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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
3YP 3YP '3-CYCLOPENTYL-N-HYDROXYPROPANAMIDE ' non-polymer 26 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3YP
#
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
3YP OAA O O 0.000 0.000 0.000 0.000
3YP CAJ C C 0.000 -0.513 0.979 -0.499
3YP NAI N NH1 0.000 0.245 2.043 -0.831
3YP HAI H H 0.000 -0.183 2.858 -1.246
3YP OAB O OH1 0.000 1.641 2.017 -0.598
3YP HAB H H 0.000 2.193 2.781 -0.834
3YP CAE C CH2 0.000 -2.000 1.007 -0.748
3YP HAE1 H H 0.000 -2.188 1.143 -1.815
3YP HAE2 H H 0.000 -2.446 1.834 -0.192
3YP CAH C CH2 0.000 -2.618 -0.313 -0.284
3YP HAH1 H H 0.000 -2.429 -0.449 0.782
3YP HAH2 H H 0.000 -2.170 -1.140 -0.840
3YP CAK C CH1 0.000 -4.127 -0.287 -0.537
3YP HAK H H 0.000 -4.328 -0.037 -1.588
3YP CAF C CH2 0.000 -4.744 -1.653 -0.192
3YP HAF2 H H 0.000 -3.979 -2.348 0.160
3YP HAF1 H H 0.000 -5.251 -2.081 -1.060
3YP CAG C CH2 0.000 -4.800 0.747 0.390
3YP HAG1 H H 0.000 -4.986 1.695 -0.120
3YP HAG2 H H 0.000 -4.213 0.931 1.293
3YP CAD C CH2 0.000 -6.149 0.092 0.775
3YP HAD1 H H 0.000 -6.906 0.196 -0.006
3YP HAD2 H H 0.000 -6.547 0.469 1.719
3YP CAC C CH2 0.000 -5.770 -1.402 0.933
3YP HAC2 H H 0.000 -6.631 -2.059 0.796
3YP HAC1 H H 0.000 -5.308 -1.607 1.901
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
3YP OAA n/a CAJ START
3YP CAJ OAA CAE .
3YP NAI CAJ OAB .
3YP HAI NAI . .
3YP OAB NAI HAB .
3YP HAB OAB . .
3YP CAE CAJ CAH .
3YP HAE1 CAE . .
3YP HAE2 CAE . .
3YP CAH CAE CAK .
3YP HAH1 CAH . .
3YP HAH2 CAH . .
3YP CAK CAH CAG .
3YP HAK CAK . .
3YP CAF CAK HAF1 .
3YP HAF2 CAF . .
3YP HAF1 CAF . .
3YP CAG CAK CAD .
3YP HAG1 CAG . .
3YP HAG2 CAG . .
3YP CAD CAG CAC .
3YP HAD1 CAD . .
3YP HAD2 CAD . .
3YP CAC CAD HAC1 .
3YP HAC2 CAC . .
