.0° |
| C12 | C17 | O13 | C16 | 178.0° | 180.0° |
| C12 | C17 | O13 | N14 | 178.9° | 180.0° |
| C12 | C17 | C16 | C15 | 179.2° | 179.8° |
| C17 | C12 | N03 | C04 | 116.6° | 85.0° |
| C17 | C12 | N03 | C02 | 61.2° | 95.0° |
| C17 | C12 | H8 | H9 | 122.0° | 120.0° |
| C12 | C17 | C16 | H10 | 0.7° | 0.2° |
| N03 | C12 | C17 | O13 | 99.8° | 90.0° |
| N03 | C12 | C17 | C16 | 77.7° | 90.0° |
| C12 | N03 | C04 | N05 | 1.8° | 0.2° |
| C12 | N03 | C04 | C02 | 178.1° | 180.0° |
| C12 | N03 | C04 | C09 | 178.7° | 179.8° |
| C12 | N03 | C02 | N01 | 178.5° | 180.0° |
| C12 | N03 | C02 | H7 | 1.5° | 0.3° |
| N03 | C12 | H8 | H9 | 122.0° | 120.0° |
| O13 | C17 | C16 | C15 | 1.4° | 0.1° |
| C17 | O13 | N14 | C15 | 0.0° | 0.2° |
| O13 | C17 | C12 | H8 | 140.9° | 30.0° |
| O13 | C17 | C12 | H9 | 19.6° | 150.0° |
| O13 | C17 | C16 | H10 | 178.5° | 179.8° |
| C16 | C17 | O13 | N14 | 1.0° | 0.0° |
| C17 | C16 | C15 | H10 | 180.0° | 179.9° |
| C17 | C16 | C15 | N14 | 1.4° | 0.2° |
| C17 | C16 | C15 | C18 | 179.7° | 179.9° |
| C16 | C17 | C12 | H8 | 41.6° | 150.0° |
| C16 | C17 | C12 | H9 | 162.9° | 30.0° |
| O13 | N14 | C15 | C16 | 0.9° | 0.2° |
| O13 | N14 | C15 | C18 | 179.4° | 179.9° |
| N10 | C06 | N05 | N07 | 179.7° | 179.6° |
| N10 | C06 | N05 | C04 | 178.5° | 179.6° |
| N10 | C06 | N07 | C08 | 179.5° | 180.0° |
| C06 | N10 | H14 | H15 | 120.0° | 179.9° |
| C06 | N05 | C04 | N03 | 178.3° | 179.5° |
| C06 | N05 | C04 | C09 | 1.2° | 0.0° |
| N05 | C06 | N07 | C08 | 0.2° | 0.4° |
| N05 | C06 | N10 | H14 | 0.0° | 179.6° |
| N05 | C06 | N10 | H15 | 120.0° | 0.3° |
| N05 | C04 | N03 | C09 | 179.5° | 179.6° |
| N05 | C04 | N03 | C02 | 179.9° | 179.8° |
| C04 | N05 | C06 | N07 | 1.2° | 0.0° |
| N05 | C04 | C09 | N01 | 179.9° | 180.0° |
| N05 | C04 | C09 | C08 | 0.3° | 0.3° |
| C16 | C15 | C18 | C21 | 127.8° | 75.0° |
| C16 | C15 | N14 | C18 | 178.5° | 179.7° |
| C16 | C15 | C18 | C20 | 5.6° | 45.0° |
| C16 | C15 | C18 | C19 | 113.3° | 165.0° |
| C21 | C18 | C15 | N14 | 54.1° | 104.7° |
| C21 | C18 | C15 | C20 | 122.2° | 120.0° |
| C21 | C18 | C15 | C19 | 118.8° | 120.0° |
| C21 | C18 | C20 | C19 | 120.8° | 120.0° |
| C21 | C18 | C20 | H1 | 180.0° | 60.0° |
| C21 | C18 | C20 | H2 | 60.0° | 60.0° |
| C21 | C18 | C20 | H3 | 60.0° | 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 | 180.0° | 180.0° |
| C21 | C18 | C19 | H12 | 60.0° | 60.0° |
| C21 | C18 | C19 | H13 | 60.0° | 60.0° |
| N14 | C15 | C18 | C20 | 176.4° | 135.3° |
