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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
GTC GTC '"(1R,2S)-2-(5-thioxo-4,5-dihydro-1H-' non-polymer 27 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GTC
#
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
GTC S15 S S1 0.000 0.000 0.000 0.000
GTC C10 C CR5 0.000 -1.703 0.171 -0.051
GTC N11 N NR15 0.000 -2.597 -0.809 -0.295
GTC HN11 H H 0.000 -2.370 -1.806 -0.487
GTC C7 C CR5 0.000 -3.857 -0.266 -0.248
GTC N8 N NRD5 0.000 -3.758 0.999 0.009
GTC N9 N NR15 0.000 -2.397 1.312 0.139
GTC HN9 H H 0.000 -1.998 2.250 0.344
GTC C6 C CH1 0.000 -5.145 -1.018 -0.465
GTC H6 H H 0.000 -4.989 -1.800 -1.223
GTC C1 C CH2 0.000 -5.586 -1.663 0.850
GTC H1 H H 0.000 -5.739 -0.887 1.602
GTC H1A H H 0.000 -4.813 -2.354 1.193
GTC C2 C CH2 0.000 -6.893 -2.428 0.629
GTC H2A H H 0.000 -7.207 -2.890 1.567
GTC H2 H H 0.000 -6.738 -3.204 -0.124
GTC C5 C CH1 0.000 -6.227 -0.049 -0.946
GTC H5 H H 0.000 -5.910 0.415 -1.891
GTC C12 C C 0.000 -6.439 1.022 0.093
GTC O14 O OC -0.500 -7.286 1.921 -0.101
GTC O13 O OC -0.500 -5.769 1.011 1.150
GTC C4 C CH2 0.000 -7.534 -0.813 -1.166
GTC H4 H H 0.000 -7.379 -1.589 -1.920
GTC H4A H H 0.000 -8.306 -0.122 -1.511
GTC C3 C CH2 0.000 -7.975 -1.458 0.149
GTC H3A H H 0.000 -8.909 -2.002 -0.009
GTC H3 H H 0.000 -8.130 -0.682 0.901
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
GTC S15 n/a C10 START
GTC C10 S15 N11 .
GTC N11 C10 C7 .
GTC HN11 N11 . .
GTC C7 N11 C6 .
GTC N8 C7 N9 .
GTC N9 N8 HN9 .
GTC HN9 N9 . .
GTC C6 C7 C5 .
GTC H6 C6 . .
GTC C1 C6 C2 .
GTC H1 C1 . .
GTC H1A C1 . .
GTC C2 C1 H2 .
GTC H2A C2 . .
GTC H2 C2 . .
GTC C5 C6 C4 .
GTC H5 C5 . .
GTC C12 C5 O13 .
GTC O14 C12 . .
GTC O13 C12 . .
GTC C4 C5 C3 .
GTC H4 C4 . .
GTC H4A C4 . .
GTC C3 C4 H3 .
GTC H3A C3 . .
GTC H3 C3 . END
GTC C2 C3 . ADD
GTC C10 N9 . 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
GTC C1 C6 single 1.524 0.020
GTC C6 C7 single 1.480 0.020
GTC C5 C6 single 1.524 0.020
GTC H6 C6 single 1.099 0.020
GTC C2 C1 single 1.524 0.020
GTC C2 C3 single 1.524 0.020
GTC H2 C2 single 1.092 0.020
GTC H2A C2 single 1.092 0.020
GTC C4 C5 single 1.524 0.020
GTC C12 C5 single 1.500 0.020
GTC H5 C5 single 1.099 0.020
GTC C3 C4 single 1.524 0.020
GTC H4 C4 single 1.092 0.020
GTC H4A C4 single 1.092 0.020
GTC C10 N9 single 1.340 0.020
GTC N11 C10 single 1.340 0.020
GTC C10 S15 double 1.645 0.020
GTC O13 C12 deloc 1.250 0.020
GTC O14 C12 deloc 1.250 0.020
GTC H3 C3 single 1.092 0.020
GTC H3A C3 single 1.092 0.020
GTC H1 C1 single 1.092 0.020
GTC H1A C1 single 1.092 0.020
GTC N8 C7 double 1.350 0.020
GTC C7 N11 single 1.340 0.020
