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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
PIA PIA '{2-(1-AMINOETHYL)-4-[(4-HYDROXYPHENY' non-polymer 35 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIA
#
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
PIA O31 O OC -0.500 0.000 0.000 0.000
PIA C3 C C 0.000 -1.239 0.089 0.149
PIA O3 O OC -0.500 -1.780 1.213 0.245
PIA CA3 C CH2 0.000 -2.081 -1.158 0.214
PIA HA31 H H 0.000 -1.756 -1.772 1.056
PIA HA32 H H 0.000 -1.964 -1.724 -0.713
PIA N3 N NR5 0.000 -3.488 -0.790 0.389
PIA C1 C CR5 0.000 -4.128 -0.627 1.585
PIA CA1 C CH1 0.000 -3.472 -0.801 2.931
PIA HA1 H H 0.000 -3.095 -1.829 3.024
PIA CB1 C CH3 0.000 -4.496 -0.532 4.035
PIA HB13 H H 0.000 -4.861 0.459 3.946
PIA HB12 H H 0.000 -5.302 -1.213 3.945
PIA HB11 H H 0.000 -4.036 -0.654 4.982
PIA N1 N NH2 0.000 -2.355 0.144 3.056
PIA HN12 H H 0.000 -1.412 -0.196 3.205
PIA HN11 H H 0.000 -2.520 1.142 2.995
PIA C2 C CR5 0.000 -4.376 -0.560 -0.603
PIA O2 O O 0.000 -4.173 -0.612 -1.803
PIA CA2 C CR5 0.000 -5.638 -0.227 0.076
PIA N2 N NRD5 0.000 -5.371 -0.299 1.414
PIA CB2 C C1 0.000 -6.842 0.091 -0.514
PIA HB2 H H 0.000 -6.906 0.198 -1.584
PIA CG2 C CR6 0.000 -8.034 0.285 0.313
PIA CD2 C CR16 0.000 -9.284 0.490 -0.289
PIA HD2 H H 0.000 -9.370 0.509 -1.369
PIA CE2 C CR16 0.000 -10.398 0.668 0.490
PIA HE2 H H 0.000 -11.364 0.819 0.025
PIA CZ C CR6 0.000 -10.289 0.654 1.876
PIA OH O OH1 0.000 -11.394 0.835 2.642
PIA HH H H 0.000 -11.510 1.778 2.820
PIA CE1 C CR16 0.000 -9.051 0.457 2.480
PIA HE1 H H 0.000 -8.972 0.449 3.560
PIA CD1 C CR16 0.000 -7.932 0.273 1.711
PIA HD1 H H 0.000 -6.969 0.118 2.183
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
PIA O31 n/a C3 START
PIA C3 O31 CA3 .
PIA O3 C3 . .
PIA CA3 C3 N3 .
PIA HA31 CA3 . .
PIA HA32 CA3 . .
PIA N3 CA3 C2 .
PIA C1 N3 CA1 .
PIA CA1 C1 N1 .
PIA HA1 CA1 . .
PIA CB1 CA1 HB11 .
PIA HB13 CB1 . .
PIA HB12 CB1 . .
PIA HB11 CB1 . .
PIA N1 CA1 HN11 .
PIA HN12 N1 . .
PIA HN11 N1 . .
PIA C2 N3 CA2 .
PIA O2 C2 . .
PIA CA2 C2 CB2 .
PIA N2 CA2 . .
PIA CB2 CA2 CG2 .
PIA HB2 CB2 . .
PIA CG2 CB2 CD2 .
PIA CD2 CG2 CE2 .
PIA HD2 CD2 . .
PIA CE2 CD2 CZ .
PIA HE2 CE2 . .
PIA CZ CE2 CE1 .
PIA OH CZ HH .
PIA HH OH . .
PIA CE1 CZ CD1 .
PIA HE1 CE1 . .
PIA CD1 CE1 HD1 .
