9TR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.36Å | 1.36Å | Aromatic |
| C21 | C17 | sing | 1.42Å | 1.34Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
| N18 | C17 | sing | 1.33Å | 1.44Å | |
| N18 | N19 | doub | 1.12Å | 1.16Å | |
| C17 | C16 | doub | 1.42Å | 1.43Å | Aromatic |
| C23 | C15 | doub | 1.39Å | 1.36Å | Aromatic |
| N19 | N20 | doub | 1.12Å | 1.25Å | |
| C16 | C15 | sing | 1.36Å | 1.43Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C14 | O13 | sing | 1.45Å | 1.43Å | |
| NZ | CE | sing | 1.47Å | 1.46Å | |
| NZ | C11 | sing | 1.35Å | 1.45Å | |
| CE | CD | sing | 1.53Å | 1.49Å | |
| C11 | O13 | sing | 1.35Å | 1.36Å | |
| C11 | O12 | doub | 1.22Å | 1.16Å | |
| CD | CG | sing | 1.53Å | 1.53Å | |
| CG | CB | sing | 1.53Å | 1.55Å | |
| O | C | doub | 1.21Å | 1.38Å | |
| CB | CA | sing | 1.53Å | 1.55Å | |
| C | CA | sing | 1.51Å | 1.57Å | |
| C | OXT | sing | 1.34Å | 1.37Å | |
| CA | N | sing | 1.47Å | 1.49Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CA | H4 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CB | H8 | sing | 1.09Å | 1.10Å | |
| CB | H9 | sing | 1.09Å | 1.10Å | |
| CG | H10 | sing | 1.09Å | 1.10Å | |
| CG | H11 | sing | 1.09Å | 1.10Å | |
| CD | H12 | sing | 1.09Å | 1.10Å | |
| CD | H13 | sing | 1.09Å | 1.10Å | |
| CE | H14 | sing | 1.09Å | 1.10Å | |
| CE | H15 | sing | 1.09Å | 1.10Å | |
| NZ | H16 | sing | 0.97Å | 1.00Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C17 | 120.6° | 119.7° |
| C21 | C22 | C23 | 122.1° | 120.3° |
| C22 | C21 | H21 | 119.7° | 120.2° |
| C21 | C22 | H22 | 118.9° | 119.9° |
| C21 | C17 | N18 | 111.4° | 120.3° |
| C21 | C17 | C16 | 119.4° | 119.3° |
| C17 | C21 | H21 | 119.7° | 120.2° |
| C22 | C23 | C15 | 120.6° | 120.7° |
| C23 | C22 | H22 | 118.9° | 119.8° |
| C22 | C23 | H23 | 119.7° | 119.6° |
| C17 | N18 | N19 | 119.3° | 120.0° |
| N18 | C17 | C16 | 129.1° | 120.3° |
| N18 | N19 | N20 | 178.5° | 179.9° |
| C17 | C16 | C15 | 119.0° | 119.7° |
| C17 | C16 | H19 | 120.5° | 120.2° |
| C23 | C15 | C16 | 118.2° | 120.3° |
| C23 | C15 | C14 | 109.1° | 119.9° |
| C15 | C23 | H23 | 119.7° | 119.6° |
| C16 | C15 | C14 | 132.6° | 119.8° |
| C15 | C16 | H19 | 120.5° | 120.2° |
| C15 | C14 | O13 | 112.1° | 109.4° |
| C15 | C14 | H17 | 108.8° | 109.5° |
| C15 | C14 | H18 | 108.8° | 109.5° |
| C14 | O13 | C11 | 109.0° | 117.0° |
| O13 | C14 | H17 | 108.8° | 109.5° |
| O13 | C14 | H18 | 108.8° | 109.5° |
| CE | NZ | C11 | 113.3° | 120.0° |
| NZ | CE | CD | 102.8° | 109.4° |
| NZ | CE | H14 | 111.1° | 109.5° |
| NZ | CE | H15 | 111.1° | 109.5° |
| CE | NZ | H16 | 123.3° | 120.0° |
| NZ | C11 | O13 | 128.3° | 120.0° |
| NZ | C11 | O12 | 113.6° | 120.0° |
| C11 | NZ | H16 | 123.4° | 120.0° |
| CE | CD | CG | 113.8° | 109.4° |
| CE | CD | H12 | 108.4° | 109.5° |
| CE | CD | H13 | 108.4° | 109.5° |
| CD | CE | H14 | 111.1° | 109.5° |
| CD | CE | H15 | 111.1° | 109.5° |
| O13 | C11 | O12 | 118.0° | 120.0° |
| CD | CG | CB | 108.8° | 109.4° |
| CD | CG | H10 | 109.6° | 109.5° |
| CD | CG | H11 | 109.6° | 109.5° |
| CG | CD | H12 | 108.4° | 109.5° |
| CG | CD | H13 | 108.4° | 109.5° |
