5A6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N18 | C19 | sing | 1.47Å | 1.44Å | |
C20 | C19 | sing | 1.53Å | 1.53Å | |
C20 | C21 | sing | 1.53Å | 1.52Å | |
C21 | C22 | sing | 1.53Å | 1.52Å | |
C22 | C23 | sing | 1.53Å | 1.51Å | |
C23 | C34 | sing | 1.51Å | 1.50Å | |
C34 | N33 | doub | 1.30Å | 1.35Å | Aromatic |
C34 | O35 | sing | 1.34Å | 1.36Å | Aromatic |
N33 | N32 | sing | 1.29Å | 1.40Å | Aromatic |
O | C | doub | 1.21Å | 1.22Å | |
O35 | C31 | sing | 1.34Å | 1.37Å | Aromatic |
N32 | C31 | doub | 1.30Å | 1.35Å | Aromatic |
C | CA | sing | 1.51Å | 1.50Å | |
C31 | C30 | sing | 1.51Å | 1.50Å | |
C29 | CA | sing | 1.53Å | 1.52Å | |
C29 | C30 | sing | 1.53Å | 1.52Å | |
CA | N | sing | 1.47Å | 1.44Å | |
N18 | H2 | sing | 1.01Å | 1.00Å | |
N18 | H3 | sing | 1.01Å | 1.00Å | |
C19 | H5 | sing | 1.09Å | 1.10Å | |
C19 | H6 | sing | 1.09Å | 1.10Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C21 | H9 | sing | 1.09Å | 1.10Å | |
C21 | H10 | sing | 1.09Å | 1.10Å | |
C22 | H11 | sing | 1.09Å | 1.10Å | |
C22 | H12 | sing | 1.09Å | 1.10Å | |
C23 | H13 | sing | 1.09Å | 1.10Å | |
C23 | H14 | sing | 1.09Å | 1.10Å | |
CA | H15 | sing | 1.09Å | 1.10Å | |
C29 | H16 | sing | 1.09Å | 1.10Å | |
C29 | H17 | sing | 1.09Å | 1.10Å | |
C30 | H18 | sing | 1.09Å | 1.10Å | |
C30 | H19 | sing | 1.09Å | 1.10Å | |
N | H20 | sing | 1.01Å | 1.00Å | |
N | H21 | sing | 1.01Å | 1.00Å | |
C | OXT | sing | 1.34Å | 1.32Å | |
OXT | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N18 | C19 | C20 | 109.6° | 109.5° |
C19 | N18 | H2 | 109.5° | 111.0° |
C19 | N18 | H3 | 109.4° | 111.0° |
N18 | C19 | H5 | 109.4° | 109.5° |
N18 | C19 | H6 | 109.4° | 109.5° |
C19 | C20 | C21 | 112.2° | 109.5° |
C20 | C19 | H5 | 109.4° | 109.5° |
C20 | C19 | H6 | 109.4° | 109.4° |
C19 | C20 | H7 | 108.8° | 109.5° |
C19 | C20 | H8 | 108.8° | 109.5° |
C20 | C21 | C22 | 108.5° | 109.5° |
C21 | C20 | H7 | 108.8° | 109.5° |
C21 | C20 | H8 | 108.8° | 109.5° |
C20 | C21 | H9 | 109.7° | 109.5° |
C20 | C21 | H10 | 109.7° | 109.5° |
C21 | C22 | C23 | 109.3° | 109.5° |
C22 | C21 | H9 | 109.7° | 109.5° |
C22 | C21 | H10 | 109.7° | 109.5° |
C21 | C22 | H11 | 109.5° | 109.4° |
C21 | C22 | H12 | 109.5° | 109.5° |
C22 | C23 | C34 | 108.3° | 109.4° |
C23 | C22 | H11 | 109.5° | 109.5° |
C23 | C22 | H12 | 109.5° | 109.5° |
