YXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | N03 | sing | 1.47Å | 1.46Å | |
| N03 | C04 | sing | 1.47Å | 1.45Å | |
| C04 | C05 | sing | 1.51Å | 1.53Å | |
| C06 | C05 | doub | 1.37Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C09 | doub | 1.41Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.47Å | 1.42Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.42Å | Aromatic |
| C09 | N10 | sing | 1.38Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.34Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.37Å | 1.33Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| N03 | H6 | sing | 1.01Å | 1.00Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| N10 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 111.2° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 109.0° | 109.5° |
| C01 | C02 | H5 | 109.0° | 109.4° |
| C02 | N03 | C04 | 110.0° | 111.0° |
| N03 | C02 | H4 | 109.0° | 109.5° |
| N03 | C02 | H5 | 109.0° | 109.4° |
| C02 | N03 | H6 | 109.4° | 111.0° |
| N03 | C04 | C05 | 112.5° | 109.5° |
| C04 | N03 | H6 | 109.3° | 111.0° |
| N03 | C04 | H8 | 108.7° | 109.5° |
| N03 | C04 | H9 | 108.7° | 109.4° |
| C04 | C05 | C06 | 121.2° | 120.1° |
| C04 | C05 | C13 | 118.8° | 120.1° |
| C05 | C04 | H8 | 108.7° | 109.5° |
| C05 | C04 | H9 | 108.7° | 109.5° |
| C05 | C06 | C07 | 120.1° | 120.5° |
| C06 | C05 | C13 | 119.9° | 119.8° |
| C05 | C06 | H10 | 119.9° | 119.8° |
| C06 | C07 | C08 | 119.9° | 120.7° |
| C07 | C06 | H10 | 119.9° | 119.7° |
| C06 | C07 | H11 | 120.1° | 119.6° |
| C05 | C13 | C09 | 119.9° | 119.9° |
| C05 | C13 | C12 | 133.4° | 134.0° |
| C07 | C08 | C09 | 120.2° | 119.8° |
| C08 | C07 | H11 | 120.0° | 119.7° |
| C07 | C08 | H12 | 119.9° | 120.2° |
| C09 | C13 | C12 | 106.7° | 106.0° |
| C13 | C09 | C08 | 119.9° | 119.3° |
| C13 | C09 | N10 | 108.2° | 107.2° |
| C13 | C12 | C11 | 106.1° | 107.0° |
| C13 | C12 | H15 | 126.9° | 126.5° |
| C08 | C09 | N10 | 131.8° | 133.5° |
| C09 | C08 | H12 | 119.9° | 120.1° |
| C09 | N10 | C11 | 110.4° | 109.9° |
| C09 | N10 | H13 | 124.8° | 125.0° |
| C12 | C11 | N10 | 108.5° | 109.9° |
| C12 | C11 | H14 | 125.7° | 125.0° |
| C11 | C12 | H15 | 126.9° | 126.5° |
| C11 | N10 | H13 | 124.8° | 125.1° |
| N10 | C11 | H14 | 125.8° | 125.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | H4 | 120.3° | 120.0° |
| C01 | C02 | N03 | H5 | 120.3° | 120.0° |
| C01 | C02 | N03 | C04 | 82.8° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 119.2° | 119.9° |
| C01 | C02 | N03 | H6 | 157.1° | 56.0° |
| C02 | N03 | C04 | H6 | 120.1° | 124.0° |
| C02 | N03 | C04 | C05 | 126.0° | 179.9° |
| N03 | C02 | C01 | H1 | 180.0° | 60.0° |
| N03 | C02 | C01 | H2 | 60.0° | 59.9° |
| N03 | C02 | C01 | H3 | 60.0° | 180.0° |
| N03 | C02 | H4 | H5 | 119.2° | 120.0° |
| C02 | N03 | C04 | H8 | 113.6° | 60.0° |
| C02 | N03 | C04 | H9 | 5.5° | 60.0° |
| N03 | C04 | C05 | H8 | 120.4° | 120.0° |
| N03 | C04 | C05 | H9 | 120.5° | 120.0° |
| N03 | C04 | C05 | C06 | 9.4° | 100.0° |
