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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
3SP 3SP 'N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALA' non-polymer 64 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3SP
#
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
3SP O32 O OC -0.500 0.000 0.000 0.000
3SP C23 C C 0.000 -0.814 -0.675 0.668
3SP O31 O OC -0.500 -0.479 -1.793 1.118
3SP C22 C CH2 0.000 -2.199 -0.142 0.932
3SP H221 H H 0.000 -2.355 -0.051 2.009
3SP H222 H H 0.000 -2.939 -0.828 0.514
3SP N21 N NH1 0.000 -2.342 1.179 0.302
3SP HN21 H H 0.000 -1.673 1.636 -0.300
3SP C20 C CH1 0.000 -3.649 1.705 0.719
3SP H20 H H 0.000 -3.745 2.749 0.391
3SP C24 C CH2 0.000 -3.763 1.637 2.244
3SP H241 H H 0.000 -3.545 0.621 2.579
3SP H242 H H 0.000 -4.777 1.908 2.544
3SP C25 C CH1 0.000 -2.765 2.609 2.874
3SP H25 H H 0.000 -2.905 3.609 2.441
3SP C30 C CH2 0.000 -1.339 2.128 2.596
3SP H301 H H 0.000 -1.174 2.083 1.518
3SP H302 H H 0.000 -1.201 1.133 3.026
3SP C29 C CH2 0.000 -0.340 3.100 3.226
3SP H291 H H 0.000 -0.478 4.094 2.795
3SP H292 H H 0.000 0.677 2.757 3.027
3SP C28 C CH2 0.000 -0.573 3.161 4.738
3SP H281 H H 0.000 0.141 3.854 5.187
3SP H282 H H 0.000 -0.433 2.167 5.167
3SP C27 C CH2 0.000 -1.998 3.642 5.016
3SP H271 H H 0.000 -2.136 4.637 4.587
3SP H272 H H 0.000 -2.162 3.686 6.095
3SP C26 C CH2 0.000 -2.997 2.670 4.386
3SP H262 H H 0.000 -4.014 3.015 4.585
3SP H261 H H 0.000 -2.859 1.677 4.817
3SP C18 C C 0.000 -4.746 0.880 0.096
3SP O19 O O 0.000 -4.499 -0.223 -0.343
3SP N17 N N 0.000 -6.000 1.368 0.027
3SP C16 C CH2 0.000 -6.463 2.631 0.625
3SP H161 H H 0.000 -5.900 3.475 0.221
3SP H162 H H 0.000 -6.349 2.605 1.711
3SP C15 C CH2 0.000 -7.956 2.788 0.267
3SP H151 H H 0.000 -8.221 3.816 0.015
3SP H152 H H 0.000 -8.617 2.426 1.057
3SP C14 C CH2 0.000 -8.108 1.890 -0.989
3SP H142 H H 0.000 -7.792 2.382 -1.911
3SP H141 H H 0.000 -9.118 1.495 -1.117
3SP C13 C CH1 0.000 -7.136 0.729 -0.662
3SP H13 H H 0.000 -7.622 -0.002 0.000
3SP C11 C C 0.000 -6.672 0.061 -1.929
3SP O12 O O 0.000 -5.732 0.515 -2.547
3SP N10 N NH1 0.000 -7.301 -1.043 -2.378
3SP HN10 H H 0.000 -8.084 -1.423 -1.865
3SP C9 C CH2 0.000 -6.850 -1.693 -3.611
3SP H91 H H 0.000 -5.811 -2.008 -3.496
3SP H92 H H 0.000 -6.926 -0.988 -4.442
3SP C4 C CR5 0.000 -7.714 -2.896 -3.891
3SP C3 C CR15 0.000 -8.862 -2.960 -4.611
3SP H3 H H 0.000 -9.271 -2.069 -5.070
3SP C2 C CR15 0.000 -9.500 -4.170 -4.751
3SP H2 H H 0.000 -10.413 -4.265 -5.326
3SP S5 S S2 0.000 -7.483 -4.533 -3.370
3SP C1 C CR5 0.000 -8.925 -5.262 -4.126
3SP C6 C C 0.000 -9.379 -6.661 -4.099
3SP N8 N NH2 0.000 -8.648 -7.611 -3.414
3SP HN82 H H 0.000 -7.792 -7.358 -2.923
3SP HN81 H H 0.000 -8.951 -8.583 -3.387
3SP N7 N N 0.000 -10.474 -7.005 -4.723
3SP HN7 H H 0.000 -10.994 -6.353 -5.204
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
3SP O32 n/a C23 START
3SP C23 O32 C22 .
