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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
2TH 2TH '2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DI' non-polymer 35 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2TH
#
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
2TH CL1 CL CL 0.000 0.000 0.000 0.000
2TH C15 C CR5 0.000 -1.732 -0.103 0.040
2TH C16 C CR15 0.000 -2.516 -1.109 -0.377
2TH H16 H H 0.000 -2.081 -2.003 -0.805
2TH C13 C CR55 0.000 -3.962 -0.979 -0.246
2TH C12 C CR15 0.000 -5.148 -1.723 -0.519
2TH H12 H H 0.000 -5.189 -2.712 -0.958
2TH S1 S S2 0.000 -2.897 1.103 0.646
2TH C14 C CR55 0.000 -4.402 0.221 0.322
2TH N2 N NR15 0.000 -5.755 0.219 0.389
2TH HN2 H H 0.000 -6.346 0.987 0.767
2TH C11 C CR5 0.000 -6.217 -0.976 -0.131
2TH C10 C C 0.000 -7.623 -1.375 -0.241
2TH O2 O O 0.000 -7.913 -2.457 -0.716
2TH N1 N NH1 0.000 -8.594 -0.544 0.186
2TH HN1 H H 0.000 -8.353 0.353 0.582
2TH C9 C CH1 0.000 -9.999 -0.942 0.076
2TH H9 H H 0.000 -10.106 -2.031 0.177
2TH C1 C CH1 0.000 -10.861 -0.206 1.125
2TH H1 H H 0.000 -10.252 0.061 2.000
2TH O1 O OH1 0.000 -11.966 -1.022 1.520
2TH HO1 H H 0.000 -12.497 -0.550 2.175
2TH C8 C CH2 0.000 -10.606 -0.451 -1.255
2TH H81 H H 0.000 -11.388 -1.125 -1.612
2TH H82 H H 0.000 -9.842 -0.341 -2.027
2TH C3 C CR6 0.000 -11.208 0.902 -0.941
2TH C4 C CR16 0.000 -11.597 1.928 -1.785
2TH H4 H H 0.000 -11.483 1.818 -2.856
2TH C5 C CR16 0.000 -12.131 3.092 -1.266
2TH H5 H H 0.000 -12.434 3.892 -1.929
2TH C6 C CR16 0.000 -12.277 3.232 0.102
2TH H6 H H 0.000 -12.696 4.143 0.511
2TH C7 C CR16 0.000 -11.890 2.209 0.945
2TH H7 H H 0.000 -12.005 2.321 2.016
2TH C2 C CR6 0.000 -11.354 1.042 0.426
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
2TH CL1 n/a C15 START
2TH C15 CL1 S1 .
2TH C16 C15 C13 .
2TH H16 C16 . .
2TH C13 C16 C12 .
2TH C12 C13 H12 .
2TH H12 C12 . .
2TH S1 C15 C14 .
2TH C14 S1 N2 .
2TH N2 C14 C11 .
2TH HN2 N2 . .
2TH C11 N2 C10 .
2TH C10 C11 N1 .
2TH O2 C10 . .
2TH N1 C10 C9 .
2TH HN1 N1 . .
2TH C9 N1 C8 .
2TH H9 C9 . .
2TH C1 C9 O1 .
2TH H1 C1 . .
2TH O1 C1 HO1 .
2TH HO1 O1 . .
2TH C8 C9 C3 .
2TH H81 C8 . .
2TH H82 C8 . .
2TH C3 C8 C4 .
2TH C4 C3 C5 .
2TH H4 C4 . .
2TH C5 C4 C6 .
2TH H5 C5 . .
2TH C6 C5 C7 .
2TH H6 C6 . .
2TH C7 C6 C2 .
2TH H7 C7 . .