C22 | C23 | H13 | 109.8° | 109.5° |
C22 | C23 | H14 | 109.7° | 109.5° |
C23 | C34 | N33 | 126.1° | 126.2° |
C23 | C34 | O35 | 125.2° | 126.3° |
C34 | C23 | H13 | 109.7° | 109.5° |
C34 | C23 | H14 | 109.8° | 109.5° |
N33 | C34 | O35 | 108.8° | 107.4° |
C34 | N33 | N32 | 107.5° | 109.3° |
C34 | O35 | C31 | 107.6° | 106.4° |
N33 | N32 | C31 | 107.3° | 109.5° |
O | C | CA | 120.3° | 120.0° |
O | C | OXT | 123.2° | 120.0° |
O35 | C31 | N32 | 108.9° | 107.4° |
O35 | C31 | C30 | 125.8° | 126.3° |
N32 | C31 | C30 | 125.3° | 126.3° |
C | CA | C29 | 109.1° | 109.5° |
C | CA | N | 109.4° | 109.5° |
C | CA | H15 | 108.6° | 109.5° |
CA | C | OXT | 116.5° | 120.0° |
C31 | C30 | C29 | 105.0° | 109.5° |
C31 | C30 | H18 | 110.6° | 109.5° |
C31 | C30 | H19 | 110.6° | 109.5° |
CA | C29 | C30 | 112.6° | 109.5° |
C29 | CA | N | 112.0° | 109.5° |
C29 | CA | H15 | 108.4° | 109.5° |
CA | C29 | H16 | 108.7° | 109.5° |
CA | C29 | H17 | 108.7° | 109.4° |
C30 | C29 | H16 | 108.7° | 109.5° |
C30 | C29 | H17 | 108.7° | 109.5° |
C29 | C30 | H18 | 110.6° | 109.5° |
C29 | C30 | H19 | 110.6° | 109.5° |
N | CA | H15 | 109.3° | 109.5° |
CA | N | H20 | 109.5° | 111.0° |
CA | N | H21 | 109.5° | 111.0° |
H2 | N18 | H3 | 109.5° | 111.0° |
H5 | C19 | H6 | 109.5° | 109.4° |
H7 | C20 | H8 | 109.4° | 109.4° |
H9 | C21 | H10 | 109.5° | 109.4° |
H11 | C22 | H12 | 109.5° | 109.5° |
H13 | C23 | H14 | 109.5° | 109.5° |
H16 | C29 | H17 | 109.4° | 109.4° |
H18 | C30 | H19 | 109.5° | 109.4° |
H20 | N | H21 | 109.5° | 111.0° |
C | OXT | H1 | 109.5° | 116.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N18 | C19 | C20 | H5 | 120.0° | 120.1° |
N18 | C19 | C20 | H6 | 120.0° | 120.0° |
N18 | C19 | C20 | C21 | 124.4° | 180.0° |
C19 | N18 | H2 | H3 | 120.0° | 124.0° |
N18 | C19 | H5 | H6 | 120.0° | 120.0° |
N18 | C19 | C20 | H7 | 4.0° | 60.0° |
N18 | C19 | C20 | H8 | 115.2° | 60.0° |
C19 | C20 | C21 | H7 | 120.5° | 120.1° |
C19 | C20 | C21 | H8 | 120.4° | 120.0° |
C19 | C20 | C21 | C22 | 91.8° | 180.0° |
C20 | C19 | N18 | H2 | 180.0° | 179.9° |
C20 | C19 | N18 | H3 | 60.0° | 56.0° |
C20 | C19 | H5 | H6 | 120.0° | 119.9° |
C19 | C20 | H7 | H8 | 118.7° | 120.0° |
C19 | C20 | C21 | H9 | 28.1° | 59.9° |
C19 | C20 | C21 | H10 | 148.4° | 60.0° |
C20 | C21 | C22 | H9 | 119.9° | 120.0° |
