GBU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.47Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.47Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.44Å | Aromatic |
| C16 | C14 | sing | 1.51Å | 1.53Å | |
| O09 | C08 | sing | 1.36Å | 1.47Å | |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | C10 | sing | 1.39Å | 1.33Å | Aromatic |
| C14 | C06 | sing | 1.51Å | 1.58Å | |
| C14 | C15 | sing | 1.53Å | 1.49Å | |
| C06 | C05 | doub | 1.38Å | 1.34Å | Aromatic |
| C15 | N02 | sing | 1.47Å | 1.40Å | |
| C10 | O11 | sing | 1.36Å | 1.48Å | |
| C10 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.55Å | |
| N02 | C01 | sing | 1.47Å | 1.28Å | |
| N02 | C03 | sing | 1.46Å | 1.40Å | |
| C12 | CL1 | sing | 1.74Å | 1.79Å | |
| C04 | C03 | sing | 1.53Å | 1.49Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| 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 | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| O09 | H20 | sing | 0.97Å | 0.95Å | |
| O11 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C18 | 119.9° | 120.0° |
| C20 | C21 | C22 | 119.8° | 120.0° |
| C21 | C20 | H4 | 120.1° | 120.0° |
| C20 | C21 | H5 | 120.1° | 120.0° |
| C20 | C18 | C19 | 120.2° | 120.0° |
| C20 | C18 | C17 | 120.1° | 120.0° |
| C18 | C20 | H4 | 120.0° | 120.0° |
| C21 | C22 | C16 | 120.1° | 120.0° |
| C22 | C21 | H5 | 120.1° | 120.0° |
| C21 | C22 | H6 | 120.0° | 120.0° |
| C19 | C18 | C17 | 119.8° | 120.1° |
| C18 | C19 | H16 | 109.5° | 109.5° |
| C18 | C19 | H17 | 109.5° | 109.4° |
| C18 | C19 | H18 | 109.5° | 109.4° |
| C18 | C17 | C16 | 120.0° | 120.0° |
| C18 | C17 | H3 | 120.0° | 120.0° |
| C22 | C16 | C17 | 120.2° | 120.0° |
| C22 | C16 | C14 | 119.9° | 120.0° |
| C16 | C22 | H6 | 120.0° | 120.0° |
| C17 | C16 | C14 | 119.9° | 120.0° |
| C16 | C17 | H3 | 120.0° | 120.0° |
| C16 | C14 | C06 | 106.7° | 109.1° |
| C16 | C14 | C15 | 108.0° | 109.1° |
| C16 | C14 | H15 | 109.6° | 109.1° |
| O09 | C08 | C07 | 120.0° | 120.2° |
| O09 | C08 | C10 | 119.8° | 120.1° |
| C08 | O09 | H20 | 109.5° | 114.0° |
| C08 | C07 | C06 | 120.0° | 120.6° |
| C07 | C08 | C10 | 120.1° | 119.7° |
| C08 | C07 | H14 | 120.0° | 119.7° |
| C07 | C06 | C14 | 120.1° | 117.3° |
| C07 | C06 | C05 | 119.6° | 119.7° |
| C06 | C07 | H14 | 120.0° | 119.7° |
| C08 | C10 | O11 | 120.1° | 120.3° |
| C08 | C10 | C12 | 120.0° | 119.5° |
| C06 | C14 | C15 | 113.1° | 111.2° |
| C14 | C06 | C05 | 120.3° | 123.0° |
| C06 | C14 | H15 | 109.1° | 109.1° |
| C14 | C15 | N02 | 112.9° | 108.6° |
| C14 | C15 | H1 | 108.6° | 109.6° |
| C14 | C15 | H2 | 108.6° | 109.6° |
