GYK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | C20 | sing | 1.39Å | 1.45Å | |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| O24 | C25 | sing | 1.44Å | 1.32Å | |
| O24 | C07 | sing | 1.37Å | 1.39Å | |
| C25 | O26 | sing | 1.44Å | 1.32Å | |
| C22 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.43Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C10 | sing | 1.48Å | 1.51Å | |
| O26 | C06 | sing | 1.36Å | 1.39Å | |
| C06 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| C09 | C10 | sing | 1.48Å | 1.56Å | |
| C09 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | N11 | doub | 1.31Å | 1.45Å | |
| C05 | C04 | sing | 1.38Å | 1.43Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.54Å | |
| N11 | N12 | sing | 1.40Å | 1.41Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| N12 | C02 | sing | 1.46Å | 1.45Å | |
| N12 | C13 | sing | 1.35Å | 1.46Å | |
| N15 | C13 | sing | 1.35Å | 1.45Å | |
| N15 | C16 | sing | 1.46Å | 1.45Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C13 | O14 | doub | 1.22Å | 1.18Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| N15 | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| N23 | H19 | sing | 0.97Å | 1.00Å | |
| N23 | H20 | sing | 0.97Å | 1.00Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N23 | C20 | C21 | 120.1° | 120.0° |
| N23 | C20 | C19 | 120.1° | 119.9° |
| C20 | N23 | H19 | 109.5° | 120.0° |
| C20 | N23 | H20 | 109.4° | 120.0° |
| C21 | C20 | C19 | 119.8° | 120.1° |
| C20 | C21 | C22 | 120.2° | 120.1° |
| C20 | C21 | H17 | 119.9° | 120.0° |
| C20 | C19 | C18 | 120.0° | 120.1° |
| C20 | C19 | H16 | 120.0° | 119.9° |
| C21 | C22 | C17 | 120.2° | 119.9° |
| C22 | C21 | H17 | 119.9° | 120.0° |
| C21 | C22 | H18 | 119.9° | 120.0° |
| C19 | C18 | C17 | 120.4° | 120.0° |
| C19 | C18 | H15 | 119.8° | 120.0° |
| C18 | C19 | H16 | 120.0° | 120.0° |
| C25 | O24 | C07 | 110.4° | 105.4° |
| O24 | C25 | O26 | 109.3° | 103.8° |
| O24 | C25 | H21 | 109.5° | 110.5° |
| O24 | C25 | H9 | 109.5° | 110.6° |
| O24 | C07 | C08 | 134.7° | 131.4° |
| O24 | C07 | C06 | 104.7° | 108.6° |
| C25 | O26 | C06 | 109.1° | 105.6° |
| O26 | C25 | H21 | 109.5° | 110.6° |
| O26 | C25 | H9 | 109.5° | 110.6° |
| C22 | C17 | C18 | 119.4° | 119.9° |
| C22 | C17 | C10 | 121.6° | 120.0° |
| C17 | C22 | H18 | 119.9° | 120.1° |
| C18 | C17 | C10 | 119.0° | 120.1° |
| C17 | C18 | H15 | 119.8° | 120.0° |
| C08 | C07 | C06 | 120.7° | 120.0° |
| C07 | C08 | C09 | 119.5° | 120.0° |
| C07 | C08 | H8 | 120.2° | 120.0° |
| C07 | C06 | O26 | 106.5° | 108.6° |
| C07 | C06 | C05 | 119.8° | 120.0° |
| C08 | C09 | C10 | 119.5° | 120.0° |
| C08 | C09 | C04 | 119.4° | 119.6° |
| C09 | C08 | H8 | 120.2° | 120.0° |