C20 | C21 | C22 | H10 | 119.8° | 120.0° |
C20 | C21 | C22 | C23 | 169.8° | 180.0° |
C21 | C20 | C19 | H5 | 115.6° | 59.9° |
C21 | C20 | C19 | H6 | 4.4° | 60.0° |
C21 | C20 | H7 | H8 | 118.7° | 120.0° |
C20 | C21 | H9 | H10 | 120.4° | 120.0° |
C20 | C21 | C22 | H11 | 70.3° | 60.0° |
C20 | C21 | C22 | H12 | 49.8° | 60.0° |
C21 | C22 | C23 | H11 | 120.0° | 120.0° |
C21 | C22 | C23 | H12 | 120.0° | 120.0° |
C21 | C22 | C23 | C34 | 89.9° | 180.0° |
C22 | C21 | C20 | H7 | 147.7° | 60.0° |
C22 | C21 | C20 | H8 | 28.6° | 60.0° |
C22 | C21 | H9 | H10 | 120.4° | 120.0° |
C21 | C22 | H11 | H12 | 120.1° | 120.0° |
C21 | C22 | C23 | H13 | 29.9° | 60.0° |
C21 | C22 | C23 | H14 | 150.3° | 60.0° |
C22 | C23 | C34 | H13 | 119.8° | 120.0° |
C22 | C23 | C34 | H14 | 119.8° | 119.9° |
C22 | C23 | C34 | N33 | 82.0° | 90.0° |
C22 | C23 | C34 | O35 | 97.4° | 89.7° |
C23 | C22 | C21 | H9 | 49.9° | 60.0° |
C23 | C22 | C21 | H10 | 70.4° | 60.0° |
C23 | C22 | H11 | H12 | 120.1° | 120.0° |
C22 | C23 | H13 | H14 | 120.5° | 120.0° |
C23 | C34 | N33 | O35 | 179.5° | 179.8° |
C23 | C34 | N33 | N32 | 179.5° | 180.0° |
C23 | C34 | O35 | C31 | 179.8° | 179.8° |
C34 | C23 | C22 | H11 | 150.2° | 60.0° |
C34 | C23 | C22 | H12 | 30.1° | 60.0° |
C34 | C23 | H13 | H14 | 120.6° | 120.0° |
N33 | C34 | O35 | C31 | 0.3° | 0.4° |
C34 | N33 | N32 | C31 | 0.2° | 0.0° |
N33 | C34 | C23 | H13 | 158.2° | 30.0° |
N33 | C34 | C23 | H14 | 37.8° | 150.0° |
O35 | C34 | N33 | N32 | 0.1° | 0.3° |
C34 | O35 | C31 | N32 | 0.5° | 0.4° |
C34 | O35 | C31 | C30 | 179.2° | 179.9° |
O35 | C34 | C23 | H13 | 22.5° | 150.3° |
O35 | C34 | C23 | H14 | 142.8° | 30.2° |
N33 | N32 | C31 | O35 | 0.4° | 0.3° |
N33 | N32 | C31 | C30 | 179.2° | 179.9° |
O | C | CA | OXT | 178.9° | 179.7° |
O | C | CA | C29 | 78.9° | 100.0° |
O | C | CA | N | 44.0° | 20.0° |
O | C | CA | H15 | 163.1° | 140.0° |
O | C | OXT | H1 | 0.0° | 0.0° |
O35 | C31 | N32 | C30 | 178.8° | 179.7° |
O35 | C31 | C30 | C29 | 95.2° | 90.3° |
O35 | C31 | C30 | H18 | 24.1° | 149.6° |
O35 | C31 | C30 | H19 | 145.6° | 29.7° |
N32 | C31 | C30 | C29 | 83.4° | 90.1° |
N32 | C31 | C30 | H18 | 157.3° | 29.9° |
N32 | C31 | C30 | H19 | 35.9° | 149.9° |
C | CA | C29 | N | 121.3° | 120.0° |
C | CA | C29 | H15 | 118.1° | 120.0° |
C | CA | C29 | C30 | 170.3° | 175.0° |