| C15 | C14 | H15 | 110.2° | 109.2° |
| C06 | C05 | C12 | 120.5° | 120.0° |
| C06 | C05 | C04 | 121.5° | 122.2° |
| C15 | N02 | C01 | 109.3° | 111.0° |
| C15 | N02 | C03 | 113.0° | 111.4° |
| N02 | C15 | H1 | 108.6° | 109.6° |
| N02 | C15 | H2 | 108.6° | 109.6° |
| O11 | C10 | C12 | 119.9° | 120.2° |
| C10 | O11 | H21 | 109.5° | 114.0° |
| C10 | C12 | C05 | 119.8° | 120.5° |
| C10 | C12 | CL1 | 119.9° | 119.8° |
| C12 | C05 | C04 | 118.0° | 117.8° |
| C05 | C12 | CL1 | 120.3° | 119.7° |
| C05 | C04 | C03 | 113.1° | 110.7° |
| C05 | C04 | H12 | 108.6° | 109.2° |
| C05 | C04 | H13 | 108.5° | 109.2° |
| C01 | N02 | C03 | 110.1° | 111.0° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| N02 | C01 | H8 | 109.5° | 109.5° |
| N02 | C01 | H9 | 109.5° | 109.5° |
| N02 | C03 | C04 | 112.9° | 107.9° |
| N02 | C03 | H10 | 108.6° | 109.8° |
| N02 | C03 | H11 | 108.6° | 109.8° |
| C04 | C03 | H10 | 108.6° | 109.8° |
| C04 | C03 | H11 | 108.6° | 109.7° |
| C03 | C04 | H12 | 108.5° | 109.2° |
| C03 | C04 | H13 | 108.6° | 109.2° |
| H1 | C15 | H2 | 109.5° | 109.8° |
| H7 | C01 | H8 | 109.5° | 109.4° |
| H7 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.4° | 109.5° |
| H10 | C03 | H11 | 109.4° | 109.8° |
| H12 | C04 | H13 | 109.5° | 109.3° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H18 | 109.4° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C18 | H4 | 180.0° | 179.7° |
| C20 | C21 | C22 | H5 | 180.0° | 179.8° |
| C21 | C20 | C18 | C19 | 180.0° | 180.0° |
| C21 | C20 | C18 | C17 | 0.0° | 0.0° |
| C20 | C21 | C22 | C16 | 0.0° | 0.5° |
| C20 | C21 | C22 | H6 | 180.0° | 180.0° |
| C18 | C20 | C21 | C22 | 0.0° | 0.2° |
| C20 | C18 | C19 | C17 | 180.0° | 180.0° |
| C20 | C18 | C17 | C16 | 0.0° | 0.0° |
| C20 | C18 | C17 | H3 | 180.0° | 179.7° |
| C18 | C20 | C21 | H5 | 179.9° | 180.0° |
| C20 | C18 | C19 | H16 | 90.0° | 90.0° |
| C20 | C18 | C19 | H17 | 150.0° | 150.0° |
| C20 | C18 | C19 | H18 | 30.0° | 30.1° |
| C21 | C22 | C16 | H6 | 180.0° | 179.5° |
| C21 | C22 | C16 | C17 | 0.0° | 0.5° |
| C21 | C22 | C16 | C14 | 180.0° | 179.5° |
| C22 | C21 | C20 | H4 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 180.0° | 180.0° |
| C19 | C18 | C17 | H3 | 0.0° | 0.3° |
| C19 | C18 | C20 | H4 | 0.0° | 0.3° |
| C18 | C19 | H16 | H17 | 120.0° | 120.0° |
| C18 | C19 | H16 | H18 | 120.0° | 120.0° |
| C18 | C19 | H17 | H18 | 120.0° | 119.9° |
| C18 | C17 | C16 | C22 | 0.0° | 0.2° |
| C18 | C17 | C16 | H3 | 180.0° | 179.8° |
| C18 | C17 | C16 | C14 | 180.0° | 179.7° |
| C17 | C18 | C20 | H4 | 180.0° | 179.7° |
