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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
STL STL 'RESVERATROL ' non-polymer 29 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_STL
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
STL O3 O OH1 0.000 0.000 0.000 0.000
STL HO3 H H 0.000 0.283 0.912 0.150
STL C1 C CR6 0.000 -1.202 -0.003 -0.634
STL C6 C CR16 0.000 -2.373 0.001 0.105
STL H6 H H 0.000 -2.332 0.010 1.187
STL C5 C CR6 0.000 -3.608 -0.008 -0.547
STL C4 C CR16 0.000 -3.655 -0.009 -1.943
STL H4 H H 0.000 -4.610 -0.012 -2.453
STL C3 C CR6 0.000 -2.478 -0.006 -2.673
STL O2 O OH1 0.000 -2.523 -0.007 -4.032
STL HO2 H H 0.000 -2.535 0.905 -4.353
STL C2 C CR16 0.000 -1.254 -0.004 -2.020
STL H2 H H 0.000 -0.336 -0.003 -2.594
STL C7 C C1 0.000 -4.856 -0.011 0.235
STL H7 H H 0.000 -5.808 -0.013 -0.270
STL C8 C C1 0.000 -4.809 -0.010 1.576
STL H8 H H 0.000 -3.858 -0.008 2.081
STL C9 C CR6 0.000 -6.058 -0.013 2.357
STL C14 C CR16 0.000 -7.293 -0.015 1.705
STL H14 H H 0.000 -7.335 -0.010 0.622
STL C13 C CR16 0.000 -8.459 -0.022 2.440
STL H13 H H 0.000 -9.417 -0.033 1.935
STL C12 C CR6 0.000 -8.407 -0.016 3.828
STL O1 O OH1 0.000 -9.558 -0.018 4.549
STL HO1 H H 0.000 -9.833 0.894 4.719
STL C11 C CR16 0.000 -7.182 -0.015 4.481
STL H11 H H 0.000 -7.146 -0.015 5.564
STL C10 C CR16 0.000 -6.011 -0.012 3.755
STL H10 H H 0.000 -5.056 -0.009 4.265
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
STL O3 n/a C1 START
STL HO3 O3 . .
STL C1 O3 C6 .
STL C6 C1 C5 .
STL H6 C6 . .
STL C5 C6 C7 .
STL C4 C5 C3 .
STL H4 C4 . .
STL C3 C4 C2 .
STL O2 C3 HO2 .
STL HO2 O2 . .
STL C2 C3 H2 .
STL H2 C2 . .
STL C7 C5 C8 .
STL H7 C7 . .
STL C8 C7 C9 .
STL H8 C8 . .
STL C9 C8 C14 .
STL C14 C9 C13 .
STL H14 C14 . .
STL C13 C14 C12 .
STL H13 C13 . .
STL C12 C13 C11 .
STL O1 C12 HO1 .
STL HO1 O1 . .
STL C11 C12 C10 .
STL H11 C11 . .
STL C10 C11 H10 .
STL H10 C10 . END
STL C1 C2 . ADD
STL C9 C10 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
STL C1 C2 double 1.390 0.020
STL C6 C1 single 1.390 0.020
STL C1 O3 single 1.362 0.020
STL C2 C3 single 1.390 0.020
STL H2 C2 single 1.083 0.020
STL C3 C4 double 1.390 0.020
STL O2 C3 single 1.362 0.020
STL C4 C5 single 1.390 0.020
STL H4 C4 single 1.083 0.020
STL C5 C6 double 1.390 0.020
STL C7 C5 single 1.480 0.020
STL H6 C6 single 1.083 0.020
STL C8 C7 double 1.330 0.020
STL H7 C7 single 1.077 0.020
STL C9 C8 single 1.480 0.020
STL H8 C8 single 1.077 0.020
STL C9 C10 double 1.390 0.020
STL C14 C9 single 1.390 0.020
STL C10 C11 single 1.390 0.020
STL H10 C10 single 1.083 0.020
STL C11 C12 double 1.390 0.020
STL H11 C11 single 1.083 0.020
STL C12 C13 single 1.390 0.020
STL O1 C12 single 1.362 0.020
STL C13 C14 double 1.390 0.020
STL H13 C13 single 1.083 0.020
STL H14 C14 single 1.083 0.020
STL HO1 O1 single 0.967 0.020
STL HO2 O2 single 0.967 0.020
