XU0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | sing | 1.54Å | 1.59Å | |
| C07 | S01 | sing | 1.82Å | 1.86Å | |
| N01 | C02 | doub | 1.32Å | 1.32Å | Aromatic |
| N01 | C01 | sing | 1.33Å | 1.31Å | Aromatic |
| C02 | N02 | sing | 1.32Å | 1.32Å | Aromatic |
| C06 | N05 | sing | 1.46Å | 1.49Å | |
| N05 | C01 | sing | 1.38Å | 1.46Å | |
| N05 | C09 | sing | 1.38Å | 1.41Å | |
| C01 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| N02 | C03 | doub | 1.34Å | 1.33Å | Aromatic |
| S01 | C08 | sing | 1.76Å | 1.78Å | |
| C09 | C08 | doub | 1.33Å | 1.44Å | |
| C13 | N07 | sing | 1.46Å | 1.45Å | |
| C03 | C04 | sing | 1.40Å | 1.41Å | Aromatic |
| C03 | N04 | sing | 1.35Å | 1.30Å | Aromatic |
| C04 | N03 | sing | 1.38Å | 1.35Å | Aromatic |
| C08 | C10 | sing | 1.47Å | 1.54Å | |
| N07 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| N07 | C12 | sing | 1.36Å | 1.41Å | Aromatic |
| N04 | C05 | doub | 1.30Å | 1.30Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.41Å | Aromatic |
| N03 | C05 | sing | 1.35Å | 1.32Å | Aromatic |
| C12 | N06 | doub | 1.30Å | 1.37Å | Aromatic |
| C11 | N06 | sing | 1.34Å | 1.41Å | Aromatic |
| C11 | BR01 | sing | 1.89Å | 1.97Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| N03 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C07 | S01 | 109.4° | 107.8° |
| C07 | C06 | N05 | 111.7° | 108.6° |
| C07 | C06 | H7 | 108.9° | 109.6° |
| C07 | C06 | H8 | 108.9° | 109.8° |
| C06 | C07 | H9 | 109.5° | 109.8° |
| C06 | C07 | H10 | 109.5° | 109.8° |
| C07 | S01 | C08 | 96.3° | 102.3° |
| S01 | C07 | H9 | 109.5° | 109.8° |
| S01 | C07 | H10 | 109.5° | 109.8° |
| C02 | N01 | C01 | 121.2° | 121.1° |
| N01 | C02 | N02 | 122.6° | 122.5° |
| N01 | C02 | H5 | 118.7° | 118.7° |
| N01 | C01 | N05 | 118.6° | 120.7° |
| N01 | C01 | C04 | 119.2° | 118.5° |
| C02 | N02 | C03 | 120.2° | 120.6° |
| N02 | C02 | H5 | 118.7° | 118.7° |
| C06 | N05 | C01 | 119.4° | 118.7° |
| C06 | N05 | C09 | 122.5° | 122.5° |
| N05 | C06 | H7 | 108.9° | 109.6° |
| N05 | C06 | H8 | 108.9° | 109.6° |
| C01 | N05 | C09 | 118.1° | 118.8° |
| N05 | C01 | C04 | 122.2° | 120.8° |
| N05 | C09 | C08 | 125.6° | 124.7° |
| N05 | C09 | H12 | 117.2° | 117.7° |
| C01 | C04 | C03 | 118.1° | 118.6° |
| C01 | C04 | N03 | 136.3° | 135.3° |
| N02 | C03 | C04 | 118.7° | 118.7° |
| N02 | C03 | N04 | 134.0° | 134.4° |
| S01 | C08 | C09 | 118.1° | 121.5° |
| S01 | C08 | C10 | 102.6° | 119.3° |
| C09 | C08 | C10 | 137.8° | 119.2° |
| C08 | C09 | H12 | 117.2° | 117.6° |
| C13 | N07 | C10 | 126.5° | 126.6° |
| C13 | N07 | C12 | 125.5° | 126.5° |
| N07 | C13 | H1 | 109.5° | 109.5° |
| N07 | C13 | H2 | 109.4° | 109.5° |
| N07 | C13 | H3 | 109.5° | 109.4° |
| C04 | C03 | N04 | 107.3° | 106.9° |
| C03 | C04 | N03 | 105.6° | 106.1° |
| C03 | N04 | C05 | 109.2° | 109.8° |
