MKA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F1 | C8 | sing | 1.35Å | 1.34Å | |
C7 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
C7 | CG2 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | CD1 | sing | 1.39Å | 1.38Å | Aromatic |
CG2 | CB | doub | 1.40Å | 1.38Å | Aromatic |
CD1 | CG1 | doub | 1.38Å | 1.38Å | Aromatic |
CB | CG1 | sing | 1.40Å | 1.38Å | Aromatic |
CB | CA | sing | 1.48Å | 1.45Å | |
CA | O1 | doub | 1.22Å | 1.22Å | |
CA | N | sing | 1.35Å | 1.36Å | |
N | C2 | sing | 1.46Å | 1.44Å | |
C3 | C2 | sing | 1.53Å | 1.49Å | |
C2 | C1 | sing | 1.53Å | 1.52Å | |
C1 | N1 | sing | 1.47Å | 1.46Å | |
N1 | C22 | sing | 1.47Å | 1.45Å | |
N1 | C11 | sing | 1.47Å | 1.45Å | |
C22 | C21 | sing | 1.53Å | 1.52Å | |
C21 | C13 | sing | 1.53Å | 1.51Å | |
C11 | C12 | sing | 1.53Å | 1.52Å | |
C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | C12 | sing | 1.53Å | 1.51Å | |
C13 | N3 | sing | 1.46Å | 1.46Å | |
C15 | N3 | sing | 1.39Å | 1.40Å | |
C15 | C19 | doub | 1.40Å | 1.36Å | Aromatic |
C18 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
N3 | C14 | sing | 1.35Å | 1.38Å | |
C19 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
C19 | N4 | sing | 1.39Å | 1.39Å | |
C14 | O | doub | 1.22Å | 1.22Å | |
C14 | N4 | sing | 1.35Å | 1.38Å | |
C17 | H1 | sing | 1.08Å | 1.08Å | |
C12 | H2 | sing | 1.09Å | 1.10Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
C2 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
N | H13 | sing | 0.97Å | 1.00Å | |
CG1 | H14 | sing | 1.08Å | 1.08Å | |
CG2 | H15 | sing | 1.08Å | 1.08Å | |
CD1 | H16 | sing | 1.08Å | 1.08Å | |
C16 | H17 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C20 | H19 | sing | 1.08Å | 1.08Å | |
C21 | H20 | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H23 | sing | 1.09Å | 1.10Å | |
C7 | H24 | sing | 1.08Å | 1.08Å | |
N4 | H26 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F1 | C8 | C7 | 118.7° | 119.9° |
F1 | C8 | CD1 | 120.0° | 119.9° |
C8 | C7 | CG2 | 119.7° | 120.1° |
C7 | C8 | CD1 | 121.3° | 120.3° |
C8 | C7 | H24 | 120.1° | 120.0° |
C7 | CG2 | CB | 117.9° | 119.9° |
C7 | CG2 | H15 | 121.0° | 120.1° |
CG2 | C7 | H24 | 120.1° | 119.9° |
C8 | CD1 | CG1 | 120.4° | 120.1° |
C8 | CD1 | H16 | 119.8° | 119.9° |
