9UF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N19 | C18 | sing | 1.39Å | 1.42Å | |
| C20 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.35Å | Aromatic |
| C21 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| N17 | C16 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.55Å | |
| C14 | O13 | sing | 1.45Å | 1.41Å | |
| O12 | C11 | doub | 1.22Å | 1.22Å | |
| C11 | O13 | sing | 1.35Å | 1.42Å | |
| C11 | NZ | sing | 1.35Å | 1.45Å | |
| NZ | CE | sing | 1.46Å | 1.44Å | |
| CE | CD | sing | 1.53Å | 1.54Å | |
| CD | CG | sing | 1.53Å | 1.54Å | |
| CG | CB | sing | 1.53Å | 1.53Å | |
| O | C | doub | 1.21Å | 1.36Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| C | CA | sing | 1.51Å | 1.55Å | |
| C | OXT | sing | 1.34Å | 1.36Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | 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 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | 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 | |
| N19 | H19 | sing | 0.97Å | 1.00Å | |
| N19 | H18 | 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) |
| N19 | C18 | C20 | 120.6° | 119.7° |
| N19 | C18 | N17 | 118.9° | 119.7° |
| C18 | N19 | H19 | 109.5° | 120.0° |
| C18 | N19 | H18 | 109.5° | 120.0° |
| C18 | C20 | C21 | 119.1° | 119.1° |
| C20 | C18 | N17 | 120.4° | 120.5° |
| C18 | C20 | H20 | 120.4° | 120.4° |
| C20 | C21 | C15 | 120.4° | 118.5° |
| C21 | C20 | H20 | 120.4° | 120.5° |
| C20 | C21 | H21 | 119.8° | 120.7° |
| C18 | N17 | C16 | 120.9° | 121.7° |
| C21 | C15 | C16 | 117.8° | 119.3° |
| C21 | C15 | C14 | 120.9° | 120.3° |
| C15 | C21 | H21 | 119.8° | 120.8° |
| N17 | C16 | C15 | 121.4° | 120.8° |
| N17 | C16 | H16 | 119.3° | 119.6° |
| C16 | C15 | C14 | 121.3° | 120.4° |
| C15 | C16 | H16 | 119.3° | 119.6° |
| C15 | C14 | O13 | 108.8° | 109.5° |
| C15 | C14 | H14 | 109.6° | 109.5° |
| C15 | C14 | H13 | 109.6° | 109.4° |
| C14 | O13 | C11 | 118.1° | 117.0° |
| O13 | C14 | H14 | 109.6° | 109.5° |
| O13 | C14 | H13 | 109.6° | 109.5° |
| O12 | C11 | O13 | 119.6° | 120.0° |
| O12 | C11 | NZ | 118.4° | 120.0° |
| O13 | C11 | NZ | 122.0° | 120.0° |
| C11 | NZ | CE | 116.7° | 120.0° |
| C11 | NZ | HZ | 121.6° | 120.0° |
| NZ | CE | CD | 114.3° | 109.5° |
| NZ | CE | HE2 | 108.2° | 109.5° |
| NZ | CE | HE3 | 108.3° | 109.4° |
| CE | NZ | HZ | 121.6° | 120.0° |
| CE | CD | CG | 115.5° | 109.4° |
| CE | CD | HD2 | 108.0° | 109.5° |
| CE | CD | HD3 | 108.0° | 109.5° |
| CD | CE | HE2 | 108.2° | 109.5° |
| CD | CE | HE3 | 108.2° | 109.5° |
| CD | CG | CB | 111.8° | 109.4° |
| CD | CG | HG2 | 108.9° | 109.5° |
| CD | CG | HG3 | 108.9° | 109.5° |
| CG | CD | HD2 | 108.0° | 109.5° |
| CG | CD | HD3 | 107.9° | 109.5° |
| CG | CB | CA | 109.5° | 109.5° |
| CG | CB | HB2 | 109.5° | 109.5° |
| CG | CB | HB3 | 109.5° | 109.5° |
| CB | CG | HG2 | 108.9° | 109.5° |
| CB | CG | HG3 | 108.9° | 109.4° |
| O | C | CA | 120.3° | 120.0° |
