GBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.55Å | |
| C12 | N15 | sing | 1.47Å | 1.47Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| N15 | C13 | sing | 1.47Å | 1.46Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C13 | C09 | sing | 1.53Å | 1.52Å | |
| C13 | C17 | sing | 1.51Å | 1.53Å | |
| C09 | N14 | sing | 1.47Å | 1.46Å | |
| C17 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N14 | C08 | sing | 1.47Å | 1.44Å | |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| O16 | C02 | sing | 1.36Å | 1.40Å | |
| O16 | C01 | sing | 1.43Å | 1.40Å | |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C05 | H12 | sing | 1.08Å | 1.08Å | |
| C06 | H13 | sing | 1.08Å | 1.08Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| N14 | H21 | sing | 1.01Å | 1.00Å | |
| N15 | H23 | sing | 1.01Å | 1.00Å | |
| C18 | H25 | sing | 1.08Å | 1.08Å | |
| C19 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | N15 | 114.9° | 109.5° |
| C12 | C11 | C10 | 112.7° | 109.3° |
| C12 | C11 | H17 | 108.6° | 109.4° |
| C12 | C11 | H18 | 108.6° | 109.6° |
| C11 | C12 | H19 | 108.1° | 109.5° |
| C11 | C12 | H20 | 108.1° | 109.5° |
| C12 | N15 | C13 | 112.7° | 111.2° |
| N15 | C12 | H19 | 108.1° | 109.5° |
| N15 | C12 | H20 | 108.1° | 109.5° |
| C12 | N15 | H23 | 108.7° | 111.0° |
| C11 | C10 | C09 | 111.5° | 109.1° |
| C11 | C10 | H1 | 109.0° | 109.6° |
| C11 | C10 | H2 | 109.0° | 109.6° |
| C10 | C11 | H17 | 108.7° | 109.5° |
| C10 | C11 | H18 | 108.6° | 109.5° |
| N15 | C13 | C09 | 109.7° | 109.5° |
| N15 | C13 | C17 | 110.5° | 109.5° |
| N15 | C13 | H3 | 110.2° | 109.5° |
| C13 | N15 | H23 | 108.7° | 111.0° |
| C10 | C09 | C13 | 111.1° | 109.3° |
| C10 | C09 | N14 | 108.6° | 109.5° |
| C09 | C10 | H1 | 109.0° | 109.5° |
| C09 | C10 | H2 | 109.0° | 109.5° |
| C10 | C09 | H16 | 109.3° | 109.5° |
| C09 | C13 | C17 | 107.8° | 109.5° |
| C13 | C09 | N14 | 108.3° | 109.5° |
| C09 | C13 | H3 | 109.4° | 109.4° |
| C13 | C09 | H16 | 109.3° | 109.5° |
| C13 | C17 | C22 | 120.4° | 120.0° |
| C13 | C17 | C18 | 119.5° | 120.0° |
| C17 | C13 | H3 | 109.2° | 109.5° |
| C09 | N14 | C08 | 109.4° | 111.0° |
| N14 | C09 | H16 | 110.2° | 109.5° |
| C09 | N14 | H21 | 109.5° | 111.0° |
| C22 | C17 | C18 | 120.0° | 120.0° |
| C17 | C22 | C21 | 120.0° | 120.0° |
| C17 | C22 | H6 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.0° |
| C17 | C18 | H25 | 120.0° | 120.0° |
| N14 | C08 | C07 | 105.3° | 109.5° |
| N14 | C08 | H14 | 110.5° | 109.5° |
| N14 | C08 | H15 | 110.5° | 109.5° |
| C08 | N14 | H21 | 109.5° | 111.0° |
| C22 | C21 | C20 | 119.9° | 120.0° |
| C22 | C21 | H5 | 120.0° | 120.0° |
| C21 | C22 | H6 | 120.0° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C19 | C18 | H25 | 120.0° | 120.0° |
| C18 | C19 | H26 | 120.0° | 120.0° |
| C08 | C07 | C06 | 119.1° | 120.0° |
