U2B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C19 | doub | 1.31Å | 1.33Å | Aromatic |
| N18 | C17 | sing | 1.33Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.43Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.44Å | Aromatic |
| C20 | C25 | doub | 1.42Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.40Å | Aromatic |
| C16 | C25 | sing | 1.41Å | 1.45Å | Aromatic |
| C16 | N15 | sing | 1.40Å | 1.46Å | |
| C25 | C24 | sing | 1.40Å | 1.44Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.19Å | |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| N15 | C02 | sing | 1.34Å | 1.48Å | |
| N15 | C13 | sing | 1.35Å | 1.48Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | N03 | sing | 1.35Å | 1.46Å | |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C23 | doub | 1.36Å | 1.40Å | Aromatic |
| C13 | O14 | doub | 1.21Å | 1.20Å | |
| C13 | C04 | sing | 1.51Å | 1.54Å | |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| N03 | C04 | sing | 1.46Å | 1.44Å | |
| C12 | C04 | sing | 1.51Å | 1.54Å | |
| C12 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C08 | C07 | sing | 1.38Å | 1.42Å | Aromatic |
| C07 | C06 | sing | 1.52Å | 1.57Å | |
| C05 | C06 | sing | 1.55Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| N03 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N18 | C17 | 123.7° | 122.8° |
| N18 | C19 | C20 | 120.5° | 120.2° |
| N18 | C19 | H13 | 119.8° | 119.9° |
| N18 | C17 | C16 | 119.5° | 121.6° |
| N18 | C17 | H2 | 120.2° | 119.2° |
| C19 | C20 | C21 | 121.5° | 122.0° |
| C19 | C20 | C25 | 118.0° | 118.7° |
| C20 | C19 | H13 | 119.7° | 119.9° |
| C17 | C16 | C25 | 118.7° | 118.5° |
| C17 | C16 | N15 | 123.8° | 120.8° |
| C16 | C17 | H2 | 120.3° | 119.2° |
| C21 | C20 | C25 | 120.5° | 119.3° |
| C20 | C21 | C22 | 120.4° | 119.5° |
| C20 | C21 | H3 | 119.8° | 120.2° |
| C20 | C25 | C16 | 119.5° | 118.2° |
| C20 | C25 | C24 | 118.8° | 119.6° |
| C21 | C22 | C23 | 119.1° | 121.1° |
| C22 | C21 | H3 | 119.8° | 120.2° |
| C21 | C22 | H4 | 120.4° | 119.5° |
| C25 | C16 | N15 | 116.7° | 120.8° |
| C16 | C25 | C24 | 121.6° | 122.2° |
| C16 | N15 | C02 | 109.8° | 124.2° |
| C16 | N15 | C13 | 142.1° | 124.2° |
| C25 | C24 | C23 | 120.1° | 119.5° |
| C25 | C24 | H5 | 120.0° | 120.3° |
| O01 | C02 | N15 | 125.1° | 123.8° |
| O01 | C02 | N03 | 124.9° | 123.8° |
| C22 | C23 | C24 | 121.1° | 120.9° |
| C23 | C22 | H4 | 120.4° | 119.4° |
| C22 | C23 | H14 | 119.4° | 119.5° |
| C02 | N15 | C13 | 108.1° | 111.6° |
| N15 | C02 | N03 | 110.0° | 112.4° |
| N15 | C13 | O14 | 127.6° | 127.4° |
| N15 | C13 | C04 | 105.0° | 105.2° |
| C11 | C10 | C09 | 121.0° | 119.9° |
