1BX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | sing | 1.51Å | 1.49Å | |
| C04 | C05 | doub | 1.36Å | 1.41Å | |
| C04 | C03 | sing | 1.41Å | 1.49Å | |
| C05 | C01 | sing | 1.40Å | 1.41Å | |
| O01 | C03 | doub | 1.22Å | 1.38Å | |
| C03 | N | sing | 1.35Å | 1.42Å | |
| C01 | C02 | doub | 1.35Å | 1.40Å | |
| N | C02 | sing | 1.36Å | 1.43Å | |
| N | O | sing | 1.42Å | 1.31Å | |
| C02 | C07 | sing | 1.51Å | 1.49Å | |
| C07 | C08 | sing | 1.51Å | 1.50Å | |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | O02 | sing | 1.36Å | 1.37Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.08Å | 1.08Å | |
| O02 | H12 | sing | 0.97Å | 0.95Å | |
| O | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C05 | C04 | 122.1° | 120.4° |
| C06 | C05 | C01 | 117.1° | 120.4° |
| C05 | C06 | H3 | 109.5° | 109.4° |
| C05 | C06 | H4 | 109.5° | 109.5° |
| C05 | C06 | H5 | 109.5° | 109.5° |
| C05 | C04 | C03 | 117.7° | 119.3° |
| C04 | C05 | C01 | 120.8° | 119.2° |
| C05 | C04 | H2 | 121.1° | 120.4° |
| C04 | C03 | O01 | 118.3° | 120.0° |
| C04 | C03 | N | 120.3° | 120.0° |
| C03 | C04 | H2 | 121.1° | 120.3° |
| C05 | C01 | C02 | 121.5° | 120.0° |
| C05 | C01 | H1 | 119.3° | 120.0° |
| O01 | C03 | N | 121.3° | 120.0° |
| C03 | N | C02 | 119.2° | 120.8° |
| C03 | N | O | 120.4° | 119.6° |
| C01 | C02 | N | 120.5° | 120.7° |
| C01 | C02 | C07 | 116.3° | 119.6° |
| C02 | C01 | H1 | 119.2° | 120.0° |
| C02 | N | O | 120.5° | 119.6° |
| N | C02 | C07 | 123.2° | 119.7° |
| N | O | H13 | 109.5° | 114.0° |
| C02 | C07 | C08 | 107.0° | 109.5° |
| C02 | C07 | H6 | 110.1° | 109.5° |
| C02 | C07 | H7 | 110.1° | 109.5° |
| C07 | C08 | C09 | 119.8° | 119.9° |
| C07 | C08 | C | 121.5° | 119.9° |
| C08 | C07 | H6 | 110.1° | 109.5° |
| C08 | C07 | H7 | 110.1° | 109.5° |
| C08 | C09 | C10 | 121.9° | 120.1° |
| C09 | C08 | C | 118.6° | 120.1° |
| C08 | C09 | H8 | 119.0° | 120.0° |
| C09 | C10 | C11 | 119.4° | 119.9° |
| C10 | C09 | H8 | 119.1° | 119.9° |
| C09 | C10 | H9 | 120.3° | 120.1° |
| C08 | C | C12 | 119.7° | 120.0° |
| C08 | C | H11 | 120.1° | 120.0° |
| C10 | C11 | C12 | 119.7° | 119.8° |
| C10 | C11 | O02 | 118.8° | 120.0° |
| C11 | C10 | H9 | 120.3° | 120.0° |
| C | C12 | C11 | 120.7° | 120.0° |
| C | C12 | H10 | 119.6° | 120.0° |
| C12 | C | H11 | 120.2° | 120.0° |
| C12 | C11 | O02 | 121.5° | 120.1° |
| C11 | C12 | H10 | 119.7° | 120.0° |
| C11 | O02 | H12 | 109.5° | 114.0° |
| H3 | C06 | H4 | 109.4° | 109.5° |
| H3 | C06 | H5 | 109.5° | 109.5° |
| H4 | C06 | H5 | 109.4° | 109.5° |
| H6 | C07 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C05 | C04 | C01 | 179.4° | 180.0° |
| C06 | C05 | C04 | C03 | 179.5° | 179.5° |
| C06 | C05 | C01 | C02 | 179.4° | 180.0° |
| C06 | C05 | C01 | H1 | 0.6° | 0.3° |
| C06 | C05 | C04 | H2 | 0.5° | 0.0° |
| C05 | C06 | H3 | H4 | 120.0° | 120.0° |
| C05 | C06 | H3 | H5 | 120.0° | 120.0° |
| C05 | C06 | H4 | H5 | 120.0° | 120.0° |
| C05 | C04 | C03 | H2 | 180.0° | 179.5° |
| C05 | C04 | C03 | O01 | 179.8° | 179.7° |
| C05 | C04 | C03 | N | 0.2° | 0.8° |
| C04 | C05 | C01 | C02 | 0.1° | 0.1° |
| C04 | C05 | C01 | H1 | 179.9° | 179.8° |
| C04 | C05 | C06 | H3 | 180.0° | 0.0° |