| C17 | C10 | C09 | 116.0° | 120.4° |
| C17 | C10 | N11 | 110.2° | 120.4° |
| O26 | C06 | C05 | 133.7° | 131.4° |
| C06 | C05 | C04 | 119.3° | 120.2° |
| C06 | C05 | H7 | 120.4° | 119.9° |
| C10 | C09 | C04 | 121.1° | 120.4° |
| C09 | C10 | N11 | 110.7° | 119.1° |
| C09 | C04 | C05 | 121.3° | 120.1° |
| C09 | C04 | C03 | 122.1° | 119.5° |
| C10 | N11 | N12 | 111.9° | 119.5° |
| C05 | C04 | C03 | 116.6° | 120.4° |
| C04 | C05 | H7 | 120.3° | 119.9° |
| C04 | C03 | C02 | 111.9° | 109.7° |
| C04 | C03 | H5 | 108.9° | 109.4° |
| C04 | C03 | H6 | 108.9° | 109.4° |
| N11 | N12 | C02 | 128.4° | 119.8° |
| N11 | N12 | C13 | 116.2° | 120.1° |
| C03 | C02 | N12 | 111.9° | 110.6° |
| C03 | C02 | C01 | 108.5° | 109.3° |
| C03 | C02 | H4 | 109.0° | 109.2° |
| C02 | C03 | H5 | 108.9° | 109.4° |
| C02 | C03 | H6 | 108.8° | 109.5° |
| C02 | N12 | C13 | 115.4° | 120.1° |
| N12 | C02 | C01 | 108.5° | 109.3° |
| N12 | C02 | H4 | 110.1° | 109.2° |
| N12 | C13 | N15 | 120.1° | 120.0° |
| N12 | C13 | O14 | 119.7° | 120.0° |
| C13 | N15 | C16 | 119.7° | 120.0° |
| N15 | C13 | O14 | 120.1° | 120.0° |
| C13 | N15 | H11 | 120.2° | 120.0° |
| C16 | N15 | H11 | 120.2° | 120.0° |
| N15 | C16 | H12 | 109.5° | 109.5° |
| N15 | C16 | H13 | 109.4° | 109.5° |
| N15 | C16 | H14 | 109.5° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.9° | 109.3° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H14 | 109.5° | 109.4° |
| H13 | C16 | H14 | 109.5° | 109.4° |
| H19 | N23 | H20 | 109.5° | 120.0° |
| H21 | C25 | H9 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N23 | C20 | C21 | C19 | 179.8° | 179.7° |
| N23 | C20 | C21 | C22 | 179.8° | 180.0° |
| N23 | C20 | C19 | C18 | 179.9° | 179.7° |
| N23 | C20 | C19 | H16 | 0.1° | 0.2° |
| N23 | C20 | C21 | H17 | 0.3° | 0.3° |
| C20 | N23 | H19 | H20 | 120.0° | 180.0° |
| C20 | C21 | C22 | H17 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.2° | 0.0° |
| C20 | C21 | C22 | C17 | 0.8° | 0.6° |
| C21 | C20 | C19 | H16 | 179.7° | 179.9° |
| C20 | C21 | C22 | H18 | 179.2° | 179.9° |
| C21 | C20 | N23 | H19 | 180.0° | 0.0° |
| C21 | C20 | N23 | H20 | 60.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.3° |
| C20 | C19 | C18 | H16 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C20 | C19 | C18 | H15 | 179.8° | 180.0° |
| C19 | C20 | C21 | H17 | 179.9° | 180.0° |
| C19 | C20 | N23 | H19 | 0.2° | 179.7° |
| C19 | C20 | N23 | H20 | 119.8° | 0.3° |
| C21 | C22 | C17 | H18 | 180.0° | 179.5° |
| C21 | C22 | C17 | C18 | 1.3° | 0.6° |
| C21 | C22 | C17 | C10 | 179.8° | 179.7° |
| C19 | C18 | C17 | C22 | 1.0° | 0.3° |
| C19 | C18 | C17 | H15 | 180.0° | 180.0° |
| C19 | C18 | C17 | C10 | 179.5° | 179.9° |