2TH C2 C7 . END
2TH C1 C2 . ADD
2TH C2 C3 . ADD
2TH C11 C12 . ADD
2TH C13 C14 . 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
2TH O1 C1 single 1.432 0.020
2TH HO1 O1 single 0.967 0.020
2TH C1 C2 single 1.480 0.020
2TH C1 C9 single 1.524 0.020
2TH H1 C1 single 1.099 0.020
2TH C2 C3 double 1.487 0.020
2TH C2 C7 single 1.390 0.020
2TH C4 C3 single 1.390 0.020
2TH C3 C8 single 1.511 0.020
2TH C5 C4 double 1.390 0.020
2TH H4 C4 single 1.083 0.020
2TH C6 C5 single 1.390 0.020
2TH H5 C5 single 1.083 0.020
2TH C7 C6 double 1.390 0.020
2TH H6 C6 single 1.083 0.020
2TH H7 C7 single 1.083 0.020
2TH C8 C9 single 1.524 0.020
2TH H81 C8 single 1.092 0.020
2TH H82 C8 single 1.092 0.020
2TH C9 N1 single 1.450 0.020
2TH H9 C9 single 1.099 0.020
2TH N1 C10 single 1.330 0.020
2TH HN1 N1 single 1.010 0.020
2TH O2 C10 double 1.220 0.020
2TH C10 C11 single 1.490 0.020
2TH C11 C12 double 1.387 0.020
2TH C11 N2 single 1.340 0.020
2TH C12 C13 single 1.390 0.020
2TH H12 C12 single 1.083 0.020
2TH C13 C14 double 1.390 0.020
2TH C13 C16 single 1.390 0.020
2TH C14 S1 single 1.695 0.020
2TH N2 C14 single 1.395 0.020
2TH S1 C15 single 1.745 0.020
2TH C16 C15 double 1.387 0.020
2TH C15 CL1 single 1.845 0.020
2TH H16 C16 single 1.083 0.020
2TH HN2 N2 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
2TH CL1 C15 C16 108.000 3.000
2TH CL1 C15 S1 108.000 3.000
2TH C16 C15 S1 108.000 3.000
2TH C15 C16 H16 126.000 3.000
2TH C15 C16 C13 108.000 3.000
2TH H16 C16 C13 108.000 3.000
2TH C16 C13 C12 108.000 3.000
2TH C16 C13 C14 108.000 3.000
2TH C12 C13 C14 108.000 3.000
2TH C13 C12 H12 108.000 3.000
2TH C13 C12 C11 108.000 3.000
2TH H12 C12 C11 126.000 3.000
2TH C15 S1 C14 98.987 3.000
2TH S1 C14 N2 108.000 3.000
2TH S1 C14 C13 108.000 3.000
2TH N2 C14 C13 108.000 3.000
2TH C14 N2 HN2 108.000 3.000
2TH C14 N2 C11 108.000 3.000
2TH HN2 N2 C11 126.000 3.000
2TH N2 C11 C10 126.000 3.000
2TH N2 C11 C12 108.000 3.000
2TH C10 C11 C12 126.000 3.000
2TH C11 C10 O2 120.500 3.000
2TH C11 C10 N1 120.000 3.000
2TH O2 C10 N1 123.000 3.000
2TH C10 N1 HN1 120.000 3.000
2TH C10 N1 C9 121.500 3.000
2TH HN1 N1 C9 118.500 3.000
2TH N1 C9 H9 108.550 3.000
2TH N1 C9 C1 110.000 3.000
2TH N1 C9 C8 110.000 3.000
2TH H9 C9 C1 108.340 3.000
2TH H9 C9 C8 108.340 3.000
2TH C1 C9 C8 111.000 3.000
2TH C9 C1 H1 108.340 3.000
2TH C9 C1 O1 109.470 3.000
2TH C9 C1 C2 109.470 3.000
2TH H1 C1 O1 109.470 3.000
2TH H1 C1 C2 109.470 3.000
2TH O1 C1 C2 109.470 3.000
2TH C1 O1 HO1 109.470 3.000
2TH C9 C8 H81 109.470 3.000
2TH C9 C8 H82 109.470 3.000