STL HO3 O3 single 0.967 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
STL HO3 O3 C1 109.470 3.000
STL O3 C1 C6 120.000 3.000
STL O3 C1 C2 120.000 3.000
STL C6 C1 C2 120.000 3.000
STL C1 C6 H6 120.000 3.000
STL C1 C6 C5 120.000 3.000
STL H6 C6 C5 120.000 3.000
STL C6 C5 C4 120.000 3.000
STL C6 C5 C7 120.000 3.000
STL C4 C5 C7 120.000 3.000
STL C5 C4 H4 120.000 3.000
STL C5 C4 C3 120.000 3.000
STL H4 C4 C3 120.000 3.000
STL C4 C3 O2 120.000 3.000
STL C4 C3 C2 120.000 3.000
STL O2 C3 C2 120.000 3.000
STL C3 O2 HO2 109.470 3.000
STL C3 C2 H2 120.000 3.000
STL C3 C2 C1 120.000 3.000
STL H2 C2 C1 120.000 3.000
STL C5 C7 H7 120.000 3.000
STL C5 C7 C8 120.000 3.000
STL H7 C7 C8 120.000 3.000
STL C7 C8 H8 120.000 3.000
STL C7 C8 C9 120.000 3.000
STL H8 C8 C9 120.000 3.000
STL C8 C9 C14 120.000 3.000
STL C8 C9 C10 120.000 3.000
STL C14 C9 C10 120.000 3.000
STL C9 C14 H14 120.000 3.000
STL C9 C14 C13 120.000 3.000
STL H14 C14 C13 120.000 3.000
STL C14 C13 H13 120.000 3.000
STL C14 C13 C12 120.000 3.000
STL H13 C13 C12 120.000 3.000
STL C13 C12 O1 120.000 3.000
STL C13 C12 C11 120.000 3.000
STL O1 C12 C11 120.000 3.000
STL C12 O1 HO1 109.470 3.000
STL C12 C11 H11 120.000 3.000
STL C12 C11 C10 120.000 3.000
STL H11 C11 C10 120.000 3.000
STL C11 C10 H10 120.000 3.000
STL C11 C10 C9 120.000 3.000
STL H10 C10 C9 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
STL var_1 HO3 O3 C1 C6 -89.721 20.000 1
STL CONST_1 O3 C1 C2 C3 180.000 0.000 0
STL CONST_2 O3 C1 C6 C5 180.000 0.000 0
STL CONST_3 C1 C6 C5 C7 180.000 0.000 0
STL CONST_4 C6 C5 C4 C3 0.000 0.000 0
STL CONST_5 C5 C4 C3 C2 0.000 0.000 0
STL var_2 C4 C3 O2 HO2 89.996 20.000 1
STL CONST_6 C4 C3 C2 C1 0.000 0.000 0
STL var_3 C6 C5 C7 C8 -0.282 20.000 1
STL CONST_7 C5 C7 C8 C9 -180.000 0.000 0
STL var_4 C7 C8 C9 C14 -0.050 20.000 1
STL CONST_8 C8 C9 C10 C11 180.000 0.000 0
STL CONST_9 C8 C9 C14 C13 180.000 0.000 0
STL CONST_10 C9 C14 C13 C12 0.000 0.000 0
STL CONST_11 C14 C13 C12 C11 0.000 0.000 0
STL var_5 C13 C12 O1 HO1 -90.222 20.000 1
STL CONST_12 C13 C12 C11 C10 0.000 0.000 0
STL CONST_13 C12 C11 C10 C9 0.000 0.000 0
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
STL plan-1 C1 0.020
STL plan-1 C2 0.020
STL plan-1 C6 0.020
STL plan-1 O3 0.020
STL plan-1 C3 0.020
STL plan-1 C4 0.020
STL plan-1 C5 0.020
STL plan-1 H2 0.020
STL plan-1 O2 0.020
STL plan-1 H4 0.020
STL plan-1 C7 0.020
STL plan-1 H6 0.020
STL plan-1 H7 0.020
STL plan-2 C7 0.020
STL plan-2 C5 0.020
STL plan-2 C8 0.020
STL plan-2 H7 0.020
STL plan-2 C9 0.020
STL plan-2 H8 0.020
STL plan-3 C9 0.020
STL plan-3 C8 0.020
STL plan-3 C10 0.020
STL plan-3 C14 0.020
STL plan-3 C11 0.020
STL plan-3 C12 0.020
STL plan-3 C13 0.020
STL plan-3 H10 0.020
STL plan-3 H11 0.020
STL plan-3 O1 0.020
STL plan-3 H13 0.020
STL plan-3 H14 0.020
STL plan-3 H8 0.020
# ------------------------------------------------------
|
