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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
AHS AHS '(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTY' non-polymer 50 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AHS
#
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
AHS O O O 0.000 0.000 0.000 0.000
AHS C C C 0.000 -1.141 -0.205 0.366
AHS OXT O OH1 0.000 -1.558 -1.466 0.590
AHS HXT H H 0.000 -2.484 -1.457 0.874
AHS N1 N N 0.000 -1.986 0.827 0.548
AHS CB2 C CH2 0.000 -1.531 2.199 0.304
AHS HB21 H H 0.000 -2.375 2.809 -0.024
AHS HB22 H H 0.000 -0.763 2.195 -0.472
AHS CG2 C CH1 0.000 -0.950 2.780 1.595
AHS HG2 H H 0.000 -1.695 2.701 2.400
AHS CD4 C CH3 0.000 -0.590 4.250 1.376
AHS HD43 H H 0.000 -0.188 4.654 2.269
AHS HD42 H H 0.000 0.129 4.327 0.601
AHS HD41 H H 0.000 -1.459 4.792 1.104
AHS CD3 C CH3 0.000 0.307 1.999 1.985
AHS HD33 H H 0.000 0.059 0.980 2.137
AHS HD32 H H 0.000 1.026 2.074 1.210
AHS HD31 H H 0.000 0.711 2.400 2.879
AHS CM C CH2 0.000 -3.361 0.579 0.989
AHS HM1 H H 0.000 -3.714 1.431 1.575
AHS HM2 H H 0.000 -3.388 -0.321 1.607
AHS CH C CH1 0.000 -4.263 0.389 -0.233
AHS HH H H 0.000 -3.907 -0.468 -0.821
AHS OH O OH1 0.000 -4.227 1.568 -1.039
AHS HO H H 0.000 -4.540 2.321 -0.521
AHS CA C CH1 0.000 -5.698 0.130 0.229
AHS HA H H 0.000 -5.725 -0.777 0.849
AHS N N NH2 0.000 -6.174 1.276 1.015
AHS H2 H H 0.000 -6.372 1.172 2.004
AHS H H H 0.000 -6.308 2.179 0.574
AHS CB C CH2 0.000 -6.599 -0.060 -0.993
AHS HB2 H H 0.000 -6.190 -0.849 -1.628
AHS HB3 H H 0.000 -6.646 0.873 -1.559
AHS CG C CH1 0.000 -8.006 -0.451 -0.533
AHS HG H H 0.000 -8.376 0.292 0.186
AHS CD2 C CH2 0.000 -8.942 -0.501 -1.743
AHS HD23 H H 0.000 -8.574 -1.239 -2.458
AHS HD22 H H 0.000 -8.973 0.481 -2.219
AHS CE2 C CH2 0.000 -10.348 -0.890 -1.283
AHS HE23 H H 0.000 -11.016 -0.924 -2.146
AHS HE22 H H 0.000 -10.714 -0.151 -0.568
AHS CZ C CH2 0.000 -10.303 -2.267 -0.616
AHS HZ2 H H 0.000 -9.937 -3.006 -1.332
AHS HZ3 H H 0.000 -11.307 -2.546 -0.289
AHS CE1 C CH2 0.000 -9.366 -2.218 0.592
AHS HE12 H H 0.000 -9.336 -3.200 1.068
AHS HE13 H H 0.000 -9.735 -1.479 1.307
AHS CD1 C CH2 0.000 -7.960 -1.828 0.133
AHS HD13 H H 0.000 -7.592 -2.567 -0.581
AHS HD12 H H 0.000 -7.292 -1.793 0.997
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
AHS O n/a C START
AHS C O N1 .
AHS OXT C HXT .
AHS HXT OXT . .
AHS N1 C CM .
AHS CB2 N1 CG2 .
AHS HB21 CB2 . .
AHS HB22 CB2 . .
AHS CG2 CB2 CD3 .
AHS HG2 CG2 . .
AHS CD4 CG2 HD41 .
AHS HD43 CD4 . .
AHS HD42 CD4 . .
AHS HD41 CD4 . .
AHS CD3 CG2 HD31 .
AHS HD33 CD3 . .
AHS HD32 CD3 . .
AHS HD31 CD3 . .
AHS CM N1 CH .
AHS HM1 CM . .
AHS HM2 CM . .
AHS CH CM CA .
AHS HH CH . .
AHS OH CH HO .
AHS HO OH . .
AHS CA CH CB .
AHS HA CA . .
AHS N CA H .
AHS H2 N . .
AHS H N . .
AHS CB CA CG .
AHS HB2 CB . .
AHS HB3 CB . .
AHS CG CB CD2 .
AHS HG CG . .
AHS CD2 CG CE2 .
AHS HD23 CD2 . .
AHS HD22 CD2 . .
AHS CE2 CD2 CZ .
AHS HE23 CE2 . .
AHS HE22 CE2 . .
