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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
CPY CPY '1-(3-AMINO-4-CYCLOHEXYL-2-HYDROXYBUT' non-polymer 43 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPY
#
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
CPY O2 O O 0.000 0.000 0.000 0.000
CPY C2 C CR6 0.000 0.172 0.118 -1.203
CPY C3 C CR16 0.000 1.386 -0.291 -1.781
CPY HC3 H H 0.000 2.170 -0.714 -1.166
CPY C4 C CR16 0.000 1.565 -0.152 -3.126
CPY HC4 H H 0.000 2.495 -0.456 -3.589
CPY C5 C CR16 0.000 0.532 0.391 -3.902
CPY HC5 H H 0.000 0.660 0.506 -4.971
CPY C6 C CR16 0.000 -0.627 0.772 -3.313
CPY HC6 H H 0.000 -1.421 1.193 -3.916
CPY N1 N NR6 0.000 -0.802 0.631 -1.975
CPY CM C CH2 0.000 -2.067 1.050 -1.363
CPY HM1 H H 0.000 -2.492 1.877 -1.937
CPY HM2 H H 0.000 -1.884 1.377 -0.338
CPY CH C CH1 0.000 -3.045 -0.125 -1.359
CPY HH H H 0.000 -2.616 -0.956 -0.782
CPY OH O OH1 0.000 -3.284 -0.550 -2.701
CPY HO H H 0.000 -3.661 0.182 -3.208
CPY CA C CH1 0.000 -4.364 0.311 -0.720
CPY HA H H 0.000 -4.180 0.638 0.313
CPY N N NH2 0.000 -4.936 1.423 -1.491
CPY HN2 H H 0.000 -5.101 2.321 -1.049
CPY HN1 H H 0.000 -5.171 1.301 -2.469
CPY CB C CH2 0.000 -5.343 -0.863 -0.716
CPY HB1 H H 0.000 -4.916 -1.690 -0.144
CPY HB2 H H 0.000 -5.525 -1.188 -1.742
CPY CG C CH1 0.000 -6.662 -0.426 -0.076
CPY HG H H 0.000 -7.091 0.406 -0.653
CPY CD2 C CH2 0.000 -6.406 0.028 1.361
CPY HD21 H H 0.000 -5.706 0.867 1.358
CPY HD22 H H 0.000 -5.979 -0.798 1.933
CPY CE2 C CH2 0.000 -7.726 0.465 2.000
CPY HE21 H H 0.000 -8.150 1.293 1.428
CPY HE22 H H 0.000 -7.542 0.791 3.026
CPY CZ C CH2 0.000 -8.705 -0.709 2.004
CPY HCZ1 H H 0.000 -9.646 -0.396 2.461
CPY HCZ2 H H 0.000 -8.280 -1.535 2.579
CPY CE1 C CH2 0.000 -8.961 -1.164 0.567
CPY HE11 H H 0.000 -9.388 -0.338 -0.005
CPY HE12 H H 0.000 -9.661 -2.003 0.571
CPY CD1 C CH2 0.000 -7.641 -1.602 -0.072
CPY HD12 H H 0.000 -7.825 -1.927 -1.098
CPY HD11 H H 0.000 -7.217 -2.429 0.500
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
CPY O2 n/a C2 START
CPY C2 O2 C3 .
CPY C3 C2 C4 .
CPY HC3 C3 . .
CPY C4 C3 C5 .
CPY HC4 C4 . .
CPY C5 C4 C6 .
CPY HC5 C5 . .
CPY C6 C5 N1 .
CPY HC6 C6 . .
CPY N1 C6 CM .
CPY CM N1 CH .
CPY HM1 CM . .
CPY HM2 CM . .
CPY CH CM CA .
CPY HH CH . .
CPY OH CH HO .
CPY HO OH . .
CPY CA CH CB .
CPY HA CA . .
CPY N CA HN1 .
CPY HN2 N . .
CPY HN1 N . .
CPY CB CA CG .
CPY HB1 CB . .
CPY HB2 CB . .
CPY CG CB CD2 .
CPY HG CG . .
CPY CD2 CG CE2 .
CPY HD21 CD2 . .
CPY HD22 CD2 . .
CPY CE2 CD2 CZ .
CPY HE21 CE2 . .
CPY HE22 CE2 . .
CPY CZ CE2 CE1 .
CPY HCZ1 CZ . .
CPY HCZ2 CZ . .
