9UC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | N19 | doub | 1.22Å | 1.22Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N19 | C18 | sing | 1.48Å | 1.46Å | |
| N19 | O20 | sing | 1.22Å | 1.22Å | |
| C23 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | O13 | sing | 1.45Å | 1.43Å | |
| NZ | CE | sing | 1.46Å | 1.47Å | |
| NZ | C11 | sing | 1.35Å | 1.47Å | |
| O13 | C11 | sing | 1.35Å | 1.43Å | |
| CE | CD | sing | 1.53Å | 1.54Å | |
| C11 | O12 | doub | 1.21Å | 1.23Å | |
| CD | CG | sing | 1.53Å | 1.53Å | |
| CG | CB | sing | 1.53Å | 1.54Å | |
| 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 | 1.54Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| 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 | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| NZ | HZ | sing | 0.97Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | N19 | C18 | 119.5° | 120.0° |
| O21 | N19 | O20 | 120.7° | 120.0° |
| C23 | C22 | C18 | 120.1° | 120.0° |
| C22 | C23 | C15 | 119.9° | 120.0° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| C22 | C23 | H23 | 120.1° | 120.0° |
| C22 | C18 | N19 | 120.1° | 120.0° |
| C22 | C18 | C17 | 120.3° | 120.0° |
| C18 | C22 | H22 | 120.0° | 120.0° |
| C18 | N19 | O20 | 119.7° | 120.0° |
| N19 | C18 | C17 | 119.7° | 120.0° |
| C23 | C15 | C14 | 120.1° | 120.0° |
| C23 | C15 | C16 | 120.0° | 120.0° |
| C15 | C23 | H23 | 120.0° | 120.0° |
| C18 | C17 | C16 | 119.7° | 120.0° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C15 | C14 | O13 | 106.9° | 109.5° |
| C15 | C14 | H14 | 110.1° | 109.5° |
| C15 | C14 | H15 | 110.1° | 109.5° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C15 | C16 | H16 | 120.0° | 119.9° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C17 | C16 | H16 | 120.0° | 120.1° |
| C14 | O13 | C11 | 113.1° | 117.0° |
| O13 | C14 | H14 | 110.1° | 109.4° |
| O13 | C14 | H15 | 110.1° | 109.5° |
| CE | NZ | C11 | 118.8° | 120.0° |
| NZ | CE | CD | 108.9° | 109.4° |
| NZ | CE | HE2 | 109.6° | 109.5° |
| NZ | CE | HE3 | 109.6° | 109.5° |
| CE | NZ | HZ | 120.6° | 120.0° |
| NZ | C11 | O13 | 119.7° | 120.0° |
| NZ | C11 | O12 | 120.2° | 120.0° |
| C11 | NZ | HZ | 120.6° | 120.0° |
| O13 | C11 | O12 | 120.0° | 120.0° |
| CE | CD | CG | 111.0° | 109.4° |
| CE | CD | HD2 | 109.1° | 109.4° |
| CE | CD | HD3 | 109.1° | 109.4° |
| CD | CE | HE2 | 109.6° | 109.4° |
| CD | CE | HE3 | 109.6° | 109.4° |
| CD | CG | CB | 113.6° | 109.4° |
| CD | CG | HG2 | 108.4° | 109.5° |
| CD | CG | HG3 | 108.4° | 109.4° |
| CG | CD | HD2 | 109.1° | 109.5° |
| CG | CD | HD3 | 109.1° | 109.5° |
| CG | CB | CA | 110.7° | 109.5° |
| CG | CB | HB2 | 109.2° | 109.5° |
| CG | CB | HB3 | 109.1° | 109.5° |
| CB | CG | HG2 | 108.4° | 109.5° |
| CB | CG | HG3 | 108.4° | 109.5° |
| O | C | CA | 121.9° | 120.0° |
| O | C | OXT | 117.0° | 120.0° |
| CA | C | OXT | 121.1° | 120.0° |
| C | CA | CB | 111.8° | 109.5° |
| C | CA | N | 112.0° | 109.5° |
| C | CA | HA | 107.6° | 109.4° |
