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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
AT3 AT3 'ACETYLTHIOCHOLINE ' non-polymer 26 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AT3
#
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
AT3 O7 O O 0.000 0.000 0.000 0.000
AT3 C5 C C 0.000 -0.171 -1.201 0.000
AT3 C6 C CH3 0.000 1.016 -2.131 0.000
AT3 H6C3 H H 0.000 0.988 -2.742 0.865
AT3 H6C2 H H 0.000 0.988 -2.742 -0.865
AT3 H6C1 H H 0.000 1.911 -1.563 0.000
AT3 S24 S S2 0.000 -1.759 -1.840 0.000
AT3 C3 C CH2 0.000 -2.716 -0.304 0.000
AT3 H3C1 H H 0.000 -2.470 0.277 -0.891
AT3 H3C2 H H 0.000 -2.470 0.277 0.891
AT3 C2 C CH2 0.000 -4.210 -0.634 0.000
AT3 H2C1 H H 0.000 -4.453 -1.217 0.891
AT3 H2C2 H H 0.000 -4.453 -1.217 -0.891
AT3 N1 N NT 1.000 -4.987 0.613 0.000
AT3 C10 C CH3 0.000 -4.659 1.394 1.199
AT3 H102 H H 0.000 -3.625 1.624 1.198
AT3 H101 H H 0.000 -5.219 2.293 1.199
AT3 H103 H H 0.000 -4.895 0.830 2.064
AT3 C9 C CH3 0.000 -6.421 0.296 0.000
AT3 H9C3 H H 0.000 -6.981 1.195 0.000
AT3 H9C2 H H 0.000 -6.658 -0.268 -0.865
AT3 H9C1 H H 0.000 -6.658 -0.268 0.865
AT3 C8 C CH3 0.000 -4.658 1.394 -1.199
AT3 H8C3 H H 0.000 -5.217 2.293 -1.199
AT3 H8C2 H H 0.000 -3.623 1.622 -1.199
AT3 H8C1 H H 0.000 -4.895 0.830 -2.064
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
AT3 O7 n/a C5 START
AT3 C5 O7 S24 .
AT3 C6 C5 H6C1 .
AT3 H6C3 C6 . .
AT3 H6C2 C6 . .
AT3 H6C1 C6 . .
AT3 S24 C5 C3 .
AT3 C3 S24 C2 .
AT3 H3C1 C3 . .
AT3 H3C2 C3 . .
AT3 C2 C3 N1 .
AT3 H2C1 C2 . .
AT3 H2C2 C2 . .
AT3 N1 C2 C8 .
AT3 C10 N1 H103 .
AT3 H102 C10 . .
AT3 H101 C10 . .
AT3 H103 C10 . .
AT3 C9 N1 H9C1 .
AT3 H9C3 C9 . .
AT3 H9C2 C9 . .
AT3 H9C1 C9 . .
AT3 C8 N1 H8C1 .
AT3 H8C3 C8 . .
AT3 H8C2 C8 . .