3SP O31 C23 . .
3SP C22 C23 N21 .
3SP H221 C22 . .
3SP H222 C22 . .
3SP N21 C22 C20 .
3SP HN21 N21 . .
3SP C20 N21 C18 .
3SP H20 C20 . .
3SP C24 C20 C25 .
3SP H241 C24 . .
3SP H242 C24 . .
3SP C25 C24 C30 .
3SP H25 C25 . .
3SP C30 C25 C29 .
3SP H301 C30 . .
3SP H302 C30 . .
3SP C29 C30 C28 .
3SP H291 C29 . .
3SP H292 C29 . .
3SP C28 C29 C27 .
3SP H281 C28 . .
3SP H282 C28 . .
3SP C27 C28 C26 .
3SP H271 C27 . .
3SP H272 C27 . .
3SP C26 C27 H261 .
3SP H262 C26 . .
3SP H261 C26 . .
3SP C18 C20 N17 .
3SP O19 C18 . .
3SP N17 C18 C13 .
3SP C16 N17 C15 .
3SP H161 C16 . .
3SP H162 C16 . .
3SP C15 C16 C14 .
3SP H151 C15 . .
3SP H152 C15 . .
3SP C14 C15 H141 .
3SP H142 C14 . .
3SP H141 C14 . .
3SP C13 N17 C11 .
3SP H13 C13 . .
3SP C11 C13 N10 .
3SP O12 C11 . .
3SP N10 C11 C9 .
3SP HN10 N10 . .
3SP C9 N10 C4 .
3SP H91 C9 . .
3SP H92 C9 . .
3SP C4 C9 S5 .
3SP C3 C4 C2 .
3SP H3 C3 . .
3SP C2 C3 H2 .
3SP H2 C2 . .
3SP S5 C4 C1 .
3SP C1 S5 C6 .
3SP C6 C1 N7 .
3SP N8 C6 HN81 .
3SP HN82 N8 . .
3SP HN81 N8 . .
3SP N7 C6 HN7 .
3SP HN7 N7 . END
3SP C1 C2 . ADD
3SP C13 C14 . ADD
3SP C25 C26 . 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
3SP C1 C2 double 1.387 0.020
3SP C1 S5 single 1.745 0.020
3SP C6 C1 single 1.490 0.020
3SP C2 C3 single 1.380 0.020
3SP H2 C2 single 1.083 0.020
3SP C3 C4 double 1.387 0.020
3SP H3 C3 single 1.083 0.020
3SP S5 C4 single 1.745 0.020
3SP C4 C9 single 1.510 0.020
3SP N7 C6 double 1.260 0.020
3SP N8 C6 single 1.332 0.020
3SP HN7 N7 single 0.954 0.020
3SP HN81 N8 single 1.010 0.020
3SP HN82 N8 single 1.010 0.020
3SP C9 N10 single 1.450 0.020
3SP H91 C9 single 1.092 0.020
3SP H92 C9 single 1.092 0.020
3SP N10 C11 single 1.330 0.020
3SP HN10 N10 single 1.010 0.020
3SP O12 C11 double 1.220 0.020
3SP C11 C13 single 1.500 0.020
3SP C13 C14 single 1.524 0.020
3SP C13 N17 single 1.455 0.020
3SP H13 C13 single 1.099 0.020
3SP C14 C15 single 1.524 0.020
3SP H141 C14 single 1.092 0.020
3SP H142 C14 single 1.092 0.020
3SP C15 C16 single 1.524 0.020
3SP H151 C15 single 1.092 0.020
3SP H152 C15 single 1.092 0.020
3SP C16 N17 single 1.455 0.020
3SP H161 C16 single 1.092 0.020
3SP H162 C16 single 1.092 0.020
3SP N17 C18 single 1.330 0.020
3SP O19 C18 double 1.220 0.020
3SP C18 C20 single 1.500 0.020
3SP C20 N21 single 1.450 0.020
3SP C24 C20 single 1.524 0.020
3SP H20 C20 single 1.099 0.020
3SP N21 C22 single 1.450 0.020
