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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
CT4 CT4 '1-[(2-chloro-1,3-thiazol-5-yl)methyl' non-polymer 23 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CT4
#
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
CT4 O2 O O 0.000 0.000 0.000 0.000
CT4 N5 N N 1.000 -1.072 0.577 -0.019
CT4 O1 O O -1.000 -1.113 1.782 -0.188
CT4 N2 N N 0.000 -2.166 -0.089 0.140
CT4 C C C 0.000 -3.350 0.553 0.148
CT4 N1 N NH1 0.000 -3.386 1.900 0.163
CT4 HN1 H H 0.000 -2.565 2.425 0.431
CT4 C3 C CH3 0.000 -4.616 2.605 -0.209
CT4 H3B H H 0.000 -4.934 2.283 -1.168
CT4 H3A H H 0.000 -5.375 2.396 0.501
CT4 H3 H H 0.000 -4.435 3.649 -0.232
CT4 N N NH1 0.000 -4.500 -0.153 0.141
CT4 HN H H 0.000 -4.477 -1.153 0.005
CT4 C1 C CH2 0.000 -5.781 0.533 0.330
CT4 H1 H H 0.000 -5.943 1.235 -0.490
CT4 H1A H H 0.000 -5.766 1.077 1.277
CT4 C2 C CR5 0.000 -6.894 -0.482 0.351
CT4 C5 C CR15 0.000 -7.364 -1.110 1.433
CT4 H5 H H 0.000 -6.968 -0.942 2.427
CT4 N4 N NRD5 0.000 -8.350 -1.953 1.190
CT4 C4 C CR5 0.000 -8.730 -2.077 -0.038
CT4 S S S2 0.000 -7.802 -1.054 -1.046
CT4 CL CL CL 0.000 -9.998 -3.128 -0.585
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
CT4 O2 n/a N5 START
CT4 N5 O2 N2 .
CT4 O1 N5 . .
CT4 N2 N5 C .
CT4 C N2 N .
CT4 N1 C C3 .
CT4 HN1 N1 . .
CT4 C3 N1 H3 .
CT4 H3B C3 . .
CT4 H3A C3 . .
CT4 H3 C3 . .
CT4 N C C1 .
CT4 HN N . .
CT4 C1 N C2 .
CT4 H1 C1 . .
CT4 H1A C1 . .
CT4 C2 C1 C5 .
CT4 C5 C2 N4 .
CT4 H5 C5 . .
CT4 N4 C5 C4 .
CT4 C4 N4 CL .
CT4 S C4 . .
CT4 CL C4 . END
CT4 C2 S . 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
CT4 N C single 1.330 0.020
CT4 C1 N single 1.450 0.020
CT4 N1 C single 1.330 0.020
CT4 C N2 double 1.260 0.020
CT4 C3 N1 single 1.450 0.020
CT4 N2 N5 single 1.410 0.020
CT4 C2 C1 single 1.510 0.020
CT4 C2 S single 1.745 0.020
CT4 C5 C2 double 1.387 0.020
CT4 S C4 single 1.745 0.020
CT4 C4 N4 double 1.350 0.020
CT4 CL C4 single 1.845 0.020
CT4 N4 C5 single 1.350 0.020
CT4 O1 N5 single 1.400 0.020
CT4 N5 O2 double 1.220 0.020
CT4 HN N single 1.010 0.020
CT4 HN1 N1 single 1.010 0.020
CT4 H1 C1 single 1.092 0.020
CT4 H1A C1 single 1.092 0.020
CT4 H3 C3 single 1.059 0.020
CT4 H3A C3 single 1.059 0.020
CT4 H3B C3 single 1.059 0.020
CT4 H5 C5 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
CT4 O2 N5 O1 120.000 3.000
CT4 O2 N5 N2 120.000 3.000
CT4 O1 N5 N2 120.000 3.000
CT4 N5 N2 C 120.000 3.000
CT4 N2 C N1 120.000 3.000
CT4 N2 C N 120.000 3.000
CT4 N1 C N 120.000 3.000
CT4 C N1 HN1 120.000 3.000
CT4 C N1 C3 121.500 3.000
CT4 HN1 N1 C3 118.500 3.000
CT4 N1 C3 H3B 109.470 3.000
CT4 N1 C3 H3A 109.470 3.000
CT4 N1 C3 H3 109.470 3.000
CT4 H3B C3 H3A 109.470 3.000
CT4 H3B C3 H3 109.470 3.000
CT4 H3A C3 H3 109.470 3.000
CT4 C N HN 120.000 3.000
CT4 C N C1 121.500 3.000
CT4 HN N C1 118.500 3.000
CT4 N C1 H1 109.470 3.000
CT4 N C1 H1A 109.470 3.000
CT4 N C1 C2 109.500 3.000
CT4 H1 C1 H1A 107.900 3.000
CT4 H1 C1 C2 109.470 3.000
CT4 H1A C1 C2 109.470 3.000
CT4 C1 C2 C5 126.000 3.000
CT4 C1 C2 S 108.000 3.000
CT4 C5 C2 S 108.000 3.000
CT4 C2 C5 H5 126.000 3.000
CT4 C2 C5 N4 108.000 3.000
CT4 H5 C5 N4 126.000 3.000
CT4 C5 N4 C4 108.000 3.000
CT4 N4 C4 S 108.000 3.000
CT4 N4 C4 CL 108.000 3.000
CT4 S C4 CL 108.000 3.000
CT4 C4 S C2 90.337 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
CT4 var_1 O2 N5 N2 C 178.524 20.000 1
CT4 CONST_1 N5 N2 C N 180.000 0.000 0
CT4 CONST_2 N2 C N1 C3 180.000 0.000 0
CT4 var_2 C N1 C3 H3 -174.552 20.000 1
CT4 CONST_3 N2 C N C1 180.000 0.000 0
CT4 var_3 C N C1 C2 -177.115 20.000 3
CT4 var_4 N C1 C2 C5 89.719 20.000 2
CT4 CONST_4 C1 C2 S C4 180.000 0.000 0
CT4 CONST_5 C1 C2 C5 N4 180.000 0.000 0
CT4 CONST_6 C2 C5 N4 C4 0.000 0.000 0
CT4 CONST_7 C5 N4 C4 CL 180.000 0.000 0
CT4 CONST_8 N4 C4 S C2 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
CT4 plan-1 N 0.020
CT4 plan-1 C 0.020
CT4 plan-1 C1 0.020
CT4 plan-1 HN 0.020
CT4 plan-2 C 0.020
CT4 plan-2 N 0.020
CT4 plan-2 N1 0.020
CT4 plan-2 N2 0.020
CT4 plan-2 N5 0.020
CT4 plan-2 HN 0.020
CT4 plan-2 HN1 0.020
CT4 plan-3 N1 0.020
CT4 plan-3 C 0.020
CT4 plan-3 C3 0.020
CT4 plan-3 HN1 0.020
CT4 plan-4 C2 0.020
CT4 plan-4 C1 0.020
CT4 plan-4 S 0.020
CT4 plan-4 C5 0.020
CT4 plan-4 C4 0.020
CT4 plan-4 N4 0.020
CT4 plan-4 CL 0.020
CT4 plan-4 H5 0.020
CT4 plan-5 N5 0.020
CT4 plan-5 N2 0.020
CT4 plan-5 O1 0.020
CT4 plan-5 O2 0.020
# ------------------------------------------------------
|
