NAME eza IO_STRING eza Z TYPE LIGAND AA UNK PROPERTIES LIGAND CHARGED METALBINDING SC_ORBITALS ATOM C3 aroC X 0.05 ATOM C2 aroC X 0.09 ATOM N2 Nhis X -0.22 ATOM C1 aroC X 0.18 ATOM S1 S X -0.19 ATOM N1 Ntrp X -0.16 ATOM HN1 Hpol X -0.32 ATOM O1 OOC X -0.20 ATOM O2 OOC X -0.20 ATOM S2 S X -0.05 ATOM C7 aroC X 0.02 ATOM C6 aroC X 0.04 ATOM C5 aroC X 0.14 ATOM O3 OH X -0.48 ATOM C8 CH1 X 0.21 ATOM C9 CH1 X 0.05 ATOM C4 aroC X 0.04 BOND_TYPE C1 S1 1 BOND_TYPE C1 N2 ar BOND_TYPE C1 S2 4 BOND_TYPE HN1 N1 1 BOND_TYPE N1 S1 am BOND_TYPE O1 S1 2 BOND_TYPE S1 O2 2 BOND_TYPE C2 N2 ar BOND_TYPE C2 C3 ar BOND_TYPE C2 C7 ar BOND_TYPE S2 C3 ar BOND_TYPE C3 C4 ar BOND_TYPE O3 C5 1 BOND_TYPE O3 C8 1 BOND_TYPE C4 C5 ar BOND_TYPE C5 C6 ar BOND_TYPE C6 C7 ar BOND_TYPE C8 C9 1 CHI 1 N2 C1 S1 N1 CHI 2 C6 C5 O3 C8 CHI 3 C5 O3 C8 C9 METAL_BINDING_ATOMS N1 NBR_ATOM C3 NBR_RADIUS 6.754254 CHARGE N1 FORMAL -1 NET_FORMAL_CHARGE -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 HN1 -39.113585 70.481884 1.009636 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 C4 177.427524 56.846513 1.418198 C5 C6 O3