SGG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | P03 | doub | 1.48Å | 1.51Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | P03 | sing | 1.82Å | 1.86Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| P03 | O08 | sing | 1.61Å | 1.51Å | |
| P03 | C19 | sing | 1.82Å | 1.86Å | |
| O10 | C17 | sing | 1.43Å | 1.40Å | |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| C20 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | N05 | sing | 1.47Å | 1.45Å | |
| CL2 | C04 | sing | 1.74Å | 1.78Å | |
| N05 | C14 | sing | 1.47Å | 1.45Å | |
| CL1 | C13 | sing | 1.74Å | 1.78Å | |
| C04 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| N05 | H20 | sing | 1.01Å | 1.00Å | |
| O08 | H22 | sing | 0.97Å | 0.95Å | |
| O10 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O06 | P03 | C18 | 109.4° | 109.5° |
| O06 | P03 | O08 | 109.5° | 109.5° |
| O06 | P03 | C19 | 109.4° | 109.5° |
| C21 | C22 | C23 | 120.0° | 120.0° |
| C22 | C21 | C20 | 120.0° | 120.0° |
| C22 | C21 | H5 | 120.0° | 120.0° |
| C21 | C22 | H6 | 120.0° | 120.0° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C23 | C22 | H6 | 120.0° | 120.0° |
| C22 | C23 | H18 | 120.0° | 120.0° |
| C21 | C20 | C19 | 120.0° | 120.0° |
| C21 | C20 | C25 | 120.0° | 120.0° |
| C20 | C21 | H5 | 120.0° | 120.0° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| C23 | C24 | H7 | 120.0° | 120.1° |
| C24 | C23 | H18 | 120.0° | 120.0° |
| P03 | C18 | C17 | 109.3° | 109.5° |
| C18 | P03 | O08 | 109.2° | 109.5° |
| C18 | P03 | C19 | 109.9° | 109.5° |
| P03 | C18 | H14 | 109.5° | 109.5° |
| P03 | C18 | H15 | 109.5° | 109.4° |
| C18 | C17 | O10 | 109.3° | 109.5° |
| C18 | C17 | C16 | 109.3° | 109.5° |
| C18 | C17 | H4 | 109.0° | 109.4° |
| C17 | C18 | H14 | 109.5° | 109.5° |
| C17 | C18 | H15 | 109.5° | 109.5° |
| O08 | P03 | C19 | 109.4° | 109.5° |
| P03 | O08 | H22 | 109.5° | 114.0° |
| P03 | C19 | C20 | 109.4° | 109.5° |
| P03 | C19 | H16 | 109.5° | 109.5° |
| P03 | C19 | H17 | 109.5° | 109.5° |
| O10 | C17 | C16 | 109.4° | 109.5° |
| O10 | C17 | H4 | 110.8° | 109.5° |
| C17 | O10 | H23 | 109.5° | 114.0° |
| C19 | C20 | C25 | 120.0° | 120.0° |
| C20 | C19 | H16 | 109.5° | 109.4° |
| C20 | C19 | H17 | 109.5° | 109.5° |
| C20 | C25 | C24 | 120.1° | 120.0° |
| C20 | C25 | H19 | 120.0° | 120.0° |
| C25 | C24 | H7 | 120.0° | 119.9° |
| C24 | C25 | H19 | 120.0° | 120.0° |
| C17 | C16 | N05 | 109.7° | 109.5° |
| C16 | C17 | H4 | 109.0° | 109.5° |
| C17 | C16 | H12 | 109.5° | 109.5° |
| C17 | C16 | H13 | 109.4° | 109.5° |
| C16 | N05 | C14 | 110.3° | 111.0° |
| N05 | C16 | H12 | 109.4° | 109.4° |
| N05 | C16 | H13 | 109.4° | 109.4° |
| C16 | N05 | H20 | 109.3° | 111.0° |
| CL2 | C04 | C13 | 120.0° | 120.0° |