| C04 | C05 | C06 | H4 | 60.0° | 120.0° |
| C04 | C05 | C06 | H5 | 60.0° | 120.0° |
| C03 | C04 | C05 | C01 | 0.1° | 0.5° |
| C04 | C03 | O01 | N | 180.0° | 179.5° |
| C04 | C03 | N | C02 | 0.1° | 0.5° |
| C04 | C03 | N | O | 179.9° | 180.0° |
| C05 | C01 | C02 | H1 | 180.0° | 179.7° |
| C05 | C01 | C02 | N | 0.1° | 0.3° |
| C05 | C01 | C02 | C07 | 179.0° | 179.7° |
| C01 | C05 | C04 | H2 | 179.9° | 180.0° |
| C01 | C05 | C06 | H3 | 0.6° | 180.0° |
| C01 | C05 | C06 | H4 | 120.6° | 60.0° |
| C01 | C05 | C06 | H5 | 119.5° | 60.0° |
| O01 | C03 | N | C02 | 179.8° | 180.0° |
| O01 | C03 | N | O | 0.1° | 0.5° |
| O01 | C03 | C04 | H2 | 0.2° | 0.2° |
| C03 | N | C02 | C01 | 0.0° | 0.1° |
| C03 | N | C02 | O | 179.9° | 179.5° |
| C03 | N | C02 | C07 | 179.1° | 179.9° |
| N | C03 | C04 | H2 | 179.8° | 179.7° |
| C03 | N | O | H13 | 0.0° | 0.1° |
| C01 | C02 | N | C07 | 179.1° | 180.0° |
| C01 | C02 | N | O | 179.9° | 179.5° |
| C01 | C02 | C07 | C08 | 41.2° | 95.0° |
| C01 | C02 | C07 | H6 | 160.8° | 145.0° |
| C01 | C02 | C07 | H7 | 78.4° | 25.0° |
| N | C02 | C07 | C08 | 138.0° | 85.0° |
| N | C02 | C01 | H1 | 179.9° | 180.0° |
| N | C02 | C07 | H6 | 18.3° | 35.0° |
| N | C02 | C07 | H7 | 102.4° | 155.0° |
| C02 | N | O | H13 | 179.9° | 179.4° |
| O | N | C02 | C07 | 1.0° | 0.5° |
| C02 | C07 | C08 | H6 | 119.6° | 120.0° |
| C02 | C07 | C08 | H7 | 119.6° | 120.1° |
| C02 | C07 | C08 | C09 | 83.1° | 89.7° |
| C02 | C07 | C08 | C | 95.7° | 89.9° |
| C07 | C02 | C01 | H1 | 0.9° | 0.1° |
| C02 | C07 | H6 | H7 | 121.1° | 120.0° |
| C07 | C08 | C09 | C | 178.9° | 179.6° |
| C07 | C08 | C09 | C10 | 180.0° | 179.9° |
| C07 | C08 | C | C12 | 180.0° | 179.8° |
| C08 | C07 | H6 | H7 | 121.1° | 120.0° |
| C07 | C08 | C09 | H8 | 0.0° | 0.1° |
| C07 | C08 | C | H11 | 0.0° | 0.1° |
| C08 | C09 | C10 | H8 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.4° | 0.0° |
| C09 | C08 | C | C12 | 1.1° | 0.6° |
| C09 | C08 | C07 | H6 | 157.2° | 150.3° |
| C09 | C08 | C07 | H7 | 36.5° | 30.3° |
| C08 | C09 | C10 | H9 | 179.6° | 179.9° |
| C09 | C08 | C | H11 | 178.9° | 179.8° |
| C10 | C09 | C08 | C | 1.1° | 0.3° |
| C09 | C10 | C11 | H9 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.4° | 0.0° |
| C09 | C10 | C11 | O02 | 179.9° | 180.0° |
| C08 | C | C12 | H11 | 180.0° | 179.7° |
| C08 | C | C12 | C11 | 0.4° | 0.6° |
| C | C08 | C07 | H6 | 23.9° | 30.1° |
| C | C08 | C07 | H7 | 144.6° | 150.0° |
| C | C08 | C09 | H8 | 178.9° | 179.7° |
| C08 | C | C12 | H10 | 179.6° | 179.8° |
| C10 | C11 | C12 | C | 0.4° | 0.3° |
| C10 | C11 | C12 | O02 | 179.5° | 180.0° |
| C11 | C10 | C09 | H8 | 179.6° | 180.0° |
| C10 | C11 | C12 | H10 | 179.6° | 179.9° |
| C10 | C11 | O02 | H12 | 180.0° | 90.0° |
| C | C12 | C11 | H10 | 180.0° | 179.7° |
| C | C12 | C11 | O02 | 179.9° | 179.7° |
| C12 | C11 | C10 | H9 | 179.6° | 179.9° |
| C11 | C12 | C | H11 | 179.7° | 179.8° |
| C12 | C11 | O02 | H12 | 0.5° | 90.0° |
| O02 | C11 | C10 | H9 | 0.1° | 0.0° |
| O02 | C11 | C12 | H10 | 0.1° | 0.1° |
| H3 | C06 | H4 | H5 | 120.0° | 120.0° |
| H8 | C09 | C10 | H9 | 0.4° | 0.1° |
| H10 | C12 | C | H11 | 0.4° | 0.1° |
