U9B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.54Å | 1.54Å | |
| C16 | P1 | sing | 1.83Å | 1.82Å | |
| C15 | N2 | sing | 1.46Å | 1.50Å | |
| O4 | P1 | doub | 1.48Å | 1.45Å | |
| N2 | C8 | sing | 1.47Å | 1.52Å | |
| N2 | C7 | sing | 1.46Å | 1.49Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| P1 | O3 | sing | 1.61Å | 1.46Å | |
| P1 | C5 | sing | 1.83Å | 1.83Å | |
| C7 | C5 | sing | 1.54Å | 1.54Å | |
| C9 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.57Å | |
| C5 | C6 | sing | 1.51Å | 1.55Å | |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | O2 | doub | 1.21Å | 1.26Å | |
| C6 | O1 | sing | 1.34Å | 1.23Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 1.01Å | 1.00Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| O1 | H26 | sing | 0.97Å | 0.95Å | |
| N2 | H14 | sing | 1.01Å | 1.00Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| O3 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | P1 | 122.8° | 107.1° |
| C16 | C15 | N2 | 111.6° | 109.6° |
| C16 | C15 | H23 | 108.9° | 109.5° |
| C16 | C15 | H22 | 109.0° | 109.4° |
| C15 | C16 | H24 | 106.0° | 109.9° |
| C15 | C16 | H25 | 106.0° | 109.9° |
| C16 | P1 | O4 | 107.0° | 110.0° |
| C16 | P1 | O3 | 105.7° | 110.0° |
| C16 | P1 | C5 | 102.8° | 106.8° |
| P1 | C16 | H24 | 106.1° | 110.0° |
| P1 | C16 | H25 | 106.0° | 109.9° |
| C15 | N2 | C8 | 112.8° | 109.0° |
| C15 | N2 | C7 | 108.8° | 111.9° |
| N2 | C15 | H23 | 108.9° | 109.5° |
| N2 | C15 | H22 | 108.9° | 109.5° |
| C15 | N2 | H14 | 107.2° | 109.0° |
| O4 | P1 | O3 | 114.2° | 109.9° |
| O4 | P1 | C5 | 122.0° | 110.1° |
| C8 | N2 | C7 | 113.4° | 109.0° |
| N2 | C8 | C9 | 113.1° | 109.5° |
| N2 | C8 | H15 | 108.5° | 109.5° |
| N2 | C8 | H16 | 108.5° | 109.5° |
| C8 | N2 | H14 | 107.0° | 108.9° |
| N2 | C7 | C5 | 111.8° | 109.6° |
| N2 | C7 | H12 | 108.9° | 109.5° |
| N2 | C7 | H13 | 108.8° | 109.5° |
| C7 | N2 | H14 | 107.2° | 109.0° |
| C8 | C9 | C14 | 120.7° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C9 | C8 | H15 | 108.5° | 109.5° |
| C9 | C8 | H16 | 108.5° | 109.5° |
| O3 | P1 | C5 | 103.5° | 109.9° |
| P1 | O3 | H27 | 109.5° | 114.0° |
| P1 | C5 | C7 | 114.2° | 107.2° |
| P1 | C5 | C4 | 115.0° | 109.9° |
| P1 | C5 | C6 | 108.8° | 110.0° |
| C7 | C5 | C4 | 109.5° | 109.9° |
| C7 | C5 | C6 | 102.1° | 110.0° |
| C5 | C7 | H12 | 108.9° | 109.4° |
| C5 | C7 | H13 | 108.9° | 109.5° |
| C14 | C9 | C10 | 118.7° | 120.0° |
| C9 | C14 | C13 | 120.7° | 120.0° |
| C9 | C14 | H21 | 119.6° | 120.0° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C9 | C10 | H17 | 119.6° | 120.0° |
