BXG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C20 | sing | 1.43Å | 1.41Å | |
| O19 | C18 | sing | 1.36Å | 1.41Å | |
| C17 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.36Å | 1.39Å | Aromatic |
| C18 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.41Å | 1.44Å | Aromatic |
| C21 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C15 | C14 | sing | 1.42Å | 1.37Å | Aromatic |
| C15 | N22 | sing | 1.34Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.42Å | 1.44Å | Aromatic |
| N22 | C23 | doub | 1.31Å | 1.33Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | N12 | sing | 1.39Å | 1.46Å | |
| N12 | C11 | sing | 1.35Å | 1.46Å | |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| O25 | C11 | doub | 1.22Å | 1.18Å | |
| C11 | C10 | sing | 1.48Å | 1.53Å | |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | N06 | sing | 1.48Å | 1.44Å | |
| N06 | O08 | sing | 1.22Å | 1.41Å | |
| N06 | O07 | doub | 1.22Å | 1.42Å | |
| N12 | H1 | sing | 0.97Å | 1.00Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C02 | CL1 | sing | 1.74Å | 1.53Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | O19 | C18 | 115.3° | 117.0° |
| O19 | C20 | H3 | 109.5° | 109.5° |
| O19 | C20 | H4 | 109.5° | 109.4° |
| O19 | C20 | H5 | 109.5° | 109.4° |
| O19 | C18 | C17 | 121.0° | 119.7° |
| O19 | C18 | C21 | 119.7° | 119.7° |
| C18 | C17 | C16 | 120.2° | 121.0° |
| C17 | C18 | C21 | 119.3° | 120.6° |
| C18 | C17 | H2 | 119.9° | 119.5° |
| C17 | C16 | C15 | 120.5° | 119.9° |
| C16 | C17 | H2 | 119.9° | 119.5° |
| C17 | C16 | H12 | 119.7° | 120.1° |
| C18 | C21 | C14 | 120.8° | 119.5° |
| C18 | C21 | H6 | 119.6° | 120.3° |
| C16 | C15 | C14 | 119.3° | 119.2° |
| C16 | C15 | N22 | 120.3° | 120.9° |
| C15 | C16 | H12 | 119.7° | 120.0° |
| C21 | C14 | C15 | 120.0° | 119.8° |
| C21 | C14 | C13 | 119.9° | 121.3° |
| C14 | C21 | H6 | 119.6° | 120.3° |
| C14 | C15 | N22 | 120.5° | 119.9° |
| C15 | C14 | C13 | 120.1° | 118.9° |
| C15 | N22 | C23 | 121.4° | 121.7° |
| C14 | C13 | C24 | 117.3° | 117.9° |
| C14 | C13 | N12 | 119.7° | 121.1° |
| N22 | C23 | C24 | 120.8° | 121.8° |
| N22 | C23 | H13 | 119.6° | 119.1° |
| C23 | C24 | C13 | 119.9° | 119.7° |
| C23 | C24 | H7 | 120.1° | 120.1° |
| C24 | C23 | H13 | 119.6° | 119.1° |
| C24 | C13 | N12 | 123.0° | 121.0° |
| C13 | C24 | H7 | 120.1° | 120.2° |
| C13 | N12 | C11 | 126.8° | 120.0° |
| C13 | N12 | H1 | 116.6° | 119.9° |
| N12 | C11 | O25 | 123.2° | 120.0° |
| N12 | C11 | C10 | 117.3° | 120.0° |
| C11 | N12 | H1 | 116.6° | 120.0° |
| C03 | C02 | C10 | 119.7° | 119.9° |
| C02 | C03 | C04 | 120.4° | 120.1° |
| C02 | C03 | H9 | 119.8° | 120.0° |
| C03 | C02 | CL1 | 123.4° | 120.1° |
