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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
M4S M4S '4-methoxybenzenesulfonamide ' non-polymer 21 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M4S
#
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
M4S O3 O OS 0.000 0.000 0.000 0.000
M4S S1 S ST 0.000 -0.811 -1.052 -0.505
M4S O2 O OS 0.000 -0.695 -2.399 -0.068
M4S N1 N NH2 0.000 -0.583 -1.071 -2.145
M4S HN1A H H 0.000 0.321 -1.321 -2.545
M4S HN1 H H 0.000 -1.342 -0.833 -2.782
M4S C5 C CR6 0.000 -2.482 -0.576 -0.216
M4S C1 C CR16 0.000 -3.470 -1.541 -0.136
M4S H1 H H 0.000 -3.215 -2.587 -0.250
M4S C7 C CR16 0.000 -2.803 0.760 -0.070
M4S H7 H H 0.000 -2.027 1.513 -0.134
M4S C4 C CR16 0.000 -4.113 1.136 0.157
M4S H4 H H 0.000 -4.364 2.183 0.272
M4S C3 C CR6 0.000 -5.106 0.172 0.237
M4S C2 C CR16 0.000 -4.781 -1.169 0.090
M4S H2 H H 0.000 -5.555 -1.924 0.153
M4S O1 O O2 0.000 -6.396 0.539 0.460
M4S C6 C CH3 0.000 -6.657 1.936 0.601
M4S H6B H H 0.000 -6.366 2.442 -0.283
M4S H6A H H 0.000 -7.692 2.088 0.769
M4S H6 H H 0.000 -6.107 2.318 1.422
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
M4S O3 n/a S1 START
M4S S1 O3 C5 .
M4S O2 S1 . .
M4S N1 S1 HN1 .
M4S HN1A N1 . .
M4S HN1 N1 . .
M4S C5 S1 C7 .
M4S C1 C5 H1 .
M4S H1 C1 . .
M4S C7 C5 C4 .
M4S H7 C7 . .
M4S C4 C7 C3 .
M4S H4 C4 . .
M4S C3 C4 O1 .
M4S C2 C3 H2 .
M4S H2 C2 . .
M4S O1 C3 C6 .
M4S C6 O1 H6 .
M4S H6B C6 . .
M4S H6A C6 . .
M4S H6 C6 . END
M4S C1 C2 . 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
M4S C1 C2 double 1.390 0.020
M4S C1 C5 single 1.390 0.020
M4S N1 S1 single 1.600 0.020
M4S O1 C3 single 1.370 0.020
M4S C6 O1 single 1.426 0.020
M4S O2 S1 double 1.436 0.020
M4S S1 O3 double 1.436 0.020
M4S C5 S1 single 1.595 0.020
M4S C2 C3 single 1.390 0.020
M4S C3 C4 double 1.390 0.020
M4S C4 C7 single 1.390 0.020
M4S C7 C5 double 1.390 0.020
M4S H1 C1 single 1.083 0.020
M4S HN1 N1 single 1.010 0.020
M4S HN1A N1 single 1.010 0.020
M4S H2 C2 single 1.083 0.020
M4S H4 C4 single 1.083 0.020
M4S H6 C6 single 1.059 0.020
M4S H6A C6 single 1.059 0.020
M4S H6B C6 single 1.059 0.020
M4S H7 C7 single 1.083 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
M4S O3 S1 O2 109.500 3.000
M4S O3 S1 N1 109.500 3.000
M4S O3 S1 C5 109.500 3.000
M4S O2 S1 N1 109.500 3.000
M4S O2 S1 C5 109.500 3.000
M4S N1 S1 C5 109.500 3.000
M4S S1 N1 HN1A 120.000 3.000
M4S S1 N1 HN1 120.000 3.000
M4S HN1A N1 HN1 120.000 3.000
M4S S1 C5 C1 120.000 3.000
M4S S1 C5 C7 120.000 3.000
M4S C1 C5 C7 120.000 3.000
M4S C5 C1 H1 120.000 3.000
M4S C5 C1 C2 120.000 3.000
M4S H1 C1 C2 120.000 3.000
M4S C5 C7 H7 120.000 3.000
M4S C5 C7 C4 120.000 3.000
M4S H7 C7 C4 120.000 3.000
M4S C7 C4 H4 120.000 3.000
M4S C7 C4 C3 120.000 3.000
M4S H4 C4 C3 120.000 3.000
M4S C4 C3 C2 120.000 3.000
M4S C4 C3 O1 120.000 3.000
M4S C2 C3 O1 120.000 3.000
M4S C3 C2 H2 120.000 3.000
M4S C3 C2 C1 120.000 3.000
M4S H2 C2 C1 120.000 3.000
M4S C3 O1 C6 120.000 3.000
M4S O1 C6 H6B 109.470 3.000
M4S O1 C6 H6A 109.470 3.000
M4S O1 C6 H6 109.470 3.000
M4S H6B C6 H6A 109.470 3.000
M4S H6B C6 H6 109.470 3.000
M4S H6A C6 H6 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
M4S var_1 O3 S1 N1 HN1 -113.573 20.000 1
M4S var_2 O3 S1 C5 C7 23.525 20.000 1
M4S CONST_1 S1 C5 C1 C2 180.000 0.000 0
M4S CONST_2 C5 C1 C2 C3 0.000 0.000 0
M4S CONST_3 S1 C5 C7 C4 180.000 0.000 0
M4S CONST_4 C5 C7 C4 C3 0.000 0.000 0
M4S CONST_5 C7 C4 C3 O1 180.000 0.000 0
M4S CONST_6 C4 C3 C2 C1 0.000 0.000 0
M4S var_3 C4 C3 O1 C6 0.054 20.000 1
M4S var_4 C3 O1 C6 H6 -60.034 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
M4S chir_01 S1 N1 O2 O3 negativ
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
M4S plan-1 C1 0.020
M4S plan-1 C2 0.020
M4S plan-1 C5 0.020
M4S plan-1 H1 0.020
M4S plan-1 C3 0.020
M4S plan-1 C4 0.020
M4S plan-1 C7 0.020
M4S plan-1 H2 0.020
M4S plan-1 O1 0.020
M4S plan-1 H4 0.020
M4S plan-1 S1 0.020
M4S plan-1 H7 0.020
M4S plan-2 N1 0.020
M4S plan-2 S1 0.020
M4S plan-2 HN1 0.020
M4S plan-2 HN1A 0.020
# ------------------------------------------------------
|
