9KP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | CA | sing | 1.51Å | 1.53Å | |
C | O | doub | 1.21Å | 1.18Å | |
C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
CA | N | sing | 1.47Å | 1.43Å | |
CA | CB | sing | 1.53Å | 1.52Å | |
C18 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
C21 | C16 | doub | 1.40Å | 1.43Å | Aromatic |
CG | CB | sing | 1.53Å | 1.48Å | |
CG | CD | sing | 1.53Å | 1.58Å | |
CE | CD | sing | 1.53Å | 1.52Å | |
CE | NZ | sing | 1.47Å | 1.45Å | |
C17 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
C17 | C22 | sing | 1.47Å | 1.47Å | |
C16 | C15 | sing | 1.47Å | 1.54Å | |
O24 | C22 | doub | 1.21Å | 1.26Å | |
C14 | C15 | doub | 1.35Å | 1.41Å | |
C14 | C10 | sing | 1.47Å | 1.52Å | |
C22 | O23 | sing | 1.35Å | 1.28Å | |
NZ | C10 | doub | 1.30Å | 1.31Å | |
C10 | C11 | sing | 1.49Å | 1.57Å | |
C11 | O13 | doub | 1.21Å | 1.23Å | |
C11 | O12 | sing | 1.35Å | 1.21Å | |
C15 | H1 | sing | 1.08Å | 1.08Å | |
C18 | H7 | sing | 1.08Å | 1.08Å | |
C19 | H3 | sing | 1.08Å | 1.08Å | |
C20 | H4 | sing | 1.08Å | 1.08Å | |
N | H | sing | 1.01Å | 1.00Å | |
N | H2 | sing | 1.01Å | 1.00Å | |
CA | HA | sing | 1.09Å | 1.10Å | |
C | OXT | sing | 1.34Å | 1.03Å | |
CB | H10 | sing | 1.09Å | 1.10Å | |
CB | H11 | sing | 1.09Å | 1.10Å | |
CG | H12 | sing | 1.09Å | 1.10Å | |
CG | H13 | sing | 1.09Å | 1.10Å | |
CD | H14 | sing | 1.09Å | 1.10Å | |
CD | H15 | sing | 1.09Å | 1.10Å | |
CE | H16 | sing | 1.09Å | 1.10Å | |
CE | H17 | sing | 1.09Å | 1.10Å | |
O12 | H18 | sing | 0.97Å | 0.95Å | |
C14 | H19 | sing | 1.08Å | 1.08Å | |
C21 | H20 | sing | 1.08Å | 1.08Å | |
O23 | H21 | sing | 0.97Å | 0.95Å | |
OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CA | C | O | 115.2° | 120.0° |
C | CA | N | 113.5° | 109.5° |
C | CA | CB | 111.9° | 109.5° |
C | CA | HA | 103.9° | 109.5° |
CA | C | OXT | 122.4° | 120.0° |
O | C | OXT | 122.4° | 120.0° |
C20 | C19 | C18 | 118.0° | 120.5° |
C19 | C20 | C21 | 119.9° | 120.5° |
C20 | C19 | H3 | 121.0° | 119.7° |
C19 | C20 | H4 | 120.1° | 119.8° |
C19 | C18 | C17 | 123.1° | 120.0° |
C19 | C18 | H7 | 118.5° | 120.0° |
C18 | C19 | H3 | 121.0° | 119.8° |
C20 | C21 | C16 | 123.1° | 120.0° |
C21 | C20 | H4 | 120.1° | 119.7° |
C20 | C21 | H20 | 118.4° | 120.0° |
N | CA | CB | 117.1° | 109.4° |
CA | N | H | 109.5° | 111.1° |
CA | N | H2 | 109.5° | 111.0° |
N | CA | HA | 104.8° | 109.5° |