GTC N9 N8 single 1.402 0.020
GTC HN9 N9 single 1.040 0.020
GTC HN11 N11 single 1.040 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
GTC S15 C10 N11 126.000 3.000
GTC S15 C10 N9 126.000 3.000
GTC N11 C10 N9 108.000 3.000
GTC C10 N11 HN11 126.000 3.000
GTC C10 N11 C7 108.000 3.000
GTC HN11 N11 C7 126.000 3.000
GTC N11 C7 N8 108.000 3.000
GTC N11 C7 C6 126.000 3.000
GTC N8 C7 C6 126.000 3.000
GTC C7 N8 N9 108.000 3.000
GTC N8 N9 HN9 108.000 3.000
GTC N8 N9 C10 108.000 3.000
GTC HN9 N9 C10 126.000 3.000
GTC C7 C6 H6 109.470 3.000
GTC C7 C6 C1 109.470 3.000
GTC C7 C6 C5 109.470 3.000
GTC H6 C6 C1 108.340 3.000
GTC H6 C6 C5 108.340 3.000
GTC C1 C6 C5 111.000 3.000
GTC C6 C1 H1 109.470 3.000
GTC C6 C1 H1A 109.470 3.000
GTC C6 C1 C2 111.000 3.000
GTC H1 C1 H1A 107.900 3.000
GTC H1 C1 C2 109.470 3.000
GTC H1A C1 C2 109.470 3.000
GTC C1 C2 H2A 109.470 3.000
GTC C1 C2 H2 109.470 3.000
GTC C1 C2 C3 111.000 3.000
GTC H2A C2 H2 107.900 3.000
GTC H2A C2 C3 109.470 3.000
GTC H2 C2 C3 109.470 3.000
GTC C6 C5 H5 108.340 3.000
GTC C6 C5 C12 109.470 3.000
GTC C6 C5 C4 111.000 3.000
GTC H5 C5 C12 108.810 3.000
GTC H5 C5 C4 108.340 3.000
GTC C12 C5 C4 109.470 3.000
GTC C5 C12 O14 118.500 3.000
GTC C5 C12 O13 118.500 3.000
GTC O14 C12 O13 123.000 3.000
GTC C5 C4 H4 109.470 3.000
GTC C5 C4 H4A 109.470 3.000
GTC C5 C4 C3 111.000 3.000
GTC H4 C4 H4A 107.900 3.000
GTC H4 C4 C3 109.470 3.000
GTC H4A C4 C3 109.470 3.000
GTC C4 C3 H3A 109.470 3.000
GTC C4 C3 H3 109.470 3.000
GTC C4 C3 C2 111.000 3.000
GTC H3A C3 H3 107.900 3.000
GTC H3A C3 C2 109.470 3.000
GTC H3 C3 C2 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
GTC CONST_1 S15 C10 N9 N8 180.000 0.000 0
GTC CONST_2 S15 C10 N11 C7 180.000 0.000 0
GTC CONST_3 C10 N11 C7 C6 180.000 0.000 0
GTC CONST_4 N11 C7 N8 N9 0.000 0.000 0
GTC CONST_5 C7 N8 N9 C10 0.000 0.000 0
GTC var_1 N11 C7 C6 C5 -154.982 20.000 1
GTC var_2 C7 C6 C1 C2 180.000 20.000 3
GTC var_3 C6 C1 C2 C3 -60.000 20.000 3
GTC var_4 C1 C2 C3 C4 60.000 20.000 3
GTC var_5 C7 C6 C5 C4 180.000 20.000 3
GTC var_6 C6 C5 C12 O13 -0.016 20.000 3
GTC var_7 C6 C5 C4 C3 60.000 20.000 3
GTC var_8 C5 C4 C3 C2 -60.000 20.000 3
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
GTC chir_01 C6 C5 C1 C7 positiv
GTC chir_02 C5 C6 C4 C12 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
GTC plan-1 C10 0.020
GTC plan-1 N9 0.020
GTC plan-1 N11 0.020
GTC plan-1 S15 0.020
GTC plan-1 C7 0.020
GTC plan-1 N8 0.020
GTC plan-1 C6 0.020
GTC plan-1 HN9 0.020
GTC plan-1 HN11 0.020
GTC plan-2 C12 0.020
GTC plan-2 C5 0.020
GTC plan-2 O13 0.020
GTC plan-2 O14 0.020
# ------------------------------------------------------
|