| C17 | C18 | C19 | H16 | 90.0° | 90.0° |
| C17 | C18 | C19 | H17 | 30.0° | 30.0° |
| C17 | C18 | C19 | H18 | 150.0° | 149.9° |
| C22 | C16 | C17 | C14 | 180.0° | 179.9° |
| C22 | C16 | C14 | C06 | 94.6° | 59.9° |
| C22 | C16 | C14 | C15 | 143.5° | 61.8° |
| C22 | C16 | C17 | H3 | 180.0° | 180.0° |
| C16 | C22 | C21 | H5 | 180.0° | 179.8° |
| C22 | C16 | C14 | H15 | 23.4° | 179.1° |
| C17 | C16 | C14 | C06 | 85.3° | 120.0° |
| C17 | C16 | C14 | C15 | 36.6° | 118.3° |
| C17 | C16 | C22 | H6 | 180.0° | 180.0° |
| C17 | C16 | C14 | H15 | 156.6° | 0.8° |
| C16 | C14 | C06 | C07 | 2.4° | 31.9° |
| C16 | C14 | C06 | C15 | 118.6° | 120.4° |
| C16 | C14 | C06 | H15 | 118.4° | 119.1° |
| C16 | C14 | C15 | H15 | 119.7° | 119.1° |
| C16 | C14 | C06 | C05 | 177.5° | 149.9° |
| C16 | C14 | C15 | N02 | 160.5° | 148.2° |
| C16 | C14 | C15 | H1 | 79.1° | 92.1° |
| C16 | C14 | C15 | H2 | 39.9° | 28.5° |
| C14 | C16 | C17 | H3 | 0.0° | 0.0° |
| C14 | C16 | C22 | H6 | 0.0° | 0.1° |
| O09 | C08 | C07 | C10 | 180.0° | 180.0° |
| O09 | C08 | C07 | C06 | 180.0° | 179.8° |
| O09 | C08 | C10 | O11 | 0.0° | 0.6° |
| O09 | C08 | C10 | C12 | 180.0° | 179.6° |
| O09 | C08 | C07 | H14 | 0.0° | 0.2° |
| C08 | C07 | C06 | H14 | 180.0° | 180.0° |
| C08 | C07 | C06 | C14 | 179.9° | 177.2° |
| C08 | C07 | C06 | C05 | 0.0° | 1.1° |
| C07 | C08 | C10 | O11 | 180.0° | 179.4° |
| C07 | C08 | C10 | C12 | 0.0° | 0.4° |
| C07 | C08 | O09 | H20 | 180.0° | 90.0° |
| C06 | C07 | C08 | C10 | 0.0° | 0.2° |
| C07 | C06 | C14 | C05 | 179.9° | 178.2° |
| C07 | C06 | C14 | C15 | 121.0° | 152.3° |
| C07 | C06 | C05 | C12 | 0.1° | 1.3° |
| C07 | C06 | C05 | C04 | 180.0° | 177.9° |
| C07 | C06 | C14 | H15 | 115.9° | 87.2° |
| C08 | C10 | O11 | C12 | 180.0° | 179.7° |
| C08 | C10 | C12 | C05 | 0.0° | 0.1° |
| C08 | C10 | C12 | CL1 | 180.0° | 179.9° |
| C10 | C08 | C07 | H14 | 180.0° | 179.8° |
| C10 | C08 | O09 | H20 | 0.0° | 90.0° |
| C08 | C10 | O11 | H21 | 180.0° | 89.8° |
| C06 | C14 | C15 | H15 | 122.4° | 120.4° |
| C06 | C14 | C15 | N02 | 81.7° | 91.4° |
| C14 | C06 | C05 | C12 | 180.0° | 176.9° |
| C14 | C06 | C05 | C04 | 0.1° | 3.9° |
| C06 | C14 | C15 | H1 | 38.8° | 28.4° |
| C06 | C14 | C15 | H2 | 157.8° | 148.9° |
| C14 | C06 | C07 | H14 | 0.1° | 2.8° |
| C15 | C14 | C06 | C05 | 58.9° | 29.5° |
| C14 | C15 | N02 | H1 | 120.5° | 119.7° |
| C14 | C15 | N02 | H2 | 120.5° | 119.7° |
| C14 | C15 | N02 | C01 | 160.8° | 174.5° |
| C14 | C15 | N02 | C03 | 76.2° | 61.2° |
| C14 | C15 | H1 | H2 | 118.4° | 120.4° |
| C06 | C05 | C12 | C10 | 0.1° | 0.7° |
| C06 | C05 | C12 | C04 | 179.9° | 179.2° |