AHS CZ CE2 CE1 .
AHS HZ2 CZ . .
AHS HZ3 CZ . .
AHS CE1 CZ CD1 .
AHS HE12 CE1 . .
AHS HE13 CE1 . .
AHS CD1 CE1 HD12 .
AHS HD13 CD1 . .
AHS HD12 CD1 . END
AHS 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
AHS N CA single 1.450 0.020
AHS H N single 1.010 0.020
AHS H2 N single 1.010 0.020
AHS CB CA single 1.524 0.020
AHS CA CH single 1.524 0.020
AHS HA CA single 1.099 0.020
AHS CG CB single 1.524 0.020
AHS HB2 CB single 1.092 0.020
AHS HB3 CB single 1.092 0.020
AHS CG CD1 single 1.524 0.020
AHS CD2 CG single 1.524 0.020
AHS HG CG single 1.099 0.020
AHS CD1 CE1 single 1.524 0.020
AHS HD12 CD1 single 1.092 0.020
AHS HD13 CD1 single 1.092 0.020
AHS CE2 CD2 single 1.524 0.020
AHS HD23 CD2 single 1.092 0.020
AHS HD22 CD2 single 1.092 0.020
AHS CE1 CZ single 1.524 0.020
AHS HE12 CE1 single 1.092 0.020
AHS HE13 CE1 single 1.092 0.020
AHS CZ CE2 single 1.524 0.020
AHS HE23 CE2 single 1.092 0.020
AHS HE22 CE2 single 1.092 0.020
AHS HZ2 CZ single 1.092 0.020
AHS HZ3 CZ single 1.092 0.020
AHS OH CH single 1.432 0.020
AHS CH CM single 1.524 0.020
AHS HH CH single 1.099 0.020
AHS HO OH single 0.967 0.020
AHS CM N1 single 1.455 0.020
AHS HM1 CM single 1.092 0.020
AHS HM2 CM single 1.092 0.020
AHS CB2 N1 single 1.455 0.020
AHS N1 C single 1.330 0.020
AHS CG2 CB2 single 1.524 0.020
AHS HB21 CB2 single 1.092 0.020
AHS HB22 CB2 single 1.092 0.020
AHS CD3 CG2 single 1.524 0.020
AHS CD4 CG2 single 1.524 0.020
AHS HG2 CG2 single 1.099 0.020
AHS HD31 CD3 single 1.059 0.020
AHS HD32 CD3 single 1.059 0.020
AHS HD33 CD3 single 1.059 0.020
AHS HD41 CD4 single 1.059 0.020
AHS HD42 CD4 single 1.059 0.020
AHS HD43 CD4 single 1.059 0.020
AHS C O double 1.220 0.020
AHS OXT C single 1.330 0.020
AHS HXT OXT single 0.967 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
AHS O C OXT 119.000 3.000
AHS O C N1 123.000 3.000
AHS OXT C N1 120.000 3.000
AHS C OXT HXT 109.470 3.000
AHS C N1 CB2 127.000 3.000
AHS C N1 CM 127.000 3.000
AHS CB2 N1 CM 120.000 3.000
AHS N1 CB2 HB21 109.470 3.000
AHS N1 CB2 HB22 109.470 3.000
AHS N1 CB2 CG2 105.000 3.000
AHS HB21 CB2 HB22 107.900 3.000
AHS HB21 CB2 CG2 109.470 3.000
AHS HB22 CB2 CG2 109.470 3.000
AHS CB2 CG2 HG2 108.340 3.000
AHS CB2 CG2 CD4 111.000 3.000
AHS CB2 CG2 CD3 111.000 3.000
AHS HG2 CG2 CD4 108.340 3.000
AHS HG2 CG2 CD3 108.340 3.000
AHS CD4 CG2 CD3 111.000 3.000
AHS CG2 CD4 HD43 109.470 3.000
AHS CG2 CD4 HD42 109.470 3.000
AHS CG2 CD4 HD41 109.470 3.000
AHS HD43 CD4 HD42 109.470 3.000
AHS HD43 CD4 HD41 109.470 3.000
AHS HD42 CD4 HD41 109.470 3.000
AHS CG2 CD3 HD33 109.470 3.000
AHS CG2 CD3 HD32 109.470 3.000
AHS CG2 CD3 HD31 109.470 3.000
AHS HD33 CD3 HD32 109.470 3.000
AHS HD33 CD3 HD31 109.470 3.000
AHS HD32 CD3 HD31 109.470 3.000
AHS N1 CM HM1 109.470 3.000
AHS N1 CM HM2 109.470 3.000
AHS N1 CM CH 105.000 3.000
AHS HM1 CM HM2 107.900 3.000
AHS HM1 CM CH 109.470 3.000
AHS HM2 CM CH 109.470 3.000
AHS CM CH HH 108.340 3.000
AHS CM CH OH 109.470 3.000