| C4 | C5 | C6 | 106.1° | 109.9° |
| C5 | C4 | C3 | 117.4° | 109.4° |
| C5 | C4 | H11 | 107.5° | 109.5° |
| C5 | C4 | H10 | 107.5° | 109.5° |
| C5 | C6 | O2 | 120.9° | 120.0° |
| C5 | C6 | O1 | 117.5° | 120.0° |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C14 | C13 | H20 | 120.0° | 120.0° |
| C13 | C14 | H21 | 119.7° | 120.0° |
| C4 | C3 | C2 | 115.0° | 109.5° |
| C4 | C3 | H9 | 108.0° | 109.5° |
| C4 | C3 | H8 | 108.1° | 109.5° |
| C3 | C4 | H11 | 107.5° | 109.4° |
| C3 | C4 | H10 | 107.4° | 109.5° |
| C10 | C11 | C12 | 119.7° | 120.0° |
| C11 | C10 | H17 | 119.6° | 120.0° |
| C10 | C11 | H18 | 120.1° | 120.0° |
| O2 | C6 | O1 | 121.6° | 120.0° |
| C6 | O1 | H26 | 109.5° | 117.0° |
| C13 | C12 | C11 | 120.1° | 120.0° |
| C13 | C12 | H19 | 119.9° | 120.0° |
| C12 | C13 | H20 | 120.0° | 120.0° |
| C3 | C2 | C1 | 110.7° | 109.5° |
| C3 | C2 | H7 | 109.1° | 109.5° |
| C3 | C2 | H6 | 109.1° | 109.5° |
| C2 | C3 | H9 | 108.1° | 109.5° |
| C2 | C3 | H8 | 108.1° | 109.4° |
| C2 | C1 | N1 | 112.5° | 109.5° |
| C2 | C1 | H5 | 108.7° | 109.5° |
| C2 | C1 | H4 | 108.7° | 109.5° |
| C1 | C2 | H7 | 109.2° | 109.5° |
| C1 | C2 | H6 | 109.2° | 109.5° |
| C12 | C11 | H18 | 120.1° | 120.0° |
| C11 | C12 | H19 | 119.9° | 120.0° |
| N1 | C1 | H5 | 108.7° | 109.4° |
| N1 | C1 | H4 | 108.7° | 109.5° |
| C1 | N1 | H3 | 109.5° | 109.5° |
| C1 | N1 | H1 | 109.4° | 109.5° |
| C1 | N1 | H2 | 109.5° | 109.5° |
| H5 | C1 | H4 | 109.5° | 109.5° |
| H7 | C2 | H6 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.4° |
| H15 | C8 | H16 | 109.5° | 109.5° |
| H23 | C15 | H22 | 109.5° | 109.4° |
| H24 | C16 | H25 | 109.5° | 110.0° |
| H3 | N1 | H1 | 109.5° | 109.4° |
| H3 | N1 | H2 | 109.5° | 109.4° |
| H1 | N1 | H2 | 109.4° | 109.5° |
| H9 | C3 | H8 | 109.5° | 109.4° |
| H11 | C4 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | P1 | H24 | 121.8° | 119.4° |
| C15 | C16 | P1 | H25 | 121.8° | 119.3° |
| C16 | C15 | N2 | H23 | 120.3° | 120.1° |
| C16 | C15 | N2 | H22 | 120.3° | 120.0° |
| C15 | C16 | P1 | O4 | 144.7° | 164.0° |
| C16 | C15 | N2 | C8 | 169.3° | 161.3° |
| C16 | C15 | N2 | C7 | 63.8° | 78.1° |
| C15 | C16 | P1 | O3 | 93.1° | 74.7° |
| C15 | C16 | P1 | C5 | 15.1° | 44.5° |
| C16 | C15 | H23 | H22 | 119.0° | 119.8° |
| C15 | C16 | H24 | H25 | 114.0° | 121.2° |
| C16 | C15 | N2 | H14 | 51.9° | 42.6° |
| P1 | C16 | C15 | N2 | 34.7° | 58.9° |
| C16 | P1 | O4 | O3 | 116.7° | 121.3° |
| C16 | P1 | O4 | C5 | 117.6° | 117.5° |
| C16 | P1 | O3 | C5 | 107.7° | 117.4° |
