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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
3TH 3TH '2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRA' non-polymer 35 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3TH
#
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
3TH O24 O O 0.000 0.000 0.000 0.000
3TH C23 C C 0.000 -0.628 0.906 0.505
3TH N22 N NH1 0.000 -0.522 2.149 0.008
3TH HN22 H H 0.000 0.013 2.306 -0.834
3TH C21 C CR6 0.000 -1.144 3.227 0.643
3TH C20 C CR16 0.000 -1.282 4.440 -0.019
3TH H20 H H 0.000 -0.907 4.552 -1.029
3TH C19 C CR16 0.000 -1.899 5.504 0.610
3TH H19 H H 0.000 -2.007 6.449 0.093
3TH C18 C CR16 0.000 -2.379 5.362 1.900
3TH H18 H H 0.000 -2.868 6.196 2.389
3TH C17 C CR16 0.000 -2.235 4.158 2.564
3TH H17 H H 0.000 -2.611 4.050 3.575
3TH C16 C CR6 0.000 -1.615 3.092 1.942
3TH C15 C CH2 0.000 -1.447 1.787 2.676
3TH H152 H H 0.000 -2.242 1.685 3.418
3TH H151 H H 0.000 -0.478 1.776 3.178
3TH C14 C CH1 0.000 -1.522 0.625 1.684
3TH H14 H H 0.000 -1.194 -0.300 2.179
3TH N13 N NH1 0.000 -2.903 0.468 1.222
3TH HN13 H H 0.000 -3.534 1.256 1.239
3TH C11 C C 0.000 -3.332 -0.730 0.774
3TH O12 O O 0.000 -2.571 -1.679 0.753
3TH C6 C CR5 0.000 -4.713 -0.888 0.313
3TH C5 C CR15 0.000 -5.265 -2.038 -0.162
3TH H5 H H 0.000 -4.761 -2.991 -0.261
3TH N7 N NR15 0.000 -5.674 0.108 0.284
3TH HN7 H H 0.000 -5.538 1.094 0.586
3TH C9 C CR55 0.000 -6.821 -0.420 -0.205
3TH C4 C CR55 0.000 -6.623 -1.771 -0.504
3TH C3 C CR15 0.000 -7.790 -2.465 -1.037
3TH H3 H H 0.000 -7.736 -3.517 -1.290
3TH S10 S S2 0.000 -8.516 -0.141 -0.648
3TH C2 C CR5 0.000 -8.931 -1.782 -1.210
3TH CL CL CL 0.000 -10.448 -2.357 -1.826
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
3TH O24 n/a C23 START
3TH C23 O24 C14 .
3TH N22 C23 C21 .
3TH HN22 N22 . .
3TH C21 N22 C16 .
3TH C20 C21 C19 .
3TH H20 C20 . .
3TH C19 C20 C18 .
3TH H19 C19 . .
3TH C18 C19 C17 .
3TH H18 C18 . .
3TH C17 C18 H17 .
3TH H17 C17 . .
3TH C16 C21 C15 .
3TH C15 C16 H151 .
3TH H152 C15 . .
3TH H151 C15 . .
3TH C14 C23 N13 .
3TH H14 C14 . .
3TH N13 C14 C11 .
3TH HN13 N13 . .
3TH C11 N13 C6 .
3TH O12 C11 . .
3TH C6 C11 N7 .
3TH C5 C6 H5 .
3TH H5 C5 . .
3TH N7 C6 C9 .
3TH HN7 N7 . .
3TH C9 N7 S10 .
3TH C4 C9 C3 .
3TH C3 C4 H3 .
3TH H3 C3 . .
3TH S10 C9 C2 .
3TH C2 S10 CL .