2TH C9 C8 C3 109.470 3.000
2TH H81 C8 H82 107.900 3.000
2TH H81 C8 C3 109.470 3.000
2TH H82 C8 C3 109.470 3.000
2TH C8 C3 C4 120.000 3.000
2TH C8 C3 C2 120.000 3.000
2TH C4 C3 C2 120.000 3.000
2TH C3 C4 H4 120.000 3.000
2TH C3 C4 C5 120.000 3.000
2TH H4 C4 C5 120.000 3.000
2TH C4 C5 H5 120.000 3.000
2TH C4 C5 C6 120.000 3.000
2TH H5 C5 C6 120.000 3.000
2TH C5 C6 H6 120.000 3.000
2TH C5 C6 C7 120.000 3.000
2TH H6 C6 C7 120.000 3.000
2TH C6 C7 H7 120.000 3.000
2TH C6 C7 C2 120.000 3.000
2TH H7 C7 C2 120.000 3.000
2TH C7 C2 C1 120.000 3.000
2TH C7 C2 C3 120.000 3.000
2TH C1 C2 C3 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
2TH CONST_1 CL1 C15 C16 C13 180.000 0.000 0
2TH CONST_2 C15 C16 C13 C12 180.000 0.000 0
2TH CONST_3 C16 C13 C14 S1 0.000 0.000 0
2TH CONST_4 C16 C13 C12 C11 180.000 0.000 0
2TH CONST_5 CL1 C15 S1 C14 180.000 0.000 0
2TH CONST_6 C15 S1 C14 N2 180.000 0.000 0
2TH CONST_7 S1 C14 N2 C11 180.000 0.000 0
2TH CONST_8 C14 N2 C11 C10 180.000 0.000 0
2TH CONST_9 N2 C11 C12 C13 0.000 0.000 0
2TH var_1 N2 C11 C10 N1 0.021 20.000 1
2TH CONST_10 C11 C10 N1 C9 180.000 0.000 0
2TH var_2 C10 N1 C9 C8 -92.014 20.000 3
2TH var_3 N1 C9 C1 O1 -150.000 20.000 3
2TH var_4 C9 C1 C2 C7 -150.000 20.000 1
2TH var_5 C9 C1 O1 HO1 -179.954 20.000 1
2TH var_6 N1 C9 C8 C3 -90.000 20.000 3
2TH var_7 C9 C8 C3 C4 150.000 20.000 2
2TH CONST_11 C8 C3 C4 C5 180.000 0.000 0
2TH CONST_12 C3 C4 C5 C6 0.000 0.000 0
2TH CONST_13 C4 C5 C6 C7 0.000 0.000 0
2TH CONST_14 C5 C6 C7 C2 0.000 0.000 0
2TH CONST_15 C6 C7 C2 C1 180.000 0.000 0
2TH CONST_16 C7 C2 C3 C8 180.000 0.000 0
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
2TH chir_01 C1 O1 C2 C9 positiv
2TH chir_02 C9 C1 C8 N1 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
2TH plan-1 C2 0.020
2TH plan-1 C1 0.020
2TH plan-1 C3 0.020
2TH plan-1 C7 0.020
2TH plan-1 C4 0.020
2TH plan-1 C5 0.020
2TH plan-1 C6 0.020
2TH plan-1 C8 0.020
2TH plan-1 H4 0.020
2TH plan-1 H5 0.020
2TH plan-1 H6 0.020
2TH plan-1 H7 0.020
2TH plan-2 N1 0.020
2TH plan-2 C9 0.020
2TH plan-2 C10 0.020
2TH plan-2 HN1 0.020
2TH plan-3 C10 0.020
2TH plan-3 N1 0.020
2TH plan-3 O2 0.020
2TH plan-3 C11 0.020
2TH plan-3 HN1 0.020
2TH plan-4 C11 0.020
2TH plan-4 C10 0.020
2TH plan-4 C12 0.020
2TH plan-4 N2 0.020
2TH plan-4 C13 0.020
2TH plan-4 H12 0.020
2TH plan-4 C14 0.020
2TH plan-4 C16 0.020
2TH plan-4 S1 0.020
2TH plan-4 C15 0.020
2TH plan-4 CL1 0.020
2TH plan-4 H16 0.020
2TH plan-4 HN2 0.020
# ------------------------------------------------------
|