| C16 | P1 | C5 | C7 | 24.5° | 44.6° |
| C16 | P1 | C5 | C4 | 103.4° | 74.8° |
| C16 | P1 | C5 | C6 | 137.8° | 164.1° |
| P1 | C16 | C15 | H23 | 155.0° | 178.9° |
| P1 | C16 | C15 | H22 | 85.6° | 61.2° |
| P1 | C16 | H24 | H25 | 114.0° | 121.2° |
| C16 | P1 | O3 | H27 | 117.5° | 60.0° |
| C15 | N2 | C8 | C7 | 124.4° | 122.4° |
| C15 | N2 | C8 | H14 | 117.6° | 118.8° |
| C15 | N2 | C7 | H14 | 115.6° | 120.7° |
| C15 | N2 | C8 | C9 | 161.1° | 65.0° |
| C15 | N2 | C7 | C5 | 79.0° | 78.1° |
| C15 | N2 | C7 | H12 | 160.7° | 41.9° |
| C15 | N2 | C7 | H13 | 41.4° | 161.8° |
| C15 | N2 | C8 | H15 | 78.3° | 55.0° |
| C15 | N2 | C8 | H16 | 40.6° | 175.0° |
| N2 | C15 | H23 | H22 | 119.0° | 120.0° |
| N2 | C15 | C16 | H24 | 156.5° | 178.3° |
| N2 | C15 | C16 | H25 | 87.1° | 60.5° |
| O4 | P1 | O3 | C5 | 134.9° | 121.3° |
| O4 | P1 | C5 | C7 | 144.2° | 164.0° |
| O4 | P1 | C5 | C4 | 16.3° | 44.7° |
| O4 | P1 | C5 | C6 | 102.5° | 76.4° |
| O4 | P1 | C16 | H24 | 93.5° | 76.6° |
| O4 | P1 | C16 | H25 | 22.9° | 44.7° |
| O4 | P1 | O3 | H27 | 0.0° | 61.3° |
| C8 | N2 | C7 | H14 | 117.9° | 118.7° |
| N2 | C8 | C9 | H15 | 120.5° | 120.0° |
| N2 | C8 | C9 | H16 | 120.5° | 120.0° |
| C8 | N2 | C7 | C5 | 154.5° | 161.3° |
| N2 | C8 | C9 | C14 | 77.8° | 90.0° |
| N2 | C8 | C9 | C10 | 98.3° | 89.7° |
| C8 | N2 | C7 | H12 | 34.2° | 78.7° |
| C8 | N2 | C7 | H13 | 85.1° | 41.2° |
| N2 | C8 | H15 | H16 | 118.3° | 120.0° |
| C8 | N2 | C15 | H23 | 49.0° | 41.2° |
| C8 | N2 | C15 | H22 | 70.3° | 78.8° |
| C7 | N2 | C8 | C9 | 36.8° | 172.6° |
| N2 | C7 | C5 | P1 | 57.5° | 58.9° |
| N2 | C7 | C5 | H12 | 120.4° | 120.0° |
| N2 | C7 | C5 | H13 | 120.3° | 120.1° |
| N2 | C7 | C5 | C4 | 73.2° | 60.5° |
| N2 | C7 | C5 | C6 | 174.7° | 178.4° |
| N2 | C7 | H12 | H13 | 118.9° | 120.0° |
| C7 | N2 | C8 | H15 | 157.3° | 67.4° |
| C7 | N2 | C8 | H16 | 83.8° | 52.6° |
| C7 | N2 | C15 | H23 | 175.9° | 161.8° |
| C7 | N2 | C15 | H22 | 56.5° | 41.9° |
| C8 | C9 | C14 | C10 | 176.2° | 179.8° |
| C8 | C9 | C14 | C13 | 177.4° | 179.8° |
| C8 | C9 | C10 | C11 | 177.6° | 180.0° |
| C9 | C8 | H15 | H16 | 118.4° | 120.0° |
| C9 | C8 | N2 | H14 | 81.3° | 53.8° |
| C8 | C9 | C10 | H17 | 2.4° | 0.0° |
| C8 | C9 | C14 | H21 | 2.6° | 0.0° |
| O3 | P1 | C5 | C7 | 85.4° | 74.7° |
| O3 | P1 | C5 | C4 | 146.7° | 165.9° |
| O3 | P1 | C5 | C6 | 27.9° | 44.8° |
| O3 | P1 | C16 | H24 | 28.7° | 44.7° |
| O3 | P1 | C16 | H25 | 145.1° | 165.9° |
| P1 | C5 | C7 | C4 | 130.7° | 119.4° |
| P1 | C5 | C7 | C6 | 117.2° | 119.5° |