PIA HD1 CD1 . END
PIA C1 N2 . ADD
PIA CG2 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
PIA N1 CA1 single 1.450 0.020
PIA HN11 N1 single 1.010 0.020
PIA HN12 N1 single 1.010 0.020
PIA CB1 CA1 single 1.524 0.020
PIA CA1 C1 single 1.480 0.020
PIA HA1 CA1 single 1.099 0.020
PIA HB11 CB1 single 1.059 0.020
PIA HB12 CB1 single 1.059 0.020
PIA HB13 CB1 single 1.059 0.020
PIA C1 N2 double 1.350 0.020
PIA C1 N3 single 1.337 0.020
PIA N2 CA2 single 1.350 0.020
PIA C2 N3 single 1.337 0.020
PIA N3 CA3 single 1.462 0.020
PIA O2 C2 double 1.285 0.020
PIA CA2 C2 single 1.490 0.020
PIA CB2 CA2 double 1.483 0.020
PIA CA3 C3 single 1.510 0.020
PIA HA31 CA3 single 1.092 0.020
PIA HA32 CA3 single 1.092 0.020
PIA O3 C3 deloc 1.250 0.020
PIA C3 O31 deloc 1.250 0.020
PIA CG2 CB2 single 1.480 0.020
PIA HB2 CB2 single 1.077 0.020
PIA CG2 CD1 double 1.390 0.020
PIA CD2 CG2 single 1.390 0.020
PIA CD1 CE1 single 1.390 0.020
PIA HD1 CD1 single 1.083 0.020
PIA CE2 CD2 double 1.390 0.020
PIA HD2 CD2 single 1.083 0.020
PIA CE1 CZ double 1.390 0.020
PIA HE1 CE1 single 1.083 0.020
PIA CZ CE2 single 1.390 0.020
PIA HE2 CE2 single 1.083 0.020
PIA OH CZ single 1.362 0.020
PIA HH OH 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
PIA O31 C3 O3 123.000 3.000
PIA O31 C3 CA3 118.500 3.000
PIA O3 C3 CA3 118.500 3.000
PIA C3 CA3 HA31 109.470 3.000
PIA C3 CA3 HA32 109.470 3.000
PIA C3 CA3 N3 109.500 3.000
PIA HA31 CA3 HA32 107.900 3.000
PIA HA31 CA3 N3 109.500 3.000
PIA HA32 CA3 N3 109.500 3.000
PIA CA3 N3 C1 126.000 3.000
PIA CA3 N3 C2 126.000 3.000
PIA C1 N3 C2 108.000 3.000
PIA N3 C1 CA1 126.000 3.000
PIA N3 C1 N2 108.000 3.000
PIA CA1 C1 N2 126.000 3.000
PIA C1 CA1 HA1 109.470 3.000
PIA C1 CA1 CB1 109.470 3.000
PIA C1 CA1 N1 109.470 3.000
PIA HA1 CA1 CB1 108.340 3.000
PIA HA1 CA1 N1 109.470 3.000
PIA CB1 CA1 N1 109.470 3.000
PIA CA1 CB1 HB13 109.470 3.000
PIA CA1 CB1 HB12 109.470 3.000
PIA CA1 CB1 HB11 109.470 3.000
PIA HB13 CB1 HB12 109.470 3.000
PIA HB13 CB1 HB11 109.470 3.000
PIA HB12 CB1 HB11 109.470 3.000
PIA CA1 N1 HN12 120.000 3.000
PIA CA1 N1 HN11 120.000 3.000
PIA HN12 N1 HN11 120.000 3.000
PIA N3 C2 O2 108.000 3.000
PIA N3 C2 CA2 108.000 3.000
PIA O2 C2 CA2 108.000 3.000
PIA C2 CA2 N2 108.000 3.000
PIA C2 CA2 CB2 117.000 3.000
PIA N2 CA2 CB2 108.000 3.000
PIA CA2 N2 C1 108.000 3.000
