9TX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C17 | sing | 1.40Å | 1.37Å | Aromatic |
| C22 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.43Å | 1.43Å | |
| C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | trip | 1.17Å | 1.17Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | O13 | sing | 1.45Å | 1.42Å | |
| NZ | C11 | sing | 1.35Å | 1.45Å | |
| NZ | CE | sing | 1.47Å | 1.45Å | |
| O13 | C11 | sing | 1.35Å | 1.39Å | |
| C11 | O12 | doub | 1.22Å | 1.23Å | |
| CE | CD | sing | 1.53Å | 1.54Å | |
| CD | CG | sing | 1.53Å | 1.54Å | |
| CG | CB | sing | 1.53Å | 1.55Å | |
| O | C | doub | 1.21Å | 1.37Å | |
| C | CA | sing | 1.51Å | 1.55Å | |
| C | OXT | sing | 1.34Å | 1.36Å | |
| CB | CA | sing | 1.53Å | 1.55Å | |
| CA | N | sing | 1.47Å | 1.45Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CG | HG3 | sing | 1.09Å | 1.10Å | |
| CD | HD2 | sing | 1.09Å | 1.10Å | |
| CD | HD3 | sing | 1.09Å | 1.10Å | |
| CE | HE2 | sing | 1.09Å | 1.10Å | |
| CE | HE3 | sing | 1.09Å | 1.10Å | |
| NZ | HZ | sing | 0.97Å | 1.00Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.05Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 119.7° | 120.1° |
| C21 | C20 | C17 | 120.6° | 119.8° |
| C21 | C20 | H201 | 119.7° | 120.0° |
| C20 | C21 | H211 | 120.2° | 120.0° |
| C21 | C22 | C15 | 120.5° | 120.3° |
| C22 | C21 | H211 | 120.1° | 119.9° |
| C21 | C22 | H221 | 119.8° | 119.8° |
| C20 | C17 | C18 | 117.8° | 120.1° |
| C20 | C17 | C16 | 119.4° | 119.7° |
| C17 | C20 | H201 | 119.7° | 120.1° |
| C22 | C15 | C16 | 119.5° | 120.1° |
| C22 | C15 | C14 | 118.1° | 119.9° |
| C15 | C22 | H221 | 119.8° | 119.9° |
| C18 | C17 | C16 | 122.7° | 120.1° |
| C17 | C18 | C19 | 176.1° | 180.0° |
| C17 | C16 | C15 | 120.3° | 119.9° |
| C17 | C16 | H161 | 119.8° | 120.1° |
| C18 | C19 | H191 | 180.0° | 180.0° |
| C16 | C15 | C14 | 122.4° | 120.0° |
| C15 | C16 | H161 | 119.8° | 120.0° |
| C15 | C14 | O13 | 109.8° | 109.4° |
| C15 | C14 | H142 | 109.4° | 109.5° |
| C15 | C14 | H141 | 109.4° | 109.5° |
| C14 | O13 | C11 | 112.6° | 117.0° |
| O13 | C14 | H142 | 109.4° | 109.4° |
| O13 | C14 | H141 | 109.4° | 109.4° |
| C11 | NZ | CE | 120.3° | 120.0° |
| NZ | C11 | O13 | 121.1° | 120.1° |
| NZ | C11 | O12 | 118.3° | 120.0° |
| C11 | NZ | HZ | 119.8° | 119.9° |
| NZ | CE | CD | 112.2° | 109.5° |
| NZ | CE | HE2 | 108.8° | 109.5° |
| NZ | CE | HE3 | 108.8° | 109.4° |
| CE | NZ | HZ | 119.8° | 120.1° |
| O13 | C11 | O12 | 120.6° | 119.9° |
| CE | CD | CG | 110.9° | 109.5° |
| CE | CD | HD2 | 109.1° | 109.5° |
| CE | CD | HD3 | 109.1° | 109.5° |
| CD | CE | HE2 | 108.8° | 109.5° |
| CD | CE | HE3 | 108.8° | 109.5° |
| CD | CG | CB | 115.6° | 109.5° |
| CD | CG | HG2 | 107.9° | 109.5° |
| CD | CG | HG3 | 107.9° | 109.5° |
| CG | CD | HD2 | 109.1° | 109.5° |
| CG | CD | HD3 | 109.1° | 109.4° |
| CG | CB | CA | 113.5° | 109.5° |
| CG | CB | HB2 | 108.5° | 109.5° |
| CG | CB | HB3 | 108.5° | 109.4° |
| CB | CG | HG2 | 107.9° | 109.5° |
| CB | CG | HG3 | 107.9° | 109.4° |
| O | C | CA | 121.9° | 120.0° |