| O | C | OXT | 119.9° | 119.9° |
| CB | CA | C | 113.4° | 109.5° |
| CB | CA | N | 110.4° | 109.5° |
| CB | CA | HA | 107.4° | 109.5° |
| CA | CB | HB2 | 109.5° | 109.4° |
| CA | CB | HB3 | 109.5° | 109.5° |
| CA | C | OXT | 119.8° | 120.0° |
| C | CA | N | 109.9° | 109.5° |
| C | CA | HA | 107.3° | 109.4° |
| C | OXT | HXT | 109.5° | 117.0° |
| N | CA | HA | 108.3° | 109.4° |
| 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 | H13 | 109.5° | 109.4° |
| H | N | H2 | 109.4° | 111.0° |
| H19 | N19 | H18 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C18 | C20 | N17 | 179.1° | 179.2° |
| N19 | C18 | C20 | C21 | 179.9° | 180.0° |
| N19 | C18 | N17 | C16 | 179.8° | 179.7° |
| N19 | C18 | C20 | H20 | 0.1° | 0.9° |
| C18 | N19 | H19 | H18 | 120.0° | 179.9° |
| C18 | C20 | C21 | H20 | 180.0° | 179.1° |
| C18 | C20 | C21 | C15 | 0.4° | 0.6° |
| C20 | C18 | N17 | C16 | 0.7° | 0.6° |
| C18 | C20 | C21 | H21 | 179.6° | 179.6° |
| C20 | C18 | N19 | H19 | 179.1° | 0.1° |
| C20 | C18 | N19 | H18 | 60.9° | 180.0° |
| C21 | C20 | C18 | N17 | 0.8° | 0.8° |
| C20 | C21 | C15 | H21 | 180.0° | 179.9° |
| C20 | C21 | C15 | C16 | 0.1° | 0.1° |
| C20 | C21 | C15 | C14 | 179.5° | 179.7° |
| C18 | N17 | C16 | C15 | 0.2° | 0.0° |
| N17 | C18 | C20 | H20 | 179.2° | 179.9° |
| C18 | N17 | C16 | H16 | 179.8° | 180.0° |
| N17 | C18 | N19 | H19 | 0.0° | 179.2° |
| N17 | C18 | N19 | H18 | 120.0° | 0.8° |
| C21 | C15 | C16 | N17 | 0.2° | 0.2° |
| C21 | C15 | C16 | C14 | 179.4° | 179.8° |
| C21 | C15 | C14 | O13 | 152.7° | 90.3° |
| C15 | C21 | C20 | H20 | 179.6° | 179.7° |
| C21 | C15 | C14 | H14 | 32.8° | 29.8° |
| C21 | C15 | C14 | H13 | 87.5° | 149.7° |
| C21 | C15 | C16 | H16 | 179.8° | 179.8° |
| N17 | C16 | C15 | H16 | 180.0° | 180.0° |
| N17 | C16 | C15 | C14 | 179.6° | 180.0° |
| C16 | C15 | C14 | O13 | 26.8° | 90.0° |
| C16 | C15 | C21 | H21 | 179.9° | 179.9° |
| C16 | C15 | C14 | H14 | 146.6° | 150.0° |
| C16 | C15 | C14 | H13 | 93.1° | 30.0° |
| C15 | C14 | O13 | H14 | 119.9° | 120.1° |
| C15 | C14 | O13 | H13 | 119.9° | 120.0° |
| C15 | C14 | O13 | C11 | 98.8° | 180.0° |
| C14 | C15 | C21 | H21 | 0.5° | 0.2° |
| C15 | C14 | H14 | H13 | 120.3° | 119.9° |
| C14 | C15 | C16 | H16 | 0.3° | 0.0° |
| C14 | O13 | C11 | O12 | 48.1° | 0.0° |
| C14 | O13 | C11 | NZ | 133.7° | 180.0° |
| O13 | C14 | H14 | H13 | 120.3° | 120.0° |
| O12 | C11 | O13 | NZ | 178.2° | 180.0° |
| O12 | C11 | NZ | CE | 16.4° | 0.0° |
| O12 | C11 | NZ | HZ | 163.6° | 180.0° |
| O13 | C11 | NZ | CE | 161.8° | 180.0° |
| C11 | O13 | C14 | H14 | 21.0° | 60.0° |
| C11 | O13 | C14 | H13 | 141.2° | 60.0° |
| O13 | C11 | NZ | HZ | 18.2° | 0.0° |
| C11 | NZ | CE | HZ | 180.0° | 179.9° |
| C11 | NZ | CE | CD | 161.1° | 180.0° |
| C11 | NZ | CE | HE2 | 78.2° | 60.0° |
| C11 | NZ | CE | HE3 | 40.3° | 60.0° |
| NZ | CE | CD | HE2 | 120.7° | 120.1° |
| NZ | CE | CD | HE3 | 120.7° | 120.0° |
| NZ | CE | CD | CG | 78.4° | 180.0° |