3TH CL C2 . END
3TH C2 C3 . ADD
3TH C4 C5 . ADD
3TH C14 C15 . ADD
3TH C16 C17 . 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
3TH CL C2 single 1.845 0.020
3TH C2 C3 double 1.387 0.020
3TH C2 S10 single 1.745 0.020
3TH C3 C4 single 1.390 0.020
3TH H3 C3 single 1.083 0.020
3TH C4 C5 single 1.390 0.020
3TH C4 C9 double 1.390 0.020
3TH C5 C6 double 1.387 0.020
3TH H5 C5 single 1.083 0.020
3TH N7 C6 single 1.340 0.020
3TH C6 C11 single 1.490 0.020
3TH C9 N7 single 1.395 0.020
3TH HN7 N7 single 1.040 0.020
3TH S10 C9 single 1.695 0.020
3TH O12 C11 double 1.220 0.020
3TH C11 N13 single 1.330 0.020
3TH N13 C14 single 1.450 0.020
3TH HN13 N13 single 1.010 0.020
3TH C14 C15 single 1.524 0.020
3TH C14 C23 single 1.500 0.020
3TH H14 C14 single 1.099 0.020
3TH C15 C16 single 1.511 0.020
3TH H151 C15 single 1.092 0.020
3TH H152 C15 single 1.092 0.020
3TH C16 C17 single 1.390 0.020
3TH C16 C21 double 1.487 0.020
3TH C17 C18 double 1.390 0.020
3TH H17 C17 single 1.083 0.020
3TH C18 C19 single 1.390 0.020
3TH H18 C18 single 1.083 0.020
3TH C19 C20 double 1.390 0.020
3TH H19 C19 single 1.083 0.020
3TH C20 C21 single 1.390 0.020
3TH H20 C20 single 1.083 0.020
3TH C21 N22 single 1.350 0.020
3TH N22 C23 single 1.330 0.020
3TH HN22 N22 single 1.010 0.020
3TH C23 O24 double 1.220 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
3TH O24 C23 N22 123.000 3.000
3TH O24 C23 C14 120.500 3.000
3TH N22 C23 C14 116.500 3.000
3TH C23 N22 HN22 120.000 3.000
3TH C23 N22 C21 120.000 3.000
3TH HN22 N22 C21 120.000 3.000
3TH N22 C21 C20 120.000 3.000
3TH N22 C21 C16 120.000 3.000
3TH C20 C21 C16 120.000 3.000
3TH C21 C20 H20 120.000 3.000
3TH C21 C20 C19 120.000 3.000
3TH H20 C20 C19 120.000 3.000
3TH C20 C19 H19 120.000 3.000
3TH C20 C19 C18 120.000 3.000
3TH H19 C19 C18 120.000 3.000
3TH C19 C18 H18 120.000 3.000
3TH C19 C18 C17 120.000 3.000
3TH H18 C18 C17 120.000 3.000
3TH C18 C17 H17 120.000 3.000
3TH C18 C17 C16 120.000 3.000
3TH H17 C17 C16 120.000 3.000
3TH C21 C16 C15 120.000 3.000
3TH C21 C16 C17 120.000 3.000
3TH C15 C16 C17 120.000 3.000
3TH C16 C15 H152 109.470 3.000
3TH C16 C15 H151 109.470 3.000
3TH C16 C15 C14 109.470 3.000
3TH H152 C15 H151 107.900 3.000
3TH H152 C15 C14 109.470 3.000
3TH H151 C15 C14 109.470 3.000
3TH C23 C14 H14 108.810 3.000
3TH C23 C14 N13 111.600 3.000
3TH C23 C14 C15 109.470 3.000
3TH H14 C14 N13 108.550 3.000
3TH H14 C14 C15 108.340 3.000
3TH N13 C14 C15 110.000 3.000
3TH C14 N13 HN13 118.500 3.000
3TH C14 N13 C11 121.500 3.000
3TH HN13 N13 C11 120.000 3.000
3TH N13 C11 O12 123.000 3.000
3TH N13 C11 C6 120.000 3.000
3TH O12 C11 C6 120.500 3.000
3TH C11 C6 C5 126.000 3.000
3TH C11 C6 N7 126.000 3.000