CA | CB | CG | 113.7° | 109.5° |
CB | CA | HA | 103.9° | 109.4° |
CA | CB | H10 | 108.4° | 109.5° |
CA | CB | H11 | 108.4° | 109.5° |
C18 | C17 | C16 | 119.3° | 119.5° |
C18 | C17 | C22 | 115.8° | 120.3° |
C17 | C18 | H7 | 118.5° | 120.0° |
C21 | C16 | C17 | 116.6° | 119.5° |
C21 | C16 | C15 | 120.1° | 120.3° |
C16 | C21 | H20 | 118.4° | 120.0° |
CB | CG | CD | 119.0° | 109.5° |
CG | CB | H10 | 108.4° | 109.5° |
CG | CB | H11 | 108.4° | 109.5° |
CB | CG | H12 | 107.1° | 109.5° |
CB | CG | H13 | 107.0° | 109.5° |
CG | CD | CE | 113.3° | 109.5° |
CD | CG | H12 | 107.0° | 109.5° |
CD | CG | H13 | 107.1° | 109.5° |
CG | CD | H14 | 108.5° | 109.5° |
CG | CD | H15 | 108.5° | 109.4° |
CD | CE | NZ | 111.2° | 109.5° |
CE | CD | H14 | 108.5° | 109.5° |
CE | CD | H15 | 108.5° | 109.4° |
CD | CE | H16 | 109.1° | 109.5° |
CD | CE | H17 | 109.0° | 109.5° |
CE | NZ | C10 | 129.5° | 120.0° |
NZ | CE | H16 | 109.0° | 109.5° |
NZ | CE | H17 | 109.1° | 109.4° |
C16 | C17 | C22 | 124.9° | 120.2° |
C17 | C16 | C15 | 123.3° | 120.2° |
C17 | C22 | O24 | 116.5° | 120.1° |
C17 | C22 | O23 | 121.2° | 120.0° |
C16 | C15 | C14 | 116.7° | 120.0° |
C16 | C15 | H1 | 121.6° | 120.0° |
O24 | C22 | O23 | 122.2° | 120.0° |
C15 | C14 | C10 | 125.8° | 120.0° |
C14 | C15 | H1 | 121.6° | 120.0° |
C15 | C14 | H19 | 117.1° | 120.1° |
C14 | C10 | NZ | 124.7° | 120.0° |
C14 | C10 | C11 | 116.8° | 120.0° |
C10 | C14 | H19 | 117.1° | 119.9° |
C22 | O23 | H21 | 109.5° | 117.0° |
NZ | C10 | C11 | 118.4° | 119.9° |
C10 | C11 | O13 | 123.4° | 120.0° |
C10 | C11 | O12 | 117.7° | 120.1° |
O13 | C11 | O12 | 119.0° | 120.0° |
C11 | O12 | H18 | 109.5° | 117.1° |
H | N | H2 | 109.5° | 111.0° |
C | OXT | HXT | 109.5° | 117.0° |
H10 | CB | H11 | 109.5° | 109.4° |
H12 | CG | H13 | 109.5° | 109.4° |
H14 | CD | H15 | 109.5° | 109.5° |
H16 | CE | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CA | C | O | OXT | 180.0° | 180.0° |
C | CA | N | CB | 132.8° | 120.0° |
C | CA | N | HA | 112.7° | 120.1° |
C | CA | CB | HA | 111.5° | 120.1° |
C | CA | CB | CG | 40.5° | 175.0° |
C | CA | N | H | 180.0° | 59.9° |
C | CA | N | H2 | 60.0° | 176.0° |
C | CA | CB | H10 | 161.1° | 65.0° |
C | CA | CB | H11 | 80.1° | 55.0° |
CA | C | OXT | HXT | 180.0° | 180.0° |
O | C | CA | N | 82.5° | 19.9° |
O | C | CA | CB | 52.7° | 100.0° |
O | C | CA | HA | 164.2° | 140.0° |
O | C | OXT | HXT | 0.0° | 0.0° |