CG2 | CB | CG1 | 123.5° | 119.7° |
CG2 | CB | CA | 116.2° | 120.1° |
CB | CG2 | H15 | 121.0° | 120.0° |
CD1 | CG1 | CB | 117.1° | 119.9° |
CD1 | CG1 | H14 | 121.4° | 120.0° |
CG1 | CD1 | H16 | 119.8° | 120.0° |
CG1 | CB | CA | 120.3° | 120.1° |
CB | CG1 | H14 | 121.5° | 120.1° |
CB | CA | O1 | 120.3° | 120.0° |
CB | CA | N | 115.4° | 120.0° |
O1 | CA | N | 124.3° | 120.0° |
CA | N | C2 | 117.5° | 120.0° |
CA | N | H13 | 121.2° | 119.9° |
N | C2 | C3 | 109.4° | 109.5° |
N | C2 | C1 | 109.8° | 109.5° |
N | C2 | H10 | 109.4° | 109.5° |
C2 | N | H13 | 121.3° | 120.0° |
C3 | C2 | C1 | 111.0° | 109.5° |
C2 | C3 | H5 | 109.5° | 109.5° |
C2 | C3 | H6 | 109.4° | 109.4° |
C2 | C3 | H7 | 109.5° | 109.5° |
C3 | C2 | H10 | 108.8° | 109.4° |
C2 | C1 | N1 | 117.4° | 109.4° |
C2 | C1 | H8 | 107.5° | 109.5° |
C2 | C1 | H9 | 107.5° | 109.5° |
C1 | C2 | H10 | 108.4° | 109.5° |
C1 | N1 | C22 | 108.5° | 111.0° |
C1 | N1 | C11 | 104.8° | 111.0° |
N1 | C1 | H8 | 107.5° | 109.4° |
N1 | C1 | H9 | 107.5° | 109.5° |
C22 | N1 | C11 | 108.5° | 111.2° |
N1 | C22 | C21 | 108.9° | 109.5° |
N1 | C22 | H22 | 109.6° | 109.5° |
N1 | C22 | H23 | 109.6° | 109.5° |
N1 | C11 | C12 | 113.2° | 109.5° |
N1 | C11 | H11 | 108.5° | 109.5° |
N1 | C11 | H12 | 108.5° | 109.4° |
C22 | C21 | C13 | 109.0° | 109.3° |
C22 | C21 | H20 | 109.6° | 109.5° |
C22 | C21 | H21 | 109.6° | 109.5° |
C21 | C22 | H22 | 109.6° | 109.5° |
C21 | C22 | H23 | 109.6° | 109.4° |
C21 | C13 | C12 | 109.7° | 109.2° |
C21 | C13 | N3 | 115.1° | 109.5° |
C21 | C13 | H4 | 103.9° | 109.6° |
C13 | C21 | H20 | 109.6° | 109.5° |
C13 | C21 | H21 | 109.6° | 109.6° |
C11 | C12 | C13 | 111.2° | 109.3° |
C11 | C12 | H2 | 109.0° | 109.6° |
C11 | C12 | H3 | 109.0° | 109.5° |
C12 | C11 | H11 | 108.5° | 109.4° |
C12 | C11 | H12 | 108.6° | 109.5° |
C17 | C16 | C15 | 115.5° | 119.8° |
C16 | C17 | C18 | 122.6° | 120.3° |
C16 | C17 | H1 | 118.7° | 119.8° |
C17 | C16 | H17 | 122.2° | 120.1° |
C16 | C15 | N3 | 131.0° | 133.3° |
C16 | C15 | C19 | 121.5° | 119.9° |
C15 | C16 | H17 | 122.3° | 120.1° |
C17 | C18 | C20 | 121.5° | 120.3° |
C18 | C17 | H1 | 118.7° | 119.9° |
C17 | C18 | H18 | 119.3° | 119.9° |
C12 | C13 | N3 | 117.9° | 109.5° |
C13 | C12 | H2 | 109.0° | 109.5° |
C13 | C12 | H3 | 109.0° | 109.5° |
