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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
CHS CHS '4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTA' non-polymer 35 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CHS
#
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
CHS OXT O OC -0.500 0.000 0.000 0.000
CHS C C C 0.000 -1.008 -0.233 -0.703
CHS O O OC -0.500 -0.880 -0.792 -1.815
CHS CM C CH2 0.000 -2.377 0.157 -0.210
CHS HM1 H H 0.000 -2.410 1.237 -0.048
CHS HM2 H H 0.000 -2.585 -0.357 0.731
CHS CH C CH1 0.000 -3.427 -0.236 -1.251
CHS HH H H 0.000 -3.392 -1.322 -1.413
CHS OH O OH1 0.000 -3.153 0.437 -2.481
CHS HO H H 0.000 -3.183 1.393 -2.339
CHS CA C CH1 0.000 -4.817 0.161 -0.751
CHS HA H H 0.000 -5.028 -0.357 0.195
CHS N N NH2 0.000 -4.862 1.613 -0.535
CHS H2 H H 0.000 -4.021 2.171 -0.628
CHS H H H 0.000 -5.735 2.068 -0.292
CHS CB C CH2 0.000 -5.865 -0.232 -1.792
CHS HB2 H H 0.000 -5.830 -1.312 -1.954
CHS HB3 H H 0.000 -5.655 0.283 -2.732
CHS CG C CH1 0.000 -7.255 0.164 -1.291
CHS HG H H 0.000 -7.289 1.251 -1.129
CHS CD2 C CH2 0.000 -7.548 -0.556 0.025
CHS HD23 H H 0.000 -6.798 -0.275 0.767
CHS HD22 H H 0.000 -7.513 -1.635 -0.136
CHS CE2 C CH2 0.000 -8.939 -0.158 0.526
CHS HE23 H H 0.000 -8.972 0.922 0.687
CHS HE22 H H 0.000 -9.147 -0.672 1.466
CHS CZ C CH2 0.000 -9.987 -0.552 -0.516
CHS HZ2 H H 0.000 -10.979 -0.270 -0.158
CHS HZ3 H H 0.000 -9.953 -1.632 -0.676
CHS CE1 C CH2 0.000 -9.694 0.169 -1.832
CHS HE12 H H 0.000 -9.729 1.248 -1.671
CHS HE13 H H 0.000 -10.444 -0.112 -2.575
CHS CD1 C CH2 0.000 -8.304 -0.229 -2.333
CHS HD13 H H 0.000 -8.096 0.286 -3.274
CHS HD12 H H 0.000 -8.271 -1.308 -2.495
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
CHS OXT n/a C START
CHS C OXT CM .
CHS O C . .
CHS CM C CH .
CHS HM1 CM . .
CHS HM2 CM . .
CHS CH CM CA .
CHS HH CH . .
CHS OH CH HO .
CHS HO OH . .
CHS CA CH CB .
CHS HA CA . .
CHS N CA H .
CHS H2 N . .
CHS H N . .
CHS CB CA CG .
CHS HB2 CB . .
CHS HB3 CB . .
CHS CG CB CD2 .
CHS HG CG . .
CHS CD2 CG CE2 .
CHS HD23 CD2 . .
CHS HD22 CD2 . .
CHS CE2 CD2 CZ .
CHS HE23 CE2 . .
CHS HE22 CE2 . .
CHS CZ CE2 CE1 .
CHS HZ2 CZ . .
CHS HZ3 CZ . .
CHS CE1 CZ CD1 .
CHS HE12 CE1 . .
CHS HE13 CE1 . .
CHS CD1 CE1 HD12 .
CHS HD13 CD1 . .