| C08 | C07 | C02 | 120.5° | 120.0° |
| C07 | C08 | H14 | 110.5° | 109.5° |
| C07 | C08 | H15 | 110.5° | 109.4° |
| C21 | C20 | C19 | 120.1° | 120.0° |
| C21 | C20 | H4 | 119.9° | 120.0° |
| C20 | C21 | H5 | 120.0° | 120.0° |
| C19 | C20 | H4 | 120.0° | 120.0° |
| C20 | C19 | H26 | 120.0° | 120.0° |
| C06 | C07 | C02 | 120.4° | 120.0° |
| C07 | C06 | C05 | 120.3° | 120.0° |
| C07 | C06 | H13 | 119.9° | 120.0° |
| C07 | C02 | O16 | 119.6° | 120.1° |
| C07 | C02 | C03 | 119.5° | 119.9° |
| C02 | O16 | C01 | 114.6° | 117.0° |
| O16 | C02 | C03 | 120.9° | 120.1° |
| O16 | C01 | H7 | 109.5° | 109.4° |
| O16 | C01 | H8 | 109.5° | 109.5° |
| O16 | C01 | H9 | 109.5° | 109.4° |
| C06 | C05 | C04 | 119.3° | 120.1° |
| C06 | C05 | H12 | 120.3° | 119.9° |
| C05 | C06 | H13 | 119.9° | 120.0° |
| C02 | C03 | C04 | 120.1° | 120.0° |
| C02 | C03 | H10 | 119.9° | 120.1° |
| C05 | C04 | C03 | 120.4° | 120.1° |
| C05 | C04 | H11 | 119.8° | 119.9° |
| C04 | C05 | H12 | 120.4° | 120.0° |
| C04 | C03 | H10 | 119.9° | 120.0° |
| C03 | C04 | H11 | 119.8° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.4° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H14 | C08 | H15 | 109.5° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H19 | C12 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | N15 | H19 | 120.8° | 120.0° |
| C11 | C12 | N15 | H20 | 120.8° | 120.0° |
| C12 | C11 | C10 | H17 | 120.5° | 119.9° |
| C12 | C11 | C10 | H18 | 120.5° | 120.0° |
| C11 | C12 | N15 | C13 | 7.6° | 61.8° |
| C12 | C11 | C10 | C09 | 31.3° | 57.7° |
| C12 | C11 | C10 | H1 | 89.0° | 62.2° |
| C12 | C11 | C10 | H2 | 151.6° | 177.6° |
| C12 | C11 | H17 | H18 | 118.5° | 120.1° |
| C11 | C12 | H19 | H20 | 117.5° | 120.0° |
| C11 | C12 | N15 | H23 | 112.8° | 174.2° |
| N15 | C12 | C11 | C10 | 50.3° | 59.2° |
| C12 | N15 | C13 | H23 | 120.5° | 124.1° |
| C12 | N15 | C13 | C09 | 49.7° | 61.7° |
| C12 | N15 | C13 | C17 | 168.4° | 178.2° |
| C12 | N15 | C13 | H3 | 70.8° | 58.2° |
| N15 | C12 | C11 | H17 | 170.8° | 179.1° |
| N15 | C12 | C11 | H18 | 70.2° | 60.8° |
| N15 | C12 | H19 | H20 | 117.5° | 120.0° |
| C11 | C10 | C09 | H1 | 120.3° | 119.9° |
| C11 | C10 | C09 | H2 | 120.3° | 119.9° |
| C11 | C10 | C09 | C13 | 23.8° | 57.7° |
| C11 | C10 | C09 | N14 | 95.2° | 62.3° |
| C11 | C10 | H1 | H2 | 119.1° | 120.2° |
| C11 | C10 | C09 | H16 | 144.6° | 177.6° |
| C10 | C11 | H17 | H18 | 118.5° | 120.1° |
| C10 | C11 | C12 | H19 | 171.1° | 60.8° |
| C10 | C11 | C12 | H20 | 70.5° | 179.2° |
| N15 | C13 | C09 | C10 | 68.3° | 59.2° |
| N15 | C13 | C09 | C17 | 120.3° | 120.0° |
| N15 | C13 | C09 | H3 | 121.0° | 120.0° |
| N15 | C13 | C17 | H3 | 121.4° | 120.0° |
| N15 | C13 | C09 | N14 | 50.9° | 60.8° |
| N15 | C13 | C17 | C22 | 28.4° | 140.0° |
| N15 | C13 | C17 | C18 | 152.0° | 39.8° |
