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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
TOL TOL 'TOLRESTAT ' non-polymer 37 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TOL
#
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
TOL O3 O OC -0.500 0.000 0.000 0.000
TOL C16 C C 0.000 -1.236 0.166 -0.102
TOL O2 O OC -0.500 -1.779 0.139 -1.229
TOL C15 C CH2 0.000 -2.070 0.399 1.130
TOL H151 H H 0.000 -1.723 1.301 1.638
TOL H152 H H 0.000 -1.973 -0.456 1.802
TOL N1 N N 0.000 -3.475 0.563 0.745
TOL C14 C CH3 0.000 -3.999 1.895 0.437
TOL H143 H H 0.000 -3.971 2.498 1.309
TOL H142 H H 0.000 -3.407 2.344 -0.319
TOL H141 H H 0.000 -4.999 1.814 0.098
TOL C13 C C 0.000 -4.284 -0.511 0.675
TOL S1 S S1 0.000 -3.710 -2.048 1.165
TOL C8 C CR6 0.000 -5.663 -0.365 0.179
TOL C9 C CR16 0.000 -5.933 -0.407 -1.183
TOL H9 H H 0.000 -5.122 -0.550 -1.887
TOL C10 C CR16 0.000 -7.232 -0.268 -1.650
TOL H10 H H 0.000 -7.415 -0.305 -2.717
TOL C11 C CR16 0.000 -8.283 -0.085 -0.803
TOL H11 H H 0.000 -9.283 0.021 -1.205
TOL C12 C CR66 0.000 -8.083 -0.034 0.587
TOL C2 C CR6 0.000 -9.158 0.148 1.472
TOL C1 C CT 0.000 -10.561 0.291 0.940
TOL F3 F F 0.000 -10.603 1.336 0.010
TOL F2 F F 0.000 -11.434 0.574 1.996
TOL F1 F F 0.000 -10.950 -0.900 0.320
TOL C7 C CR66 0.000 -6.773 -0.170 1.107
TOL C6 C CR16 0.000 -6.568 -0.118 2.491
TOL H6 H H 0.000 -5.569 -0.222 2.898
TOL C5 C CR16 0.000 -7.630 0.064 3.324
TOL H5 H H 0.000 -7.469 0.104 4.394
TOL C3 C CR6 0.000 -8.924 0.200 2.816
TOL O1 O O2 0.000 -9.965 0.382 3.671
TOL C4 C CH3 0.000 -9.419 0.387 4.991
TOL H43 H H 0.000 -8.936 -0.538 5.177
TOL H42 H H 0.000 -8.717 1.175 5.080
TOL H41 H H 0.000 -10.197 0.526 5.695
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
TOL O3 n/a C16 START
TOL C16 O3 C15 .
TOL O2 C16 . .
TOL C15 C16 N1 .
TOL H151 C15 . .
TOL H152 C15 . .
TOL N1 C15 C13 .
TOL C14 N1 H141 .
TOL H143 C14 . .
TOL H142 C14 . .
TOL H141 C14 . .
TOL C13 N1 C8 .
TOL S1 C13 . .
TOL C8 C13 C9 .
TOL C9 C8 C10 .
TOL H9 C9 . .
TOL C10 C9 C11 .
TOL H10 C10 . .
TOL C11 C10 C12 .
TOL H11 C11 . .
TOL C12 C11 C7 .
TOL C2 C12 C1 .
TOL C1 C2 F1 .
TOL F3 C1 . .
TOL F2 C1 . .
TOL F1 C1 . .
TOL C7 C12 C6 .
TOL C6 C7 C5 .
TOL H6 C6 . .
TOL C5 C6 C3 .
TOL H5 C5 . .
TOL C3 C5 O1 .
TOL O1 C3 C4 .
TOL C4 O1 H41 .
TOL H43 C4 . .
TOL H42 C4 . .