C12 | C13 | H4 | 103.9° | 109.5° |
C13 | N3 | C15 | 128.3° | 125.8° |
C13 | N3 | C14 | 124.2° | 125.8° |
N3 | C13 | H4 | 104.5° | 109.5° |
N3 | C15 | C19 | 107.5° | 106.8° |
C15 | N3 | C14 | 107.5° | 108.4° |
C15 | C19 | C20 | 124.0° | 119.9° |
C15 | C19 | N4 | 109.1° | 106.8° |
C18 | C20 | C19 | 115.0° | 119.8° |
C20 | C18 | H18 | 119.2° | 119.9° |
C18 | C20 | H19 | 122.5° | 120.1° |
N3 | C14 | O | 125.8° | 125.2° |
N3 | C14 | N4 | 108.9° | 109.7° |
C20 | C19 | N4 | 126.9° | 133.3° |
C19 | C20 | H19 | 122.5° | 120.1° |
C19 | N4 | C14 | 106.9° | 108.3° |
C19 | N4 | H26 | 126.6° | 125.8° |
O | C14 | N4 | 125.3° | 125.1° |
C14 | N4 | H26 | 126.5° | 125.8° |
H2 | C12 | H3 | 109.5° | 109.5° |
H5 | C3 | H6 | 109.4° | 109.4° |
H5 | C3 | H7 | 109.4° | 109.5° |
H6 | C3 | H7 | 109.5° | 109.4° |
H8 | C1 | H9 | 109.4° | 109.5° |
H11 | C11 | H12 | 109.5° | 109.5° |
H20 | C21 | H21 | 109.5° | 109.5° |
H22 | C22 | H23 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F1 | C8 | C7 | CD1 | 179.9° | 179.1° |
F1 | C8 | C7 | CG2 | 179.9° | 180.0° |
F1 | C8 | CD1 | CG1 | 180.0° | 179.7° |
F1 | C8 | CD1 | H16 | 0.1° | 0.2° |
F1 | C8 | C7 | H24 | 0.1° | 0.8° |
C8 | C7 | CG2 | H24 | 180.0° | 179.2° |
C8 | C7 | CG2 | CB | 0.1° | 0.6° |
C7 | C8 | CD1 | CG1 | 0.1° | 0.6° |
C8 | C7 | CG2 | H15 | 179.8° | 179.5° |
C7 | C8 | CD1 | H16 | 180.0° | 179.4° |
CG2 | C7 | C8 | CD1 | 0.2° | 0.8° |
C7 | CG2 | CB | H15 | 180.0° | 180.0° |
C7 | CG2 | CB | CG1 | 0.7° | 0.0° |
C7 | CG2 | CB | CA | 179.1° | 179.7° |
C8 | CD1 | CG1 | H16 | 180.0° | 179.9° |
C8 | CD1 | CG1 | CB | 0.4° | 0.0° |
C8 | CD1 | CG1 | H14 | 179.6° | 180.0° |
CD1 | C8 | C7 | H24 | 179.7° | 180.0° |
CG2 | CB | CG1 | CD1 | 0.8° | 0.3° |
CG2 | CB | CG1 | CA | 179.8° | 179.8° |
CG2 | CB | CA | O1 | 18.5° | 179.7° |
CG2 | CB | CA | N | 162.3° | 0.2° |
CG2 | CB | CG1 | H14 | 179.2° | 179.7° |
CB | CG2 | C7 | H24 | 179.9° | 179.8° |
CD1 | CG1 | CB | H14 | 180.0° | 180.0° |
CD1 | CG1 | CB | CA | 178.9° | 180.0° |
CG1 | CB | CA | O1 | 161.2° | 0.0° |
CG1 | CB | CA | N | 18.0° | 180.0° |
CG1 | CB | CG2 | H15 | 179.3° | 180.0° |
CB | CG1 | CD1 | H16 | 179.5° | 179.9° |
CB | CA | O1 | N | 179.1° | 179.9° |
CB | CA | N | C2 | 179.0° | 180.0° |
CB | CA | N | H13 | 1.0° | 0.1° |