| CG | CB | CA | 118.6° | 109.5° |
| CG | CB | H8 | 107.2° | 109.5° |
| CG | CB | H9 | 107.1° | 109.5° |
| CB | CG | H10 | 109.6° | 109.5° |
| CB | CG | H11 | 109.6° | 109.5° |
| O | C | CA | 125.0° | 120.0° |
| O | C | OXT | 117.4° | 120.0° |
| CB | CA | C | 117.6° | 109.5° |
| CB | CA | N | 111.3° | 109.5° |
| CB | CA | H4 | 106.6° | 109.5° |
| CA | CB | H8 | 107.1° | 109.4° |
| CA | CB | H9 | 107.2° | 109.5° |
| CA | C | OXT | 117.6° | 120.0° |
| C | CA | N | 107.2° | 109.5° |
| C | CA | H4 | 106.4° | 109.5° |
| C | OXT | HXT | 109.5° | 117.0° |
| N | CA | H4 | 107.3° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.4° | 111.0° |
| H | N | H2 | 109.5° | 111.0° |
| H8 | CB | H9 | 109.4° | 109.5° |
| H10 | CG | H11 | 109.5° | 109.5° |
| H12 | CD | H13 | 109.5° | 109.5° |
| H14 | CE | H15 | 109.4° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C17 | H21 | 180.0° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 179.6° |
| C22 | C21 | C17 | N18 | 179.4° | 179.6° |
| C22 | C21 | C17 | C16 | 1.8° | 0.3° |
| C21 | C22 | C23 | C15 | 2.9° | 0.1° |
| C21 | C22 | C23 | H23 | 177.1° | 180.0° |
| C17 | C21 | C22 | C23 | 0.4° | 0.3° |
| C21 | C17 | N18 | C16 | 177.3° | 179.9° |
| C21 | C17 | N18 | N19 | 177.9° | 0.1° |
| C21 | C17 | C16 | C15 | 1.6° | 0.0° |
| C17 | C21 | C22 | H22 | 179.6° | 180.0° |
| C21 | C17 | C16 | H19 | 178.5° | 180.0° |
| C22 | C23 | C15 | H23 | 180.0° | 179.9° |
| C22 | C23 | C15 | C16 | 3.0° | 0.2° |
| C22 | C23 | C15 | C14 | 179.5° | 180.0° |
| C23 | C22 | C21 | H21 | 179.6° | 179.9° |
| C17 | N18 | N19 | N20 | 119.8° | 171.3° |
| N18 | C17 | C16 | C15 | 178.7° | 179.9° |
| N18 | C17 | C21 | H21 | 0.6° | 0.1° |
| N18 | C17 | C16 | H19 | 1.4° | 0.1° |
| N19 | N18 | C17 | C16 | 0.6° | 180.0° |
| C17 | C16 | C15 | C23 | 0.9° | 0.2° |
| C17 | C16 | C15 | H19 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 177.7° | 180.0° |
| C16 | C17 | C21 | H21 | 178.2° | 180.0° |
| C23 | C15 | C16 | C14 | 176.8° | 179.8° |
| C23 | C15 | C14 | O13 | 156.8° | 90.2° |
| C15 | C23 | C22 | H22 | 177.1° | 179.7° |
| C23 | C15 | C14 | H17 | 36.4° | 29.7° |
| C23 | C15 | C14 | H18 | 82.9° | 149.8° |
| C23 | C15 | C16 | H19 | 179.1° | 179.7° |
| C16 | C15 | C14 | O13 | 26.2° | 90.0° |
| C16 | C15 | C14 | H17 | 146.6° | 150.0° |
| C16 | C15 | C14 | H18 | 94.1° | 30.0° |
| C16 | C15 | C23 | H23 | 177.0° | 179.7° |
| C15 | C14 | O13 | H17 | 120.4° | 120.0° |
| C15 | C14 | O13 | H18 | 120.4° | 120.0° |
| C15 | C14 | O13 | C11 | 92.7° | 180.0° |
| C15 | C14 | H17 | H18 | 118.8° | 120.0° |
| C14 | C15 | C16 | H19 | 2.3° | 0.0° |
| C14 | C15 | C23 | H23 | 0.5° | 0.0° |
| C14 | O13 | C11 | NZ | 107.3° | 180.0° |
| C14 | O13 | C11 | O12 | 70.0° | 0.0° |
| O13 | C14 | H17 | H18 | 118.8° | 120.0° |
| CE | NZ | C11 | H16 | 180.0° | 179.9° |
| NZ | CE | CD | H14 | 119.0° | 120.0° |
| NZ | CE | CD | H15 | 119.0° | 120.0° |
| CE | NZ | C11 | O13 | 169.6° | 180.0° |
| CE | NZ | C11 | O12 | 13.0° | 0.0° |
| NZ | CE | CD | CG | 145.0° | 180.0° |
| NZ | CE | CD | H12 | 94.3° | 60.0° |
| NZ | CE | CD | H13 | 24.4° | 60.0° |
| NZ | CE | H14 | H15 | 123.1° | 120.0° |