CHS HD12 CD1 . END
CHS CG CD1 . 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
CHS N CA single 1.450 0.020
CHS H N single 1.010 0.020
CHS H2 N single 1.010 0.020
CHS CB CA single 1.524 0.020
CHS CA CH single 1.524 0.020
CHS HA CA single 1.099 0.020
CHS CG CB single 1.524 0.020
CHS HB2 CB single 1.092 0.020
CHS HB3 CB single 1.092 0.020
CHS CG CD1 single 1.524 0.020
CHS CD2 CG single 1.524 0.020
CHS HG CG single 1.099 0.020
CHS CD1 CE1 single 1.524 0.020
CHS HD12 CD1 single 1.092 0.020
CHS HD13 CD1 single 1.092 0.020
CHS CE2 CD2 single 1.524 0.020
CHS HD23 CD2 single 1.092 0.020
CHS HD22 CD2 single 1.092 0.020
CHS CE1 CZ single 1.524 0.020
CHS HE12 CE1 single 1.092 0.020
CHS HE13 CE1 single 1.092 0.020
CHS CZ CE2 single 1.524 0.020
CHS HE23 CE2 single 1.092 0.020
CHS HE22 CE2 single 1.092 0.020
CHS HZ2 CZ single 1.092 0.020
CHS HZ3 CZ single 1.092 0.020
CHS OH CH single 1.432 0.020
CHS CH CM single 1.524 0.020
CHS HH CH single 1.099 0.020
CHS HO OH single 0.967 0.020
CHS CM C single 1.510 0.020
CHS HM1 CM single 1.092 0.020
CHS HM2 CM single 1.092 0.020
CHS O C deloc 1.250 0.020
CHS C OXT deloc 1.250 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
CHS OXT C O 123.000 3.000
CHS OXT C CM 118.500 3.000
CHS O C CM 118.500 3.000
CHS C CM HM1 109.470 3.000
CHS C CM HM2 109.470 3.000
CHS C CM CH 109.470 3.000
CHS HM1 CM HM2 107.900 3.000
CHS HM1 CM CH 109.470 3.000
CHS HM2 CM CH 109.470 3.000
CHS CM CH HH 108.340 3.000
CHS CM CH OH 109.470 3.000
CHS CM CH CA 111.000 3.000
CHS HH CH OH 109.470 3.000
CHS HH CH CA 108.340 3.000
CHS OH CH CA 109.470 3.000
CHS CH OH HO 109.470 3.000
CHS CH CA HA 108.340 3.000
CHS CH CA N 109.470 3.000
CHS CH CA CB 111.000 3.000
CHS HA CA N 109.470 3.000
CHS HA CA CB 108.340 3.000
CHS N CA CB 109.470 3.000
CHS CA N H2 120.000 3.000
CHS CA N H 120.000 3.000
CHS H2 N H 120.000 3.000
CHS CA CB HB2 109.470 3.000
CHS CA CB HB3 109.470 3.000
CHS CA CB CG 111.000 3.000
CHS HB2 CB HB3 107.900 3.000
CHS HB2 CB CG 109.470 3.000
CHS HB3 CB CG 109.470 3.000
CHS CB CG HG 108.340 3.000
CHS CB CG CD2 109.470 3.000
CHS CB CG CD1 109.470 3.000
CHS HG CG CD2 108.340 3.000
CHS HG CG CD1 108.340 3.000
CHS CD2 CG CD1 109.470 3.000
CHS CG CD2 HD23 109.470 3.000
CHS CG CD2 HD22 109.470 3.000
CHS CG CD2 CE2 111.000 3.000
CHS HD23 CD2 HD22 107.900 3.000
CHS HD23 CD2 CE2 109.470 3.000
CHS HD22 CD2 CE2 109.470 3.000
CHS CD2 CE2 HE23 109.470 3.000
CHS CD2 CE2 HE22 109.470 3.000
CHS CD2 CE2 CZ 111.000 3.000
CHS HE23 CE2 HE22 107.900 3.000
CHS HE23 CE2 CZ 109.470 3.000
CHS HE22 CE2 CZ 109.470 3.000
CHS CE2 CZ HZ2 109.470 3.000
CHS CE2 CZ HZ3 109.470 3.000
CHS CE2 CZ CE1 111.000 3.000
CHS HZ2 CZ HZ3 107.900 3.000
CHS HZ2 CZ CE1 109.470 3.000
CHS HZ3 CZ CE1 109.470 3.000
CHS CZ CE1 HE12 109.470 3.000
CHS CZ CE1 HE13 109.470 3.000
CHS CZ CE1 CD1 111.000 3.000
CHS HE12 CE1 HE13 107.900 3.000
CHS HE12 CE1 CD1 109.470 3.000
CHS HE13 CE1 CD1 109.470 3.000
CHS CE1 CD1 HD13 109.470 3.000
CHS CE1 CD1 HD12 109.470 3.000
CHS CE1 CD1 CG 111.000 3.000
CHS HD13 CD1 HD12 107.900 3.000
CHS HD13 CD1 CG 109.470 3.000
CHS HD12 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
CHS var_1 OXT C CM CH 179.961 20.000 3
CHS var_2 C CM CH CA -179.995 20.000 3
CHS var_3 CM CH OH HO -60.017 20.000 1
CHS var_4 CM CH CA CB 179.996 20.000 3
CHS var_5 CH CA N H 173.842 20.000 1
CHS var_6 CH CA CB CG 179.987 20.000 3
CHS var_7 CA CB CG CD2 -59.959 20.000 3
CHS var_8 CB CG CD1 CE1 180.000 20.000 3
CHS var_9 CB CG CD2 CE2 180.000 20.000 3
CHS var_10 CG CD2 CE2 CZ 60.000 20.000 3
CHS var_11 CD2 CE2 CZ CE1 -60.000 20.000 3
CHS var_12 CE2 CZ CE1 CD1 60.000 20.000 3
CHS 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
CHS chir_01 CA N CB CH negativ
CHS chir_02 CG CB CD1 CD2 negativ
CHS 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
CHS plan-1 N 0.020
CHS plan-1 CA 0.020
CHS plan-1 H 0.020
CHS plan-1 H2 0.020
CHS plan-2 C 0.020
CHS plan-2 CM 0.020
CHS plan-2 O 0.020
CHS plan-2 OXT 0.020
# ------------------------------------------------------
|