TOL H41 C4 . END
TOL C2 C3 . ADD
TOL C7 C8 . 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
TOL F1 C1 single 1.320 0.020
TOL F2 C1 single 1.320 0.020
TOL F3 C1 single 1.320 0.020
TOL C1 C2 single 1.500 0.020
TOL C2 C3 double 1.487 0.020
TOL C2 C12 single 1.490 0.020
TOL O1 C3 single 1.370 0.020
TOL C3 C5 single 1.390 0.020
TOL C4 O1 single 1.426 0.020
TOL H41 C4 single 1.059 0.020
TOL H42 C4 single 1.059 0.020
TOL H43 C4 single 1.059 0.020
TOL C5 C6 double 1.390 0.020
TOL H5 C5 single 1.083 0.020
TOL C6 C7 single 1.390 0.020
TOL H6 C6 single 1.083 0.020
TOL C7 C8 double 1.490 0.020
TOL C7 C12 single 1.490 0.020
TOL C9 C8 single 1.390 0.020
TOL C8 C13 single 1.500 0.020
TOL C10 C9 double 1.390 0.020
TOL H9 C9 single 1.083 0.020
TOL C11 C10 single 1.390 0.020
TOL H10 C10 single 1.083 0.020
TOL C12 C11 double 1.390 0.020
TOL H11 C11 single 1.083 0.020
TOL S1 C13 double 1.565 0.020
TOL C13 N1 single 1.330 0.020
TOL C14 N1 single 1.455 0.020
TOL N1 C15 single 1.455 0.020
TOL H141 C14 single 1.059 0.020
TOL H142 C14 single 1.059 0.020
TOL H143 C14 single 1.059 0.020
TOL C15 C16 single 1.510 0.020
TOL H151 C15 single 1.092 0.020
TOL H152 C15 single 1.092 0.020
TOL O2 C16 deloc 1.250 0.020
TOL C16 O3 deloc 1.250 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
TOL O3 C16 O2 123.000 3.000
TOL O3 C16 C15 118.500 3.000
TOL O2 C16 C15 118.500 3.000
TOL C16 C15 H151 109.470 3.000
TOL C16 C15 H152 109.470 3.000
TOL C16 C15 N1 109.500 3.000
TOL H151 C15 H152 107.900 3.000
TOL H151 C15 N1 109.470 3.000
TOL H152 C15 N1 109.470 3.000
TOL C15 N1 C14 120.000 3.000
TOL C15 N1 C13 127.000 3.000
TOL C14 N1 C13 127.000 3.000
TOL N1 C14 H143 109.470 3.000
TOL N1 C14 H142 109.470 3.000
TOL N1 C14 H141 109.470 3.000
TOL H143 C14 H142 109.470 3.000
TOL H143 C14 H141 109.470 3.000
TOL H142 C14 H141 109.470 3.000
TOL N1 C13 S1 120.000 3.000
TOL N1 C13 C8 120.000 3.000
TOL S1 C13 C8 120.000 3.000
TOL C13 C8 C9 120.000 3.000
TOL C13 C8 C7 120.000 3.000
TOL C9 C8 C7 120.000 3.000
TOL C8 C9 H9 120.000 3.000
TOL C8 C9 C10 120.000 3.000
TOL H9 C9 C10 120.000 3.000
TOL C9 C10 H10 120.000 3.000
TOL C9 C10 C11 120.000 3.000
TOL H10 C10 C11 120.000 3.000
TOL C10 C11 H11 120.000 3.000
TOL C10 C11 C12 120.000 3.000
TOL H11 C11 C12 120.000 3.000
TOL C11 C12 C2 120.000 3.000
TOL C11 C12 C7 120.000 3.000
TOL C2 C12 C7 120.000 3.000
TOL C12 C2 C1 120.000 3.000