| N03 | C04 | C05 | C13 | 171.8° | 80.0° |
| C04 | N03 | C02 | H4 | 37.5° | 60.0° |
| C04 | N03 | C02 | H5 | 156.9° | 60.0° |
| N03 | C04 | H8 | H9 | 118.6° | 119.9° |
| C04 | C05 | C06 | C13 | 178.8° | 180.0° |
| C04 | C05 | C06 | C07 | 178.2° | 180.0° |
| C04 | C05 | C13 | C09 | 179.0° | 180.0° |
| C04 | C05 | C13 | C12 | 0.8° | 0.3° |
| C05 | C04 | N03 | H6 | 5.9° | 56.0° |
| C05 | C04 | H8 | H9 | 118.6° | 120.1° |
| C04 | C05 | C06 | H10 | 1.8° | 0.1° |
| C05 | C06 | C07 | H10 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 1.3° | 0.1° |
| C06 | C05 | C13 | C09 | 0.2° | 0.0° |
| C06 | C05 | C13 | C12 | 179.6° | 179.7° |
| C06 | C05 | C04 | H8 | 129.8° | 140.1° |
| C06 | C05 | C04 | H9 | 111.1° | 20.0° |
| C05 | C06 | C07 | H11 | 178.7° | 180.0° |
| C07 | C06 | C05 | C13 | 0.6° | 0.0° |
| C06 | C07 | C08 | H11 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 1.2° | 0.1° |
| C06 | C07 | C08 | H12 | 178.8° | 180.0° |
| C05 | C13 | C09 | C12 | 179.9° | 179.8° |
| C05 | C13 | C09 | C08 | 0.3° | 0.0° |
| C05 | C13 | C09 | N10 | 179.7° | 179.8° |
| C05 | C13 | C12 | C11 | 179.8° | 179.7° |
| C13 | C05 | C04 | H8 | 51.4° | 40.0° |
| C13 | C05 | C04 | H9 | 67.8° | 160.0° |
| C13 | C05 | C06 | H10 | 179.4° | 180.0° |
| C05 | C13 | C12 | H15 | 0.2° | 0.1° |
| C07 | C08 | C09 | C13 | 0.4° | 0.0° |
| C07 | C08 | C09 | H12 | 180.0° | 179.9° |
| C07 | C08 | C09 | N10 | 179.5° | 179.7° |
| C08 | C07 | C06 | H10 | 178.7° | 180.0° |
| C13 | C09 | C08 | N10 | 179.9° | 179.7° |
| C09 | C13 | C12 | C11 | 0.4° | 0.1° |
| C13 | C09 | N10 | C11 | 0.2° | 0.0° |
| C13 | C09 | C08 | H12 | 179.7° | 180.0° |
| C13 | C09 | N10 | H13 | 179.8° | 179.9° |
| C09 | C13 | C12 | H15 | 179.7° | 179.9° |
| C12 | C13 | C09 | C08 | 179.5° | 179.8° |
| C12 | C13 | C09 | N10 | 0.4° | 0.0° |
| C13 | C12 | C11 | H15 | 180.0° | 179.9° |
| C13 | C12 | C11 | N10 | 0.3° | 0.1° |
| C13 | C12 | C11 | H14 | 179.8° | 180.0° |
| C08 | C09 | N10 | C11 | 179.7° | 179.7° |
| C09 | C08 | C07 | H11 | 178.8° | 180.0° |
| C08 | C09 | N10 | H13 | 0.3° | 0.2° |
| C09 | N10 | C11 | C12 | 0.0° | 0.0° |
| C09 | N10 | C11 | H13 | 180.0° | 179.9° |
| N10 | C09 | C08 | H12 | 0.4° | 0.3° |
| C09 | N10 | C11 | H14 | 180.0° | 180.0° |
| C12 | C11 | N10 | H14 | 180.0° | 179.9° |
| C12 | C11 | N10 | H13 | 180.0° | 180.0° |
| N10 | C11 | C12 | H15 | 179.8° | 179.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 59.7° | 60.0° |
| H1 | C01 | C02 | H5 | 59.7° | 180.0° |
| H2 | C01 | C02 | H4 | 60.3° | 180.0° |
| H2 | C01 | C02 | H5 | 179.7° | 60.0° |
| H3 | C01 | C02 | H4 | 179.7° | 59.9° |
| H3 | C01 | C02 | H5 | 60.3° | 60.0° |
| H4 | C02 | N03 | H6 | 82.6° | 176.0° |
| H5 | C02 | N03 | H6 | 36.8° | 64.0° |
| H6 | N03 | C04 | H8 | 126.3° | 176.0° |
| H6 | N03 | C04 | H9 | 114.6° | 64.1° |
| H10 | C06 | C07 | H11 | 1.3° | 0.1° |
| H11 | C07 | C08 | H12 | 1.2° | 0.1° |
| H13 | N10 | C11 | H14 | 0.0° | 0.1° |
| H14 | C11 | C12 | H15 | 0.2° | 0.1° |