| C02 | C10 | C11 | 119.1° | 120.2° |
| C02 | C10 | C09 | 120.3° | 119.7° |
| C10 | C02 | CL1 | 115.6° | 120.1° |
| O25 | C11 | C10 | 119.5° | 119.9° |
| C11 | C10 | C09 | 120.5° | 120.1° |
| C03 | C04 | C05 | 119.1° | 120.3° |
| C04 | C03 | H9 | 119.8° | 119.9° |
| C03 | C04 | H10 | 120.5° | 119.9° |
| C10 | C09 | C05 | 119.0° | 119.8° |
| C10 | C09 | H11 | 120.5° | 120.1° |
| C04 | C05 | C09 | 121.5° | 120.2° |
| C04 | C05 | N06 | 117.9° | 119.9° |
| C05 | C04 | H10 | 120.4° | 119.8° |
| C09 | C05 | N06 | 120.5° | 119.9° |
| C05 | C09 | H11 | 120.5° | 120.1° |
| C05 | N06 | O08 | 116.0° | 120.0° |
| C05 | N06 | O07 | 120.7° | 120.0° |
| O08 | N06 | O07 | 123.3° | 120.0° |
| H3 | C20 | H4 | 109.4° | 109.5° |
| H3 | C20 | H5 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | O19 | C18 | C17 | 113.7° | 0.1° |
| C20 | O19 | C18 | C21 | 66.7° | 179.9° |
| O19 | C20 | H3 | H4 | 120.0° | 120.0° |
| O19 | C20 | H3 | H5 | 120.0° | 120.0° |
| O19 | C20 | H4 | H5 | 120.0° | 119.9° |
| O19 | C18 | C17 | C21 | 179.7° | 180.0° |
| O19 | C18 | C17 | C16 | 179.5° | 179.9° |
| O19 | C18 | C21 | C14 | 179.6° | 180.0° |
| O19 | C18 | C17 | H2 | 0.5° | 0.0° |
| C18 | O19 | C20 | H3 | 180.0° | 60.0° |
| C18 | O19 | C20 | H4 | 60.0° | 60.1° |
| C18 | O19 | C20 | H5 | 60.0° | 180.0° |
| O19 | C18 | C21 | H6 | 0.4° | 0.0° |
| C18 | C17 | C16 | H2 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.3° | 0.1° |
| C17 | C18 | C21 | C14 | 0.1° | 0.0° |
| C17 | C18 | C21 | H6 | 179.9° | 180.0° |
| C18 | C17 | C16 | H12 | 179.7° | 180.0° |
| C16 | C17 | C18 | C21 | 0.2° | 0.1° |
| C17 | C16 | C15 | H12 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.4° | 0.1° |
| C17 | C16 | C15 | N22 | 179.8° | 179.4° |
| C18 | C21 | C14 | H6 | 180.0° | 180.0° |
| C18 | C21 | C14 | C15 | 0.2° | 0.0° |
| C18 | C21 | C14 | C13 | 179.6° | 180.0° |
| C21 | C18 | C17 | H2 | 179.8° | 180.0° |
| C16 | C15 | C14 | C21 | 0.3° | 0.0° |
| C16 | C15 | C14 | N22 | 179.9° | 179.5° |
| C16 | C15 | C14 | C13 | 179.7° | 180.0° |
| C16 | C15 | N22 | C23 | 180.0° | 179.7° |
| C15 | C16 | C17 | H2 | 179.7° | 180.0° |
| C21 | C14 | C15 | C13 | 179.4° | 180.0° |
| C21 | C14 | C15 | N22 | 179.8° | 179.5° |
| C21 | C14 | C13 | C24 | 179.8° | 180.0° |
| C21 | C14 | C13 | N12 | 1.2° | 0.2° |
| C14 | C15 | N22 | C23 | 0.2° | 0.8° |
| C15 | C14 | C13 | C24 | 0.8° | 0.0° |
| C15 | C14 | C13 | N12 | 179.5° | 179.7° |
| C15 | C14 | C21 | H6 | 179.8° | 180.0° |
| C14 | C15 | C16 | H12 | 179.6° | 179.9° |
| N22 | C15 | C14 | C13 | 0.4° | 0.5° |
| C15 | N22 | C23 | C24 | 0.3° | 0.6° |
| N22 | C15 | C16 | H12 | 0.2° | 0.5° |
| C15 | N22 | C23 | H13 | 179.7° | 179.5° |