TOL C12 C2 C3 120.000 3.000
TOL C1 C2 C3 120.000 3.000
TOL C2 C1 F3 109.470 3.000
TOL C2 C1 F2 109.470 3.000
TOL C2 C1 F1 109.470 3.000
TOL F3 C1 F2 109.470 3.000
TOL F3 C1 F1 109.470 3.000
TOL F2 C1 F1 109.470 3.000
TOL C12 C7 C6 120.000 3.000
TOL C12 C7 C8 120.000 3.000
TOL C6 C7 C8 120.000 3.000
TOL C7 C6 H6 120.000 3.000
TOL C7 C6 C5 120.000 3.000
TOL H6 C6 C5 120.000 3.000
TOL C6 C5 H5 120.000 3.000
TOL C6 C5 C3 120.000 3.000
TOL H5 C5 C3 120.000 3.000
TOL C5 C3 O1 120.000 3.000
TOL C5 C3 C2 120.000 3.000
TOL O1 C3 C2 120.000 3.000
TOL C3 O1 C4 120.000 3.000
TOL O1 C4 H43 109.470 3.000
TOL O1 C4 H42 109.470 3.000
TOL O1 C4 H41 109.470 3.000
TOL H43 C4 H42 109.470 3.000
TOL H43 C4 H41 109.470 3.000
TOL H42 C4 H41 109.470 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
TOL var_1 O3 C16 C15 N1 179.977 20.000 3
TOL var_2 C16 C15 N1 C13 89.991 20.000 1
TOL var_3 C15 N1 C14 H141 174.981 20.000 1
TOL CONST_1 C15 N1 C13 C8 180.000 0.000 0
TOL var_4 N1 C13 C8 C9 85.127 20.000 1
TOL CONST_2 C13 C8 C9 C10 180.000 0.000 0
TOL CONST_3 C8 C9 C10 C11 0.000 0.000 0
TOL CONST_4 C9 C10 C11 C12 0.000 0.000 0
TOL CONST_5 C10 C11 C12 C7 0.000 0.000 0
TOL CONST_6 C11 C12 C2 C1 0.000 0.000 0
TOL CONST_7 C12 C2 C3 C5 0.000 0.000 0
TOL var_5 C12 C2 C1 F1 65.010 20.000 1
TOL CONST_8 C11 C12 C7 C6 180.000 0.000 0
TOL CONST_9 C12 C7 C8 C13 180.000 0.000 0
TOL CONST_10 C12 C7 C6 C5 0.000 0.000 0
TOL CONST_11 C7 C6 C5 C3 0.000 0.000 0
TOL CONST_12 C6 C5 C3 O1 180.000 0.000 0
TOL var_6 C5 C3 O1 C4 -0.052 20.000 1
TOL var_7 C3 O1 C4 H41 -179.986 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
TOL chir_01 C1 F1 F2 F3 positiv
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
TOL plan-1 C2 0.020
TOL plan-1 C1 0.020
TOL plan-1 C3 0.020
TOL plan-1 C12 0.020
TOL plan-1 C5 0.020
TOL plan-1 C6 0.020
TOL plan-1 O1 0.020
TOL plan-1 H5 0.020
TOL plan-1 C7 0.020
TOL plan-1 H6 0.020
TOL plan-1 C8 0.020
TOL plan-1 C9 0.020
TOL plan-1 C10 0.020
TOL plan-1 C11 0.020
TOL plan-1 C13 0.020
TOL plan-1 H9 0.020
TOL plan-1 H10 0.020
TOL plan-1 H11 0.020
TOL plan-2 C13 0.020
TOL plan-2 C8 0.020
TOL plan-2 S1 0.020
TOL plan-2 N1 0.020
TOL plan-3 N1 0.020
TOL plan-3 C13 0.020
TOL plan-3 C14 0.020
TOL plan-3 C15 0.020
TOL plan-4 C16 0.020
TOL plan-4 C15 0.020
TOL plan-4 O2 0.020
TOL plan-4 O3 0.020
# ------------------------------------------------------
|