| C06 | C05 | C12 | CL1 | 179.9° | 179.3° |
| C06 | C05 | C04 | C03 | 59.2° | 50.3° |
| C06 | C05 | C04 | H12 | 61.3° | 70.0° |
| C06 | C05 | C04 | H13 | 179.8° | 170.6° |
| C05 | C06 | C07 | H14 | 180.0° | 178.9° |
| C05 | C06 | C14 | H15 | 64.2° | 91.0° |
| C15 | N02 | C01 | C03 | 124.7° | 124.5° |
| C15 | N02 | C03 | C04 | 76.4° | 33.2° |
| N02 | C15 | H1 | H2 | 118.4° | 120.5° |
| C15 | N02 | C01 | H7 | 180.0° | 60.0° |
| C15 | N02 | C01 | H8 | 60.0° | 180.0° |
| C15 | N02 | C01 | H9 | 60.0° | 60.0° |
| C15 | N02 | C03 | H10 | 44.1° | 86.5° |
| C15 | N02 | C03 | H11 | 163.0° | 152.7° |
| N02 | C15 | C14 | H15 | 40.7° | 29.1° |
| O11 | C10 | C12 | C05 | 180.0° | 179.6° |
| O11 | C10 | C12 | CL1 | 0.0° | 0.4° |
| C10 | C12 | C05 | CL1 | 180.0° | 180.0° |
| C10 | C12 | C05 | C04 | 180.0° | 178.5° |
| C12 | C10 | O11 | H21 | 0.0° | 90.0° |
| C12 | C05 | C04 | C03 | 120.8° | 130.5° |
| C12 | C05 | C04 | H12 | 118.6° | 109.2° |
| C12 | C05 | C04 | H13 | 0.3° | 10.2° |
| C05 | C04 | C03 | N02 | 82.3° | 93.1° |
| C04 | C05 | C12 | CL1 | 0.0° | 1.5° |
| C05 | C04 | C03 | H12 | 120.5° | 120.3° |
| C05 | C04 | C03 | H13 | 120.5° | 120.3° |
| C05 | C04 | C03 | H10 | 38.3° | 26.5° |
| C05 | C04 | C03 | H11 | 157.2° | 147.3° |
| C05 | C04 | H12 | H13 | 118.3° | 119.4° |
| C01 | N02 | C03 | C04 | 161.1° | 91.1° |
| C01 | N02 | C15 | H1 | 78.7° | 65.8° |
| C01 | N02 | C15 | H2 | 40.3° | 54.8° |
| N02 | C01 | H7 | H8 | 120.0° | 120.0° |
| N02 | C01 | H7 | H9 | 120.0° | 120.0° |
| N02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C01 | N02 | C03 | H10 | 78.4° | 149.3° |
| C01 | N02 | C03 | H11 | 40.5° | 28.5° |
| N02 | C03 | C04 | H10 | 120.5° | 119.7° |
| N02 | C03 | C04 | H11 | 120.5° | 119.6° |
| C03 | N02 | C15 | H1 | 44.3° | 58.5° |
| C03 | N02 | C15 | H2 | 163.3° | 179.1° |
| C03 | N02 | C01 | H7 | 55.3° | 175.5° |
| C03 | N02 | C01 | H8 | 64.7° | 55.5° |
| C03 | N02 | C01 | H9 | 175.3° | 64.5° |
| N02 | C03 | H10 | H11 | 118.4° | 120.8° |
| N02 | C03 | C04 | H12 | 38.3° | 27.2° |
| N02 | C03 | C04 | H13 | 157.2° | 146.6° |
| C04 | C03 | H10 | H11 | 118.4° | 120.7° |
| C03 | C04 | H12 | H13 | 118.4° | 119.4° |
| H1 | C15 | C14 | H15 | 161.2° | 148.8° |
| H2 | C15 | C14 | H15 | 79.8° | 90.7° |
| H4 | C20 | C21 | H5 | 0.1° | 0.3° |
| H5 | C21 | C22 | H6 | 0.0° | 0.2° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H10 | C03 | C04 | H12 | 158.8° | 146.8° |
| H10 | C03 | C04 | H13 | 82.3° | 93.8° |
| H11 | C03 | C04 | H12 | 82.2° | 92.4° |
| H11 | C03 | C04 | H13 | 36.7° | 27.0° |
| H16 | C19 | H17 | H18 | 120.0° | 120.1° |