| C14 | C13 | C24 | C23 | 0.9° | 0.2° |
| C14 | C13 | C24 | N12 | 178.6° | 179.8° |
| C14 | C13 | N12 | C11 | 98.2° | 155.1° |
| C14 | C13 | N12 | H1 | 81.8° | 24.9° |
| C13 | C14 | C21 | H6 | 0.4° | 0.0° |
| C14 | C13 | C24 | H7 | 179.1° | 179.7° |
| N22 | C23 | C24 | H13 | 180.0° | 179.9° |
| N22 | C23 | C24 | C13 | 0.7° | 0.0° |
| N22 | C23 | C24 | H7 | 179.3° | 180.0° |
| C23 | C24 | C13 | H7 | 180.0° | 180.0° |
| C23 | C24 | C13 | N12 | 179.5° | 180.0° |
| C24 | C13 | N12 | C11 | 83.2° | 24.7° |
| C24 | C13 | N12 | H1 | 96.8° | 155.4° |
| C13 | C24 | C23 | H13 | 179.3° | 179.9° |
| C13 | N12 | C11 | H1 | 180.0° | 179.9° |
| C13 | N12 | C11 | O25 | 1.3° | 5.5° |
| C13 | N12 | C11 | C10 | 179.1° | 174.4° |
| N12 | C13 | C24 | H7 | 0.5° | 0.0° |
| N12 | C11 | C10 | C02 | 77.4° | 179.7° |
| N12 | C11 | O25 | C10 | 179.6° | 180.0° |
| N12 | C11 | C10 | C09 | 101.6° | 0.0° |
| C03 | C02 | C10 | CL1 | 167.7° | 179.9° |
| C03 | C02 | C10 | C11 | 179.4° | 179.7° |
| C02 | C03 | C04 | H9 | 180.0° | 179.9° |
| C03 | C02 | C10 | C09 | 0.3° | 0.1° |
| C02 | C03 | C04 | C05 | 0.1° | 0.1° |
| C02 | C03 | C04 | H10 | 179.9° | 180.0° |
| C02 | C10 | C11 | O25 | 103.0° | 0.3° |
| C02 | C10 | C11 | C09 | 179.0° | 179.7° |
| C10 | C02 | C03 | C04 | 0.3° | 0.1° |
| C02 | C10 | C09 | C05 | 0.2° | 0.0° |
| C10 | C02 | C03 | H9 | 179.7° | 180.0° |
| C02 | C10 | C09 | H11 | 179.8° | 180.0° |
| O25 | C11 | C10 | C09 | 78.0° | 180.0° |
| O25 | C11 | N12 | H1 | 178.7° | 174.4° |
| C11 | C10 | C09 | C05 | 179.2° | 179.7° |
| C10 | C11 | N12 | H1 | 0.8° | 5.6° |
| C11 | C10 | C09 | H11 | 0.8° | 0.3° |
| C11 | C10 | C02 | CL1 | 11.7° | 0.3° |
| C03 | C04 | C05 | H10 | 180.0° | 179.9° |
| C03 | C04 | C05 | C09 | 0.1° | 0.1° |
| C03 | C04 | C05 | N06 | 179.3° | 180.0° |
| C04 | C03 | C02 | CL1 | 166.4° | 180.0° |
| C10 | C09 | C05 | C04 | 0.0° | 0.0° |
| C10 | C09 | C05 | H11 | 180.0° | 180.0° |
| C10 | C09 | C05 | N06 | 179.3° | 180.0° |
| C09 | C10 | C02 | CL1 | 167.4° | 180.0° |
| C04 | C05 | C09 | N06 | 179.4° | 180.0° |
| C04 | C05 | N06 | O08 | 4.1° | 0.1° |
| C04 | C05 | N06 | O07 | 176.9° | 180.0° |
| C05 | C04 | C03 | H9 | 179.9° | 180.0° |
| C04 | C05 | C09 | H11 | 180.0° | 180.0° |
| C09 | C05 | N06 | O08 | 175.2° | 180.0° |
| C09 | C05 | N06 | O07 | 3.7° | 0.1° |
| C09 | C05 | C04 | H10 | 179.9° | 180.0° |
| C05 | N06 | O08 | O07 | 178.9° | 179.9° |
| N06 | C05 | C04 | H10 | 0.7° | 0.1° |
| N06 | C05 | C09 | H11 | 0.6° | 0.0° |
| H2 | C17 | C16 | H12 | 0.3° | 0.1° |
| H3 | C20 | H4 | H5 | 119.9° | 120.0° |
| H7 | C24 | C23 | H13 | 0.7° | 0.1° |
| H9 | C03 | C04 | H10 | 0.1° | 0.1° |
| H9 | C03 | C02 | CL1 | 13.6° | 0.0° |