3TH C5 C6 N7 108.000 3.000
3TH C6 C5 H5 126.000 3.000
3TH C6 C5 C4 108.000 3.000
3TH H5 C5 C4 108.000 3.000
3TH C6 N7 HN7 126.000 3.000
3TH C6 N7 C9 108.000 3.000
3TH HN7 N7 C9 108.000 3.000
3TH N7 C9 C4 108.000 3.000
3TH N7 C9 S10 108.000 3.000
3TH C4 C9 S10 108.000 3.000
3TH C9 C4 C3 108.000 3.000
3TH C9 C4 C5 108.000 3.000
3TH C3 C4 C5 108.000 3.000
3TH C4 C3 H3 108.000 3.000
3TH C4 C3 C2 108.000 3.000
3TH H3 C3 C2 126.000 3.000
3TH C9 S10 C2 98.995 3.000
3TH S10 C2 CL 108.000 3.000
3TH S10 C2 C3 108.000 3.000
3TH CL C2 C3 108.000 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
3TH CONST_1 O24 C23 N22 C21 180.000 0.000 0
3TH var_1 C23 N22 C21 C16 0.000 20.000 1
3TH CONST_2 N22 C21 C20 C19 180.000 0.000 0
3TH CONST_3 C21 C20 C19 C18 0.000 0.000 0
3TH CONST_4 C20 C19 C18 C17 0.000 0.000 0
3TH CONST_5 C19 C18 C17 C16 0.000 0.000 0
3TH CONST_6 N22 C21 C16 C15 0.000 0.000 0
3TH CONST_7 C21 C16 C17 C18 0.000 0.000 0
3TH var_2 C21 C16 C15 C14 -30.000 20.000 2
3TH var_3 O24 C23 C14 N13 -90.000 20.000 3
3TH var_4 C23 C14 C15 C16 60.000 20.000 3
3TH var_5 C23 C14 N13 C11 84.934 20.000 3
3TH CONST_8 C14 N13 C11 C6 180.000 0.000 0
3TH var_6 N13 C11 C6 N7 0.045 20.000 1
3TH CONST_9 C11 C6 C5 C4 180.000 0.000 0
3TH CONST_10 C11 C6 N7 C9 180.000 0.000 0
3TH CONST_11 C6 N7 C9 S10 180.000 0.000 0
3TH CONST_12 N7 C9 C4 C3 180.000 0.000 0
3TH CONST_13 C9 C4 C5 C6 0.000 0.000 0
3TH CONST_14 C9 C4 C3 C2 0.000 0.000 0
3TH CONST_15 N7 C9 S10 C2 180.000 0.000 0
3TH CONST_16 C9 S10 C2 CL 180.000 0.000 0
3TH CONST_17 S10 C2 C3 C4 0.000 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
3TH chir_01 C14 N13 C15 C23 positiv
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
3TH plan-1 C2 0.020
3TH plan-1 CL 0.020
3TH plan-1 C3 0.020
3TH plan-1 S10 0.020
3TH plan-1 C4 0.020
3TH plan-1 H3 0.020
3TH plan-1 C5 0.020
3TH plan-1 C9 0.020
3TH plan-1 C6 0.020
3TH plan-1 N7 0.020
3TH plan-1 H5 0.020
3TH plan-1 C11 0.020
3TH plan-1 HN7 0.020
3TH plan-2 C11 0.020
3TH plan-2 C6 0.020
3TH plan-2 O12 0.020
3TH plan-2 N13 0.020
3TH plan-2 HN13 0.020
3TH plan-3 N13 0.020
3TH plan-3 C11 0.020
3TH plan-3 C14 0.020
3TH plan-3 HN13 0.020
3TH plan-4 C16 0.020
3TH plan-4 C15 0.020
3TH plan-4 C17 0.020
3TH plan-4 C21 0.020
3TH plan-4 C18 0.020
3TH plan-4 C19 0.020
3TH plan-4 C20 0.020
3TH plan-4 H17 0.020
3TH plan-4 H18 0.020
3TH plan-4 H19 0.020
3TH plan-4 H20 0.020
3TH plan-4 N22 0.020
3TH plan-4 HN22 0.020
3TH plan-5 N22 0.020
3TH plan-5 C21 0.020
3TH plan-5 C23 0.020
3TH plan-5 HN22 0.020
3TH plan-6 C23 0.020
3TH plan-6 C14 0.020
3TH plan-6 N22 0.020
3TH plan-6 O24 0.020
3TH plan-6 HN22 0.020
# ------------------------------------------------------
|