3SP HN21 N21 single 1.010 0.020
3SP C22 C23 single 1.510 0.020
3SP H221 C22 single 1.092 0.020
3SP H222 C22 single 1.092 0.020
3SP O31 C23 deloc 1.250 0.020
3SP C23 O32 deloc 1.250 0.020
3SP C25 C24 single 1.524 0.020
3SP H241 C24 single 1.092 0.020
3SP H242 C24 single 1.092 0.020
3SP C25 C26 single 1.524 0.020
3SP C30 C25 single 1.524 0.020
3SP H25 C25 single 1.099 0.020
3SP C26 C27 single 1.524 0.020
3SP H261 C26 single 1.092 0.020
3SP H262 C26 single 1.092 0.020
3SP C27 C28 single 1.524 0.020
3SP H271 C27 single 1.092 0.020
3SP H272 C27 single 1.092 0.020
3SP C28 C29 single 1.524 0.020
3SP H281 C28 single 1.092 0.020
3SP H282 C28 single 1.092 0.020
3SP C29 C30 single 1.524 0.020
3SP H291 C29 single 1.092 0.020
3SP H292 C29 single 1.092 0.020
3SP H301 C30 single 1.092 0.020
3SP H302 C30 single 1.092 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
3SP O32 C23 O31 123.000 3.000
3SP O32 C23 C22 118.500 3.000
3SP O31 C23 C22 118.500 3.000
3SP C23 C22 H221 109.470 3.000
3SP C23 C22 H222 109.470 3.000
3SP C23 C22 N21 111.600 3.000
3SP H221 C22 H222 107.900 3.000
3SP H221 C22 N21 109.470 3.000
3SP H222 C22 N21 109.470 3.000
3SP C22 N21 HN21 118.500 3.000
3SP C22 N21 C20 120.000 3.000
3SP HN21 N21 C20 118.500 3.000
3SP N21 C20 H20 108.550 3.000
3SP N21 C20 C24 110.000 3.000
3SP N21 C20 C18 111.600 3.000
3SP H20 C20 C24 108.340 3.000
3SP H20 C20 C18 108.810 3.000
3SP C24 C20 C18 109.470 3.000
3SP C20 C24 H241 109.470 3.000
3SP C20 C24 H242 109.470 3.000
3SP C20 C24 C25 111.000 3.000
3SP H241 C24 H242 107.900 3.000
3SP H241 C24 C25 109.470 3.000
3SP H242 C24 C25 109.470 3.000
3SP C24 C25 H25 108.340 3.000
3SP C24 C25 C30 109.470 3.000
3SP C24 C25 C26 109.470 3.000
3SP H25 C25 C30 108.340 3.000
3SP H25 C25 C26 108.340 3.000
3SP C30 C25 C26 109.470 3.000
3SP C25 C30 H301 109.470 3.000
3SP C25 C30 H302 109.470 3.000
3SP C25 C30 C29 111.000 3.000
3SP H301 C30 H302 107.900 3.000
3SP H301 C30 C29 109.470 3.000
3SP H302 C30 C29 109.470 3.000
3SP C30 C29 H291 109.470 3.000
3SP C30 C29 H292 109.470 3.000
3SP C30 C29 C28 111.000 3.000
3SP H291 C29 H292 107.900 3.000
3SP H291 C29 C28 109.470 3.000
3SP H292 C29 C28 109.470 3.000
3SP C29 C28 H281 109.470 3.000
3SP C29 C28 H282 109.470 3.000
3SP C29 C28 C27 111.000 3.000
3SP H281 C28 H282 107.900 3.000
3SP H281 C28 C27 109.470 3.000
3SP H282 C28 C27 109.470 3.000
3SP C28 C27 H271 109.470 3.000