| C04 | N03 | C05 | 107.0° | 107.2° |
| C04 | N03 | H14 | 126.5° | 126.4° |
| C08 | C10 | N07 | 125.9° | 126.7° |
| C08 | C10 | C11 | 126.6° | 126.8° |
| C10 | N07 | C12 | 107.9° | 106.9° |
| N07 | C10 | C11 | 107.4° | 106.5° |
| N07 | C12 | N06 | 108.7° | 108.9° |
| N07 | C12 | H4 | 125.7° | 125.5° |
| N04 | C05 | N03 | 110.8° | 110.1° |
| N04 | C05 | H6 | 124.6° | 124.9° |
| C10 | C11 | N06 | 108.1° | 108.0° |
| C10 | C11 | BR01 | 126.8° | 126.0° |
| N03 | C05 | H6 | 124.6° | 125.0° |
| C05 | N03 | H14 | 126.5° | 126.4° |
| C12 | N06 | C11 | 107.8° | 109.7° |
| N06 | C12 | H4 | 125.6° | 125.6° |
| N06 | C11 | BR01 | 125.0° | 126.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.4° |
| H2 | C13 | H3 | 109.4° | 109.5° |
| H7 | C06 | H8 | 109.5° | 109.6° |
| H9 | C07 | H10 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C07 | S01 | H9 | 120.0° | 119.6° |
| C06 | C07 | S01 | H10 | 120.0° | 119.6° |
| C07 | C06 | N05 | H7 | 120.3° | 119.7° |
| C07 | C06 | N05 | H8 | 120.3° | 119.9° |
| C07 | C06 | N05 | C01 | 168.6° | 128.0° |
| C07 | C06 | N05 | C09 | 9.5° | 52.0° |
| C06 | C07 | S01 | C08 | 62.9° | 46.2° |
| C07 | C06 | H7 | H8 | 119.0° | 120.6° |
| C06 | C07 | H9 | H10 | 120.0° | 120.9° |
| S01 | C07 | C06 | N05 | 55.0° | 64.2° |
| C07 | S01 | C08 | C09 | 33.3° | 15.8° |
| C07 | S01 | C08 | C10 | 158.0° | 164.1° |
| S01 | C07 | C06 | H7 | 175.4° | 55.5° |
| S01 | C07 | C06 | H8 | 65.3° | 176.0° |
| S01 | C07 | H9 | H10 | 120.0° | 120.8° |
| N01 | C02 | N02 | H5 | 180.0° | 179.9° |
| C02 | N01 | C01 | N05 | 179.6° | 179.8° |
| C02 | N01 | C01 | C04 | 0.2° | 0.0° |
| N01 | C02 | N02 | C03 | 0.1° | 0.1° |
| C01 | N01 | C02 | N02 | 0.1° | 0.1° |
| N01 | C01 | N05 | C06 | 23.6° | 91.0° |
| N01 | C01 | N05 | C04 | 179.3° | 179.8° |
| N01 | C01 | N05 | C09 | 154.6° | 89.0° |
| N01 | C01 | C04 | C03 | 0.3° | 0.0° |
| N01 | C01 | C04 | N03 | 179.9° | 180.0° |
| C01 | N01 | C02 | H5 | 179.9° | 180.0° |
| C02 | N02 | C03 | C04 | 0.1° | 0.0° |
| C02 | N02 | C03 | N04 | 180.0° | 180.0° |
| C06 | N05 | C01 | C09 | 178.2° | 180.0° |
| C06 | N05 | C01 | C04 | 157.1° | 88.8° |
| C06 | N05 | C09 | C08 | 25.8° | 17.3° |
| N05 | C06 | H7 | H8 | 119.0° | 120.3° |
| N05 | C06 | C07 | H9 | 175.1° | 55.4° |
| N05 | C06 | C07 | H10 | 65.0° | 176.2° |
| C06 | N05 | C09 | H12 | 154.2° | 162.7° |
| C01 | N05 | C09 | C08 | 156.1° | 162.8° |
| N05 | C01 | C04 | C03 | 179.6° | 179.8° |
| N05 | C01 | C04 | N03 | 0.5° | 0.2° |
| C01 | N05 | C06 | H7 | 48.3° | 112.3° |
| C01 | N05 | C06 | H8 | 71.1° | 8.1° |
| C01 | N05 | C09 | H12 | 23.9° | 17.3° |
| C09 | N05 | C01 | C04 | 24.8° | 91.1° |
| N05 | C09 | C08 | S01 | 7.2° | 0.5° |
| N05 | C09 | C08 | H12 | 180.0° | 180.0° |
| N05 | C09 | C08 | C10 | 156.2° | 179.5° |
| C09 | N05 | C06 | H7 | 129.8° | 67.7° |
