NAME DHD IO_STRING DHD X TYPE LIGAND AA UNK ATOM C8 CH1 X -0.03 ATOM C7 COO X 0.68 ATOM O4 OOC X -0.70 ATOM C4 aroC X -0.06 ATOM C3 aroC X -0.06 ATOM C2 aroC X -0.06 ATOM C1 aroC X -0.06 ATOM O3 OH X -0.60 ATOM H10 Hpol X 0.49 ATOM C6 aroC X -0.06 ATOM C5 aroC X -0.06 ATOM O1 Oaro X -0.60 ATOM C9 CH2 X -0.12 ATOM H11 Hapo X 0.15 ATOM H12 Hapo X 0.15 ATOM H3 Haro X 0.17 ATOM H1 Haro X 0.17 ATOM H2 Haro X 0.17 ATOM C10 aroC X -0.06 ATOM C11 aroC X -0.06 ATOM C12 aroC X -0.06 ATOM C13 aroC X -0.06 ATOM O2 OH X -0.60 ATOM H9 Hpol X 0.49 ATOM C14 aroC X -0.06 ATOM C15 aroC X -0.06 ATOM H8 Haro X 0.17 ATOM H7 Haro X 0.17 ATOM H6 Haro X 0.17 ATOM H5 Haro X 0.17 ATOM H4 Hapo X 0.15 BOND_TYPE O1 C5 1 BOND_TYPE O1 C9 1 BOND_TYPE O2 C13 1 BOND_TYPE O2 H9 1 BOND_TYPE O3 C1 1 BOND_TYPE O3 H10 1 BOND_TYPE O4 C7 2 BOND_TYPE C1 C2 4 BOND_TYPE C1 C6 4 BOND_TYPE C2 C3 4 BOND_TYPE C2 H1 1 BOND_TYPE C3 C4 4 BOND_TYPE C3 H2 1 BOND_TYPE C4 C5 4 BOND_TYPE C4 C7 1 BOND_TYPE C5 C6 4 BOND_TYPE C6 H3 1 BOND_TYPE C7 C8 1 BOND_TYPE C8 C9 1 BOND_TYPE C8 C10 1 BOND_TYPE C8 H4 1 BOND_TYPE C9 H11 1 BOND_TYPE C9 H12 1 BOND_TYPE C10 C11 4 BOND_TYPE C10 C15 4 BOND_TYPE C11 C12 4 BOND_TYPE C11 H5 1 BOND_TYPE C12 C13 4 BOND_TYPE C12 H6 1 BOND_TYPE C13 C14 4 BOND_TYPE C14 C15 4 BOND_TYPE C14 H7 1 BOND_TYPE C15 H8 1 CHI 1 C12 C13 O2 H9 PROTON_CHI 1 SAMPLES 2 0 180 EXTRA 1 20 CHI 2 C2 C1 O3 H10 PROTON_CHI 2 SAMPLES 2 0 180 EXTRA 1 20 CHI 3 C7 C8 C10 C11 NBR_ATOM C8 NBR_RADIUS 7.343731 ICOOR_INTERNAL C8 0.000000 0.000000 0.000000 C8 C7 O4 ICOOR_INTERNAL C7 0.000000 180.000000 1.471539 C8 C7 O4 ICOOR_INTERNAL O4 0.000001 58.234418 1.252528 C7 C8 O4 ICOOR_INTERNAL C4 176.466636 67.896908 1.453736 C7 C8 O4 ICOOR_INTERNAL C3 171.779245 63.996622 1.415065 C4 C7 C8 ICOOR_INTERNAL C2 -172.895112 62.534797 1.444907 C3 C4 C7 ICOOR_INTERNAL C1 12.722761 57.753096 1.385088 C2 C3 C4 ICOOR_INTERNAL O3 173.618121 55.692747 1.344801 C1 C2 C3 ICOOR_INTERNAL H10 -27.635323 64.451814 0.944688 O3 C1 C2 ICOOR_INTERNAL C6 176.225738 60.891121 1.430230 C1 C2 O3 ICOOR_INTERNAL C5 -0.976387 60.533313 1.406055 C6 C1 C2 ICOOR_INTERNAL O1 -170.729646 55.516780 1.370694 C5 C6 C1 ICOOR_INTERNAL C9 166.349031 63.755358 1.446691 O1 C5 C6 ICOOR_INTERNAL H11 -53.380180 69.007314 1.089527 C9 O1 C5 ICOOR_INTERNAL H12 -120.147254 80.830449 1.090654 C9 O1 H11 ICOOR_INTERNAL H3 -178.477960 52.102025 1.079767 C6 C1 C5 ICOOR_INTERNAL H1 178.290828 65.935427 1.080347 C2 C3 C1 ICOOR_INTERNAL H2 -177.875709 62.915443 1.079404 C3 C4 C2 ICOOR_INTERNAL C10 92.385281 67.811662 1.555791 C8 C7 O4 ICOOR_INTERNAL C11 113.319073 59.193164 1.441827 C10 C8 C7 ICOOR_INTERNAL C12 174.480947 62.299733 1.426211 C11 C10 C8 ICOOR_INTERNAL C13 1.572921 60.331632 1.429523 C12 C11 C10 ICOOR_INTERNAL O2 -163.869922 62.974962 1.339627 C13 C12 C11 ICOOR_INTERNAL H9 163.262440 76.318856 0.944653 O2 C13 C12 ICOOR_INTERNAL C14 166.566741 58.715413 1.382954 C13 C12 O2 ICOOR_INTERNAL C15 -4.769067 59.446776 1.425225 C14 C13 C12 ICOOR_INTERNAL H8 -164.517125 60.822885 1.079632 C15 C14 C13 ICOOR_INTERNAL H7 -169.415819 67.067633 1.080477 C14 C13 C15 ICOOR_INTERNAL H6 175.125653 52.325278 1.080599 C12 C11 C13 ICOOR_INTERNAL H5 172.959458 55.147863 1.080144 C11 C10 C12 ICOOR_INTERNAL H4 -110.826774 72.344097 1.090155 C8 C7 C10