AT3 H8C1 C8 . 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
AT3 N1 C2 single 1.469 0.020
AT3 C8 N1 single 1.469 0.020
AT3 C9 N1 single 1.469 0.020
AT3 C10 N1 single 1.469 0.020
AT3 C2 C3 single 1.524 0.020
AT3 H2C1 C2 single 1.092 0.020
AT3 H2C2 C2 single 1.092 0.020
AT3 C3 S24 single 1.762 0.020
AT3 H3C1 C3 single 1.092 0.020
AT3 H3C2 C3 single 1.092 0.020
AT3 C5 O7 double 1.220 0.020
AT3 C6 C5 single 1.500 0.020
AT3 S24 C5 single 1.665 0.020
AT3 H6C1 C6 single 1.059 0.020
AT3 H6C2 C6 single 1.059 0.020
AT3 H6C3 C6 single 1.059 0.020
AT3 H8C1 C8 single 1.059 0.020
AT3 H8C2 C8 single 1.059 0.020
AT3 H8C3 C8 single 1.059 0.020
AT3 H9C1 C9 single 1.059 0.020
AT3 H9C2 C9 single 1.059 0.020
AT3 H9C3 C9 single 1.059 0.020
AT3 H103 C10 single 1.059 0.020
AT3 H101 C10 single 1.059 0.020
AT3 H102 C10 single 1.059 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
AT3 O7 C5 C6 123.000 3.000
AT3 O7 C5 S24 120.000 3.000
AT3 C6 C5 S24 120.000 3.000
AT3 C5 C6 H6C3 109.470 3.000
AT3 C5 C6 H6C2 109.470 3.000
AT3 C5 C6 H6C1 109.470 3.000
AT3 H6C3 C6 H6C2 109.470 3.000
AT3 H6C3 C6 H6C1 109.470 3.000
AT3 H6C2 C6 H6C1 109.470 3.000
AT3 C5 S24 C3 99.993 3.000
AT3 S24 C3 H3C1 109.500 3.000
AT3 S24 C3 H3C2 109.500 3.000
AT3 S24 C3 C2 109.500 3.000
AT3 H3C1 C3 H3C2 107.900 3.000
AT3 H3C1 C3 C2 109.470 3.000
AT3 H3C2 C3 C2 109.470 3.000
AT3 C3 C2 H2C1 109.470 3.000
AT3 C3 C2 H2C2 109.470 3.000
AT3 C3 C2 N1 109.470 3.000
AT3 H2C1 C2 H2C2 107.900 3.000
AT3 H2C1 C2 N1 109.470 3.000
AT3 H2C2 C2 N1 109.470 3.000
AT3 C2 N1 C10 109.470 3.000
AT3 C2 N1 C9 109.470 3.000
AT3 C2 N1 C8 109.470 3.000
AT3 C10 N1 C9 109.470 3.000
AT3 C10 N1 C8 109.470 3.000
AT3 C9 N1 C8 109.470 3.000
AT3 N1 C10 H102 109.470 3.000
AT3 N1 C10 H101 109.470 3.000
AT3 N1 C10 H103 109.470 3.000
AT3 H102 C10 H101 109.470 3.000
AT3 H102 C10 H103 109.470 3.000
AT3 H101 C10 H103 109.470 3.000
AT3 N1 C9 H9C3 109.470 3.000
AT3 N1 C9 H9C2 109.470 3.000
AT3 N1 C9 H9C1 109.470 3.000
AT3 H9C3 C9 H9C2 109.470 3.000
AT3 H9C3 C9 H9C1 109.470 3.000
AT3 H9C2 C9 H9C1 109.470 3.000
AT3 N1 C8 H8C3 109.470 3.000
AT3 N1 C8 H8C2 109.470 3.000
AT3 N1 C8 H8C1 109.470 3.000
AT3 H8C3 C8 H8C2 109.470 3.000
AT3 H8C3 C8 H8C1 109.470 3.000
AT3 H8C2 C8 H8C1 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
AT3 var_1 O7 C5 C6 H6C1 0.000 20.000 1
AT3 var_2 O7 C5 S24 C3 0.000 20.000 1
AT3 var_3 C5 S24 C3 C2 180.000 20.000 1
AT3 var_4 S24 C3 C2 N1 180.000 20.000 3
AT3 var_5 C3 C2 N1 C8 59.971 20.000 1
AT3 var_6 C2 N1 C10 H103 -59.967 20.000 1
AT3 var_7 C2 N1 C9 H9C1 60.018 20.000 1
AT3 var_8 C2 N1 C8 H8C1 60.043 20.000 1
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
AT3 chir_01 N1 C2 C8 C9 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
AT3 plan-1 C5 0.020
AT3 plan-1 O7 0.000
AT3 plan-1 C6 0.000
AT3 plan-1 S24 0.000
# ------------------------------------------------------
|