| C09 | N05 | C06 | H8 | 110.9° | 172.0° |
| C01 | C04 | C03 | N02 | 0.3° | 0.0° |
| C01 | C04 | C03 | N03 | 179.9° | 180.0° |
| C01 | C04 | C03 | N04 | 179.9° | 180.0° |
| C01 | C04 | N03 | C05 | 180.0° | 180.0° |
| C01 | C04 | N03 | H14 | 0.1° | 0.1° |
| N02 | C03 | C04 | N04 | 179.9° | 180.0° |
| N02 | C03 | C04 | N03 | 179.9° | 180.0° |
| N02 | C03 | N04 | C05 | 179.7° | 179.9° |
| C03 | N02 | C02 | H5 | 179.9° | 180.0° |
| S01 | C08 | C09 | C10 | 163.4° | 179.9° |
| S01 | C08 | C10 | N07 | 68.2° | 70.4° |
| S01 | C08 | C10 | C11 | 112.1° | 110.0° |
| C08 | S01 | C07 | H9 | 177.1° | 73.3° |
| C08 | S01 | C07 | H10 | 57.1° | 165.8° |
| S01 | C08 | C09 | H12 | 172.8° | 179.5° |
| C09 | C08 | C10 | N07 | 126.8° | 109.5° |
| C09 | C08 | C10 | C11 | 53.0° | 70.0° |
| C13 | N07 | C10 | C08 | 0.3° | 0.2° |
| C13 | N07 | C10 | C12 | 179.4° | 180.0° |
| C13 | N07 | C10 | C11 | 179.9° | 179.8° |
| C13 | N07 | C12 | N06 | 179.6° | 180.0° |
| N07 | C13 | H1 | H2 | 120.0° | 120.0° |
| N07 | C13 | H1 | H3 | 120.0° | 119.9° |
| N07 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | N07 | C12 | H4 | 0.5° | 0.2° |
| C04 | C03 | N04 | C05 | 0.2° | 0.0° |
| C03 | C04 | N03 | C05 | 0.2° | 0.1° |
| C03 | C04 | N03 | H14 | 179.8° | 179.9° |
| N04 | C03 | C04 | N03 | 0.0° | 0.0° |
| C03 | N04 | C05 | N03 | 0.3° | 0.1° |
| C03 | N04 | C05 | H6 | 179.7° | 180.0° |
| C04 | N03 | C05 | N04 | 0.3° | 0.1° |
| C04 | N03 | C05 | H14 | 180.0° | 179.9° |
| C04 | N03 | C05 | H6 | 179.7° | 180.0° |
| C08 | C10 | N07 | C11 | 179.8° | 179.6° |
| C08 | C10 | N07 | C12 | 179.7° | 179.9° |
| C08 | C10 | C11 | N06 | 179.5° | 180.0° |
| C08 | C10 | C11 | BR01 | 1.6° | 0.0° |
| C10 | C08 | C09 | H12 | 23.8° | 0.5° |
| C10 | N07 | C12 | N06 | 0.2° | 0.0° |
| N07 | C10 | C11 | N06 | 0.7° | 0.4° |
| N07 | C10 | C11 | BR01 | 178.2° | 179.6° |
| C10 | N07 | C13 | H1 | 180.0° | 89.9° |
| C10 | N07 | C13 | H2 | 60.0° | 150.0° |
| C10 | N07 | C13 | H3 | 60.0° | 30.0° |
| C10 | N07 | C12 | H4 | 179.9° | 179.8° |
| C12 | N07 | C10 | C11 | 0.5° | 0.3° |
| N07 | C12 | N06 | H4 | 180.0° | 179.8° |
| N07 | C12 | N06 | C11 | 0.2° | 0.2° |
| C12 | N07 | C13 | H1 | 0.7° | 90.0° |
| C12 | N07 | C13 | H2 | 119.3° | 30.0° |
| C12 | N07 | C13 | H3 | 120.7° | 150.1° |
| N04 | C05 | N03 | H6 | 180.0° | 179.9° |
| N04 | C05 | N03 | H14 | 179.7° | 180.0° |
| C10 | C11 | N06 | C12 | 0.6° | 0.4° |
| C10 | C11 | N06 | BR01 | 178.9° | 180.0° |
| C12 | N06 | C11 | BR01 | 178.4° | 179.6° |
| C11 | N06 | C12 | H4 | 179.7° | 180.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H6 | C05 | N03 | H14 | 0.4° | 0.1° |
| H7 | C06 | C07 | H9 | 64.6° | 175.1° |
| H7 | C06 | C07 | H10 | 55.4° | 64.1° |
| H8 | C06 | C07 | H9 | 54.7° | 64.5° |
| H8 | C06 | C07 | H10 | 174.7° | 56.4° |
