T9B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | O17 | sing | 1.44Å | 1.54Å | |
| C16 | C15 | sing | 1.54Å | 1.57Å | |
| O17 | C13 | sing | 1.44Å | 1.33Å | |
| C15 | C14 | sing | 1.55Å | 1.30Å | |
| C13 | C14 | sing | 1.54Å | 1.65Å | |
| C13 | C11 | sing | 1.51Å | 1.50Å | |
| N10 | C11 | sing | 1.35Å | 1.45Å | |
| N10 | C09 | sing | 1.46Å | 1.47Å | |
| C11 | O12 | doub | 1.21Å | 1.20Å | |
| C09 | C06 | sing | 1.51Å | 1.54Å | |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
| C08 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| O02 | C01 | sing | 1.43Å | 1.42Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| N10 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C16 | C15 | 104.9° | 104.8° |
| C16 | O17 | C13 | 107.6° | 105.3° |
| O17 | C16 | H15 | 110.6° | 110.4° |
| O17 | C16 | H16 | 110.6° | 110.4° |
| C16 | C15 | C14 | 105.5° | 104.1° |
| C16 | C15 | H2 | 110.4° | 110.5° |
| C16 | C15 | H3 | 110.5° | 110.7° |
| C15 | C16 | H15 | 110.6° | 110.4° |
| C15 | C16 | H16 | 110.6° | 110.3° |
| O17 | C13 | C14 | 107.5° | 104.8° |
| O17 | C13 | C11 | 108.2° | 110.4° |
| O17 | C13 | H1 | 114.5° | 110.5° |
| C15 | C14 | C13 | 106.1° | 104.1° |
| C14 | C15 | H2 | 110.5° | 110.5° |
| C14 | C15 | H3 | 110.5° | 110.5° |
| C15 | C14 | H13 | 110.3° | 110.5° |
| C15 | C14 | H14 | 110.3° | 110.6° |
| C14 | C13 | C11 | 105.1° | 110.4° |
| C14 | C13 | H1 | 109.5° | 110.4° |
| C13 | C14 | H13 | 110.3° | 110.5° |
| C13 | C14 | H14 | 110.3° | 110.5° |
| C13 | C11 | N10 | 118.6° | 120.0° |
| C13 | C11 | O12 | 121.4° | 119.9° |
| C11 | C13 | H1 | 111.5° | 110.3° |
| C11 | N10 | C09 | 120.7° | 120.0° |
| N10 | C11 | O12 | 120.0° | 120.0° |
| C11 | N10 | H17 | 119.6° | 120.0° |
| N10 | C09 | C06 | 113.3° | 109.4° |
| N10 | C09 | H11 | 108.5° | 109.5° |
| N10 | C09 | H12 | 108.5° | 109.5° |
| C09 | N10 | H17 | 119.7° | 120.1° |
| C09 | C06 | C07 | 119.7° | 119.9° |
| C09 | C06 | C05 | 121.1° | 119.9° |
| C06 | C09 | H11 | 108.5° | 109.4° |
| C06 | C09 | H12 | 108.5° | 109.5° |
| C06 | C07 | C08 | 120.1° | 120.1° |
| C07 | C06 | C05 | 119.2° | 120.1° |
| C06 | C07 | H9 | 119.9° | 120.0° |
| C07 | C08 | C03 | 120.0° | 119.9° |
| C08 | C07 | H9 | 120.0° | 120.0° |
| C07 | C08 | H10 | 120.0° | 120.1° |
| C06 | C05 | C04 | 120.9° | 120.0° |
| C06 | C05 | H8 | 119.6° | 120.0° |
| C08 | C03 | C04 | 119.0° | 119.8° |
| C08 | C03 | O02 | 122.6° | 120.1° |
| C03 | C08 | H10 | 120.0° | 120.0° |
| C05 | C04 | C03 | 120.9° | 120.0° |
| C05 | C04 | H7 | 119.6° | 120.0° |
| C04 | C05 | H8 | 119.6° | 120.0° |
| C04 | C03 | O02 | 118.4° | 120.1° |
| C03 | C04 | H7 | 119.6° | 120.0° |