CPY CE1 CZ CD1 .
CPY HE11 CE1 . .
CPY HE12 CE1 . .
CPY CD1 CE1 HD11 .
CPY HD12 CD1 . .
CPY HD11 CD1 . END
CPY CG CD1 . ADD
CPY N1 C2 . 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
CPY N CA single 1.450 0.020
CPY HN1 N single 1.010 0.020
CPY HN2 N single 1.010 0.020
CPY CB CA single 1.524 0.020
CPY CA CH single 1.524 0.020
CPY HA CA single 1.099 0.020
CPY CG CB single 1.524 0.020
CPY HB1 CB single 1.092 0.020
CPY HB2 CB single 1.092 0.020
CPY CG CD1 single 1.524 0.020
CPY CD2 CG single 1.524 0.020
CPY HG CG single 1.099 0.020
CPY CD1 CE1 single 1.524 0.020
CPY HD11 CD1 single 1.092 0.020
CPY HD12 CD1 single 1.092 0.020
CPY CE2 CD2 single 1.524 0.020
CPY HD21 CD2 single 1.092 0.020
CPY HD22 CD2 single 1.092 0.020
CPY CE1 CZ single 1.524 0.020
CPY HE11 CE1 single 1.092 0.020
CPY HE12 CE1 single 1.092 0.020
CPY CZ CE2 single 1.524 0.020
CPY HE21 CE2 single 1.092 0.020
CPY HE22 CE2 single 1.092 0.020
CPY HCZ1 CZ single 1.092 0.020
CPY HCZ2 CZ single 1.092 0.020
CPY OH CH single 1.432 0.020
CPY CH CM single 1.524 0.020
CPY HH CH single 1.099 0.020
CPY HO OH single 0.967 0.020
CPY CM N1 single 1.465 0.020
CPY HM1 CM single 1.092 0.020
CPY HM2 CM single 1.092 0.020
CPY N1 C2 single 1.410 0.020
CPY N1 C6 single 1.337 0.020
CPY C2 O2 double 1.250 0.020
CPY C3 C2 single 1.390 0.020
CPY C4 C3 double 1.390 0.020
CPY HC3 C3 single 1.083 0.020
CPY C5 C4 single 1.390 0.020
CPY HC4 C4 single 1.083 0.020
CPY C6 C5 double 1.390 0.020
CPY HC5 C5 single 1.083 0.020
CPY HC6 C6 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
CPY O2 C2 C3 120.000 3.000
CPY O2 C2 N1 120.000 3.000
CPY C3 C2 N1 120.000 3.000
CPY C2 C3 HC3 120.000 3.000
CPY C2 C3 C4 120.000 3.000
CPY HC3 C3 C4 120.000 3.000
CPY C3 C4 HC4 120.000 3.000
CPY C3 C4 C5 120.000 3.000
CPY HC4 C4 C5 120.000 3.000
CPY C4 C5 HC5 120.000 3.000
CPY C4 C5 C6 120.000 3.000
CPY HC5 C5 C6 120.000 3.000
CPY C5 C6 HC6 120.000 3.000
CPY C5 C6 N1 120.000 3.000
CPY HC6 C6 N1 120.000 3.000
CPY C6 N1 CM 120.000 3.000
CPY C6 N1 C2 120.000 3.000
CPY CM N1 C2 120.000 3.000
CPY N1 CM HM1 109.470 3.000
CPY N1 CM HM2 109.470 3.000
CPY N1 CM CH 109.470 3.000
CPY HM1 CM HM2 107.900 3.000
CPY HM1 CM CH 109.470 3.000
CPY HM2 CM CH 109.470 3.000
CPY CM CH HH 108.340 3.000
CPY CM CH OH 109.470 3.000
CPY CM CH CA 111.000 3.000
CPY HH CH OH 109.470 3.000
CPY HH CH CA 108.340 3.000
CPY OH CH CA 109.470 3.000
CPY CH OH HO 109.470 3.000
CPY CH CA HA 108.340 3.000
CPY CH CA N 109.470 3.000
CPY CH CA CB 111.000 3.000
CPY HA CA N 109.470 3.000
CPY HA CA CB 108.340 3.000
CPY N CA CB 109.470 3.000
CPY CA N HN2 120.000 3.000
CPY CA N HN1 120.000 3.000
CPY HN2 N HN1 120.000 3.000
