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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
982 982 '3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRID' non-polymer 22 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_982
#
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
982 O22 O OC -0.500 0.000 0.000 0.000
982 C17 C C 0.000 -1.012 -0.062 0.734
982 O20 O OC -0.500 -0.888 0.007 1.977
982 C16 C CH2 0.000 -2.379 -0.217 0.119
982 H161 H H 0.000 -2.415 -1.142 -0.460
982 H162 H H 0.000 -2.581 0.631 -0.538
982 O15 O O2 0.000 -3.363 -0.263 1.155
982 C12 C CR5 0.000 -4.567 -0.403 0.546
982 C6 C CR56 0.000 -5.346 0.761 0.160
982 C1 C CR16 0.000 -5.026 2.133 0.318
982 HC1 H H 0.000 -4.095 2.430 0.785
982 C11 C CR5 0.000 -5.082 -1.651 0.283
982 C13 C C 0.000 -4.509 -2.917 0.569
982 O21 O OC -0.500 -5.119 -3.964 0.259
982 O14 O OC -0.500 -3.394 -2.985 1.133
982 S10 S S2 0.000 -6.641 -1.298 -0.505
982 C5 C CR56 0.000 -6.579 0.476 -0.470
982 N1 N NRD6 0.000 -7.397 1.421 -0.883
982 C3 C CR16 0.000 -7.105 2.698 -0.732
982 HC3 H H 0.000 -7.799 3.453 -1.080
982 C2 C CR16 0.000 -5.916 3.080 -0.129
982 HC2 H H 0.000 -5.687 4.132 -0.011
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
982 O22 n/a C17 START
982 C17 O22 C16 .
982 O20 C17 . .
982 C16 C17 O15 .
982 H161 C16 . .
982 H162 C16 . .
982 O15 C16 C12 .
982 C12 O15 C11 .
982 C6 C12 C1 .
982 C1 C6 HC1 .
982 HC1 C1 . .
982 C11 C12 S10 .
982 C13 C11 O14 .
982 O21 C13 . .
982 O14 C13 . .
982 S10 C11 C5 .
982 C5 S10 N1 .
982 N1 C5 C3 .
982 C3 N1 C2 .
982 HC3 C3 . .
982 C2 C3 HC2 .
982 HC2 C2 . END
982 C1 C2 . ADD
982 C5 C6 . 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
982 C1 C2 single 1.390 0.020
982 C1 C6 double 1.390 0.020
982 HC1 C1 single 1.083 0.020
982 C2 C3 double 1.390 0.020
982 HC2 C2 single 1.083 0.020
982 C3 N1 single 1.337 0.020
982 HC3 C3 single 1.083 0.020
982 N1 C5 double 1.355 0.020
982 C5 C6 single 1.490 0.020
982 C5 S10 single 1.695 0.020
982 C6 C12 single 1.490 0.020
982 S10 C11 single 1.745 0.020
982 C11 C12 double 1.490 0.020
982 C13 C11 single 1.490 0.020
982 C12 O15 single 1.370 0.020
982 O14 C13 deloc 1.250 0.020
982 O21 C13 deloc 1.250 0.020
982 O15 C16 single 1.426 0.020
982 C16 C17 single 1.510 0.020
982 H161 C16 single 1.092 0.020
982 H162 C16 single 1.092 0.020
982 O20 C17 deloc 1.250 0.020
982 C17 O22 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
982 O22 C17 O20 123.000 3.000
982 O22 C17 C16 118.500 3.000
982 O20 C17 C16 118.500 3.000
982 C17 C16 H161 109.470 3.000
982 C17 C16 H162 109.470 3.000
982 C17 C16 O15 109.470 3.000
982 H161 C16 H162 107.900 3.000
982 H161 C16 O15 109.470 3.000
982 H162 C16 O15 109.470 3.000
982 C16 O15 C12 120.000 3.000
982 O15 C12 C6 108.000 3.000
982 O15 C12 C11 108.000 3.000
982 C6 C12 C11 108.000 3.000
982 C12 C6 C1 126.000 3.000
982 C12 C6 C5 108.000 3.000
982 C1 C6 C5 120.000 3.000
982 C6 C1 HC1 120.000 3.000
982 C6 C1 C2 120.000 3.000
982 HC1 C1 C2 120.000 3.000
982 C12 C11 C13 117.000 3.000
982 C12 C11 S10 108.000 3.000
982 C13 C11 S10 108.000 3.000
982 C11 C13 O21 120.000 3.000
982 C11 C13 O14 120.000 3.000
982 O21 C13 O14 123.000 3.000
982 C11 S10 C5 99.163 3.000
982 S10 C5 N1 120.000 3.000
982 S10 C5 C6 120.000 3.000
982 N1 C5 C6 120.000 3.000
982 C5 N1 C3 120.000 3.000
982 N1 C3 HC3 120.000 3.000
982 N1 C3 C2 120.000 3.000
982 HC3 C3 C2 120.000 3.000
982 C3 C2 HC2 120.000 3.000
982 C3 C2 C1 120.000 3.000
982 HC2 C2 C1 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
982 var_1 O22 C17 C16 O15 179.971 20.000 3
982 var_2 C17 C16 O15 C12 -179.997 20.000 1
982 var_3 C16 O15 C12 C11 90.032 20.000 1
982 CONST_1 O15 C12 C6 C1 0.000 0.000 0
982 CONST_2 C12 C6 C1 C2 180.000 0.000 0
982 CONST_3 C6 C1 C2 C3 0.000 0.000 0
982 CONST_4 O15 C12 C11 S10 180.000 0.000 0
982 var_4 C12 C11 C13 O14 0.036 20.000 1
982 CONST_5 C12 C11 S10 C5 0.000 0.000 0
982 CONST_6 C11 S10 C5 N1 180.000 0.000 0
982 CONST_7 S10 C5 C6 C12 0.000 0.000 0
982 CONST_8 S10 C5 N1 C3 180.000 0.000 0
982 CONST_9 C5 N1 C3 C2 0.000 0.000 0
982 CONST_10 N1 C3 C2 C1 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
982 plan-1 C1 0.020
982 plan-1 C2 0.020
982 plan-1 C6 0.020
982 plan-1 HC1 0.020
982 plan-1 C3 0.020
982 plan-1 N1 0.020
982 plan-1 HC2 0.020
982 plan-1 HC3 0.020
982 plan-1 C5 0.020
982 plan-1 S10 0.020
982 plan-1 C11 0.020
982 plan-1 C12 0.020
982 plan-1 C13 0.020
982 plan-1 O15 0.020
982 plan-2 C13 0.020
982 plan-2 C11 0.020
982 plan-2 O14 0.020
982 plan-2 O21 0.020
982 plan-3 C17 0.020
982 plan-3 C16 0.020
982 plan-3 O20 0.020
982 plan-3 O22 0.020
# ------------------------------------------------------
|