| N15 | C13 | C09 | H16 | 171.0° | 179.1° |
| C13 | N15 | C12 | H19 | 128.4° | 58.3° |
| C13 | N15 | C12 | H20 | 113.1° | 178.2° |
| C10 | C09 | C13 | N14 | 119.2° | 120.0° |
| C10 | C09 | C13 | H16 | 120.7° | 119.9° |
| C10 | C09 | C13 | C17 | 171.4° | 179.2° |
| C10 | C09 | N14 | H16 | 119.7° | 120.1° |
| C10 | C09 | N14 | C08 | 66.1° | 85.0° |
| C09 | C10 | H1 | H2 | 119.1° | 120.1° |
| C10 | C09 | C13 | H3 | 52.7° | 60.8° |
| C09 | C10 | C11 | H17 | 151.7° | 177.6° |
| C09 | C10 | C11 | H18 | 89.2° | 62.3° |
| C10 | C09 | N14 | H21 | 173.9° | 151.1° |
| C09 | C13 | C17 | H3 | 118.8° | 120.0° |
| C13 | C09 | N14 | H16 | 119.6° | 120.1° |
| C09 | C13 | C17 | C22 | 91.4° | 100.0° |
| C09 | C13 | C17 | C18 | 88.2° | 80.3° |
| C13 | C09 | N14 | C08 | 173.2° | 155.2° |
| C13 | C09 | C10 | H1 | 144.1° | 62.3° |
| C13 | C09 | C10 | H2 | 96.5° | 177.6° |
| C13 | C09 | N14 | H21 | 53.2° | 31.2° |
| C09 | C13 | N15 | H23 | 170.2° | 174.2° |
| C17 | C13 | C09 | N14 | 69.4° | 59.2° |
| C13 | C17 | C22 | C18 | 179.6° | 179.8° |
| C13 | C17 | C22 | C21 | 179.9° | 180.0° |
| C13 | C17 | C18 | C19 | 179.8° | 180.0° |
| C13 | C17 | C22 | H6 | 0.1° | 0.0° |
| C17 | C13 | C09 | H16 | 50.7° | 60.9° |
| C17 | C13 | N15 | H23 | 71.1° | 54.2° |
| C13 | C17 | C18 | H25 | 0.1° | 0.0° |
| C09 | N14 | C08 | H21 | 120.0° | 124.0° |
| C09 | N14 | C08 | C07 | 93.7° | 180.0° |
| N14 | C09 | C10 | H1 | 25.1° | 177.8° |
| N14 | C09 | C10 | H2 | 144.5° | 57.6° |
| N14 | C09 | C13 | H3 | 171.9° | 179.2° |
| C09 | N14 | C08 | H14 | 147.0° | 60.0° |
| C09 | N14 | C08 | H15 | 25.6° | 60.0° |
| C17 | C22 | C21 | H6 | 180.0° | 180.0° |
| C22 | C17 | C18 | C19 | 0.3° | 0.2° |
| C17 | C22 | C21 | C20 | 0.2° | 0.0° |
| C22 | C17 | C13 | H3 | 149.8° | 20.0° |
| C17 | C22 | C21 | H5 | 179.8° | 179.9° |
| C22 | C17 | C18 | H25 | 179.7° | 179.7° |
| C18 | C17 | C22 | C21 | 0.3° | 0.3° |
| C17 | C18 | C19 | H25 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C13 | H3 | 30.6° | 159.8° |
| C18 | C17 | C22 | H6 | 179.7° | 179.7° |
| C17 | C18 | C19 | H26 | 180.0° | 180.0° |
| N14 | C08 | C07 | H14 | 119.4° | 120.0° |
| N14 | C08 | C07 | H15 | 119.3° | 120.0° |
| N14 | C08 | C07 | C06 | 30.7° | 100.0° |
| N14 | C08 | C07 | C02 | 148.9° | 80.0° |
| N14 | C08 | H14 | H15 | 121.9° | 120.0° |
| C08 | N14 | C09 | H16 | 53.6° | 35.1° |
| C22 | C21 | C20 | H5 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.0° | 0.3° |
| C22 | C21 | C20 | H4 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C18 | C19 | C20 | H26 | 180.0° | 180.0° |
| C18 | C19 | C20 | H4 | 179.9° | 180.0° |
| C08 | C07 | C06 | C02 | 179.6° | 180.0° |
| C08 | C07 | C02 | O16 | 0.3° | 0.2° |
| C08 | C07 | C06 | C05 | 180.0° | 180.0° |
| C08 | C07 | C02 | C03 | 180.0° | 180.0° |
| C08 | C07 | C06 | H13 | 0.0° | 0.1° |