3YP HAC1 CAC . END
3YP CAF CAC . 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
3YP CAF CAC single 1.524 0.020
3YP CAF CAK single 1.524 0.020
3YP HAF1 CAF single 1.092 0.020
3YP HAF2 CAF single 1.092 0.020
3YP CAC CAD single 1.524 0.020
3YP HAC1 CAC single 1.092 0.020
3YP HAC2 CAC single 1.092 0.020
3YP CAD CAG single 1.524 0.020
3YP HAD1 CAD single 1.092 0.020
3YP HAD2 CAD single 1.092 0.020
3YP CAG CAK single 1.524 0.020
3YP HAG1 CAG single 1.092 0.020
3YP HAG2 CAG single 1.092 0.020
3YP CAK CAH single 1.524 0.020
3YP HAK CAK single 1.099 0.020
3YP CAH CAE single 1.524 0.020
3YP HAH1 CAH single 1.092 0.020
3YP HAH2 CAH single 1.092 0.020
3YP CAE CAJ single 1.510 0.020
3YP HAE1 CAE single 1.092 0.020
3YP HAE2 CAE single 1.092 0.020
3YP CAJ OAA double 1.220 0.020
3YP NAI CAJ single 1.330 0.020
3YP OAB NAI single 1.392 0.020
3YP HAI NAI single 1.010 0.020
3YP HAB OAB 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
3YP OAA CAJ NAI 123.000 3.000
3YP OAA CAJ CAE 120.500 3.000
3YP NAI CAJ CAE 116.500 3.000
3YP CAJ NAI HAI 120.000 3.000
3YP CAJ NAI OAB 120.000 3.000
3YP HAI NAI OAB 120.200 3.000
3YP NAI OAB HAB 120.000 3.000
3YP CAJ CAE HAE1 109.470 3.000
3YP CAJ CAE HAE2 109.470 3.000
3YP CAJ CAE CAH 109.470 3.000
3YP HAE1 CAE HAE2 107.900 3.000
3YP HAE1 CAE CAH 109.470 3.000
3YP HAE2 CAE CAH 109.470 3.000
3YP CAE CAH HAH1 109.470 3.000
3YP CAE CAH HAH2 109.470 3.000
3YP CAE CAH CAK 111.000 3.000
3YP HAH1 CAH HAH2 107.900 3.000
3YP HAH1 CAH CAK 109.470 3.000
3YP HAH2 CAH CAK 109.470 3.000
3YP CAH CAK HAK 108.340 3.000
3YP CAH CAK CAF 109.470 3.000
3YP CAH CAK CAG 109.470 3.000
3YP HAK CAK CAF 108.340 3.000
3YP HAK CAK CAG 108.340 3.000
3YP CAF CAK CAG 109.470 3.000
3YP CAK CAF HAF2 109.470 3.000
3YP CAK CAF HAF1 109.470 3.000
3YP CAK CAF CAC 111.000 3.000
3YP HAF2 CAF HAF1 107.900 3.000
3YP HAF2 CAF CAC 109.470 3.000
3YP HAF1 CAF CAC 109.470 3.000
3YP CAK CAG HAG1 109.470 3.000
3YP CAK CAG HAG2 109.470 3.000
3YP CAK CAG CAD 111.000 3.000
3YP HAG1 CAG HAG2 107.900 3.000
3YP HAG1 CAG CAD 109.470 3.000
3YP HAG2 CAG CAD 109.470 3.000
3YP CAG CAD HAD1 109.470 3.000
3YP CAG CAD HAD2 109.470 3.000
3YP CAG CAD CAC 111.000 3.000
3YP HAD1 CAD HAD2 107.900 3.000
3YP HAD1 CAD CAC 109.470 3.000
3YP HAD2 CAD CAC 109.470 3.000
3YP CAD CAC HAC2 109.470 3.000
3YP CAD CAC HAC1 109.470 3.000
3YP CAD CAC CAF 111.000 3.000
3YP HAC2 CAC HAC1 107.900 3.000
3YP HAC2 CAC CAF 109.470 3.000
3YP HAC1 CAC CAF 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
3YP CONST_1 OAA CAJ NAI OAB 0.000 0.000 0
3YP var_1 CAJ NAI OAB HAB -179.974 20.000 1
3YP var_2 OAA CAJ CAE CAH -0.045 20.000 3
3YP var_3 CAJ CAE CAH CAK -179.979 20.000 3
3YP var_4 CAE CAH CAK CAG -67.818 20.000 3
3YP var_5 CAH CAK CAF CAC 120.000 20.000 3
3YP var_6 CAK CAF CAC CAD 30.000 20.000 3
3YP var_7 CAH CAK CAG CAD -150.000 20.000 3
3YP var_8 CAK CAG CAD CAC 30.000 20.000 3
3YP var_9 CAG CAD CAC CAF -30.000 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
3YP chir_01 CAK CAF CAG CAH 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
3YP plan-1 CAJ 0.020
3YP plan-1 CAE 0.020
3YP plan-1 OAA 0.020
3YP plan-1 NAI 0.020
3YP plan-1 HAI 0.020
3YP plan-2 NAI 0.020
3YP plan-2 CAJ 0.020
3YP plan-2 OAB 0.020
3YP plan-2 HAI 0.020
# ------------------------------------------------------
|