| P1 | C5 | C4 | C6 | 120.3° | 121.1° |
| P1 | C5 | C4 | C3 | 161.1° | 173.9° |
| P1 | C5 | C6 | O2 | 107.6° | 143.9° |
| P1 | C5 | C6 | O1 | 71.9° | 36.1° |
| P1 | C5 | C7 | H12 | 177.8° | 61.1° |
| P1 | C5 | C7 | H13 | 62.9° | 179.0° |
| C5 | P1 | C16 | H24 | 136.9° | 163.9° |
| C5 | P1 | C16 | H25 | 106.7° | 74.8° |
| P1 | C5 | C4 | H11 | 40.0° | 66.2° |
| P1 | C5 | C4 | H10 | 77.8° | 53.9° |
| C5 | P1 | O3 | H27 | 134.8° | 177.3° |
| C7 | C5 | C4 | C6 | 109.5° | 121.1° |
| C7 | C5 | C4 | C3 | 68.7° | 56.1° |
| C7 | C5 | C6 | O2 | 13.5° | 26.0° |
| C7 | C5 | C6 | O1 | 167.0° | 153.9° |
| C5 | C7 | H12 | H13 | 118.9° | 119.9° |
| C7 | C5 | C4 | H11 | 170.2° | 176.1° |
| C7 | C5 | C4 | H10 | 52.4° | 63.9° |
| C5 | C7 | N2 | H14 | 36.6° | 42.6° |
| C9 | C14 | C13 | H21 | 180.0° | 179.8° |
| C14 | C9 | C10 | C11 | 1.3° | 0.3° |
| C9 | C14 | C13 | C12 | 0.5° | 0.5° |
| C14 | C9 | C8 | H15 | 42.7° | 30.0° |
| C14 | C9 | C8 | H16 | 161.6° | 150.0° |
| C14 | C9 | C10 | H17 | 178.7° | 179.8° |
| C9 | C14 | C13 | H20 | 179.5° | 179.7° |
| C10 | C9 | C14 | C13 | 1.2° | 0.5° |
| C9 | C10 | C11 | H17 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.7° | 0.0° |
| C10 | C9 | C8 | H15 | 141.2° | 150.2° |
| C10 | C9 | C8 | H16 | 22.2° | 30.3° |
| C9 | C10 | C11 | H18 | 179.3° | 179.9° |
| C10 | C9 | C14 | H21 | 178.8° | 179.8° |
| C5 | C4 | C3 | H11 | 121.1° | 120.0° |
| C5 | C4 | C3 | H10 | 121.1° | 120.0° |
| C4 | C5 | C6 | O2 | 128.1° | 95.0° |
| C4 | C5 | C6 | O1 | 52.4° | 85.0° |
| C5 | C4 | C3 | C2 | 142.0° | 175.1° |
| C4 | C5 | C7 | H12 | 47.1° | 179.5° |
| C4 | C5 | C7 | H13 | 166.5° | 59.6° |
| C5 | C4 | C3 | H9 | 21.1° | 55.1° |
| C5 | C4 | C3 | H8 | 97.2° | 64.9° |
| C5 | C4 | H11 | H10 | 116.4° | 120.0° |
| C6 | C5 | C4 | C3 | 40.7° | 65.0° |
| C5 | C6 | O2 | O1 | 179.5° | 180.0° |
| C6 | C5 | C7 | H12 | 65.0° | 58.4° |
| C6 | C5 | C7 | H13 | 54.4° | 61.5° |
| C6 | C5 | C4 | H11 | 80.4° | 55.0° |
| C6 | C5 | C4 | H10 | 161.8° | 175.0° |
| C5 | C6 | O1 | H26 | 179.5° | 180.0° |
| C14 | C13 | C12 | H20 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C14 | C13 | C12 | H19 | 179.9° | 179.8° |
| C4 | C3 | C2 | H9 | 120.8° | 120.1° |
| C4 | C3 | C2 | H8 | 120.8° | 120.0° |
| C4 | C3 | C2 | C1 | 147.3° | 180.0° |
| C4 | C3 | C2 | H7 | 27.1° | 60.0° |
| C4 | C3 | C2 | H6 | 92.6° | 60.0° |
| C4 | C3 | H9 | H8 | 117.5° | 120.0° |
| C3 | C4 | H11 | H10 | 116.4° | 120.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H18 | 180.0° | 180.0° |
| C10 | C11 | C12 | H19 | 180.0° | 180.0° |