| C10 | C11 | C12 | 118.9° | 120.3° |
| C11 | C10 | H1 | 119.5° | 120.0° |
| C10 | C11 | H12 | 120.5° | 119.8° |
| C10 | C09 | C08 | 119.9° | 119.9° |
| C09 | C10 | H1 | 119.5° | 120.1° |
| C10 | C09 | H11 | 120.0° | 120.0° |
| C02 | N03 | C04 | 107.3° | 106.2° |
| C02 | N03 | H15 | 126.3° | 126.9° |
| C11 | C12 | C04 | 135.4° | 131.0° |
| C11 | C12 | C07 | 120.5° | 119.7° |
| C12 | C11 | H12 | 120.5° | 119.9° |
| C23 | C24 | H5 | 119.9° | 120.2° |
| C24 | C23 | H14 | 119.5° | 119.5° |
| O14 | C13 | C04 | 127.3° | 127.4° |
| C13 | C04 | N03 | 109.6° | 104.6° |
| C13 | C04 | C12 | 99.0° | 111.6° |
| C13 | C04 | C05 | 117.6° | 111.2° |
| C09 | C08 | C07 | 119.5° | 120.3° |
| C09 | C08 | H10 | 120.2° | 119.8° |
| C08 | C09 | H11 | 120.0° | 120.1° |
| N03 | C04 | C12 | 105.1° | 111.8° |
| N03 | C04 | C05 | 119.4° | 111.4° |
| C04 | N03 | H15 | 126.4° | 126.9° |
| C04 | C12 | C07 | 103.8° | 109.3° |
| C12 | C04 | C05 | 102.6° | 106.2° |
| C12 | C07 | C08 | 120.0° | 119.9° |
| C12 | C07 | C06 | 107.9° | 109.8° |
| C04 | C05 | C06 | 95.5° | 102.2° |
| C04 | C05 | H6 | 112.8° | 110.9° |
| C04 | C05 | H7 | 112.8° | 110.9° |
| C08 | C07 | C06 | 132.0° | 130.4° |
| C07 | C08 | H10 | 120.2° | 119.9° |
| C07 | C06 | C05 | 100.1° | 105.2° |
| C07 | C06 | H8 | 111.8° | 110.3° |
| C07 | C06 | H9 | 111.8° | 110.4° |
| C06 | C05 | H6 | 112.8° | 110.8° |
| C06 | C05 | H7 | 112.9° | 110.8° |
| C05 | C06 | H8 | 111.8° | 110.3° |
| C05 | C06 | H9 | 111.7° | 110.3° |
| H6 | C05 | H7 | 109.5° | 110.9° |
| H8 | C06 | H9 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C19 | C20 | H13 | 180.0° | 179.7° |
| C19 | N18 | C17 | C16 | 2.8° | 0.1° |
| N18 | C19 | C20 | C21 | 179.5° | 179.7° |
| N18 | C19 | C20 | C25 | 0.4° | 0.8° |
| C19 | N18 | C17 | H2 | 177.2° | 179.7° |
| C17 | N18 | C19 | C20 | 0.1° | 0.6° |
| N18 | C17 | C16 | H2 | 180.0° | 179.8° |
| N18 | C17 | C16 | C25 | 5.0° | 0.2° |
| N18 | C17 | C16 | N15 | 173.7° | 179.7° |
| C17 | N18 | C19 | H13 | 179.9° | 179.7° |
| C19 | C20 | C21 | C25 | 179.9° | 179.5° |
| C19 | C20 | C21 | C22 | 179.3° | 179.4° |
| C19 | C20 | C25 | C16 | 2.0° | 0.5° |
| C19 | C20 | C25 | C24 | 179.8° | 179.4° |
| C19 | C20 | C21 | H3 | 0.7° | 0.5° |
| C17 | C16 | C25 | C20 | 4.7° | 0.0° |
| C17 | C16 | C25 | N15 | 169.5° | 180.0° |
| C17 | C16 | C25 | C24 | 177.2° | 179.9° |
| C17 | C16 | N15 | C02 | 90.4° | 89.9° |
| C17 | C16 | N15 | C13 | 91.5° | 90.1° |
| C20 | C21 | C22 | H3 | 180.0° | 179.9° |
| C21 | C20 | C25 | C16 | 178.1° | 180.0° |
| C21 | C20 | C25 | C24 | 0.1° | 0.0° |
| C20 | C21 | C22 | C23 | 1.0° | 0.0° |
| C20 | C21 | C22 | H4 | 179.0° | 180.0° |
| C21 | C20 | C19 | H13 | 0.5° | 0.0° |