AHS CM CH CA 111.000 3.000
AHS HH CH OH 109.470 3.000
AHS HH CH CA 108.340 3.000
AHS OH CH CA 109.470 3.000
AHS CH OH HO 109.470 3.000
AHS CH CA HA 108.340 3.000
AHS CH CA N 109.470 3.000
AHS CH CA CB 111.000 3.000
AHS HA CA N 109.470 3.000
AHS HA CA CB 108.340 3.000
AHS N CA CB 109.470 3.000
AHS CA N H2 120.000 3.000
AHS CA N H 120.000 3.000
AHS H2 N H 120.000 3.000
AHS CA CB HB2 109.470 3.000
AHS CA CB HB3 109.470 3.000
AHS CA CB CG 111.000 3.000
AHS HB2 CB HB3 107.900 3.000
AHS HB2 CB CG 109.470 3.000
AHS HB3 CB CG 109.470 3.000
AHS CB CG HG 108.340 3.000
AHS CB CG CD2 109.470 3.000
AHS CB CG CD1 109.470 3.000
AHS HG CG CD2 108.340 3.000
AHS HG CG CD1 108.340 3.000
AHS CD2 CG CD1 109.470 3.000
AHS CG CD2 HD23 109.470 3.000
AHS CG CD2 HD22 109.470 3.000
AHS CG CD2 CE2 111.000 3.000
AHS HD23 CD2 HD22 107.900 3.000
AHS HD23 CD2 CE2 109.470 3.000
AHS HD22 CD2 CE2 109.470 3.000
AHS CD2 CE2 HE23 109.470 3.000
AHS CD2 CE2 HE22 109.470 3.000
AHS CD2 CE2 CZ 111.000 3.000
AHS HE23 CE2 HE22 107.900 3.000
AHS HE23 CE2 CZ 109.470 3.000
AHS HE22 CE2 CZ 109.470 3.000
AHS CE2 CZ HZ2 109.470 3.000
AHS CE2 CZ HZ3 109.470 3.000
AHS CE2 CZ CE1 111.000 3.000
AHS HZ2 CZ HZ3 107.900 3.000
AHS HZ2 CZ CE1 109.470 3.000
AHS HZ3 CZ CE1 109.470 3.000
AHS CZ CE1 HE12 109.470 3.000
AHS CZ CE1 HE13 109.470 3.000
AHS CZ CE1 CD1 111.000 3.000
AHS HE12 CE1 HE13 107.900 3.000
AHS HE12 CE1 CD1 109.470 3.000
AHS HE13 CE1 CD1 109.470 3.000
AHS CE1 CD1 HD13 109.470 3.000
AHS CE1 CD1 HD12 109.470 3.000
AHS CE1 CD1 CG 111.000 3.000
AHS HD13 CD1 HD12 107.900 3.000
AHS HD13 CD1 CG 109.470 3.000
AHS 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
AHS var_1 O C OXT HXT -179.979 20.000 1
AHS CONST_1 O C N1 CM 180.000 0.000 0
AHS var_2 C N1 CB2 CG2 -90.021 20.000 1
AHS var_3 N1 CB2 CG2 CD3 65.021 20.000 3
AHS var_4 CB2 CG2 CD4 HD41 59.968 20.000 3
AHS var_5 CB2 CG2 CD3 HD31 -179.996 20.000 3
AHS var_6 C N1 CM CH -90.013 20.000 1
AHS var_7 N1 CM CH CA 179.979 20.000 3
AHS var_8 CM CH OH HO -60.009 20.000 1
AHS var_9 CM CH CA CB 180.000 20.000 3
AHS var_10 CH CA N H 66.346 20.000 1
AHS var_11 CH CA CB CG 174.638 20.000 3
AHS var_12 CA CB CG CD2 174.235 20.000 3
AHS var_13 CB CG CD1 CE1 180.000 20.000 3
AHS var_14 CB CG CD2 CE2 180.000 20.000 3
AHS var_15 CG CD2 CE2 CZ -60.000 20.000 3
AHS var_16 CD2 CE2 CZ CE1 60.000 20.000 3
AHS var_17 CE2 CZ CE1 CD1 -60.000 20.000 3
AHS var_18 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
AHS chir_01 CA N CB CH negativ
AHS chir_02 CG CB CD1 CD2 positiv
AHS chir_03 CH CA OH CM negativ
AHS chir_04 CG2 CB2 CD3 CD4 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
AHS plan-1 N 0.020
AHS plan-1 CA 0.020
AHS plan-1 H 0.020
AHS plan-1 H2 0.020
AHS plan-2 N1 0.020
AHS plan-2 CM 0.020
AHS plan-2 CB2 0.020
AHS plan-2 C 0.020
AHS plan-3 C 0.020
AHS plan-3 N1 0.020
AHS plan-3 O 0.020
AHS plan-3 OXT 0.020
# ------------------------------------------------------
|