| O | C | OXT | 118.9° | 120.1° |
| CA | C | OXT | 119.2° | 120.0° |
| C | CA | CB | 115.2° | 109.5° |
| C | CA | N | 107.4° | 109.5° |
| C | CA | HA | 107.5° | 109.5° |
| C | OXT | HXT | 109.5° | 117.0° |
| CB | CA | N | 110.1° | 109.4° |
| CB | CA | HA | 107.6° | 109.5° |
| CA | CB | HB2 | 108.5° | 109.5° |
| CA | CB | HB3 | 108.5° | 109.5° |
| N | CA | HA | 108.8° | 109.4° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | N | H | 109.5° | 111.1° |
| H2 | N | H | 109.4° | 111.0° |
| HB2 | CB | HB3 | 109.4° | 109.5° |
| HG2 | CG | HG3 | 109.4° | 109.5° |
| HD2 | CD | HD3 | 109.5° | 109.5° |
| HE2 | CE | HE3 | 109.4° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H211 | 180.0° | 179.2° |
| C21 | C20 | C17 | H201 | 180.0° | 179.5° |
| C20 | C21 | C22 | C15 | 0.3° | 0.5° |
| C21 | C20 | C17 | C18 | 179.7° | 179.5° |
| C21 | C20 | C17 | C16 | 0.2° | 0.5° |
| C20 | C21 | C22 | H221 | 179.7° | 179.5° |
| C22 | C21 | C20 | C17 | 0.1° | 0.8° |
| C21 | C22 | C15 | H221 | 180.0° | 179.9° |
| C21 | C22 | C15 | C16 | 0.6° | 0.1° |
| C21 | C22 | C15 | C14 | 179.8° | 179.7° |
| C22 | C21 | C20 | H201 | 179.9° | 179.7° |
| C20 | C17 | C18 | C16 | 180.0° | 180.0° |
| C20 | C17 | C18 | C19 | 4.1° | 132.4° |
| C20 | C17 | C16 | C15 | 0.6° | 0.0° |
| C17 | C20 | C21 | H211 | 179.9° | 180.0° |
| C20 | C17 | C16 | H161 | 179.4° | 180.0° |
| C22 | C15 | C16 | C17 | 0.7° | 0.3° |
| C22 | C15 | C16 | C14 | 179.2° | 179.7° |
| C22 | C15 | C14 | O13 | 157.9° | 90.3° |
| C15 | C22 | C21 | H211 | 179.8° | 179.7° |
| C22 | C15 | C14 | H142 | 37.8° | 29.6° |
| C22 | C15 | C14 | H141 | 82.1° | 149.7° |
| C22 | C15 | C16 | H161 | 179.3° | 179.7° |
| C18 | C17 | C16 | C15 | 179.4° | 180.0° |
| C18 | C17 | C20 | H201 | 0.3° | 0.1° |
| C18 | C17 | C16 | H161 | 0.6° | 0.0° |
| C17 | C18 | C19 | H191 | 79.9° | 179.7° |
| C16 | C17 | C18 | C19 | 175.9° | 47.7° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 179.9° | 179.9° |
| C16 | C17 | C20 | H201 | 179.8° | 179.9° |
| C16 | C15 | C14 | O13 | 22.9° | 90.0° |
| C16 | C15 | C22 | H221 | 179.4° | 180.0° |
| C16 | C15 | C14 | H142 | 143.0° | 150.0° |
| C16 | C15 | C14 | H141 | 97.1° | 29.9° |
| C15 | C14 | O13 | H142 | 120.0° | 120.0° |
| C15 | C14 | O13 | H141 | 120.1° | 119.9° |
| C15 | C14 | O13 | C11 | 102.4° | 180.0° |
| C14 | C15 | C22 | H221 | 0.2° | 0.3° |
| C15 | C14 | H142 | H141 | 119.9° | 120.1° |
| C14 | C15 | C16 | H161 | 0.1° | 0.0° |
| C14 | O13 | C11 | NZ | 109.6° | 180.0° |
| C14 | O13 | C11 | O12 | 70.8° | 0.0° |
| O13 | C14 | H142 | H141 | 119.8° | 120.0° |
| C11 | NZ | CE | HZ | 180.0° | 180.0° |
| NZ | C11 | O13 | O12 | 179.6° | 180.0° |
| C11 | NZ | CE | CD | 95.6° | 180.0° |
| C11 | NZ | CE | HE2 | 144.0° | 60.0° |
| C11 | NZ | CE | HE3 | 24.8° | 60.0° |
| CE | NZ | C11 | O13 | 168.1° | 180.0° |
| CE | NZ | C11 | O12 | 11.6° | 0.0° |
| NZ | CE | CD | HE2 | 120.4° | 120.0° |
| NZ | CE | CD | HE3 | 120.4° | 120.0° |
| NZ | CE | CD | CG | 149.8° | 180.0° |
| NZ | CE | CD | HD2 | 90.0° | 60.0° |
| NZ | CE | CD | HD3 | 29.6° | 60.0° |