PIA CA2 CB2 HB2 120.000 3.000
PIA CA2 CB2 CG2 120.000 3.000
PIA HB2 CB2 CG2 120.000 3.000
PIA CB2 CG2 CD2 120.000 3.000
PIA CB2 CG2 CD1 120.000 3.000
PIA CD2 CG2 CD1 120.000 3.000
PIA CG2 CD2 HD2 120.000 3.000
PIA CG2 CD2 CE2 120.000 3.000
PIA HD2 CD2 CE2 120.000 3.000
PIA CD2 CE2 HE2 120.000 3.000
PIA CD2 CE2 CZ 120.000 3.000
PIA HE2 CE2 CZ 120.000 3.000
PIA CE2 CZ OH 120.000 3.000
PIA CE2 CZ CE1 120.000 3.000
PIA OH CZ CE1 120.000 3.000
PIA CZ OH HH 109.470 3.000
PIA CZ CE1 HE1 120.000 3.000
PIA CZ CE1 CD1 120.000 3.000
PIA HE1 CE1 CD1 120.000 3.000
PIA CE1 CD1 HD1 120.000 3.000
PIA CE1 CD1 CG2 120.000 3.000
PIA HD1 CD1 CG2 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
PIA var_1 O31 C3 CA3 N3 -179.942 20.000 3
PIA var_2 C3 CA3 N3 C2 89.968 20.000 1
PIA CONST_1 CA3 N3 C1 CA1 0.000 0.000 0
PIA CONST_2 N3 C1 N2 CA2 0.000 0.000 0
PIA var_3 N3 C1 CA1 N1 59.691 20.000 1
PIA var_4 C1 CA1 CB1 HB11 -179.996 20.000 3
PIA var_5 C1 CA1 N1 HN11 60.049 20.000 1
PIA CONST_3 CA3 N3 C2 CA2 180.000 0.000 0
PIA CONST_4 N3 C2 CA2 CB2 180.000 0.000 0
PIA CONST_5 C2 CA2 N2 C1 0.000 0.000 0
PIA CONST_6 C2 CA2 CB2 CG2 174.727 0.000 0
PIA var_6 CA2 CB2 CG2 CD2 -174.270 20.000 1
PIA CONST_7 CB2 CG2 CD1 CE1 180.000 0.000 0
PIA CONST_8 CB2 CG2 CD2 CE2 180.000 0.000 0
PIA CONST_9 CG2 CD2 CE2 CZ 0.000 0.000 0
PIA CONST_10 CD2 CE2 CZ CE1 0.000 0.000 0
PIA var_7 CE2 CZ OH HH -89.932 20.000 1
PIA CONST_11 CE2 CZ CE1 CD1 0.000 0.000 0
PIA CONST_12 CZ CE1 CD1 CG2 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
PIA chir_01 CA1 N1 CB1 C1 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
PIA plan-1 N1 0.020
PIA plan-1 CA1 0.020
PIA plan-1 HN11 0.020
PIA plan-1 HN12 0.020
PIA plan-2 C1 0.020
PIA plan-2 CA1 0.020
PIA plan-2 N2 0.020
PIA plan-2 N3 0.020
PIA plan-2 C2 0.020
PIA plan-2 CA2 0.020
PIA plan-2 CA3 0.020
PIA plan-2 O2 0.020
PIA plan-2 CB2 0.020
PIA plan-2 CG2 0.020
PIA plan-2 HB2 0.020
PIA plan-3 C3 0.020
PIA plan-3 CA3 0.020
PIA plan-3 O3 0.020
PIA plan-3 O31 0.020
PIA plan-4 CG2 0.020
PIA plan-4 CB2 0.020
PIA plan-4 CD1 0.020
PIA plan-4 CD2 0.020
PIA plan-4 CE1 0.020
PIA plan-4 CE2 0.020
PIA plan-4 CZ 0.020
PIA plan-4 HD1 0.020
PIA plan-4 HD2 0.020
PIA plan-4 HE1 0.020
PIA plan-4 HE2 0.020
PIA plan-4 OH 0.020
PIA plan-4 HB2 0.020
# ------------------------------------------------------
|