| C03 | O02 | C01 | 115.7° | 117.0° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C01 | H5 | 109.5° | 109.4° |
| O02 | C01 | H6 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.4° | 110.4° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.4° | 109.5° |
| H11 | C09 | H12 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 110.6° |
| H15 | C16 | H16 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C16 | C15 | H15 | 119.3° | 118.9° |
| O17 | C16 | C15 | H16 | 119.3° | 118.9° |
| O17 | C16 | C15 | C14 | 26.5° | 24.0° |
| C16 | O17 | C13 | C14 | 4.9° | 40.4° |
| C16 | O17 | C13 | C11 | 108.1° | 159.3° |
| C16 | O17 | C13 | H1 | 126.9° | 78.4° |
| O17 | C16 | C15 | H2 | 145.9° | 94.7° |
| O17 | C16 | C15 | H3 | 92.9° | 142.6° |
| O17 | C16 | H15 | H16 | 122.1° | 122.3° |
| C15 | C16 | O17 | C13 | 11.2° | 40.5° |
| C16 | C15 | C14 | H2 | 119.4° | 118.7° |
| C16 | C15 | C14 | H3 | 119.4° | 118.8° |
| C16 | C15 | C14 | C13 | 28.6° | 0.0° |
| C16 | C15 | H2 | H3 | 121.8° | 122.8° |
| C16 | C15 | C14 | H13 | 90.8° | 118.6° |
| C16 | C15 | C14 | H14 | 148.1° | 118.7° |
| C15 | C16 | H15 | H16 | 122.2° | 122.2° |
| O17 | C13 | C14 | C15 | 23.1° | 23.9° |
| O17 | C13 | C14 | C11 | 115.1° | 118.9° |
| O17 | C13 | C14 | H1 | 125.0° | 118.9° |
| O17 | C13 | C11 | H1 | 126.8° | 122.4° |
| O17 | C13 | C11 | N10 | 11.0° | 179.6° |
| O17 | C13 | C11 | O12 | 170.0° | 0.4° |
| O17 | C13 | C14 | H13 | 96.4° | 94.7° |
| O17 | C13 | C14 | H14 | 142.6° | 142.6° |
| C13 | O17 | C16 | H15 | 108.1° | 159.4° |
| C13 | O17 | C16 | H16 | 130.4° | 78.3° |
| C15 | C14 | C13 | H13 | 119.5° | 118.6° |
| C15 | C14 | C13 | H14 | 119.5° | 118.7° |
| C15 | C14 | C13 | C11 | 92.0° | 142.8° |
| C15 | C14 | C13 | H1 | 148.1° | 95.0° |
| C14 | C15 | H2 | H3 | 121.9° | 122.5° |
| C15 | C14 | H13 | H14 | 121.6° | 122.7° |
| C14 | C15 | C16 | H15 | 92.8° | 142.9° |
| C14 | C15 | C16 | H16 | 145.8° | 94.9° |
| C14 | C13 | C11 | H1 | 118.6° | 122.2° |
| C14 | C13 | C11 | N10 | 103.6° | 65.0° |
| C14 | C13 | C11 | O12 | 75.4° | 115.1° |
| C13 | C14 | C15 | H2 | 148.0° | 118.7° |
| C13 | C14 | C15 | H3 | 90.8° | 118.8° |
| C13 | C14 | H13 | H14 | 121.5° | 122.7° |
| C13 | C11 | N10 | O12 | 179.0° | 179.9° |
| C13 | C11 | N10 | C09 | 179.6° | 180.0° |
| C11 | C13 | C14 | H13 | 148.5° | 24.2° |
| C11 | C13 | C14 | H14 | 27.5° | 98.5° |
| C13 | C11 | N10 | H17 | 0.4° | 0.1° |
| C11 | N10 | C09 | H17 | 180.0° | 179.9° |
| C11 | N10 | C09 | C06 | 88.0° | 180.0° |
| N10 | C11 | C13 | H1 | 137.8° | 57.2° |
| C11 | N10 | C09 | H11 | 151.5° | 60.1° |
| C11 | N10 | C09 | H12 | 32.6° | 60.0° |
| C09 | N10 | C11 | O12 | 1.4° | 0.1° |
| N10 | C09 | C06 | H11 | 120.6° | 120.0° |