3SP C28 C27 H272 109.470 3.000
3SP C28 C27 C26 111.000 3.000
3SP H271 C27 H272 107.900 3.000
3SP H271 C27 C26 109.470 3.000
3SP H272 C27 C26 109.470 3.000
3SP C27 C26 H262 109.470 3.000
3SP C27 C26 H261 109.470 3.000
3SP C27 C26 C25 111.000 3.000
3SP H262 C26 H261 107.900 3.000
3SP H262 C26 C25 109.470 3.000
3SP H261 C26 C25 109.470 3.000
3SP C20 C18 O19 120.500 3.000
3SP C20 C18 N17 116.500 3.000
3SP O19 C18 N17 123.000 3.000
3SP C18 N17 C16 127.000 3.000
3SP C18 N17 C13 121.000 3.000
3SP C16 N17 C13 112.000 3.000
3SP N17 C16 H161 109.470 3.000
3SP N17 C16 H162 109.470 3.000
3SP N17 C16 C15 105.000 3.000
3SP H161 C16 H162 107.900 3.000
3SP H161 C16 C15 109.470 3.000
3SP H162 C16 C15 109.470 3.000
3SP C16 C15 H151 109.470 3.000
3SP C16 C15 H152 109.470 3.000
3SP C16 C15 C14 111.000 3.000
3SP H151 C15 H152 107.900 3.000
3SP H151 C15 C14 109.470 3.000
3SP H152 C15 C14 109.470 3.000
3SP C15 C14 H142 109.470 3.000
3SP C15 C14 H141 109.470 3.000
3SP C15 C14 C13 111.000 3.000
3SP H142 C14 H141 107.900 3.000
3SP H142 C14 C13 109.470 3.000
3SP H141 C14 C13 109.470 3.000
3SP N17 C13 H13 109.470 3.000
3SP N17 C13 C11 111.600 3.000
3SP N17 C13 C14 105.000 3.000
3SP H13 C13 C11 108.810 3.000
3SP H13 C13 C14 108.340 3.000
3SP C11 C13 C14 109.470 3.000
3SP C13 C11 O12 120.500 3.000
3SP C13 C11 N10 116.500 3.000
3SP O12 C11 N10 123.000 3.000
3SP C11 N10 HN10 120.000 3.000
3SP C11 N10 C9 121.500 3.000
3SP HN10 N10 C9 118.500 3.000
3SP N10 C9 H91 109.470 3.000
3SP N10 C9 H92 109.470 3.000
3SP N10 C9 C4 109.500 3.000
3SP H91 C9 H92 107.900 3.000
3SP H91 C9 C4 109.470 3.000
3SP H92 C9 C4 109.470 3.000
3SP C9 C4 C3 126.000 3.000
3SP C9 C4 S5 108.000 3.000
3SP C3 C4 S5 108.000 3.000
3SP C4 C3 H3 126.000 3.000
3SP C4 C3 C2 108.000 3.000
3SP H3 C3 C2 126.000 3.000
3SP C3 C2 H2 126.000 3.000
3SP C3 C2 C1 108.000 3.000
3SP H2 C2 C1 126.000 3.000
3SP C4 S5 C1 98.663 3.000
3SP S5 C1 C6 108.000 3.000
3SP S5 C1 C2 108.000 3.000
3SP C6 C1 C2 126.000 3.000
3SP C1 C6 N8 120.000 3.000
3SP C1 C6 N7 120.000 3.000
3SP N8 C6 N7 120.000 3.000
3SP C6 N8 HN82 120.000 3.000
3SP C6 N8 HN81 120.000 3.000
3SP HN82 N8 HN81 120.000 3.000
3SP C6 N7 HN7 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
3SP var_1 O32 C23 C22 N21 0.040 20.000 3
3SP var_2 C23 C22 N21 C20 -173.851 20.000 3
3SP var_3 C22 N21 C20 C18 -67.953 20.000 3