| O24 | C25 | O26 | H21 | 120.0° | 118.5° |
| O24 | C25 | O26 | H9 | 120.0° | 118.6° |
| C25 | O24 | C07 | C08 | 180.0° | 162.3° |
| C25 | O24 | C07 | C06 | 0.1° | 17.7° |
| O24 | C25 | O26 | C06 | 0.0° | 27.1° |
| O24 | C25 | H21 | H9 | 120.1° | 122.8° |
| C07 | O24 | C25 | O26 | 0.1° | 27.3° |
| O24 | C07 | C08 | C06 | 179.9° | 180.0° |
| O24 | C07 | C08 | C09 | 180.0° | 179.9° |
| O24 | C07 | C06 | O26 | 0.0° | 0.5° |
| O24 | C07 | C06 | C05 | 180.0° | 179.6° |
| O24 | C07 | C08 | H8 | 0.1° | 0.1° |
| C07 | O24 | C25 | H21 | 120.1° | 91.2° |
| C07 | O24 | C25 | H9 | 119.9° | 145.9° |
| C25 | O26 | C06 | C07 | 0.0° | 17.0° |
| C25 | O26 | C06 | C05 | 180.0° | 163.0° |
| O26 | C25 | H21 | H9 | 120.1° | 122.9° |
| C22 | C17 | C18 | C10 | 178.6° | 179.7° |
| C22 | C17 | C10 | C09 | 63.7° | 0.3° |
| C22 | C17 | C10 | N11 | 63.1° | 179.6° |
| C22 | C17 | C18 | H15 | 179.0° | 179.8° |
| C17 | C22 | C21 | H17 | 179.1° | 179.7° |
| C18 | C17 | C10 | C09 | 117.8° | 180.0° |
| C18 | C17 | C10 | N11 | 115.5° | 0.0° |
| C17 | C18 | C19 | H16 | 179.8° | 179.9° |
| C18 | C17 | C22 | H18 | 178.7° | 180.0° |
| C07 | C08 | C09 | H8 | 180.0° | 180.0° |
| C08 | C07 | C06 | O26 | 180.0° | 179.5° |
| C08 | C07 | C06 | C05 | 0.0° | 0.5° |
| C07 | C08 | C09 | C10 | 179.9° | 178.3° |
| C07 | C08 | C09 | C04 | 0.1° | 0.6° |
| C06 | C07 | C08 | C09 | 0.0° | 0.2° |
| C07 | C06 | O26 | C05 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.1° | 0.1° |
| C07 | C06 | C05 | H7 | 179.9° | 180.0° |
| C06 | C07 | C08 | H8 | 180.0° | 179.8° |
| C08 | C09 | C10 | C17 | 12.9° | 50.6° |
| C08 | C09 | C10 | C04 | 180.0° | 179.0° |
| C08 | C09 | C10 | N11 | 113.6° | 129.5° |
| C08 | C09 | C04 | C05 | 0.1° | 1.1° |
| C08 | C09 | C04 | C03 | 179.9° | 178.6° |
| C17 | C10 | C09 | N11 | 126.5° | 179.9° |
| C17 | C10 | C09 | C04 | 167.1° | 130.5° |
| C17 | C10 | N11 | N12 | 152.8° | 178.5° |
| C10 | C17 | C18 | H15 | 0.5° | 0.1° |
| C10 | C17 | C22 | H18 | 0.2° | 0.3° |
| O26 | C06 | C05 | C04 | 179.9° | 180.0° |
| O26 | C06 | C05 | H7 | 0.1° | 0.0° |
| C06 | O26 | C25 | H21 | 120.0° | 91.4° |
| C06 | O26 | C25 | H9 | 119.9° | 145.6° |
| C06 | C05 | C04 | C09 | 0.1° | 0.9° |
| C06 | C05 | C04 | H7 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 179.9° | 178.8° |
| C10 | C09 | C04 | C05 | 179.8° | 177.8° |
| C10 | C09 | C04 | C03 | 0.0° | 2.5° |
| C09 | C10 | N11 | N12 | 77.5° | 1.4° |
| C10 | C09 | C08 | H8 | 0.1° | 1.7° |
| C04 | C09 | C10 | N11 | 66.4° | 49.5° |
| C09 | C04 | C05 | C03 | 179.8° | 179.7° |
| C09 | C04 | C03 | C02 | 62.6° | 71.8° |
| C09 | C04 | C03 | H5 | 57.7° | 48.3° |
| C09 | C04 | C03 | H6 | 177.0° | 168.1° |
| C09 | C04 | C05 | H7 | 179.8° | 179.2° |