| O2 | C6 | O1 | H26 | 0.0° | 0.0° |
| C13 | C12 | C11 | H19 | 180.0° | 180.0° |
| C13 | C12 | C11 | H18 | 180.0° | 180.0° |
| C12 | C13 | C14 | H21 | 179.5° | 179.8° |
| C3 | C2 | C1 | H7 | 120.2° | 120.0° |
| C3 | C2 | C1 | H6 | 120.1° | 120.0° |
| C3 | C2 | C1 | N1 | 69.9° | 180.0° |
| C3 | C2 | C1 | H5 | 169.6° | 60.1° |
| C3 | C2 | C1 | H4 | 50.5° | 60.0° |
| C3 | C2 | H7 | H6 | 119.4° | 120.0° |
| C2 | C3 | H9 | H8 | 117.5° | 119.9° |
| C2 | C3 | C4 | H11 | 96.9° | 55.1° |
| C2 | C3 | C4 | H10 | 20.8° | 64.9° |
| C2 | C1 | N1 | H5 | 120.5° | 120.0° |
| C2 | C1 | N1 | H4 | 120.5° | 120.0° |
| C2 | C1 | H5 | H4 | 118.6° | 120.1° |
| C1 | C2 | H7 | H6 | 119.5° | 120.0° |
| C2 | C1 | N1 | H3 | 180.0° | 60.0° |
| C2 | C1 | N1 | H1 | 60.0° | 59.9° |
| C2 | C1 | N1 | H2 | 60.0° | 180.0° |
| C1 | C2 | C3 | H9 | 92.0° | 59.9° |
| C1 | C2 | C3 | H8 | 26.4° | 60.0° |
| C12 | C11 | C10 | H17 | 179.3° | 180.0° |
| C11 | C12 | C13 | H20 | 179.9° | 179.9° |
| N1 | C1 | H5 | H4 | 118.6° | 120.0° |
| N1 | C1 | C2 | H7 | 50.2° | 60.0° |
| N1 | C1 | C2 | H6 | 169.9° | 60.0° |
| C1 | N1 | H3 | H1 | 120.0° | 120.0° |
| C1 | N1 | H3 | H2 | 120.0° | 120.0° |
| C1 | N1 | H1 | H2 | 120.0° | 120.1° |
| H5 | C1 | C2 | H7 | 70.2° | 60.0° |
| H5 | C1 | C2 | H6 | 49.5° | 179.9° |
| H5 | C1 | N1 | H3 | 59.5° | 180.0° |
| H5 | C1 | N1 | H1 | 179.6° | 60.0° |
| H5 | C1 | N1 | H2 | 60.5° | 60.0° |
| H4 | C1 | C2 | H7 | 170.7° | 180.0° |
| H4 | C1 | C2 | H6 | 69.6° | 60.0° |
| H4 | C1 | N1 | H3 | 59.5° | 60.0° |
| H4 | C1 | N1 | H1 | 60.5° | 180.0° |
| H4 | C1 | N1 | H2 | 179.6° | 60.0° |
| H7 | C2 | C3 | H9 | 147.8° | 179.9° |
| H7 | C2 | C3 | H8 | 93.8° | 60.0° |
| H6 | C2 | C3 | H9 | 28.2° | 60.1° |
| H6 | C2 | C3 | H8 | 146.6° | 180.0° |
| H12 | C7 | N2 | H14 | 83.7° | 162.6° |
| H13 | C7 | N2 | H14 | 157.0° | 77.5° |
| H15 | C8 | N2 | H14 | 39.2° | 173.8° |
| H16 | C8 | N2 | H14 | 158.2° | 66.2° |
| H23 | C15 | C16 | H24 | 83.1° | 61.6° |
| H23 | C15 | C16 | H25 | 33.2° | 59.6° |
| H23 | C15 | N2 | H14 | 68.5° | 77.5° |
| H22 | C15 | C16 | H24 | 36.2° | 58.3° |
| H22 | C15 | C16 | H25 | 152.6° | 179.5° |
| H22 | C15 | N2 | H14 | 172.2° | 162.5° |
| H3 | N1 | H1 | H2 | 120.0° | 119.9° |
| H9 | C3 | C4 | H11 | 142.3° | 64.9° |
| H9 | C3 | C4 | H10 | 100.0° | 175.1° |
| H8 | C3 | C4 | H11 | 23.9° | 175.1° |
| H8 | C3 | C4 | H10 | 141.6° | 55.1° |
| H17 | C10 | C11 | H18 | 0.7° | 0.0° |
| H18 | C11 | C12 | H19 | 0.0° | 0.0° |
| H19 | C12 | C13 | H20 | 0.1° | 0.0° |
| H20 | C13 | C14 | H21 | 0.5° | 0.1° |