| CL2 | C04 | C07 | 120.0° | 120.0° |
| N05 | C14 | C09 | 110.3° | 109.5° |
| N05 | C14 | C15 | 109.1° | 109.5° |
| N05 | C14 | H11 | 110.2° | 109.4° |
| C14 | N05 | H20 | 109.3° | 110.9° |
| CL1 | C13 | C04 | 119.8° | 120.0° |
| CL1 | C13 | C12 | 120.2° | 120.1° |
| C13 | C04 | C07 | 120.0° | 120.0° |
| C04 | C13 | C12 | 120.0° | 119.9° |
| C04 | C07 | C09 | 120.0° | 120.0° |
| C04 | C07 | H8 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.0° | 120.0° |
| C13 | C12 | H10 | 120.0° | 120.0° |
| C07 | C09 | C11 | 120.0° | 120.1° |
| C07 | C09 | C14 | 119.7° | 120.0° |
| C09 | C07 | H8 | 120.0° | 120.0° |
| C12 | C11 | C09 | 119.9° | 120.0° |
| C12 | C11 | H9 | 120.0° | 119.9° |
| C11 | C12 | H10 | 120.0° | 120.0° |
| C11 | C09 | C14 | 120.3° | 119.9° |
| C09 | C11 | H9 | 120.1° | 120.0° |
| C09 | C14 | C15 | 108.8° | 109.5° |
| C09 | C14 | H11 | 109.2° | 109.5° |
| C14 | C15 | H1 | 109.5° | 109.5° |
| C14 | C15 | H2 | 109.4° | 109.5° |
| C14 | C15 | H3 | 109.4° | 109.5° |
| C15 | C14 | H11 | 109.1° | 109.4° |
| H1 | C15 | H2 | 109.4° | 109.4° |
| H1 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.4° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | P03 | C18 | O08 | 119.8° | 120.0° |
| O06 | P03 | C18 | C19 | 120.2° | 120.0° |
| O06 | P03 | C18 | C17 | 141.6° | 55.0° |
| O06 | P03 | O08 | C19 | 119.8° | 120.0° |
| O06 | P03 | C19 | C20 | 71.6° | 55.0° |
| O06 | P03 | C18 | H14 | 21.7° | 175.0° |
| O06 | P03 | C18 | H15 | 98.4° | 65.0° |
| O06 | P03 | C19 | H16 | 48.4° | 64.9° |
| O06 | P03 | C19 | H17 | 168.3° | 175.0° |
| O06 | P03 | O08 | H22 | 0.0° | 180.0° |
| C21 | C22 | C23 | H6 | 180.0° | 180.0° |
| C22 | C21 | C20 | H5 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C22 | C21 | C20 | C19 | 180.0° | 180.0° |
| C22 | C21 | C20 | C25 | 0.1° | 0.2° |
| C21 | C22 | C23 | H18 | 179.9° | 180.0° |
| C23 | C22 | C21 | C20 | 0.0° | 0.0° |
| C22 | C23 | C24 | H18 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.3° |
| C23 | C22 | C21 | H5 | 180.0° | 180.0° |
| C22 | C23 | C24 | H7 | 180.0° | 179.7° |
| C21 | C20 | C19 | P03 | 74.8° | 90.2° |
| C21 | C20 | C19 | C25 | 179.8° | 179.8° |
| C21 | C20 | C25 | C24 | 0.2° | 0.5° |
| C20 | C21 | C22 | H6 | 180.0° | 180.0° |
| C21 | C20 | C19 | H16 | 45.2° | 29.7° |
| C21 | C20 | C19 | H17 | 165.2° | 149.7° |
| C21 | C20 | C25 | H19 | 179.8° | 179.7° |
| C23 | C24 | C25 | C20 | 0.1° | 0.6° |
| C23 | C24 | C25 | H7 | 180.0° | 179.4° |
| C24 | C23 | C22 | H6 | 180.0° | 180.0° |
| C23 | C24 | C25 | H19 | 179.9° | 179.6° |
| P03 | C18 | C17 | H14 | 120.0° | 120.0° |
| P03 | C18 | C17 | H15 | 120.0° | 120.0° |
| C18 | P03 | O08 | C19 | 120.4° | 120.0° |
| P03 | C18 | C17 | O10 | 100.6° | 65.0° |
