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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
AEA AEA '(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-' non-polymer 20 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AEA
#
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
AEA O2 O OC -0.500 0.000 0.000 0.000
AEA C5 C C 0.000 -1.007 0.271 -0.691
AEA O1 O OC -0.500 -0.875 0.865 -1.784
AEA C4 C CH2 0.000 -2.380 -0.120 -0.208
AEA H41 H H 0.000 -2.579 0.363 0.751
AEA H42 H H 0.000 -2.426 -1.204 -0.084
AEA S1 S S2 0.000 -3.621 0.406 -1.420
AEA C3 C CH2 0.000 -5.130 -0.176 -0.601
AEA H31 H H 0.000 -5.225 0.310 0.372
AEA H32 H H 0.000 -5.073 -1.258 -0.462
AEA C1 C CH1 0.000 -6.344 0.166 -1.464
AEA H11 H H 0.000 -6.400 1.255 -1.602
AEA N1 N NH2 0.000 -6.215 -0.487 -2.774
AEA HN12 H H 0.000 -5.365 -0.982 -3.017
AEA HN11 H H 0.000 -6.975 -0.446 -3.443
AEA C2 C C 0.000 -7.599 -0.317 -0.785
AEA O3 O O 0.000 -8.014 -1.436 -1.003
AEA N2 N NH2 0.000 -8.258 0.491 0.067
AEA HN22 H H 0.000 -7.915 1.426 0.254
AEA HN21 H H 0.000 -9.102 0.170 0.526
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
AEA O2 n/a C5 START
AEA C5 O2 C4 .
AEA O1 C5 . .
AEA C4 C5 S1 .
AEA H41 C4 . .
AEA H42 C4 . .
AEA S1 C4 C3 .
AEA C3 S1 C1 .
AEA H31 C3 . .
AEA H32 C3 . .
AEA C1 C3 C2 .
AEA H11 C1 . .
AEA N1 C1 HN11 .
AEA HN12 N1 . .
AEA HN11 N1 . .
AEA C2 C1 N2 .
AEA O3 C2 . .
AEA N2 C2 HN21 .
AEA HN22 N2 . .
AEA HN21 N2 . END
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
AEA N1 C1 single 1.450 0.020
AEA HN11 N1 single 1.010 0.020
AEA HN12 N1 single 1.010 0.020
AEA C1 C3 single 1.524 0.020
AEA C2 C1 single 1.500 0.020
AEA H11 C1 single 1.099 0.020
AEA C3 S1 single 1.762 0.020
AEA H31 C3 single 1.092 0.020
AEA H32 C3 single 1.092 0.020
AEA N2 C2 single 1.332 0.020
AEA O3 C2 double 1.220 0.020
AEA HN21 N2 single 1.010 0.020
AEA HN22 N2 single 1.010 0.020
AEA S1 C4 single 1.762 0.020
AEA C4 C5 single 1.510 0.020
AEA H41 C4 single 1.092 0.020
AEA H42 C4 single 1.092 0.020
AEA O1 C5 deloc 1.250 0.020
AEA C5 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
AEA O2 C5 O1 123.000 3.000
AEA O2 C5 C4 118.500 3.000
AEA O1 C5 C4 118.500 3.000
AEA C5 C4 H41 109.470 3.000
AEA C5 C4 H42 109.470 3.000
AEA C5 C4 S1 109.500 3.000
AEA H41 C4 H42 107.900 3.000
AEA H41 C4 S1 109.500 3.000
AEA H42 C4 S1 109.500 3.000
AEA C4 S1 C3 100.034 3.000
AEA S1 C3 H31 109.500 3.000
AEA S1 C3 H32 109.500 3.000
AEA S1 C3 C1 109.500 3.000
AEA H31 C3 H32 107.900 3.000
AEA H31 C3 C1 109.470 3.000
AEA H32 C3 C1 109.470 3.000
AEA C3 C1 H11 108.340 3.000
AEA C3 C1 N1 109.470 3.000
AEA C3 C1 C2 109.470 3.000
AEA H11 C1 N1 109.470 3.000
AEA H11 C1 C2 108.810 3.000
AEA N1 C1 C2 109.470 3.000
AEA C1 N1 HN12 120.000 3.000
AEA C1 N1 HN11 120.000 3.000
AEA HN12 N1 HN11 120.000 3.000
AEA C1 C2 O3 120.500 3.000
AEA C1 C2 N2 120.000 3.000
AEA O3 C2 N2 123.000 3.000
AEA C2 N2 HN22 120.000 3.000
AEA C2 N2 HN21 120.000 3.000
AEA HN22 N2 HN21 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
AEA var_1 O2 C5 C4 S1 -179.982 20.000 3
AEA var_2 C5 C4 S1 C3 -179.945 20.000 1
AEA var_3 C4 S1 C3 C1 -179.974 20.000 1
AEA var_4 S1 C3 C1 C2 179.987 20.000 3
AEA var_5 C3 C1 N1 HN11 173.838 20.000 1
AEA var_6 C3 C1 C2 N2 89.883 20.000 3
AEA CONST_1 C1 C2 N2 HN21 180.000 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
AEA chir_01 C1 N1 C3 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
AEA plan-1 N1 0.020
AEA plan-1 C1 0.020
AEA plan-1 HN11 0.020
AEA plan-1 HN12 0.020
AEA plan-2 C2 0.020
AEA plan-2 C1 0.020
AEA plan-2 N2 0.020
AEA plan-2 O3 0.020
AEA plan-2 HN22 0.020
AEA plan-2 HN21 0.020
AEA plan-3 N2 0.020
AEA plan-3 C2 0.020
AEA plan-3 HN21 0.020
AEA plan-3 HN22 0.020
AEA plan-4 C5 0.020
AEA plan-4 C4 0.020
AEA plan-4 O1 0.020
AEA plan-4 O2 0.020
# ------------------------------------------------------
|