| NZ | CE | CD | HD2 | 42.5° | 60.0° |
| NZ | CE | CD | HD3 | 160.7° | 60.0° |
| NZ | CE | HE2 | HE3 | 117.8° | 120.0° |
| CE | CD | CG | HD2 | 120.9° | 120.0° |
| CE | CD | CG | HD3 | 120.9° | 120.0° |
| CE | CD | CG | CB | 171.7° | 180.0° |
| CE | CD | CG | HG2 | 68.0° | 60.0° |
| CE | CD | CG | HG3 | 51.4° | 60.1° |
| CE | CD | HD2 | HD3 | 117.3° | 120.0° |
| CD | CE | HE2 | HE3 | 117.8° | 120.0° |
| CD | CE | NZ | HZ | 18.9° | 0.1° |
| CD | CG | CB | HG2 | 120.4° | 120.0° |
| CD | CG | CB | HG3 | 120.4° | 119.9° |
| CD | CG | CB | CA | 119.2° | 180.0° |
| CD | CG | CB | HB2 | 0.8° | 60.0° |
| CD | CG | CB | HB3 | 120.8° | 60.0° |
| CD | CG | HG2 | HG3 | 119.0° | 120.0° |
| CG | CD | HD2 | HD3 | 117.3° | 120.0° |
| CG | CD | CE | HE2 | 160.9° | 59.9° |
| CG | CD | CE | HE3 | 42.3° | 60.0° |
| CG | CB | CA | HB2 | 120.0° | 120.0° |
| CG | CB | CA | HB3 | 120.0° | 120.0° |
| CG | CB | CA | C | 153.2° | 175.0° |
| CG | CB | CA | N | 83.0° | 65.0° |
| CG | CB | CA | HA | 34.8° | 55.0° |
| CG | CB | HB2 | HB3 | 120.0° | 120.0° |
| CB | CG | HG2 | HG3 | 118.9° | 120.0° |
| CB | CG | CD | HD2 | 50.8° | 60.0° |
| CB | CG | CD | HD3 | 67.4° | 60.0° |
| O | C | CA | CB | 16.6° | 100.0° |
| O | C | CA | OXT | 179.5° | 180.0° |
| O | C | CA | N | 140.6° | 20.0° |
| O | C | CA | HA | 101.8° | 139.9° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| CB | CA | C | N | 124.1° | 120.0° |
| CB | CA | C | HA | 118.4° | 120.0° |
| CB | CA | C | OXT | 163.9° | 80.0° |
| CB | CA | N | HA | 117.2° | 120.0° |
| CA | CB | HB2 | HB3 | 120.0° | 120.0° |
| CA | CB | CG | HG2 | 120.4° | 60.0° |
| CA | CB | CG | HG3 | 1.1° | 60.0° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 63.9° |
| C | CA | N | HA | 117.0° | 119.9° |
| C | CA | CB | HB2 | 33.2° | 65.0° |
| C | CA | CB | HB3 | 86.8° | 54.9° |
| C | CA | N | H | 54.2° | 60.0° |
| C | CA | N | H2 | 65.8° | 176.0° |
| CA | C | OXT | HXT | 179.5° | 180.0° |
| OXT | C | CA | N | 39.9° | 160.0° |
| OXT | C | CA | HA | 77.7° | 40.1° |
| N | CA | CB | HB2 | 157.1° | 55.0° |
| N | CA | CB | HB3 | 37.0° | 175.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| H20 | C20 | C21 | H21 | 0.4° | 0.4° |
| HA | CA | CB | HB2 | 85.1° | 175.0° |
| HA | CA | CB | HB3 | 154.8° | 65.0° |
| HA | CA | N | H | 62.8° | 180.0° |
| HA | CA | N | H2 | 177.2° | 56.1° |
| HB2 | CB | CG | HG2 | 119.6° | 180.0° |
| HB2 | CB | CG | HG3 | 121.1° | 60.0° |
| HB3 | CB | CG | HG2 | 0.4° | 60.0° |
| HB3 | CB | CG | HG3 | 118.9° | 179.9° |
| HG2 | CG | CD | HD2 | 171.1° | 180.0° |
| HG2 | CG | CD | HD3 | 52.9° | 60.0° |
| HG3 | CG | CD | HD2 | 69.5° | 59.9° |
| HG3 | CG | CD | HD3 | 172.2° | 180.0° |
| HD2 | CD | CE | HE2 | 78.2° | 179.9° |
| HD2 | CD | CE | HE3 | 163.2° | 59.9° |
| HD3 | CD | CE | HE2 | 40.0° | 60.0° |
| HD3 | CD | CE | HE3 | 78.5° | 180.0° |
| HE2 | CE | NZ | HZ | 101.8° | 120.0° |
| HE3 | CE | NZ | HZ | 139.6° | 120.0° |