CA | CB | CG1 | H14 | 1.1° | 0.0° |
CA | CB | CG2 | H15 | 1.0° | 0.2° |
O1 | CA | N | C2 | 1.8° | 0.0° |
O1 | CA | N | H13 | 178.2° | 180.0° |
CA | N | C2 | H13 | 180.0° | 180.0° |
CA | N | C2 | C3 | 126.1° | 84.2° |
CA | N | C2 | C1 | 111.8° | 155.8° |
CA | N | C2 | H10 | 7.0° | 35.7° |
N | C2 | C3 | C1 | 121.3° | 120.0° |
N | C2 | C3 | H10 | 119.5° | 120.0° |
N | C2 | C1 | H10 | 119.5° | 120.0° |
N | C2 | C1 | N1 | 53.3° | 55.8° |
N | C2 | C3 | H5 | 180.0° | 60.0° |
N | C2 | C3 | H6 | 60.0° | 60.0° |
N | C2 | C3 | H7 | 60.0° | 180.0° |
N | C2 | C1 | H8 | 174.5° | 175.7° |
N | C2 | C1 | H9 | 67.8° | 64.2° |
C3 | C2 | C1 | H10 | 119.4° | 120.0° |
C3 | C2 | C1 | N1 | 174.4° | 175.8° |
C2 | C3 | H5 | H6 | 120.0° | 120.0° |
C2 | C3 | H5 | H7 | 120.0° | 120.1° |
C2 | C3 | H6 | H7 | 120.0° | 120.0° |
C3 | C2 | C1 | H8 | 64.5° | 64.3° |
C3 | C2 | C1 | H9 | 53.2° | 55.8° |
C3 | C2 | N | H13 | 53.9° | 95.8° |
C2 | C1 | N1 | H8 | 121.2° | 120.0° |
C2 | C1 | N1 | H9 | 121.1° | 120.0° |
C2 | C1 | N1 | C22 | 72.5° | 75.9° |
C2 | C1 | N1 | C11 | 171.8° | 159.9° |
C1 | C2 | C3 | H5 | 58.7° | 180.0° |
C1 | C2 | C3 | H6 | 178.7° | 60.0° |
C1 | C2 | C3 | H7 | 61.3° | 60.0° |
C2 | C1 | H8 | H9 | 116.4° | 120.1° |
C1 | C2 | N | H13 | 68.1° | 24.2° |
C1 | N1 | C22 | C11 | 113.3° | 124.1° |
C1 | N1 | C22 | C21 | 178.6° | 174.1° |
C1 | N1 | C11 | C12 | 174.8° | 174.1° |
N1 | C1 | H8 | H9 | 116.4° | 120.0° |
N1 | C1 | C2 | H10 | 66.2° | 64.3° |
C1 | N1 | C11 | H11 | 54.2° | 54.2° |
C1 | N1 | C11 | H12 | 64.7° | 65.8° |
C1 | N1 | C22 | H22 | 61.5° | 65.8° |
C1 | N1 | C22 | H23 | 58.7° | 54.2° |
N1 | C22 | C21 | H22 | 119.9° | 120.1° |
N1 | C22 | C21 | H23 | 119.9° | 120.0° |
N1 | C22 | C21 | C13 | 65.4° | 59.2° |
C22 | N1 | C11 | C12 | 59.1° | 61.8° |
C22 | N1 | C1 | H8 | 48.7° | 44.1° |
C22 | N1 | C1 | H9 | 166.4° | 164.1° |
C22 | N1 | C11 | H11 | 61.5° | 178.3° |
C22 | N1 | C11 | H12 | 179.6° | 58.3° |
N1 | C22 | C21 | H20 | 54.5° | 179.1° |
N1 | C22 | C21 | H21 | 174.7° | 60.8° |
N1 | C22 | H22 | H23 | 120.3° | 120.0° |
C11 | N1 | C22 | C21 | 65.3° | 61.8° |
N1 | C11 | C12 | H11 | 120.5° | 120.0° |
N1 | C11 | C12 | H12 | 120.6° | 120.0° |
N1 | C11 | C12 | C13 | 51.7° | 59.2° |
N1 | C11 | C12 | H2 | 171.9° | 60.7° |
N1 | C11 | C12 | H3 | 68.5° | 179.1° |