| C25 | C20 | C21 | C22 | 0.7° | 0.1° |
| C20 | C25 | C16 | C24 | 178.1° | 180.0° |
| C20 | C25 | C16 | N15 | 174.2° | 180.0° |
| C20 | C25 | C24 | C23 | 0.7° | 0.0° |
| C25 | C20 | C21 | H3 | 179.3° | 179.9° |
| C20 | C25 | C24 | H5 | 179.3° | 179.9° |
| C25 | C20 | C19 | H13 | 179.6° | 179.5° |
| C21 | C22 | C23 | H4 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C21 | C22 | C23 | H14 | 179.6° | 179.9° |
| C25 | C16 | N15 | C02 | 78.5° | 90.0° |
| C25 | C16 | N15 | C13 | 99.7° | 90.0° |
| C16 | C25 | C24 | C23 | 177.5° | 180.0° |
| C25 | C16 | C17 | H2 | 175.0° | 180.0° |
| C16 | C25 | C24 | H5 | 2.5° | 0.0° |
| N15 | C16 | C25 | C24 | 7.7° | 0.0° |
| C16 | N15 | C02 | O01 | 0.9° | 0.0° |
| C16 | N15 | C02 | C13 | 178.8° | 180.0° |
| C16 | N15 | C02 | N03 | 177.3° | 180.0° |
| C16 | N15 | C13 | O14 | 0.4° | 0.0° |
| C16 | N15 | C13 | C04 | 176.4° | 180.0° |
| N15 | C16 | C17 | H2 | 6.3° | 0.1° |
| C25 | C24 | C23 | C22 | 0.4° | 0.0° |
| C25 | C24 | C23 | H5 | 180.0° | 180.0° |
| C25 | C24 | C23 | H14 | 179.6° | 179.9° |
| O01 | C02 | N15 | N03 | 178.2° | 180.0° |
| O01 | C02 | N15 | C13 | 179.7° | 180.0° |
| O01 | C02 | N03 | C04 | 178.7° | 180.0° |
| O01 | C02 | N03 | H15 | 1.3° | 0.0° |
| C22 | C23 | C24 | H14 | 180.0° | 180.0° |
| C23 | C22 | C21 | H3 | 179.0° | 179.9° |
| C22 | C23 | C24 | H5 | 179.6° | 180.0° |
| C02 | N15 | C13 | O14 | 178.6° | 180.0° |
| C02 | N15 | C13 | C04 | 1.8° | 0.0° |
| N15 | C02 | N03 | C04 | 0.5° | 0.0° |
| N15 | C02 | N03 | H15 | 179.5° | 180.0° |
| C13 | N15 | C02 | N03 | 1.5° | 0.0° |
| N15 | C13 | O14 | C04 | 176.2° | 180.0° |
| N15 | C13 | C04 | N03 | 1.5° | 0.0° |
| N15 | C13 | C04 | C12 | 111.2° | 121.2° |
| N15 | C13 | C04 | C05 | 139.4° | 120.4° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 0.8° | 0.0° |
| C10 | C11 | C12 | C04 | 175.8° | 179.9° |
| C10 | C11 | C12 | C07 | 3.1° | 0.1° |
| C11 | C10 | C09 | H11 | 179.2° | 180.0° |
| C09 | C10 | C11 | C12 | 0.9° | 0.0° |
| C10 | C09 | C08 | H11 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.2° | 0.0° |
| C10 | C09 | C08 | H10 | 179.8° | 180.0° |
| C09 | C10 | C11 | H12 | 179.1° | 180.0° |
| C02 | N03 | C04 | C13 | 0.6° | 0.0° |
| C02 | N03 | C04 | H15 | 180.0° | 180.0° |
| C02 | N03 | C04 | C12 | 106.2° | 121.0° |
| C02 | N03 | C04 | C05 | 139.4° | 120.2° |
| C11 | C12 | C04 | C13 | 29.0° | 75.4° |
| C11 | C12 | C04 | N03 | 84.3° | 41.5° |
| C11 | C12 | C04 | C07 | 173.5° | 179.9° |
| C11 | C12 | C04 | C05 | 150.1° | 163.3° |
| C11 | C12 | C07 | C08 | 3.7° | 0.1° |
| C11 | C12 | C07 | C06 | 178.8° | 179.9° |
| C12 | C11 | C10 | H1 | 179.1° | 179.8° |
| C24 | C23 | C22 | H4 | 179.6° | 179.9° |