3SP var_4 N21 C20 C24 C25 66.997 20.000 3
3SP var_5 C20 C24 C25 C30 -66.968 20.000 3
3SP var_6 C24 C25 C26 C27 180.000 20.000 3
3SP var_7 C24 C25 C30 C29 180.000 20.000 3
3SP var_8 C25 C30 C29 C28 60.000 20.000 3
3SP var_9 C30 C29 C28 C27 -60.000 20.000 3
3SP var_10 C29 C28 C27 C26 60.000 20.000 3
3SP var_11 C28 C27 C26 C25 -60.000 20.000 3
3SP var_12 N21 C20 C18 N17 -161.925 20.000 3
3SP CONST_1 C20 C18 N17 C13 180.000 0.000 0
3SP var_13 C18 N17 C16 C15 180.000 20.000 1
3SP var_14 N17 C16 C15 C14 -30.000 20.000 3
3SP var_15 C16 C15 C14 C13 30.000 20.000 3
3SP var_16 C18 N17 C13 C11 -30.000 20.000 3
3SP var_17 N17 C13 C14 C15 -30.000 20.000 3
3SP var_18 N17 C13 C11 N10 149.090 20.000 3
3SP CONST_2 C13 C11 N10 C9 180.000 0.000 0
3SP var_19 C11 N10 C9 C4 -179.993 20.000 3
3SP var_20 N10 C9 C4 S5 -89.960 20.000 2
3SP CONST_3 C9 C4 C3 C2 180.000 0.000 0
3SP CONST_4 C4 C3 C2 C1 0.000 0.000 0
3SP CONST_5 C9 C4 S5 C1 180.000 0.000 0
3SP CONST_6 C4 S5 C1 C6 180.000 0.000 0
3SP CONST_7 S5 C1 C2 C3 0.000 0.000 0
3SP var_21 S5 C1 C6 N7 -179.937 20.000 1
3SP CONST_8 C1 C6 N8 HN81 180.000 0.000 0
3SP CONST_9 C1 C6 N7 HN7 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
3SP chir_01 C13 C11 C14 N17 positiv
3SP chir_02 C20 C18 N21 C24 positiv
3SP chir_03 C25 C24 C26 C30 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
3SP plan-1 C1 0.020
3SP plan-1 C2 0.020
3SP plan-1 S5 0.020
3SP plan-1 C6 0.020
3SP plan-1 C3 0.020
3SP plan-1 C4 0.020
3SP plan-1 H2 0.020
3SP plan-1 H3 0.020
3SP plan-1 C9 0.020
3SP plan-2 C6 0.020
3SP plan-2 C1 0.020
3SP plan-2 N7 0.020
3SP plan-2 N8 0.020
3SP plan-2 HN7 0.020
3SP plan-2 HN82 0.020
3SP plan-2 HN81 0.020
3SP plan-3 N8 0.020
3SP plan-3 C6 0.020
3SP plan-3 HN81 0.020
3SP plan-3 HN82 0.020
3SP plan-4 N10 0.020
3SP plan-4 C9 0.020
3SP plan-4 C11 0.020
3SP plan-4 HN10 0.020
3SP plan-5 C11 0.020
3SP plan-5 N10 0.020
3SP plan-5 O12 0.020
3SP plan-5 C13 0.020
3SP plan-5 HN10 0.020
3SP plan-6 N17 0.020
3SP plan-6 C13 0.020
3SP plan-6 C16 0.020
3SP plan-6 C18 0.020
3SP plan-7 C18 0.020
3SP plan-7 N17 0.020
3SP plan-7 O19 0.020
3SP plan-7 C20 0.020
3SP plan-8 N21 0.020
3SP plan-8 C20 0.020
3SP plan-8 C22 0.020
3SP plan-8 HN21 0.020
3SP plan-9 C23 0.020
3SP plan-9 C22 0.020
3SP plan-9 O31 0.020
3SP plan-9 O32 0.020
# ------------------------------------------------------
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