C11 | N1 | C1 | H8 | 67.0° | 80.1° |
C11 | N1 | C1 | H9 | 50.7° | 39.9° |
N1 | C11 | H11 | H12 | 118.3° | 120.0° |
C11 | N1 | C22 | H22 | 174.8° | 58.3° |
C11 | N1 | C22 | H23 | 54.6° | 178.3° |
C22 | C21 | C13 | H20 | 119.9° | 119.9° |
C22 | C21 | C13 | H21 | 119.9° | 120.0° |
C22 | C21 | C13 | C12 | 56.7° | 57.7° |
C22 | C21 | C13 | N3 | 167.5° | 177.6° |
C22 | C21 | C13 | H4 | 53.9° | 62.2° |
C22 | C21 | H20 | H21 | 120.2° | 120.0° |
C21 | C22 | H22 | H23 | 120.3° | 120.0° |
C21 | C13 | C12 | C11 | 49.7° | 57.7° |
C21 | C13 | C12 | N3 | 134.4° | 119.9° |
C21 | C13 | C12 | H4 | 110.6° | 120.0° |
C21 | C13 | N3 | H4 | 113.3° | 120.2° |
C21 | C13 | N3 | C15 | 67.2° | 120.4° |
C21 | C13 | N3 | C14 | 111.7° | 59.7° |
C21 | C13 | C12 | H2 | 170.0° | 62.3° |
C21 | C13 | C12 | H3 | 70.5° | 177.6° |
C13 | C21 | H20 | H21 | 120.2° | 120.2° |
C13 | C21 | C22 | H22 | 174.7° | 60.9° |
C13 | C21 | C22 | H23 | 54.5° | 179.2° |
C11 | C12 | C13 | H2 | 120.2° | 120.0° |
C11 | C12 | C13 | H3 | 120.3° | 119.9° |
C11 | C12 | C13 | N3 | 175.9° | 177.6° |
C11 | C12 | H2 | H3 | 119.2° | 120.1° |
C11 | C12 | C13 | H4 | 60.9° | 62.3° |
C12 | C11 | H11 | H12 | 118.3° | 120.0° |
C17 | C16 | C15 | H17 | 180.0° | 179.8° |
C16 | C17 | C18 | H1 | 180.0° | 179.6° |
C17 | C16 | C15 | N3 | 179.9° | 179.6° |
C17 | C16 | C15 | C19 | 0.1° | 0.4° |
C16 | C17 | C18 | C20 | 0.2° | 0.4° |
C16 | C17 | C18 | H18 | 179.8° | 179.7° |
C15 | C16 | C17 | C18 | 0.0° | 0.1° |
C16 | C15 | N3 | C13 | 1.1° | 0.8° |
C16 | C15 | N3 | C19 | 179.8° | 179.2° |
C16 | C15 | N3 | C14 | 179.9° | 179.2° |
C16 | C15 | C19 | C20 | 0.0° | 0.7° |
C16 | C15 | C19 | N4 | 179.9° | 179.3° |
C15 | C16 | C17 | H1 | 180.0° | 179.7° |
C17 | C18 | C20 | H18 | 180.0° | 179.9° |
C17 | C18 | C20 | C19 | 0.3° | 0.1° |
C18 | C17 | C16 | H17 | 180.0° | 180.0° |
C17 | C18 | C20 | H19 | 179.7° | 180.0° |
C12 | C13 | N3 | H4 | 114.7° | 120.1° |
C12 | C13 | N3 | C15 | 64.8° | 119.9° |
C12 | C13 | N3 | C14 | 116.3° | 60.0° |
C13 | C12 | H2 | H3 | 119.2° | 120.1° |
C13 | C12 | C11 | H11 | 68.8° | 179.2° |
C13 | C12 | C11 | H12 | 172.3° | 60.8° |
C12 | C13 | C21 | H20 | 63.2° | 177.6° |
C12 | C13 | C21 | H21 | 176.6° | 62.3° |
C13 | N3 | C15 | C14 | 179.0° | 179.9° |