| C04 | C09 | C08 | H8 | 180.0° | 179.4° |
| C10 | N11 | N12 | C02 | 64.9° | 74.4° |
| C10 | N11 | N12 | C13 | 114.7° | 105.7° |
| C05 | C04 | C03 | C02 | 117.2° | 108.5° |
| C05 | C04 | C03 | H5 | 122.5° | 131.4° |
| C05 | C04 | C03 | H6 | 3.2° | 11.5° |
| C04 | C03 | C02 | H5 | 120.4° | 120.0° |
| C04 | C03 | C02 | H6 | 120.4° | 120.0° |
| C04 | C03 | C02 | N12 | 70.7° | 44.1° |
| C04 | C03 | C02 | C01 | 48.9° | 164.4° |
| C04 | C03 | C02 | H4 | 167.4° | 76.2° |
| C04 | C03 | H5 | H6 | 118.9° | 119.8° |
| C03 | C04 | C05 | H7 | 0.0° | 1.1° |
| N11 | N12 | C02 | C03 | 60.6° | 43.8° |
| N11 | N12 | C02 | C13 | 179.6° | 179.9° |
| N11 | N12 | C13 | N15 | 0.2° | 0.0° |
| N11 | N12 | C02 | C01 | 59.1° | 76.5° |
| N11 | N12 | C13 | O14 | 179.9° | 180.0° |
| N11 | N12 | C02 | H4 | 178.1° | 164.0° |
| C03 | C02 | N12 | C01 | 119.7° | 120.3° |
| C03 | C02 | N12 | H4 | 121.3° | 120.2° |
| C03 | C02 | N12 | C13 | 119.0° | 136.3° |
| C03 | C02 | C01 | H4 | 118.5° | 119.4° |
| C03 | C02 | C01 | H1 | 180.0° | 60.5° |
| C03 | C02 | C01 | H2 | 60.0° | 179.4° |
| C03 | C02 | C01 | H3 | 60.0° | 59.4° |
| C02 | C03 | H5 | H6 | 118.9° | 120.0° |
| C02 | N12 | C13 | N15 | 179.9° | 179.9° |
| N12 | C02 | C01 | H4 | 119.8° | 119.5° |
| C02 | N12 | C13 | O14 | 0.3° | 0.1° |
| N12 | C02 | C01 | H1 | 58.3° | 60.6° |
| N12 | C02 | C01 | H2 | 178.3° | 59.4° |
| N12 | C02 | C01 | H3 | 61.7° | 179.5° |
| N12 | C02 | C03 | H5 | 49.6° | 76.0° |
| N12 | C02 | C03 | H6 | 168.9° | 164.1° |
| N12 | C13 | N15 | O14 | 179.8° | 180.0° |
| N12 | C13 | N15 | C16 | 179.8° | 180.0° |
| C13 | N12 | C02 | C01 | 121.3° | 103.4° |
| C13 | N12 | C02 | H4 | 2.3° | 16.1° |
| N12 | C13 | N15 | H11 | 0.2° | 0.0° |
| C13 | N15 | C16 | H11 | 180.0° | 180.0° |
| C13 | N15 | C16 | H12 | 180.0° | 60.0° |
| C13 | N15 | C16 | H13 | 60.0° | 60.0° |
| C13 | N15 | C16 | H14 | 60.0° | 180.0° |
| C16 | N15 | C13 | O14 | 0.0° | 0.0° |
| N15 | C16 | H12 | H13 | 120.0° | 120.1° |
| N15 | C16 | H12 | H14 | 120.0° | 120.0° |
| N15 | C16 | H13 | H14 | 120.0° | 120.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 169.3° | 44.4° |
| C01 | C02 | C03 | H6 | 71.5° | 75.6° |
| O14 | C13 | N15 | H11 | 179.9° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H1 | C01 | C02 | H4 | 61.5° | 180.0° |
| H2 | C01 | C02 | H4 | 58.5° | 60.0° |
| H3 | C01 | C02 | H4 | 178.5° | 60.0° |
| H4 | C02 | C03 | H5 | 72.3° | 163.8° |
| H4 | C02 | C03 | H6 | 47.0° | 43.8° |
| H11 | N15 | C16 | H12 | 0.0° | 120.0° |
| H11 | N15 | C16 | H13 | 120.0° | 119.9° |
| H11 | N15 | C16 | H14 | 120.0° | 0.0° |
| H12 | C16 | H13 | H14 | 120.0° | 119.9° |
| H15 | C18 | C19 | H16 | 0.2° | 0.1° |
| H17 | C21 | C22 | H18 | 0.8° | 0.3° |