| C | OXT | HXT | 109.5° | 117.0° |
| CB | CA | N | 109.1° | 109.5° |
| CB | CA | HA | 107.7° | 109.4° |
| CA | CB | HB2 | 109.2° | 109.4° |
| CA | CB | HB3 | 109.2° | 109.5° |
| N | CA | HA | 108.5° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| HB2 | CB | HB3 | 109.5° | 109.4° |
| HG2 | CG | HG3 | 109.5° | 109.5° |
| HD2 | CD | HD3 | 109.5° | 109.5° |
| HE2 | CE | HE3 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| H | N | H2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | N19 | C18 | C22 | 1.6° | 180.0° |
| O21 | N19 | C18 | O20 | 179.2° | 179.9° |
| O21 | N19 | C18 | C17 | 178.0° | 0.2° |
| C23 | C22 | C18 | H22 | 180.0° | 180.0° |
| C23 | C22 | C18 | N19 | 179.8° | 180.0° |
| C22 | C23 | C15 | H23 | 180.0° | 179.9° |
| C23 | C22 | C18 | C17 | 0.3° | 0.3° |
| C22 | C23 | C15 | C14 | 179.8° | 180.0° |
| C22 | C23 | C15 | C16 | 0.2° | 0.2° |
| C22 | C18 | N19 | C17 | 179.5° | 179.8° |
| C22 | C18 | N19 | O20 | 179.2° | 0.1° |
| C18 | C22 | C23 | C15 | 0.1° | 0.1° |
| C22 | C18 | C17 | C16 | 0.4° | 0.3° |
| C22 | C18 | C17 | H17 | 179.6° | 179.7° |
| C18 | C22 | C23 | H23 | 180.0° | 180.0° |
| N19 | C18 | C17 | C16 | 179.9° | 180.0° |
| N19 | C18 | C17 | H17 | 0.1° | 0.0° |
| N19 | C18 | C22 | H22 | 0.2° | 0.0° |
| O20 | N19 | C18 | C17 | 1.2° | 179.7° |
| C23 | C15 | C14 | C16 | 179.6° | 179.8° |
| C23 | C15 | C16 | C17 | 0.1° | 0.2° |
| C23 | C15 | C14 | O13 | 162.3° | 90.2° |
| C15 | C23 | C22 | H22 | 180.0° | 179.9° |
| C23 | C15 | C14 | H14 | 42.7° | 29.8° |
| C23 | C15 | C14 | H15 | 78.1° | 149.7° |
| C23 | C15 | C16 | H16 | 179.9° | 179.8° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C17 | C18 | C22 | H22 | 179.7° | 179.7° |
| C18 | C17 | C16 | H16 | 179.8° | 180.0° |
| C14 | C15 | C16 | C17 | 179.7° | 180.0° |
| C15 | C14 | O13 | H14 | 119.6° | 120.0° |
| C15 | C14 | O13 | H15 | 119.6° | 120.1° |
| C15 | C14 | O13 | C11 | 88.4° | 180.0° |
| C15 | C14 | H14 | H15 | 121.2° | 120.0° |
| C14 | C15 | C16 | H16 | 0.3° | 0.1° |
| C14 | C15 | C23 | H23 | 0.2° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C14 | O13 | 17.3° | 90.0° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C16 | C15 | C14 | H14 | 136.9° | 150.1° |
| C16 | C15 | C14 | H15 | 102.3° | 30.1° |
| C16 | C15 | C23 | H23 | 179.8° | 179.7° |
| C14 | O13 | C11 | NZ | 87.0° | 180.0° |
| C14 | O13 | C11 | O12 | 92.1° | 0.1° |
| O13 | C14 | H14 | H15 | 121.2° | 120.0° |
| CE | NZ | C11 | HZ | 180.0° | 180.0° |
| CE | NZ | C11 | O13 | 177.6° | 180.0° |
| NZ | CE | CD | HE2 | 119.9° | 120.0° |
| NZ | CE | CD | HE3 | 119.9° | 120.0° |
| CE | NZ | C11 | O12 | 3.3° | 0.1° |
| NZ | CE | CD | CG | 126.7° | 180.0° |
| NZ | CE | CD | HD2 | 113.1° | 60.0° |
| NZ | CE | CD | HD3 | 6.4° | 60.0° |
| NZ | CE | HE2 | HE3 | 120.2° | 120.1° |
| NZ | C11 | O13 | O12 | 179.1° | 179.9° |
| C11 | NZ | CE | CD | 71.8° | 180.0° |
| C11 | NZ | CE | HE2 | 168.3° | 60.0° |
| C11 | NZ | CE | HE3 | 48.1° | 60.1° |
| C11 | O13 | C14 | H14 | 31.2° | 60.0° |