C20 | C19 | C18 | H3 | 180.0° | 179.7° |
C19 | C20 | C21 | H4 | 180.0° | 179.8° |
C20 | C19 | C18 | C17 | 0.7° | 0.1° |
C19 | C20 | C21 | C16 | 0.5° | 0.5° |
C20 | C19 | C18 | H7 | 179.3° | 180.0° |
C19 | C20 | C21 | H20 | 179.5° | 180.0° |
C18 | C19 | C20 | C21 | 0.3° | 0.2° |
C19 | C18 | C17 | H7 | 180.0° | 179.9° |
C19 | C18 | C17 | C16 | 1.6° | 0.0° |
C19 | C18 | C17 | C22 | 179.5° | 180.0° |
C18 | C19 | C20 | H4 | 179.7° | 180.0° |
C20 | C21 | C16 | H20 | 180.0° | 179.6° |
C20 | C21 | C16 | C17 | 0.4° | 0.5° |
C20 | C21 | C16 | C15 | 179.8° | 179.8° |
C21 | C20 | C19 | H3 | 179.7° | 179.9° |
N | CA | CB | HA | 115.0° | 119.9° |
N | CA | CB | CG | 174.0° | 65.0° |
CA | N | H | H2 | 120.0° | 124.1° |
N | CA | C | OXT | 97.4° | 160.0° |
N | CA | CB | H10 | 65.4° | 55.0° |
N | CA | CB | H11 | 53.4° | 175.0° |
CA | CB | CG | H10 | 120.6° | 120.0° |
CA | CB | CG | H11 | 120.6° | 120.0° |
CA | CB | CG | CD | 175.4° | NaN° |
CB | CA | N | H | 47.2° | 60.1° |
CB | CA | N | H2 | 167.2° | 64.0° |
CB | CA | C | OXT | 127.3° | 80.0° |
CA | CB | H10 | H11 | 118.1° | 120.0° |
CA | CB | CG | H12 | 54.0° | 59.9° |
CA | CB | CG | H13 | 63.2° | 60.0° |
C18 | C17 | C16 | C21 | 1.3° | 0.2° |
C18 | C17 | C16 | C22 | 177.7° | 180.0° |
C18 | C17 | C16 | C15 | 179.2° | 180.0° |
C18 | C17 | C22 | O24 | 47.4° | 173.9° |
C18 | C17 | C22 | O23 | 131.2° | 6.1° |
C17 | C18 | C19 | H3 | 179.3° | 179.7° |
C21 | C16 | C17 | C15 | 179.5° | 179.7° |
C21 | C16 | C17 | C22 | 179.0° | 179.8° |
C21 | C16 | C15 | C14 | 61.6° | 5.7° |
C21 | C16 | C15 | H1 | 118.4° | 174.3° |
C16 | C21 | C20 | H4 | 179.5° | 179.7° |
CB | CG | CD | H12 | 121.4° | 120.0° |
CB | CG | CD | H13 | 121.4° | 120.0° |
CB | CG | CD | CE | 176.7° | 175.0° |
CG | CB | CA | HA | 71.0° | 54.9° |
CG | CB | H10 | H11 | 118.1° | 120.0° |
CB | CG | H12 | H13 | 115.7° | 119.9° |
CB | CG | CD | H14 | 56.1° | 55.0° |
CB | CG | CD | H15 | 62.8° | 65.0° |
CG | CD | CE | H14 | 120.6° | 120.0° |
CG | CD | CE | H15 | 120.5° | 120.0° |
CG | CD | CE | NZ | 172.4° | 175.0° |
CD | CG | CB | H10 | 64.0° | 60.0° |
CD | CG | CB | H11 | 54.8° | 60.0° |
CD | CG | H12 | H13 | 115.7° | 120.0° |
CG | CD | H14 | H15 | 118.2° | 120.0° |
CG | CD | CE | H16 | 52.2° | 55.0° |
CG | CD | CE | H17 | 67.3° | 65.0° |
CD | CE | NZ | H16 | 120.3° | 120.1° |
CD | CE | NZ | H17 | 120.2° | 120.0° |
CD | CE | NZ | C10 | 157.8° | 118.5° |