C | CA | N | H15 | 118.7° | 120.0° |
C | CA | C29 | H16 | 49.9° | 65.0° |
C | CA | C29 | H17 | 69.2° | 55.0° |
C | CA | N | H20 | 180.0° | 64.0° |
C | CA | N | H21 | 60.0° | 60.0° |
CA | C | OXT | H1 | 178.8° | 179.8° |
C31 | C30 | C29 | CA | 170.2° | 180.0° |
C31 | C30 | C29 | H18 | 119.3° | 120.0° |
C31 | C30 | C29 | H19 | 119.3° | 120.0° |
C31 | C30 | C29 | H16 | 49.8° | 60.0° |
C31 | C30 | C29 | H17 | 69.3° | 60.0° |
C31 | C30 | H18 | H19 | 122.1° | 120.0° |
CA | C29 | C30 | H16 | 120.5° | 120.0° |
CA | C29 | C30 | H17 | 120.5° | 120.0° |
C29 | CA | N | H15 | 120.1° | 120.0° |
CA | C29 | H16 | H17 | 118.5° | 119.9° |
CA | C29 | C30 | H18 | 50.9° | 60.0° |
CA | C29 | C30 | H19 | 70.5° | 60.0° |
C29 | CA | N | H20 | 58.9° | 176.0° |
C29 | CA | N | H21 | 178.9° | 60.0° |
C29 | CA | C | OXT | 100.0° | 79.7° |
C30 | C29 | CA | N | 49.1° | 65.0° |
C30 | C29 | CA | H15 | 71.6° | 55.0° |
C30 | C29 | H16 | H17 | 118.6° | 120.0° |
C29 | C30 | H18 | H19 | 122.1° | 120.0° |
N | CA | C29 | H16 | 71.4° | 55.0° |
N | CA | C29 | H17 | 169.6° | 175.0° |
CA | N | H20 | H21 | 120.0° | 124.0° |
N | CA | C | OXT | 137.1° | 160.3° |
H2 | N18 | C19 | H5 | 60.0° | 60.0° |
H2 | N18 | C19 | H6 | 60.0° | 60.0° |
H3 | N18 | C19 | H5 | 60.0° | 64.0° |
H3 | N18 | C19 | H6 | 180.0° | 176.0° |
H5 | C19 | C20 | H7 | 124.0° | 180.0° |
H5 | C19 | C20 | H8 | 4.9° | 60.1° |
H6 | C19 | C20 | H7 | 116.0° | 60.0° |
H6 | C19 | C20 | H8 | 124.8° | 180.0° |
H7 | C20 | C21 | H9 | 92.4° | 180.0° |
H7 | C20 | C21 | H10 | 27.9° | 60.0° |
H8 | C20 | C21 | H9 | 148.5° | 60.1° |
H8 | C20 | C21 | H10 | 91.2° | 180.0° |
H9 | C21 | C22 | H11 | 169.9° | 180.0° |
H9 | C21 | C22 | H12 | 70.1° | 60.1° |
H10 | C21 | C22 | H11 | 49.6° | 60.0° |
H10 | C21 | C22 | H12 | 169.6° | NaN° |
H11 | C22 | C23 | H13 | 90.0° | 180.0° |
H11 | C22 | C23 | H14 | 30.3° | 60.0° |
H12 | C22 | C23 | H13 | 149.9° | 60.0° |
H12 | C22 | C23 | H14 | 89.7° | 180.0° |
H15 | CA | C29 | H16 | 167.9° | 175.0° |
H15 | CA | C29 | H17 | 48.9° | 65.1° |
H15 | CA | N | H20 | 61.2° | 56.0° |
H15 | CA | N | H21 | 58.8° | 180.0° |
H15 | CA | C | OXT | 17.9° | 40.3° |
H16 | C29 | C30 | H18 | 69.5° | 180.0° |
H16 | C29 | C30 | H19 | 169.0° | 60.1° |
H17 | C29 | C30 | H18 | 171.4° | 60.0° |
H17 | C29 | C30 | H19 | 50.0° | 180.0° |