| C11 | NZ | CE | CD | 86.9° | 180.0° |
| NZ | C11 | O13 | O12 | 177.3° | 180.0° |
| C11 | NZ | CE | H14 | 154.1° | 60.0° |
| C11 | NZ | CE | H15 | 32.0° | 60.0° |
| CE | CD | CG | H12 | 120.6° | 120.0° |
| CE | CD | CG | H13 | 120.6° | 120.0° |
| CE | CD | CG | CB | 175.5° | 180.0° |
| CE | CD | CG | H10 | 55.6° | 60.0° |
| CE | CD | CG | H11 | 64.6° | 60.0° |
| CE | CD | H12 | H13 | 118.0° | 120.0° |
| CD | CE | H14 | H15 | 123.1° | 120.0° |
| CD | CE | NZ | H16 | 93.0° | 0.1° |
| O13 | C11 | NZ | H16 | 10.4° | 0.0° |
| C11 | O13 | C14 | H17 | 27.7° | 60.0° |
| C11 | O13 | C14 | H18 | 147.0° | 60.0° |
| O12 | C11 | NZ | H16 | 167.0° | 179.9° |
| CD | CG | CB | H10 | 119.9° | 120.0° |
| CD | CG | CB | H11 | 119.9° | 120.0° |
| CD | CG | CB | CA | 82.4° | 180.0° |
| CD | CG | CB | H8 | 156.3° | 60.0° |
| CD | CG | CB | H9 | 38.9° | 60.0° |
| CD | CG | H10 | H11 | 120.3° | 120.0° |
| CG | CD | H12 | H13 | 118.0° | 120.0° |
| CG | CD | CE | H14 | 26.0° | 60.0° |
| CG | CD | CE | H15 | 96.0° | 60.0° |
| CG | CB | CA | H8 | 121.3° | 120.0° |
| CG | CB | CA | H9 | 121.3° | 120.0° |
| CG | CB | CA | C | 80.6° | 175.0° |
| CG | CB | CA | N | 155.3° | 65.0° |
| CG | CB | CA | H4 | 38.6° | 55.0° |
| CG | CB | H8 | H9 | 115.8° | 120.0° |
| CB | CG | H10 | H11 | 120.3° | 120.0° |
| CB | CG | CD | H12 | 63.8° | 60.0° |
| CB | CG | CD | H13 | 54.9° | 60.0° |
| O | C | CA | CB | 14.5° | 100.0° |
| O | C | CA | OXT | 179.1° | 180.0° |
| O | C | CA | N | 140.6° | 20.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| O | C | CA | H4 | 104.8° | 140.0° |
| CB | CA | C | N | 126.1° | 120.0° |
| CB | CA | C | H4 | 119.3° | 120.0° |
| CB | CA | C | OXT | 166.4° | 80.0° |
| CB | CA | N | H4 | 116.2° | 120.0° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 64.0° |
| CA | CB | H8 | H9 | 115.9° | 120.0° |
| CA | CB | CG | H10 | 37.5° | 60.0° |
| CA | CB | CG | H11 | 157.7° | 60.0° |
| C | CA | N | H4 | 114.0° | 120.0° |
| CA | C | OXT | HXT | 179.2° | 179.9° |
| C | CA | N | H | 50.2° | 60.0° |
| C | CA | N | H2 | 69.8° | 176.0° |
| C | CA | CB | H8 | 40.7° | 65.0° |
| C | CA | CB | H9 | 158.1° | 55.0° |
| OXT | C | CA | N | 40.2° | 160.0° |
| OXT | C | CA | H4 | 74.3° | 40.1° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | H8 | 83.4° | 55.0° |
| N | CA | CB | H9 | 34.0° | 175.0° |
| H21 | C21 | C22 | H22 | 0.4° | 0.3° |
| H22 | C22 | C23 | H23 | 2.9° | 0.4° |
| H4 | CA | N | H | 63.8° | 180.0° |
| H4 | CA | N | H2 | 176.2° | 56.0° |
| H4 | CA | CB | H8 | 159.9° | 175.0° |
| H4 | CA | CB | H9 | 82.7° | 65.0° |
| H8 | CB | CG | H10 | 83.8° | 180.0° |
| H8 | CB | CG | H11 | 36.4° | 60.0° |
| H9 | CB | CG | H10 | 158.9° | 60.0° |
| H9 | CB | CG | H11 | 80.9° | NaN° |
| H10 | CG | CD | H12 | 176.3° | 180.0° |
| H10 | CG | CD | H13 | 65.0° | 60.0° |
| H11 | CG | CD | H12 | 56.1° | 60.0° |
| H11 | CG | CD | H13 | 174.8° | 180.0° |
| H12 | CD | CE | H14 | 146.7° | 180.0° |
| H12 | CD | CE | H15 | 24.6° | 60.0° |
| H13 | CD | CE | H14 | 94.6° | 60.0° |
| H13 | CD | CE | H15 | 143.3° | 180.0° |
| H14 | CE | NZ | H16 | 25.9° | 119.9° |
| H15 | CE | NZ | H16 | 148.0° | 120.0° |