C13 | N3 | C15 | C19 | 179.1° | 180.0° |
C13 | N3 | C14 | O | 0.7° | 0.0° |
C13 | N3 | C14 | N4 | 179.1° | 180.0° |
N3 | C13 | C12 | H2 | 55.6° | 57.6° |
N3 | C13 | C12 | H3 | 63.9° | 62.5° |
N3 | C13 | C21 | H20 | 72.6° | 62.5° |
N3 | C13 | C21 | H21 | 47.6° | 57.6° |
N3 | C15 | C19 | C20 | 179.9° | 180.0° |
N3 | C15 | C19 | N4 | 0.1° | 0.0° |
C15 | N3 | C14 | O | 179.8° | 180.0° |
C15 | N3 | C14 | N4 | 0.0° | 0.1° |
C15 | N3 | C13 | H4 | 179.5° | 0.1° |
N3 | C15 | C16 | H17 | 0.1° | 0.3° |
C15 | C19 | C20 | C18 | 0.2° | 0.4° |
C19 | C15 | N3 | C14 | 0.1° | 0.1° |
C15 | C19 | C20 | N4 | 180.0° | 180.0° |
C15 | C19 | N4 | C14 | 0.0° | 0.0° |
C19 | C15 | C16 | H17 | 179.9° | 179.4° |
C15 | C19 | C20 | H19 | 179.8° | 179.5° |
C15 | C19 | N4 | H26 | 179.9° | 180.0° |
C18 | C20 | C19 | H19 | 180.0° | 179.9° |
C18 | C20 | C19 | N4 | 179.9° | 179.6° |
C20 | C18 | C17 | H1 | 179.8° | 180.0° |
N3 | C14 | N4 | C19 | 0.0° | 0.0° |
N3 | C14 | O | N4 | 179.8° | 180.0° |
C14 | N3 | C13 | H4 | 1.6° | 179.9° |
N3 | C14 | N4 | H26 | 180.0° | 180.0° |
C20 | C19 | N4 | C14 | 179.9° | 180.0° |
C19 | C20 | C18 | H18 | 179.7° | 180.0° |
C20 | C19 | N4 | H26 | 0.1° | 0.0° |
C19 | N4 | C14 | O | 179.8° | 180.0° |
C19 | N4 | C14 | H26 | 180.0° | 180.0° |
N4 | C19 | C20 | H19 | 0.1° | 0.5° |
O | C14 | N4 | H26 | 0.2° | 0.0° |
H1 | C17 | C16 | H17 | 0.0° | 0.4° |
H1 | C17 | C18 | H18 | 0.2° | 0.1° |
H2 | C12 | C13 | H4 | 59.4° | 177.7° |
H2 | C12 | C11 | H11 | 51.4° | 59.3° |
H2 | C12 | C11 | H12 | 67.5° | 179.3° |
H3 | C12 | C13 | H4 | 178.9° | 57.6° |
H3 | C12 | C11 | H11 | 170.9° | 60.9° |
H3 | C12 | C11 | H12 | 52.0° | 59.1° |
H4 | C13 | C21 | H20 | 173.8° | 57.7° |
H4 | C13 | C21 | H21 | 66.0° | 177.8° |
H5 | C3 | H6 | H7 | 119.9° | 120.0° |
H5 | C3 | C2 | H10 | 60.5° | 60.0° |
H6 | C3 | C2 | H10 | 59.5° | 180.0° |
H7 | C3 | C2 | H10 | 179.5° | 60.1° |
H8 | C1 | C2 | H10 | 55.0° | 55.7° |
H9 | C1 | C2 | H10 | 172.7° | 175.7° |
H10 | C2 | N | H13 | 173.0° | 144.3° |
H14 | CG1 | CD1 | H16 | 0.4° | 0.1° |
H15 | CG2 | C7 | H24 | 0.1° | 0.3° |
H18 | C18 | C20 | H19 | 0.3° | 0.1° |
H20 | C21 | C22 | H22 | 65.3° | 59.1° |
H20 | C21 | C22 | H23 | 174.4° | 60.9° |
H21 | C21 | C22 | H22 | 54.8° | 179.1° |
H21 | C21 | C22 | H23 | 65.4° | 59.1° |