| N14 | C15 | C18 | C19 | 64.7° | 15.4° |
| N14 | C15 | C16 | H10 | 178.6° | 179.7° |
| C04 | N03 | C02 | N01 | 0.5° | 0.0° |
| N03 | C04 | C09 | N01 | 0.5° | 0.3° |
| N03 | C04 | C09 | C08 | 179.3° | 179.9° |
| C04 | N03 | C02 | H7 | 179.5° | 179.7° |
| C04 | N03 | C12 | H8 | 2.7° | 35.0° |
| C04 | N03 | C12 | H9 | 124.1° | 155.0° |
| C02 | N03 | C04 | C09 | 0.6° | 0.2° |
| N03 | C02 | N01 | H7 | 180.0° | 179.7° |
| N03 | C02 | N01 | C09 | 0.2° | 0.2° |
| C02 | N03 | C12 | H8 | 179.5° | 145.1° |
| C02 | N03 | C12 | H9 | 58.1° | 25.0° |
| C15 | C18 | C20 | C19 | 117.3° | 120.0° |
| C15 | C18 | C20 | H1 | 58.0° | 60.0° |
| C15 | C18 | C20 | H2 | 178.0° | 180.0° |
| C15 | C18 | C20 | H3 | 62.0° | 60.0° |
| C15 | C18 | C21 | H4 | 180.0° | 60.0° |
| C15 | C18 | C21 | H5 | 60.0° | 180.0° |
| C15 | C18 | C21 | H6 | 60.0° | 60.0° |
| C18 | C15 | C16 | H10 | 0.3° | 0.0° |
| C15 | C18 | C19 | H11 | 61.6° | 59.9° |
| C15 | C18 | C19 | H12 | 58.4° | 180.0° |
| C15 | C18 | C19 | H13 | 178.4° | 60.0° |
| C06 | N07 | C08 | C09 | 0.7° | 0.7° |
| C06 | N07 | C08 | CL1 | 178.7° | 179.9° |
| N07 | C06 | N10 | H14 | 179.7° | 0.0° |
| N07 | C06 | N10 | H15 | 59.7° | 180.0° |
| C04 | C09 | N01 | C02 | 0.2° | 0.3° |
| C04 | C09 | C08 | N07 | 0.7° | 0.7° |
| C04 | C09 | N01 | C08 | 179.7° | 179.6° |
| C04 | C09 | C08 | CL1 | 178.8° | 180.0° |
| C18 | C20 | H1 | H2 | 120.0° | 119.9° |
| C18 | C20 | H1 | H3 | 120.0° | 120.0° |
| C18 | C20 | H2 | H3 | 120.0° | 120.0° |
| C20 | C18 | C21 | H4 | 56.5° | 180.0° |
| C20 | C18 | C21 | H5 | 176.5° | 60.0° |
| C20 | C18 | C21 | H6 | 63.5° | 60.0° |
| C20 | C18 | C19 | H11 | 59.3° | 60.0° |
| C20 | C18 | C19 | H12 | 179.3° | 60.0° |
| C20 | C18 | C19 | H13 | 60.7° | 180.0° |
| C19 | C18 | C20 | H1 | 59.2° | 180.0° |
| C19 | C18 | C20 | H2 | 60.8° | 60.0° |
| C19 | C18 | C20 | H3 | 179.2° | 60.0° |
| C19 | C18 | C21 | H4 | 63.6° | 60.0° |
| C19 | C18 | C21 | H5 | 56.4° | 60.0° |
| C19 | C18 | C21 | H6 | 176.4° | 180.0° |
| C18 | C19 | H11 | H12 | 120.0° | 120.0° |
| C18 | C19 | H11 | H13 | 120.0° | 120.0° |
| C18 | C19 | H12 | H13 | 120.0° | 120.0° |
| C02 | N01 | C09 | C08 | 179.5° | 180.0° |
| N07 | C08 | C09 | N01 | 179.0° | 179.7° |
| N07 | C08 | C09 | CL1 | 179.5° | 179.3° |
| N01 | C09 | C08 | CL1 | 1.5° | 0.4° |
| C09 | N01 | C02 | H7 | 179.8° | 179.9° |
| H1 | C20 | H2 | H3 | 119.9° | 120.0° |
| H4 | C21 | H5 | H6 | 120.0° | 120.0° |
| H11 | C19 | H12 | H13 | 120.0° | 120.0° |
