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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
M28 M28 '3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC' non-polymer 25 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M28
#
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
M28 O5 O OC -0.500 0.000 0.000 0.000
M28 C9 C C 0.000 -0.786 0.635 0.738
M28 O4 O OC -0.500 -0.638 1.845 1.019
M28 C8 C CH2 0.000 -1.943 -0.205 1.223
M28 H81 H H 0.000 -1.543 -1.034 1.810
M28 H82 H H 0.000 -2.471 -0.599 0.352
M28 C7 C CH2 0.000 -2.913 0.612 2.084
M28 H71 H H 0.000 -3.292 1.426 1.462
M28 H72 H H 0.000 -2.338 1.027 2.915
M28 C4 C CR6 0.000 -4.058 -0.182 2.618
M28 C3 C CR16 0.000 -5.238 -0.284 1.883
M28 H3 H H 0.000 -5.325 0.214 0.926
M28 C2 C CR16 0.000 -6.308 -1.027 2.382
M28 H2 H H 0.000 -7.225 -1.106 1.812
M28 C5 C CR16 0.000 -3.945 -0.823 3.852
M28 H5 H H 0.000 -3.028 -0.744 4.422
M28 C6 C CR16 0.000 -5.015 -1.566 4.350
M28 H6 H H 0.000 -4.929 -2.064 5.308
M28 C1 C CR6 0.000 -6.197 -1.669 3.616
M28 S S ST 0.000 -7.536 -2.598 4.241
M28 O1 O OS 0.000 -7.415 -2.660 5.691
M28 O2 O OS 0.000 -8.765 -2.101 3.638
M28 N3 N NH2 0.000 -7.192 -4.141 3.592
M28 HN32 H H 0.000 -7.300 -4.341 2.590
M28 HN31 H H 0.000 -6.866 -4.915 4.184
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
M28 O5 n/a C9 START
M28 C9 O5 C8 .
M28 O4 C9 . .
M28 C8 C9 C7 .
M28 H81 C8 . .
M28 H82 C8 . .
M28 C7 C8 C4 .
M28 H71 C7 . .
M28 H72 C7 . .
M28 C4 C7 C5 .
M28 C3 C4 C2 .
M28 H3 C3 . .
M28 C2 C3 H2 .
M28 H2 C2 . .
M28 C5 C4 C6 .
M28 H5 C5 . .
M28 C6 C5 C1 .
M28 H6 C6 . .
M28 C1 C6 S .
M28 S C1 N3 .
M28 O1 S . .
M28 O2 S . .
M28 N3 S HN31 .
M28 HN32 N3 . .
M28 HN31 N3 . END
M28 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
M28 S C1 single 1.595 0.020
M28 C1 C2 double 1.390 0.020
M28 C1 C6 single 1.390 0.020
M28 C2 C3 single 1.390 0.020
M28 H2 C2 single 1.083 0.020
M28 C3 C4 double 1.390 0.020
M28 H3 C3 single 1.083 0.020
M28 C5 C4 single 1.390 0.020
M28 C4 C7 single 1.511 0.020
M28 C6 C5 double 1.390 0.020
M28 H5 C5 single 1.083 0.020
M28 H6 C6 single 1.083 0.020
M28 O1 S double 1.436 0.020
M28 O2 S double 1.436 0.020
M28 N3 S single 1.600 0.020
M28 HN31 N3 single 1.010 0.020
M28 HN32 N3 single 1.010 0.020
M28 C7 C8 single 1.524 0.020
M28 H71 C7 single 1.092 0.020
M28 H72 C7 single 1.092 0.020
M28 C8 C9 single 1.510 0.020
M28 H81 C8 single 1.092 0.020
M28 H82 C8 single 1.092 0.020
M28 O4 C9 deloc 1.250 0.020
M28 C9 O5 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
M28 O5 C9 O4 123.000 3.000
M28 O5 C9 C8 118.500 3.000
M28 O4 C9 C8 118.500 3.000
M28 C9 C8 H81 109.470 3.000
M28 C9 C8 H82 109.470 3.000
M28 C9 C8 C7 109.470 3.000
M28 H81 C8 H82 107.900 3.000
M28 H81 C8 C7 109.470 3.000
M28 H82 C8 C7 109.470 3.000
M28 C8 C7 H71 109.470 3.000
M28 C8 C7 H72 109.470 3.000
M28 C8 C7 C4 109.470 3.000
M28 H71 C7 H72 107.900 3.000
M28 H71 C7 C4 109.470 3.000
M28 H72 C7 C4 109.470 3.000
M28 C7 C4 C3 120.000 3.000
M28 C7 C4 C5 120.000 3.000
M28 C3 C4 C5 120.000 3.000
M28 C4 C3 H3 120.000 3.000
M28 C4 C3 C2 120.000 3.000
M28 H3 C3 C2 120.000 3.000
M28 C3 C2 H2 120.000 3.000
M28 C3 C2 C1 120.000 3.000
M28 H2 C2 C1 120.000 3.000
M28 C4 C5 H5 120.000 3.000
M28 C4 C5 C6 120.000 3.000
M28 H5 C5 C6 120.000 3.000
M28 C5 C6 H6 120.000 3.000
M28 C5 C6 C1 120.000 3.000
M28 H6 C6 C1 120.000 3.000
M28 C6 C1 S 120.000 3.000
M28 C6 C1 C2 120.000 3.000
M28 S C1 C2 120.000 3.000
M28 C1 S O1 109.500 3.000
M28 C1 S O2 109.500 3.000
M28 C1 S N3 109.500 3.000
M28 O1 S O2 109.500 3.000
M28 O1 S N3 109.500 3.000
M28 O2 S N3 109.500 3.000
M28 S N3 HN32 120.000 3.000
M28 S N3 HN31 120.000 3.000
M28 HN32 N3 HN31 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
M28 var_1 O5 C9 C8 C7 -178.055 20.000 3
M28 var_2 C9 C8 C7 C4 -178.551 20.000 3
M28 var_3 C8 C7 C4 C5 89.994 20.000 2
M28 CONST_1 C7 C4 C3 C2 180.000 0.000 0
M28 CONST_2 C4 C3 C2 C1 0.000 0.000 0
M28 CONST_3 C7 C4 C5 C6 180.000 0.000 0
M28 CONST_4 C4 C5 C6 C1 0.000 0.000 0
M28 CONST_5 C5 C6 C1 S 180.000 0.000 0
M28 CONST_6 C6 C1 C2 C3 0.000 0.000 0
M28 var_4 C6 C1 S N3 -90.006 20.000 1
M28 var_5 C1 S N3 HN31 108.397 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
M28 chir_01 S C1 O1 O2 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
M28 plan-1 C1 0.020
M28 plan-1 C2 0.020
M28 plan-1 C6 0.020
M28 plan-1 S 0.020
M28 plan-1 C3 0.020
M28 plan-1 C4 0.020
M28 plan-1 C5 0.020
M28 plan-1 H2 0.020
M28 plan-1 H3 0.020
M28 plan-1 C7 0.020
M28 plan-1 H5 0.020
M28 plan-1 H6 0.020
M28 plan-2 N3 0.020
M28 plan-2 S 0.020
M28 plan-2 HN31 0.020
M28 plan-2 HN32 0.020
M28 plan-3 C9 0.020
M28 plan-3 C8 0.020
M28 plan-3 O4 0.020
M28 plan-3 O5 0.020
# ------------------------------------------------------
|