| O14 | C13 | C04 | N03 | 178.4° | 180.0° |
| O14 | C13 | C04 | C12 | 71.9° | 58.9° |
| O14 | C13 | C04 | C05 | 37.5° | 59.6° |
| C13 | C04 | N03 | C12 | 105.6° | 121.0° |
| C13 | C04 | N03 | C05 | 140.0° | 120.3° |
| C13 | C04 | C12 | C05 | 121.1° | 121.4° |
| C13 | C04 | C12 | C07 | 157.5° | 104.7° |
| C13 | C04 | C05 | C06 | 160.0° | 96.1° |
| C13 | C04 | C05 | H6 | 82.4° | 145.8° |
| C13 | C04 | C05 | H7 | 42.3° | 22.1° |
| C13 | C04 | N03 | H15 | 179.4° | 180.0° |
| C09 | C08 | C07 | C12 | 2.0° | 0.1° |
| C09 | C08 | C07 | H10 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 178.8° | 179.9° |
| C08 | C09 | C10 | H1 | 179.3° | 179.8° |
| N03 | C04 | C12 | C05 | 125.6° | 121.8° |
| N03 | C04 | C12 | C07 | 89.2° | 138.4° |
| N03 | C04 | C05 | C06 | 63.1° | 147.6° |
| N03 | C04 | C05 | H6 | 54.5° | 29.5° |
| N03 | C04 | C05 | H7 | 179.3° | 94.2° |
| C04 | C12 | C07 | C08 | 178.4° | 179.8° |
| C04 | C12 | C07 | C06 | 4.1° | 0.2° |
| C12 | C04 | C05 | C06 | 52.6° | 25.6° |
| C12 | C04 | C05 | H6 | 170.2° | 92.6° |
| C12 | C04 | C05 | H7 | 65.1° | 143.8° |
| C04 | C12 | C11 | H12 | 4.2° | 0.1° |
| C12 | C04 | N03 | H15 | 73.8° | 59.0° |
| C07 | C12 | C04 | C05 | 36.4° | 16.7° |
| C12 | C07 | C08 | C06 | 176.8° | 180.0° |
| C12 | C07 | C06 | C05 | 28.7° | 16.7° |
| C12 | C07 | C06 | H8 | 147.1° | 135.6° |
| C12 | C07 | C06 | H9 | 89.8° | 102.3° |
| C12 | C07 | C08 | H10 | 178.0° | 179.9° |
| C07 | C12 | C11 | H12 | 176.8° | 180.0° |
| C04 | C05 | C06 | C07 | 48.1° | 25.4° |
| C04 | C05 | C06 | H6 | 117.6° | 118.2° |
| C04 | C05 | C06 | H7 | 117.6° | 118.2° |
| C04 | C05 | H6 | H7 | 126.5° | 123.7° |
| C04 | C05 | C06 | H8 | 166.6° | 144.4° |
| C04 | C05 | C06 | H9 | 70.3° | 93.6° |
| C05 | C04 | N03 | H15 | 40.6° | 59.8° |
| C08 | C07 | C06 | C05 | 148.4° | 163.3° |
| C08 | C07 | C06 | H8 | 30.0° | 44.4° |
| C08 | C07 | C06 | H9 | 93.1° | 77.8° |
| C07 | C08 | C09 | H11 | 179.8° | 179.9° |
| C07 | C06 | C05 | H8 | 118.5° | 118.9° |
| C07 | C06 | C05 | H9 | 118.4° | 119.0° |
| C07 | C06 | C05 | H6 | 165.8° | 92.8° |
| C07 | C06 | C05 | H7 | 69.5° | 143.7° |
| C07 | C06 | H8 | H9 | 124.4° | 122.2° |
| C06 | C07 | C08 | H10 | 1.2° | 0.1° |
| C06 | C05 | H6 | H7 | 126.6° | 123.5° |
| C05 | C06 | H8 | H9 | 124.4° | 122.1° |
| H1 | C10 | C09 | H11 | 0.7° | 0.2° |
| H1 | C10 | C11 | H12 | 1.0° | 0.2° |
| H3 | C21 | C22 | H4 | 1.0° | 0.1° |
| H4 | C22 | C23 | H14 | 0.4° | 0.0° |
| H5 | C24 | C23 | H14 | 0.4° | 0.1° |
| H6 | C05 | C06 | H8 | 75.8° | 26.2° |
| H6 | C05 | C06 | H9 | 47.3° | 148.2° |
| H7 | C05 | C06 | H8 | 49.0° | 97.4° |
| H7 | C05 | C06 | H9 | 172.1° | 24.7° |
| H10 | C08 | C09 | H11 | 0.2° | 0.1° |