| NZ | CE | HE2 | HE3 | 118.8° | 120.0° |
| O13 | C11 | NZ | HZ | 11.9° | 0.0° |
| C11 | O13 | C14 | H142 | 17.7° | 60.0° |
| C11 | O13 | C14 | H141 | 137.6° | 60.0° |
| O12 | C11 | NZ | HZ | 168.4° | 180.0° |
| CE | CD | CG | HD2 | 120.2° | 120.0° |
| CE | CD | CG | HD3 | 120.2° | 120.0° |
| CE | CD | CG | CB | 166.0° | 180.0° |
| CE | CD | CG | HG2 | 45.0° | 60.0° |
| CE | CD | CG | HG3 | 73.1° | 60.0° |
| CE | CD | HD2 | HD3 | 119.4° | 120.0° |
| CD | CE | HE2 | HE3 | 118.7° | 120.0° |
| CD | CE | NZ | HZ | 84.4° | 0.0° |
| CD | CG | CB | HG2 | 120.9° | 120.0° |
| CD | CG | CB | HG3 | 120.9° | 120.0° |
| CD | CG | CB | CA | 69.5° | 180.0° |
| CD | CG | CB | HB2 | 169.9° | 60.0° |
| CD | CG | CB | HB3 | 51.1° | 60.0° |
| CD | CG | HG2 | HG3 | 117.2° | 120.0° |
| CG | CD | HD2 | HD3 | 119.3° | 119.9° |
| CG | CD | CE | HE2 | 29.4° | 60.0° |
| CG | CD | CE | HE3 | 89.7° | 60.0° |
| CG | CB | CA | C | 105.0° | 175.0° |
| CG | CB | CA | HB2 | 120.6° | 120.0° |
| CG | CB | CA | HB3 | 120.6° | 120.0° |
| CG | CB | CA | N | 133.5° | 65.0° |
| CG | CB | CA | HA | 15.0° | 54.9° |
| CG | CB | HB2 | HB3 | 118.2° | 120.0° |
| CB | CG | HG2 | HG3 | 117.2° | 120.0° |
| CB | CG | CD | HD2 | 73.8° | 60.0° |
| CB | CG | CD | HD3 | 45.7° | 60.0° |
| O | C | CA | OXT | 179.6° | 180.0° |
| O | C | CA | CB | 17.9° | 100.0° |
| O | C | CA | N | 141.0° | 20.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| O | C | CA | HA | 102.0° | 140.0° |
| C | CA | CB | N | 121.6° | 120.0° |
| C | CA | CB | HA | 119.9° | 120.0° |
| C | CA | N | HA | 116.1° | 120.0° |
| CA | C | OXT | HXT | 179.7° | 180.0° |
| C | CA | N | H2 | 180.0° | 60.0° |
| C | CA | N | H | 60.0° | 176.0° |
| C | CA | CB | HB2 | 15.7° | 65.0° |
| C | CA | CB | HB3 | 134.4° | 55.0° |
| OXT | C | CA | CB | 162.4° | 80.0° |
| OXT | C | CA | N | 39.4° | 160.0° |
| OXT | C | CA | HA | 77.6° | 40.0° |
| CB | CA | N | HA | 117.7° | 119.9° |
| CB | CA | N | H2 | 53.9° | 60.0° |
| CB | CA | N | H | 173.8° | 64.0° |
| CA | CB | HB2 | HB3 | 118.2° | 120.0° |
| CA | CB | CG | HG2 | 51.4° | 60.0° |
| CA | CB | CG | HG3 | 169.6° | 60.0° |
| CA | N | H2 | H | 120.0° | 124.0° |
| N | CA | CB | HB2 | 105.9° | 55.0° |
| N | CA | CB | HB3 | 12.8° | 175.0° |
| H201 | C20 | C21 | H211 | 0.1° | 0.5° |
| H211 | C21 | C22 | H221 | 0.3° | 0.2° |
| HA | CA | N | H2 | 63.9° | 180.0° |
| HA | CA | N | H | 56.1° | 56.0° |
| HA | CA | CB | HB2 | 135.6° | 175.0° |
| HA | CA | CB | HB3 | 105.7° | 65.0° |
| HB2 | CB | CG | HG2 | 69.2° | 180.0° |
| HB2 | CB | CG | HG3 | 49.0° | 60.0° |
| HB3 | CB | CG | HG2 | 172.0° | 60.0° |
| HB3 | CB | CG | HG3 | 69.8° | 180.0° |
| HG2 | CG | CD | HD2 | 165.3° | 180.0° |
| HG2 | CG | CD | HD3 | 75.2° | 60.0° |
| HG3 | CG | CD | HD2 | 47.1° | 60.0° |
| HG3 | CG | CD | HD3 | 166.6° | 180.0° |
| HD2 | CD | CE | HE2 | 149.6° | 180.0° |
| HD2 | CD | CE | HE3 | 30.5° | 60.0° |
| HD3 | CD | CE | HE2 | 90.8° | 60.0° |
| HD3 | CD | CE | HE3 | 150.0° | 180.0° |
| HE2 | CE | NZ | HZ | 36.0° | 120.0° |
| HE3 | CE | NZ | HZ | 155.2° | 120.0° |