| C18 | P03 | C19 | C20 | 48.5° | 175.0° |
| P03 | C18 | C17 | C16 | 139.7° | 175.0° |
| P03 | C18 | C17 | H4 | 20.6° | 55.0° |
| P03 | C18 | H14 | H15 | 120.1° | 120.0° |
| C18 | P03 | C19 | H16 | 168.5° | 55.0° |
| C18 | P03 | C19 | H17 | 71.5° | 65.0° |
| C18 | P03 | O08 | H22 | 119.8° | 60.0° |
| C17 | C18 | P03 | O08 | 21.8° | 65.0° |
| C17 | C18 | P03 | C19 | 98.2° | 175.0° |
| C18 | C17 | O10 | C16 | 119.7° | 120.0° |
| C18 | C17 | O10 | H4 | 120.1° | 119.9° |
| C18 | C17 | C16 | H4 | 119.0° | 119.9° |
| C18 | C17 | C16 | N05 | 173.0° | 180.0° |
| C18 | C17 | C16 | H12 | 67.0° | 60.1° |
| C18 | C17 | C16 | H13 | 53.0° | 60.0° |
| C17 | C18 | H14 | H15 | 120.1° | 120.0° |
| C18 | C17 | O10 | H23 | 180.0° | 60.0° |
| O08 | P03 | C19 | C20 | 168.5° | 65.0° |
| O08 | P03 | C18 | H14 | 98.2° | 55.0° |
| O08 | P03 | C18 | H15 | 141.8° | 175.0° |
| O08 | P03 | C19 | H16 | 71.5° | 175.0° |
| O08 | P03 | C19 | H17 | 48.5° | 55.0° |
| P03 | C19 | C20 | H16 | 120.0° | 120.0° |
| P03 | C19 | C20 | H17 | 120.0° | 120.0° |
| P03 | C19 | C20 | C25 | 105.3° | 90.0° |
| C19 | P03 | C18 | H14 | 141.8° | 65.0° |
| C19 | P03 | C18 | H15 | 21.8° | 55.0° |
| P03 | C19 | H16 | H17 | 120.0° | 120.1° |
| C19 | P03 | O08 | H22 | 119.8° | 60.0° |
| O10 | C17 | C16 | H4 | 121.3° | 120.0° |
| O10 | C17 | C16 | N05 | 67.3° | 60.0° |
| O10 | C17 | C16 | H12 | 52.7° | 60.0° |
| O10 | C17 | C16 | H13 | 172.6° | 179.9° |
| O10 | C17 | C18 | H14 | 19.4° | 175.0° |
| O10 | C17 | C18 | H15 | 139.4° | 55.0° |
| C19 | C20 | C25 | C24 | 180.0° | 179.7° |
| C19 | C20 | C21 | H5 | 0.0° | 0.0° |
| C20 | C19 | H16 | H17 | 120.0° | 120.0° |
| C19 | C20 | C25 | H19 | 0.0° | 0.1° |
| C20 | C25 | C24 | H19 | 180.0° | 179.8° |
| C25 | C20 | C21 | H5 | 179.9° | 179.7° |
| C20 | C25 | C24 | H7 | 179.9° | 180.0° |
| C25 | C20 | C19 | H16 | 134.7° | 150.0° |
| C25 | C20 | C19 | H17 | 14.7° | 30.0° |
| C25 | C24 | C23 | H18 | 180.0° | 179.7° |
| C17 | C16 | N05 | H12 | 120.1° | 120.0° |
| C17 | C16 | N05 | H13 | 120.0° | 120.0° |
| C17 | C16 | N05 | C14 | 119.2° | 180.0° |
| C17 | C16 | H12 | H13 | 119.9° | 120.1° |
| C16 | C17 | C18 | H14 | 100.4° | 54.9° |
| C16 | C17 | C18 | H15 | 19.7° | 65.0° |
| C17 | C16 | N05 | H20 | 0.9° | 56.1° |
| C16 | C17 | O10 | H23 | 60.3° | 60.1° |
| C16 | N05 | C14 | H20 | 120.1° | 123.9° |
| C16 | N05 | C14 | C09 | 36.5° | 155.0° |
| C16 | N05 | C14 | C15 | 156.0° | 84.9° |
| N05 | C16 | C17 | H4 | 54.0° | 60.1° |
| C16 | N05 | C14 | H11 | 84.2° | 35.0° |
| N05 | C16 | H12 | H13 | 119.9° | 119.9° |
| CL2 | C04 | C13 | CL1 | 0.0° | 0.3° |
| CL2 | C04 | C13 | C07 | 180.0° | 180.0° |
| CL2 | C04 | C13 | C12 | 180.0° | 180.0° |
| CL2 | C04 | C07 | C09 | 179.9° | 180.0° |