CE | CD | CG | H12 | 61.9° | 64.9° |
CE | CD | CG | H13 | 55.3° | 55.0° |
CE | CD | H14 | H15 | 118.3° | 120.0° |
CD | CE | H16 | H17 | 119.2° | 120.0° |
CE | NZ | C10 | C14 | 1.0° | 6.9° |
CE | NZ | C10 | C11 | 178.3° | 173.3° |
NZ | CE | CD | H14 | 67.0° | 64.9° |
NZ | CE | CD | H15 | 51.9° | 55.1° |
NZ | CE | H16 | H17 | 119.2° | 119.9° |
C16 | C17 | C22 | O24 | 130.4° | 6.1° |
C17 | C16 | C15 | C14 | 119.0° | 174.5° |
C16 | C17 | C22 | O23 | 51.1° | 173.9° |
C17 | C16 | C15 | H1 | 61.0° | 5.5° |
C16 | C17 | C18 | H7 | 178.4° | 179.9° |
C17 | C16 | C21 | H20 | 179.7° | 180.0° |
C22 | C17 | C16 | C15 | 1.5° | 0.0° |
C17 | C22 | O24 | O23 | 178.5° | 180.0° |
C22 | C17 | C18 | H7 | 0.5° | 0.1° |
C17 | C22 | O23 | H21 | 178.5° | 179.9° |
C16 | C15 | C14 | H1 | 180.0° | 180.0° |
C16 | C15 | C14 | C10 | 179.3° | 173.2° |
C16 | C15 | C14 | H19 | 0.7° | 6.8° |
C15 | C16 | C21 | H20 | 0.2° | 0.2° |
O24 | C22 | O23 | H21 | 0.0° | 0.0° |
C15 | C14 | C10 | H19 | 180.0° | 180.0° |
C15 | C14 | C10 | NZ | 137.9° | 173.8° |
C15 | C14 | C10 | C11 | 44.7° | 6.4° |
C14 | C10 | NZ | C11 | 177.3° | 179.8° |
C14 | C10 | C11 | O13 | 9.1° | 4.9° |
C14 | C10 | C11 | O12 | 172.2° | 175.1° |
C10 | C14 | C15 | H1 | 0.7° | 6.8° |
NZ | C10 | C11 | O13 | 173.3° | 175.3° |
NZ | C10 | C11 | O12 | 5.3° | 4.7° |
C10 | NZ | CE | H16 | 37.5° | 1.6° |
C10 | NZ | CE | H17 | 82.0° | 121.5° |
NZ | C10 | C14 | H19 | 42.1° | 6.3° |
C10 | C11 | O13 | O12 | 178.7° | 180.0° |
C10 | C11 | O12 | H18 | 178.8° | 180.0° |
C11 | C10 | C14 | H19 | 135.3° | 173.5° |
O13 | C11 | O12 | H18 | 0.0° | 0.0° |
H1 | C15 | C14 | H19 | 179.3° | 173.3° |
H7 | C18 | C19 | H3 | 0.7° | 0.2° |
H3 | C19 | C20 | H4 | 0.3° | 0.2° |
H4 | C20 | C21 | H20 | 0.5° | 0.1° |
H | N | CA | HA | 67.3° | 180.0° |
H2 | N | CA | HA | 52.7° | 55.9° |
HA | CA | C | OXT | 15.8° | 40.0° |
HA | CA | CB | H10 | 49.6° | 175.0° |
HA | CA | CB | H11 | 168.4° | 65.1° |
H10 | CB | CG | H12 | 174.7° | 180.0° |
H10 | CB | CG | H13 | 57.4° | 60.1° |
H11 | CB | CG | H12 | 66.6° | 60.1° |
H11 | CB | CG | H13 | 176.1° | 180.0° |
H12 | CG | CD | H14 | 177.5° | 175.0° |
H12 | CG | CD | H15 | 58.6° | 55.1° |
H13 | CG | CD | H14 | 65.2° | 65.0° |
H13 | CG | CD | H15 | 175.9° | 175.0° |
H14 | CD | CE | H16 | 172.8° | 175.0° |
H14 | CD | CE | H17 | 53.3° | 55.0° |
H15 | CD | CE | H16 | 68.3° | 65.0° |
H15 | CD | CE | H17 | 172.2° | 175.0° |