CPY CA CB HB1 109.470 3.000
CPY CA CB HB2 109.470 3.000
CPY CA CB CG 111.000 3.000
CPY HB1 CB HB2 107.900 3.000
CPY HB1 CB CG 109.470 3.000
CPY HB2 CB CG 109.470 3.000
CPY CB CG HG 108.340 3.000
CPY CB CG CD2 109.470 3.000
CPY CB CG CD1 109.470 3.000
CPY HG CG CD2 108.340 3.000
CPY HG CG CD1 108.340 3.000
CPY CD2 CG CD1 109.470 3.000
CPY CG CD2 HD21 109.470 3.000
CPY CG CD2 HD22 109.470 3.000
CPY CG CD2 CE2 111.000 3.000
CPY HD21 CD2 HD22 107.900 3.000
CPY HD21 CD2 CE2 109.470 3.000
CPY HD22 CD2 CE2 109.470 3.000
CPY CD2 CE2 HE21 109.470 3.000
CPY CD2 CE2 HE22 109.470 3.000
CPY CD2 CE2 CZ 111.000 3.000
CPY HE21 CE2 HE22 107.900 3.000
CPY HE21 CE2 CZ 109.470 3.000
CPY HE22 CE2 CZ 109.470 3.000
CPY CE2 CZ HCZ1 109.470 3.000
CPY CE2 CZ HCZ2 109.470 3.000
CPY CE2 CZ CE1 111.000 3.000
CPY HCZ1 CZ HCZ2 107.900 3.000
CPY HCZ1 CZ CE1 109.470 3.000
CPY HCZ2 CZ CE1 109.470 3.000
CPY CZ CE1 HE11 109.470 3.000
CPY CZ CE1 HE12 109.470 3.000
CPY CZ CE1 CD1 111.000 3.000
CPY HE11 CE1 HE12 107.900 3.000
CPY HE11 CE1 CD1 109.470 3.000
CPY HE12 CE1 CD1 109.470 3.000
CPY CE1 CD1 HD12 109.470 3.000
CPY CE1 CD1 HD11 109.470 3.000
CPY CE1 CD1 CG 111.000 3.000
CPY HD12 CD1 HD11 107.900 3.000
CPY HD12 CD1 CG 109.470 3.000
CPY HD11 CD1 CG 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
CPY CONST_1 O2 C2 C3 C4 180.000 0.000 0
CPY CONST_2 C2 C3 C4 C5 0.000 0.000 0
CPY CONST_3 C3 C4 C5 C6 0.000 0.000 0
CPY CONST_4 C4 C5 C6 N1 0.000 0.000 0
CPY CONST_5 C5 C6 N1 CM 180.000 0.000 0
CPY CONST_6 C6 N1 C2 O2 180.000 0.000 0
CPY var_1 C6 N1 CM CH 90.074 20.000 1
CPY var_2 N1 CM CH CA 179.943 20.000 3
CPY var_3 CM CH OH HO -60.013 20.000 1
CPY var_4 CM CH CA CB 179.952 20.000 3
CPY var_5 CH CA N HN1 60.042 20.000 1
CPY var_6 CH CA CB CG -179.988 20.000 3
CPY var_7 CA CB CG CD2 -60.010 20.000 3
CPY var_8 CB CG CD1 CE1 180.000 20.000 3
CPY var_9 CB CG CD2 CE2 180.000 20.000 3
CPY var_10 CG CD2 CE2 CZ 60.000 20.000 3
CPY var_11 CD2 CE2 CZ CE1 -60.000 20.000 3
CPY var_12 CE2 CZ CE1 CD1 60.000 20.000 3
CPY var_13 CZ CE1 CD1 CG -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
CPY chir_01 CA N CB CH negativ
CPY chir_02 CG CB CD1 CD2 negativ
CPY chir_03 CH CA OH CM 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
CPY plan-1 N 0.020
CPY plan-1 CA 0.020
CPY plan-1 HN1 0.020
CPY plan-1 HN2 0.020
CPY plan-2 N1 0.020
CPY plan-2 CM 0.020
CPY plan-2 C2 0.020
CPY plan-2 C6 0.020
CPY plan-2 C3 0.020
CPY plan-2 C4 0.020
CPY plan-2 C5 0.020
CPY plan-2 O2 0.020
CPY plan-2 HC3 0.020
CPY plan-2 HC4 0.020
CPY plan-2 HC5 0.020
CPY plan-2 HC6 0.020
# ------------------------------------------------------
|
