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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
ACH ACH 'ACETYLCHOLINE ' non-polymer 26 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACH
#
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
ACH O7 O O -0.500 0.000 0.000 0.000
ACH C5 C C 0.000 -0.793 0.912 0.324
ACH C6 C CH3 0.000 -0.310 2.337 0.406
ACH H63 H H 0.000 -0.860 2.937 -0.273
ACH H62 H H 0.000 -0.450 2.702 1.390
ACH H61 H H 0.000 0.719 2.377 0.158
ACH O4 O O2 -0.500 -1.987 0.640 0.579
ACH C3 C CH2 0.000 -2.540 -0.752 0.519
ACH H31 H H 0.000 -1.973 -1.369 1.219
ACH H32 H H 0.000 -2.394 -1.128 -0.496
ACH C2 C CH2 0.000 -4.027 -0.809 0.877
ACH H21 H H 0.000 -4.186 -0.329 1.845
ACH H22 H H 0.000 -4.348 -1.851 0.932
ACH N1 N NT 1.000 -4.805 -0.108 -0.153
ACH C10 C CH3 0.000 -4.466 1.321 -0.136
ACH H103 H H 0.000 -5.157 1.855 -0.736
ACH H102 H H 0.000 -4.509 1.683 0.858
ACH H101 H H 0.000 -3.488 1.456 -0.519
ACH C9 C CH3 0.000 -6.239 -0.275 0.118
ACH H93 H H 0.000 -6.801 0.229 -0.625
ACH H92 H H 0.000 -6.483 -1.306 0.106
ACH H91 H H 0.000 -6.468 0.130 1.070
ACH C8 C CH3 0.000 -4.488 -0.670 -1.473
ACH H83 H H 0.000 -5.049 -0.165 -2.216
ACH H82 H H 0.000 -3.454 -0.549 -1.669
ACH H81 H H 0.000 -4.732 -1.700 -1.486
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
ACH O7 n/a C5 START
ACH C5 O7 O4 .
ACH C6 C5 H61 .
ACH H63 C6 . .
ACH H62 C6 . .
ACH H61 C6 . .
ACH O4 C5 C3 .
ACH C3 O4 C2 .
ACH H31 C3 . .
ACH H32 C3 . .
ACH C2 C3 N1 .
ACH H21 C2 . .
ACH H22 C2 . .
ACH N1 C2 C8 .
ACH C10 N1 H101 .
ACH H103 C10 . .
ACH H102 C10 . .
ACH H101 C10 . .
ACH C9 N1 H91 .
ACH H93 C9 . .
ACH H92 C9 . .
ACH H91 C9 . .
ACH C8 N1 H81 .
ACH H83 C8 . .
ACH H82 C8 . .
ACH H81 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
ACH N1 C2 single 1.469 0.020
ACH C8 N1 single 1.469 0.020
ACH C9 N1 single 1.469 0.020
ACH C10 N1 single 1.469 0.020
ACH C2 C3 single 1.524 0.020
ACH H21 C2 single 1.092 0.020
ACH H22 C2 single 1.092 0.020
ACH C3 O4 single 1.426 0.020
ACH H31 C3 single 1.092 0.020
ACH H32 C3 single 1.092 0.020
ACH O4 C5 deloc 1.454 0.020
ACH C5 O7 deloc 1.220 0.020
ACH C6 C5 single 1.500 0.020
ACH H61 C6 single 1.059 0.020
ACH H62 C6 single 1.059 0.020
ACH H63 C6 single 1.059 0.020
ACH H81 C8 single 1.059 0.020
ACH H82 C8 single 1.059 0.020
ACH H83 C8 single 1.059 0.020
ACH H91 C9 single 1.059 0.020
ACH H92 C9 single 1.059 0.020
ACH H93 C9 single 1.059 0.020
ACH H101 C10 single 1.059 0.020
ACH H102 C10 single 1.059 0.020
ACH H103 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
ACH O7 C5 C6 123.000 3.000
ACH O7 C5 O4 119.000 3.000
ACH C6 C5 O4 120.000 3.000
ACH C5 C6 H63 109.470 3.000
ACH C5 C6 H62 109.470 3.000
ACH C5 C6 H61 109.470 3.000
ACH H63 C6 H62 109.470 3.000
ACH H63 C6 H61 109.470 3.000
ACH H62 C6 H61 109.470 3.000
ACH C5 O4 C3 120.000 3.000
ACH O4 C3 H31 109.470 3.000
ACH O4 C3 H32 109.470 3.000
ACH O4 C3 C2 109.470 3.000
ACH H31 C3 H32 107.900 3.000
ACH H31 C3 C2 109.470 3.000
ACH H32 C3 C2 109.470 3.000
ACH C3 C2 H21 109.470 3.000
ACH C3 C2 H22 109.470 3.000
ACH C3 C2 N1 109.470 3.000
ACH H21 C2 H22 107.900 3.000
ACH H21 C2 N1 109.470 3.000
ACH H22 C2 N1 109.470 3.000
ACH C2 N1 C10 109.470 3.000
ACH C2 N1 C9 109.470 3.000
ACH C2 N1 C8 109.470 3.000
ACH C10 N1 C9 109.470 3.000
ACH C10 N1 C8 109.470 3.000
ACH C9 N1 C8 109.470 3.000
ACH N1 C10 H103 109.470 3.000
ACH N1 C10 H102 109.470 3.000
ACH N1 C10 H101 109.470 3.000
ACH H103 C10 H102 109.470 3.000
ACH H103 C10 H101 109.470 3.000
ACH H102 C10 H101 109.470 3.000
ACH N1 C9 H93 109.470 3.000
ACH N1 C9 H92 109.470 3.000
ACH N1 C9 H91 109.470 3.000
ACH H93 C9 H92 109.470 3.000
ACH H93 C9 H91 109.470 3.000
ACH H92 C9 H91 109.470 3.000
ACH N1 C8 H83 109.470 3.000
ACH N1 C8 H82 109.470 3.000
ACH N1 C8 H81 109.470 3.000
ACH H83 C8 H82 109.470 3.000
ACH H83 C8 H81 109.470 3.000
ACH H82 C8 H81 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
ACH var_1 O7 C5 C6 H61 -0.023 20.000 1
ACH var_2 O7 C5 O4 C3 0.068 20.000 1
ACH var_3 C5 O4 C3 C2 179.974 20.000 1
ACH var_4 O4 C3 C2 N1 66.503 20.000 3
ACH var_5 C3 C2 N1 C8 54.441 20.000 1
ACH var_6 C2 N1 C10 H101 71.173 20.000 1
ACH var_7 C2 N1 C9 H91 60.040 20.000 1
ACH var_8 C2 N1 C8 H81 60.016 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
ACH 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
ACH plan-1 C5 0.020
ACH plan-1 O4 0.000
ACH plan-1 O7 0.000
ACH plan-1 C6 0.000
# ------------------------------------------------------
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