| N10 | C09 | C06 | H12 | 120.6° | 120.0° |
| N10 | C09 | C06 | C07 | 129.2° | 90.0° |
| N10 | C09 | C06 | C05 | 52.1° | 90.0° |
| N10 | C09 | H11 | H12 | 118.2° | 120.1° |
| O12 | C11 | C13 | H1 | 43.2° | 122.7° |
| O12 | C11 | N10 | H17 | 178.6° | 180.0° |
| C09 | C06 | C07 | C05 | 178.7° | 179.9° |
| C09 | C06 | C07 | C08 | 178.7° | 179.8° |
| C09 | C06 | C05 | C04 | 178.4° | 179.9° |
| C09 | C06 | C05 | H8 | 1.5° | 0.0° |
| C09 | C06 | C07 | H9 | 1.3° | 0.0° |
| C06 | C09 | H11 | H12 | 118.2° | 120.0° |
| C06 | C09 | N10 | H17 | 92.0° | 0.1° |
| C06 | C07 | C08 | H9 | 180.0° | 179.8° |
| C06 | C07 | C08 | C03 | 0.4° | 0.5° |
| C07 | C06 | C05 | C04 | 0.3° | 0.0° |
| C07 | C06 | C05 | H8 | 179.8° | 179.9° |
| C06 | C07 | C08 | H10 | 179.6° | 180.0° |
| C07 | C06 | C09 | H11 | 8.6° | 29.9° |
| C07 | C06 | C09 | H12 | 110.2° | 150.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.2° |
| C07 | C08 | C03 | H10 | 180.0° | 179.5° |
| C07 | C08 | C03 | C04 | 0.5° | 0.5° |
| C07 | C08 | C03 | O02 | 179.3° | 179.8° |
| C06 | C05 | C04 | H8 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | H7 | 179.9° | 180.0° |
| C05 | C06 | C07 | H9 | 180.0° | 179.9° |
| C05 | C06 | C09 | H11 | 172.7° | 150.0° |
| C05 | C06 | C09 | H12 | 68.5° | 30.0° |
| C08 | C03 | C04 | C05 | 0.3° | 0.3° |
| C08 | C03 | C04 | O02 | 179.9° | 179.7° |
| C08 | C03 | O02 | C01 | 25.4° | 0.4° |
| C08 | C03 | C04 | H7 | 179.7° | 179.8° |
| C03 | C08 | C07 | H9 | 179.6° | 179.7° |
| C05 | C04 | C03 | H7 | 180.0° | 180.0° |
| C05 | C04 | C03 | O02 | 179.6° | 179.9° |
| C04 | C03 | O02 | C01 | 154.5° | 180.0° |
| C03 | C04 | C05 | H8 | 179.9° | 179.9° |
| C04 | C03 | C08 | H10 | 179.5° | 180.0° |
| C03 | O02 | C01 | H4 | 180.0° | 59.9° |
| C03 | O02 | C01 | H5 | 60.0° | 60.1° |
| C03 | O02 | C01 | H6 | 60.0° | 180.0° |
| O02 | C03 | C04 | H7 | 0.5° | 0.1° |
| O02 | C03 | C08 | H10 | 0.7° | 0.3° |
| O02 | C01 | H4 | H5 | 120.0° | 119.9° |
| O02 | C01 | H4 | H6 | 120.0° | 120.1° |
| O02 | C01 | H5 | H6 | 120.0° | 120.0° |
| H1 | C13 | C14 | H13 | 28.6° | 146.4° |
| H1 | C13 | C14 | H14 | 92.5° | 23.7° |
| H2 | C15 | C14 | H13 | 28.5° | 0.1° |
| H2 | C15 | C14 | H14 | 92.6° | 122.7° |
| H2 | C15 | C16 | H15 | 26.6° | 24.2° |
| H2 | C15 | C16 | H16 | 94.8° | 146.4° |
| H3 | C15 | C14 | H13 | 149.8° | 122.6° |
| H3 | C15 | C14 | H14 | 28.7° | 0.1° |
| H3 | C15 | C16 | H15 | 147.8° | 98.5° |
| H3 | C15 | C16 | H16 | 26.4° | 23.8° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H7 | C04 | C05 | H8 | 0.0° | 0.0° |
| H9 | C07 | C08 | H10 | 0.4° | 0.2° |
| H11 | C09 | N10 | H17 | 28.5° | 120.0° |
| H12 | C09 | N10 | H17 | 147.4° | 119.9° |