| C11 | O13 | C14 | H15 | 152.0° | 59.9° |
| O13 | C11 | NZ | HZ | 2.4° | 0.0° |
| CE | CD | CG | HD2 | 120.2° | 120.0° |
| CE | CD | CG | HD3 | 120.2° | 119.9° |
| CE | CD | CG | CB | 164.6° | 180.0° |
| CE | CD | CG | HG2 | 44.0° | 60.0° |
| CE | CD | CG | HG3 | 74.8° | 60.0° |
| CE | CD | HD2 | HD3 | 119.3° | 120.0° |
| CD | CE | HE2 | HE3 | 120.3° | 120.0° |
| CD | CE | NZ | HZ | 108.2° | 0.0° |
| O12 | C11 | NZ | HZ | 176.7° | 180.0° |
| CD | CG | CB | HG2 | 120.6° | 120.0° |
| CD | CG | CB | HG3 | 120.6° | 119.9° |
| CD | CG | CB | CA | 152.1° | 180.0° |
| CD | CG | CB | HB2 | 87.7° | 60.0° |
| CD | CG | CB | HB3 | 31.9° | 60.0° |
| CD | CG | HG2 | HG3 | 118.1° | 120.0° |
| CG | CD | HD2 | HD3 | 119.3° | 120.1° |
| CG | CD | CE | HE2 | 6.8° | 60.0° |
| CG | CD | CE | HE3 | 113.4° | 60.0° |
| CG | CB | CA | C | 58.4° | 175.0° |
| CG | CB | CA | HB2 | 120.2° | 120.0° |
| CG | CB | CA | HB3 | 120.2° | 120.0° |
| CG | CB | CA | N | 177.2° | 65.0° |
| CG | CB | CA | HA | 59.6° | 55.0° |
| CG | CB | HB2 | HB3 | 119.4° | 120.1° |
| CB | CG | HG2 | HG3 | 118.1° | 120.0° |
| CB | CG | CD | HD2 | 75.1° | 60.0° |
| CB | CG | CD | HD3 | 44.4° | 60.1° |
| O | C | CA | OXT | 179.5° | 179.9° |
| O | C | CA | CB | 32.4° | 100.0° |
| O | C | CA | N | 155.2° | 20.0° |
| O | C | CA | HA | 85.6° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | CA | CB | N | 124.4° | 120.0° |
| C | CA | CB | HA | 118.0° | 120.0° |
| C | CA | N | HA | 118.6° | 120.0° |
| C | CA | CB | HB2 | 61.8° | 65.0° |
| C | CA | CB | HB3 | 178.5° | 55.0° |
| C | CA | N | H | 180.0° | 60.0° |
| C | CA | N | H2 | 60.0° | 176.0° |
| CA | C | OXT | HXT | 179.5° | 180.0° |
| OXT | C | CA | CB | 148.1° | 80.0° |
| OXT | C | CA | N | 25.3° | 160.0° |
| OXT | C | CA | HA | 93.8° | 40.0° |
| CB | CA | N | HA | 117.1° | 120.0° |
| CA | CB | HB2 | HB3 | 119.5° | 119.9° |
| CA | CB | CG | HG2 | 31.5° | 60.0° |
| CA | CB | CG | HG3 | 87.3° | 60.0° |
| CB | CA | N | H | 55.7° | 60.1° |
| CB | CA | N | H2 | 175.7° | 63.9° |
| N | CA | CB | HB2 | 62.6° | 55.1° |
| N | CA | CB | HB3 | 57.1° | 175.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| H17 | C17 | C16 | H16 | 0.2° | 0.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.0° |
| HA | CA | CB | HB2 | 179.8° | 175.0° |
| HA | CA | CB | HB3 | 60.5° | 65.0° |
| HA | CA | N | H | 61.4° | 179.9° |
| HA | CA | N | H2 | 58.6° | 56.0° |
| HB2 | CB | CG | HG2 | 151.7° | 180.0° |
| HB2 | CB | CG | HG3 | 32.9° | 59.9° |
| HB3 | CB | CG | HG2 | 88.7° | 60.0° |
| HB3 | CB | CG | HG3 | 152.5° | 180.0° |
| HG2 | CG | CD | HD2 | 164.2° | 180.0° |
| HG2 | CG | CD | HD3 | 76.2° | 59.9° |
| HG3 | CG | CD | HD2 | 45.5° | 59.9° |
| HG3 | CG | CD | HD3 | 165.0° | 179.9° |
| HD2 | CD | CE | HE2 | 127.0° | 180.0° |
| HD2 | CD | CE | HE3 | 6.8° | 60.0° |
| HD3 | CD | CE | HE2 | 113.5° | 60.0° |
| HD3 | CD | CE | HE3 | 126.3° | 180.0° |
| HE2 | CE | NZ | HZ | 11.7° | 120.0° |
| HE3 | CE | NZ | HZ | 131.9° | 119.9° |