| C07 | C08 | H14 | H15 | 121.9° | 120.0° |
| C07 | C08 | N14 | H21 | 26.3° | 56.0° |
| C21 | C20 | C19 | H4 | 180.0° | 179.7° |
| C20 | C21 | C22 | H6 | 179.8° | 180.0° |
| C21 | C20 | C19 | H26 | 179.9° | 179.7° |
| C19 | C20 | C21 | H5 | 180.0° | 179.6° |
| C20 | C19 | C18 | H25 | 179.9° | 180.0° |
| C06 | C07 | C02 | O16 | 179.8° | 179.7° |
| C07 | C06 | C05 | H13 | 180.0° | 179.9° |
| C06 | C07 | C02 | C03 | 0.5° | 0.0° |
| C07 | C06 | C05 | C04 | 0.3° | 0.0° |
| C07 | C06 | C05 | H12 | 179.7° | 179.9° |
| C06 | C07 | C08 | H14 | 88.7° | 20.0° |
| C06 | C07 | C08 | H15 | 150.0° | 140.0° |
| C07 | C02 | O16 | C03 | 179.7° | 179.8° |
| C07 | C02 | O16 | C01 | 175.8° | 179.7° |
| C02 | C07 | C06 | C05 | 0.5° | 0.0° |
| C07 | C02 | C03 | C04 | 0.4° | 0.1° |
| C07 | C02 | C03 | H10 | 179.6° | 180.0° |
| C02 | C07 | C06 | H13 | 179.5° | 179.9° |
| C02 | C07 | C08 | H14 | 91.8° | 160.0° |
| C02 | C07 | C08 | H15 | 29.5° | 40.0° |
| O16 | C02 | C03 | C04 | 180.0° | 179.7° |
| C02 | O16 | C01 | H7 | 180.0° | 60.0° |
| C02 | O16 | C01 | H8 | 60.0° | 60.0° |
| C02 | O16 | C01 | H9 | 60.0° | 180.0° |
| O16 | C02 | C03 | H10 | 0.0° | 0.2° |
| C01 | O16 | C02 | C03 | 4.5° | 0.0° |
| O16 | C01 | H7 | H8 | 120.0° | 120.0° |
| O16 | C01 | H7 | H9 | 120.0° | 120.0° |
| O16 | C01 | H8 | H9 | 120.0° | 120.0° |
| C06 | C05 | C04 | H12 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C06 | C05 | C04 | H11 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.1° |
| C02 | C03 | C04 | H10 | 180.0° | 179.9° |
| C02 | C03 | C04 | H11 | 179.8° | 180.0° |
| C05 | C04 | C03 | H11 | 180.0° | 179.9° |
| C05 | C04 | C03 | H10 | 179.8° | 180.0° |
| C04 | C05 | C06 | H13 | 179.7° | 180.0° |
| C03 | C04 | C05 | H12 | 179.8° | 180.0° |
| H1 | C10 | C09 | H16 | 95.2° | 57.7° |
| H1 | C10 | C11 | H17 | 31.5° | 57.7° |
| H1 | C10 | C11 | H18 | 150.5° | 177.8° |
| H2 | C10 | C09 | H16 | 24.3° | 62.5° |
| H2 | C10 | C11 | H17 | 88.0° | 62.5° |
| H2 | C10 | C11 | H18 | 31.1° | 57.6° |
| H3 | C13 | C09 | H16 | 68.0° | 59.1° |
| H3 | C13 | N15 | H23 | 49.7° | 65.8° |
| H4 | C20 | C21 | H5 | 0.0° | 0.0° |
| H4 | C20 | C19 | H26 | 0.1° | 0.0° |
| H5 | C21 | C22 | H6 | 0.2° | 0.1° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H10 | C03 | C04 | H11 | 0.2° | 0.1° |
| H11 | C04 | C05 | H12 | 0.2° | 0.1° |
| H12 | C05 | C06 | H13 | 0.3° | 0.1° |
| H14 | C08 | N14 | H21 | 93.0° | 63.9° |
| H15 | C08 | N14 | H21 | 145.6° | 176.0° |
| H16 | C09 | N14 | H21 | 66.4° | 88.8° |
| H17 | C11 | C12 | H19 | 68.4° | 59.1° |
| H17 | C11 | C12 | H20 | 50.0° | 60.9° |
| H18 | C11 | C12 | H19 | 50.6° | 179.2° |
| H18 | C11 | C12 | H20 | 169.0° | 59.2° |
| H19 | C12 | N15 | H23 | 8.0° | 65.8° |
| H20 | C12 | N15 | H23 | 126.4° | 54.2° |
| H25 | C18 | C19 | H26 | 0.0° | 0.0° |
