NAME eza IO_STRING eza Z TYPE LIGAND AA UNK PROPERTIES LIGAND CHARGED NEGATIVE_CHARGE AROMATIC METALBINDING ATOM C3 aroC X -0.01 ATOM C2 aroC X -0.01 ATOM N2 Nhis X -0.42 ATOM C1 aroC X -0.01 ATOM S1 S X -0.05 ATOM N1 Ntrp X -0.50 ATOM H1 Hpol X 0.54 ATOM O1 OOC X -0.65 ATOM O2 OOC X -0.65 ATOM S2 S X -0.05 ATOM C7 aroC X -0.01 ATOM C6 aroC X -0.01 ATOM C5 aroC X -0.01 ATOM O3 OH X -0.55 ATOM C8 CH2 X -0.07 ATOM C9 CH3 X -0.16 ATOM H7 Hapo X 0.20 ATOM H8 Hapo X 0.20 ATOM H9 Hapo X 0.20 ATOM H5 Hapo X 0.20 ATOM H6 Hapo X 0.20 ATOM C4 aroC X -0.01 ATOM H2 Haro X 0.22 ATOM H3 Haro X 0.22 ATOM H4 Haro X 0.22 BOND_TYPE C1 S1 1 BOND_TYPE C1 N2 4 BOND_TYPE C1 S2 4 BOND_TYPE N1 S1 1 BOND_TYPE N1 H1 1 BOND_TYPE O1 S1 2 BOND_TYPE S1 O2 2 BOND_TYPE C2 N2 4 BOND_TYPE C2 C3 4 BOND_TYPE C2 C7 4 BOND_TYPE S2 C3 4 BOND_TYPE C3 C4 4 BOND_TYPE O3 C5 1 BOND_TYPE O3 C8 1 BOND_TYPE C4 C5 4 BOND_TYPE C4 H2 1 BOND_TYPE C5 C6 4 BOND_TYPE C6 C7 4 BOND_TYPE C6 H3 1 BOND_TYPE C7 H4 1 BOND_TYPE C8 C9 1 BOND_TYPE C8 H5 1 BOND_TYPE C8 H6 1 BOND_TYPE C9 H7 1 BOND_TYPE C9 H8 1 BOND_TYPE C9 H9 1 CONNECT N1 CHI 1 C1 S1 N1 H1 PROTON_CHI 1 SAMPLES 2 0 180 EXTRA 1 20 CHI 2 N2 C1 S1 N1 CHI 3 C6 C5 O3 C8 CHI 4 C5 O3 C8 C9 NBR_ATOM C3 NBR_RADIUS 7.362307 METAL_BINDING_ATOMS N1 CHARGE N1 FORMAL -1 ICOOR_INTERNAL C3 0.000000 0.000000 0.000000 C3 C2 N2 ICOOR_INTERNAL C2 0.000000 180.000000 1.362894 C3 C2 N2 ICOOR_INTERNAL N2 0.000000 64.195449 1.397728 C2 C3 N2 ICOOR_INTERNAL C1 -0.248505 72.044191 1.341093 N2 C2 C3 ICOOR_INTERNAL S1 -177.782145 60.410212 1.779695 C1 N2 C2 ICOOR_INTERNAL N1 -57.697293 71.529171 1.619809 S1 C1 N2 ICOOR_INTERNAL CONN1 -118.358802 63.892121 1.957637 N1 S1 C1 ICOOR_INTERNAL H1 -63.281190 70.540141 1.020122 N1 S1 C1 ICOOR_INTERNAL O1 -115.765936 78.360427 1.442728 S1 C1 N1 ICOOR_INTERNAL O2 -123.441582 74.091047 1.461985 S1 C1 O1 ICOOR_INTERNAL S2 178.017160 64.119913 1.653966 C1 N2 S1 ICOOR_INTERNAL C7 179.663909 57.317431 1.429179 C2 C3 N2 ICOOR_INTERNAL C6 -1.586397 64.280622 1.369435 C7 C2 C3 ICOOR_INTERNAL C5 3.166147 58.042463 1.391575 C6 C7 C2 ICOOR_INTERNAL O3 179.523089 63.295784 1.401272 C5 C6 C7 ICOOR_INTERNAL C8 177.175945 60.292208 1.430368 O3 C5 C6 ICOOR_INTERNAL C9 -175.840736 75.297087 1.543002 C8 O3 C5 ICOOR_INTERNAL H7 -58.020996 70.529534 1.070204 C9 C8 O3 ICOOR_INTERNAL H8 -120.003888 70.535357 1.069773 C9 C8 H7 ICOOR_INTERNAL H9 -119.973838 70.557019 1.069563 C9 C8 H8 ICOOR_INTERNAL H5 -119.243407 69.348211 1.069823 C8 O3 C9 ICOOR_INTERNAL H6 -118.774818 67.732961 1.070286 C8 O3 H5 ICOOR_INTERNAL C4 177.427524 56.846513 1.418198 C5 C6 O3 ICOOR_INTERNAL H2 -178.967177 57.037704 1.032542 C4 C5 C6 ICOOR_INTERNAL H3 -179.973045 60.976010 1.032421 C6 C7 C5 ICOOR_INTERNAL H4 179.970243 57.850918 1.032212 C7 C2 C6