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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
ISA ISA '3-(4-IODO-PHENYL)-2-MERCAPTO-PROPION' non-polymer 21 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ISA
#
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
ISA O2 O OC -0.500 0.000 0.000 0.000
ISA C2 C C 0.000 -0.935 0.824 -0.112
ISA O3 O OC -0.500 -0.692 2.051 -0.098
ISA C3 C CH1 0.000 -2.354 0.337 -0.261
ISA H3 H H 0.000 -2.356 -0.636 -0.772
ISA S3 S SH1 0.000 -3.109 0.161 1.377
ISA HS3 H H 0.000 -3.109 1.338 2.001
ISA C4 C CH2 0.000 -3.154 1.346 -1.086
ISA H41 H H 0.000 -2.697 1.453 -2.072
ISA H42 H H 0.000 -3.150 2.313 -0.578
ISA CG C CR6 0.000 -4.573 0.861 -1.236
ISA CD1 C CR16 0.000 -5.527 1.215 -0.302
ISA HD1 H H 0.000 -5.256 1.843 0.538
ISA CE1 C CR16 0.000 -6.827 0.770 -0.439
ISA HE1 H H 0.000 -7.575 1.047 0.293
ISA CD2 C CR16 0.000 -4.920 0.066 -2.311
ISA HD2 H H 0.000 -4.173 -0.204 -3.048
ISA CE2 C CR16 0.000 -6.219 -0.385 -2.447
ISA HE2 H H 0.000 -6.489 -1.014 -3.286
ISA CZ C CR6 0.000 -7.174 -0.030 -1.512
ISA I I I 0.000 -9.147 -0.705 -1.722
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
ISA O2 n/a C2 START
ISA C2 O2 C3 .
ISA O3 C2 . .
ISA C3 C2 C4 .
ISA H3 C3 . .
ISA S3 C3 HS3 .
ISA HS3 S3 . .
ISA C4 C3 CG .
ISA H41 C4 . .
ISA H42 C4 . .
ISA CG C4 CD2 .
ISA CD1 CG CE1 .
ISA HD1 CD1 . .
ISA CE1 CD1 HE1 .
ISA HE1 CE1 . .
ISA CD2 CG CE2 .
ISA HD2 CD2 . .
ISA CE2 CD2 CZ .
ISA HE2 CE2 . .
ISA CZ CE2 I .
ISA I CZ . END
ISA CZ CE1 . 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
ISA I CZ single 2.090 0.020
ISA CZ CE1 double 1.390 0.020
ISA CZ CE2 single 1.390 0.020
ISA CE1 CD1 single 1.390 0.020
ISA HE1 CE1 single 1.083 0.020
ISA CD1 CG double 1.390 0.020
ISA HD1 CD1 single 1.083 0.020
ISA CE2 CD2 double 1.390 0.020
ISA HE2 CE2 single 1.083 0.020
ISA CD2 CG single 1.390 0.020
ISA HD2 CD2 single 1.083 0.020
ISA CG C4 single 1.511 0.020
ISA C4 C3 single 1.524 0.020
ISA H41 C4 single 1.092 0.020
ISA H42 C4 single 1.092 0.020
ISA S3 C3 single 1.790 0.020
ISA C3 C2 single 1.500 0.020
ISA H3 C3 single 1.099 0.020
ISA HS3 S3 single 1.330 0.020
ISA O3 C2 deloc 1.250 0.020
ISA C2 O2 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
ISA O2 C2 O3 123.000 3.000
ISA O2 C2 C3 118.500 3.000
ISA O3 C2 C3 118.500 3.000
ISA C2 C3 H3 108.810 3.000
ISA C2 C3 S3 109.500 3.000
ISA C2 C3 C4 109.470 3.000
ISA H3 C3 S3 109.500 3.000
ISA H3 C3 C4 108.340 3.000
ISA S3 C3 C4 109.500 3.000
ISA C3 S3 HS3 109.500 3.000
ISA C3 C4 H41 109.470 3.000
ISA C3 C4 H42 109.470 3.000
ISA C3 C4 CG 109.470 3.000
ISA H41 C4 H42 107.900 3.000
ISA H41 C4 CG 109.470 3.000
ISA H42 C4 CG 109.470 3.000
ISA C4 CG CD1 120.000 3.000
ISA C4 CG CD2 120.000 3.000
ISA CD1 CG CD2 120.000 3.000
ISA CG CD1 HD1 120.000 3.000
ISA CG CD1 CE1 120.000 3.000
ISA HD1 CD1 CE1 120.000 3.000
ISA CD1 CE1 HE1 120.000 3.000
ISA CD1 CE1 CZ 120.000 3.000
ISA HE1 CE1 CZ 120.000 3.000
ISA CG CD2 HD2 120.000 3.000
ISA CG CD2 CE2 120.000 3.000
ISA HD2 CD2 CE2 120.000 3.000
ISA CD2 CE2 HE2 120.000 3.000
ISA CD2 CE2 CZ 120.000 3.000
ISA HE2 CE2 CZ 120.000 3.000
ISA CE2 CZ I 120.000 3.000
ISA CE2 CZ CE1 120.000 3.000
ISA I CZ CE1 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
ISA var_1 O2 C2 C3 C4 -150.004 20.000 3
ISA var_2 C2 C3 S3 HS3 59.980 20.000 1
ISA var_3 C2 C3 C4 CG 179.987 20.000 3
ISA var_4 C3 C4 CG CD2 -90.301 20.000 2
ISA CONST_1 C4 CG CD1 CE1 180.000 0.000 0
ISA CONST_2 CG CD1 CE1 CZ 0.000 0.000 0
ISA CONST_3 C4 CG CD2 CE2 180.000 0.000 0
ISA CONST_4 CG CD2 CE2 CZ 0.000 0.000 0
ISA CONST_5 CD2 CE2 CZ I 180.000 0.000 0
ISA CONST_6 CE2 CZ CE1 CD1 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
ISA chir_01 C3 C4 S3 C2 positiv
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
ISA plan-1 CZ 0.020
ISA plan-1 I 0.020
ISA plan-1 CE1 0.020
ISA plan-1 CE2 0.020
ISA plan-1 CD1 0.020
ISA plan-1 CD2 0.020
ISA plan-1 CG 0.020
ISA plan-1 HE1 0.020
ISA plan-1 HD1 0.020
ISA plan-1 HE2 0.020
ISA plan-1 HD2 0.020
ISA plan-1 C4 0.020
ISA plan-2 C2 0.020
ISA plan-2 C3 0.020
ISA plan-2 O3 0.020
ISA plan-2 O2 0.020
# ------------------------------------------------------
|