| CL2 | C04 | C07 | H8 | 0.1° | 0.0° |
| N05 | C14 | C09 | C07 | 73.2° | 140.0° |
| N05 | C14 | C09 | C11 | 107.1° | 40.1° |
| N05 | C14 | C09 | C15 | 119.7° | 120.1° |
| N05 | C14 | C09 | H11 | 121.3° | 120.0° |
| N05 | C14 | C15 | H11 | 120.5° | 120.0° |
| N05 | C14 | C15 | H1 | 180.0° | 59.9° |
| N05 | C14 | C15 | H2 | 60.0° | 60.0° |
| N05 | C14 | C15 | H3 | 60.0° | 180.0° |
| C14 | N05 | C16 | H12 | 120.7° | 60.0° |
| C14 | N05 | C16 | H13 | 0.8° | 60.0° |
| CL1 | C13 | C04 | C12 | 180.0° | 179.7° |
| CL1 | C13 | C04 | C07 | 180.0° | 179.7° |
| CL1 | C13 | C12 | C11 | 180.0° | 179.8° |
| CL1 | C13 | C12 | H10 | 0.1° | 0.3° |
| C13 | C04 | C07 | C09 | 0.2° | 0.0° |
| C04 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C04 | C07 | H8 | 179.9° | 180.0° |
| C04 | C13 | C12 | H10 | 179.9° | 180.0° |
| C07 | C04 | C13 | C12 | 0.0° | 0.0° |
| C04 | C07 | C09 | H8 | 180.0° | 180.0° |
| C04 | C07 | C09 | C11 | 0.3° | 0.1° |
| C04 | C07 | C09 | C14 | 180.0° | 179.9° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C09 | 0.2° | 0.1° |
| C13 | C12 | C11 | H9 | 179.8° | 180.0° |
| C07 | C09 | C11 | C12 | 0.4° | 0.1° |
| C07 | C09 | C11 | C14 | 179.6° | 179.9° |
| C07 | C09 | C14 | C15 | 46.5° | 99.9° |
| C07 | C09 | C11 | H9 | 179.6° | 180.0° |
| C07 | C09 | C14 | H11 | 165.5° | 20.0° |
| C12 | C11 | C09 | H9 | 180.0° | 179.9° |
| C12 | C11 | C09 | C14 | 180.0° | 180.0° |
| C11 | C09 | C14 | C15 | 133.2° | 80.0° |
| C11 | C09 | C07 | H8 | 179.7° | 180.0° |
| C09 | C11 | C12 | H10 | 179.8° | 180.0° |
| C11 | C09 | C14 | H11 | 14.1° | 160.1° |
| C09 | C14 | C15 | H11 | 119.1° | 120.0° |
| C09 | C14 | C15 | H1 | 59.6° | 180.0° |
| C09 | C14 | C15 | H2 | 179.5° | 60.0° |
| C09 | C14 | C15 | H3 | 60.5° | 60.0° |
| C14 | C09 | C07 | H8 | 0.0° | 0.1° |
| C14 | C09 | C11 | H9 | 0.0° | 0.1° |
| C09 | C14 | N05 | H20 | 156.6° | 81.1° |
| C14 | C15 | H1 | H2 | 120.0° | 120.0° |
| C14 | C15 | H1 | H3 | 120.0° | 120.1° |
| C14 | C15 | H2 | H3 | 120.0° | 120.0° |
| C15 | C14 | N05 | H20 | 83.9° | 39.0° |
| H1 | C15 | H2 | H3 | 120.0° | 120.0° |
| H1 | C15 | C14 | H11 | 59.5° | 60.1° |
| H2 | C15 | C14 | H11 | 60.5° | 180.0° |
| H3 | C15 | C14 | H11 | 179.5° | 60.0° |
| H4 | C17 | C16 | H12 | 174.0° | 180.0° |
| H4 | C17 | C16 | H13 | 66.1° | 59.9° |
| H4 | C17 | C18 | H14 | 140.6° | 65.0° |
| H4 | C17 | C18 | H15 | 99.4° | 175.0° |
| H4 | C17 | O10 | H23 | 59.9° | 179.9° |
| H5 | C21 | C22 | H6 | 0.0° | 0.0° |
| H6 | C22 | C23 | H18 | 0.1° | 0.0° |
| H7 | C24 | C23 | H18 | 0.0° | 0.3° |
| H7 | C24 | C25 | H19 | 0.1° | 0.2° |
| H9 | C11 | C12 | H10 | 0.3° | 0.0° |
| H11 | C14 | N05 | H20 | 36.0° | 158.9° |
| H12 | C16 | N05 | H20 | 119.2° | 176.1° |
| H13 | C16 | N05 | H20 | 120.9° | 63.9° |
