NAME eza IO_STRING eza Z TYPE LIGAND AA UNK ATOM C3 aroC X 0.03 ATOM C2 aroC X 0.03 ATOM N2 Nhis X -0.38 ATOM C1 aroC X 0.03 ATOM S1 S X -0.01 ATOM N1 N NG3 -0.46 ATOM H1 Hpol X 0.58 ATOM O1 OOC X -0.61 ATOM O2 OOC X -0.61 ATOM S2 S X -0.01 ATOM C7 aroC X 0.03 ATOM C6 aroC X 0.03 ATOM C5 aroC X 0.03 ATOM O3 OH X -0.51 ATOM C8 CH2 X -0.03 ATOM C9 CH3 X -0.12 ATOM H7 Hapo X 0.24 ATOM H8 Hapo X 0.24 ATOM H9 Hapo X 0.24 ATOM H5 Hapo X 0.24 ATOM H6 Hapo X 0.24 ATOM C4 aroC X 0.03 ATOM H2 Haro X 0.26 ATOM H3 Haro X 0.26 ATOM H4 Haro X 0.26 BOND_TYPE C1 S1 1 BOND_TYPE C1 N2 4 BOND_TYPE C1 S2 4 BOND_TYPE H1 N1 1 BOND_TYPE N1 S1 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 H2 C4 1 BOND_TYPE C4 C5 4 BOND_TYPE C5 C6 4 BOND_TYPE H3 C6 1 BOND_TYPE C6 C7 4 BOND_TYPE H4 C7 1 BOND_TYPE H5 C8 1 BOND_TYPE H6 C8 1 BOND_TYPE C8 C9 1 BOND_TYPE H7 C9 1 BOND_TYPE H8 C9 1 BOND_TYPE H9 C9 1 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 7.377524 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 H1 -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 H7 20.384957 70.569141 1.089628 C9 C8 O3 ICOOR_INTERNAL H8 119.961451 70.496748 1.090236 C9 C8 H7 ICOOR_INTERNAL H9 120.096311 70.516332 1.090185 C9 C8 H8 ICOOR_INTERNAL H5 -121.971126 67.760995 1.090532 C8 O3 C9 ICOOR_INTERNAL H6 -118.692395 69.317620 1.090011 C8 O3 H5 ICOOR_INTERNAL C4 177.427524 56.846513 1.418198 C5 C6 O3 ICOOR_INTERNAL H2 -178.983485 57.026874 1.089821 C4 C5 C6 ICOOR_INTERNAL H3 179.984709 60.969546 1.089522 C6 C7 C5 ICOOR_INTERNAL H4 179.994834 57.887338 1.090078 C7 C2 C6