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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
A3M A3M '2-AMINO-3-METHYL-1-PYRROLIDIN-1-YL-B' non-polymer 30 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A3M
#
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
A3M O18 O O 0.000 0.000 0.000 0.000
A3M C14 C C 0.000 -1.170 -0.305 -0.084
A3M C15 C CH1 0.000 -1.921 -0.756 1.142
A3M H15 H H 0.000 -2.710 -1.463 0.849
A3M N19 N NH2 0.000 -0.993 -1.417 2.069
A3M H192 H H 0.000 -1.141 -2.382 2.339
A3M H191 H H 0.000 -0.199 -0.912 2.444
A3M C16 C CH1 0.000 -2.551 0.456 1.828
A3M H16 H H 0.000 -3.246 0.950 1.134
A3M C26 C CH3 0.000 -1.453 1.439 2.238
A3M H263 H H 0.000 -0.924 1.758 1.377
A3M H262 H H 0.000 -1.889 2.279 2.714
A3M H261 H H 0.000 -0.783 0.964 2.906
A3M C17 C CH3 0.000 -3.314 -0.001 3.074
A3M H173 H H 0.000 -4.076 -0.682 2.793
A3M H172 H H 0.000 -2.646 -0.478 3.744
A3M H171 H H 0.000 -3.751 0.838 3.550
A3M N3 N N 0.000 -1.800 -0.241 -1.274
A3M C2 C CH2 0.000 -1.190 0.180 -2.543
A3M HC22 H H 0.000 -0.373 -0.492 -2.816
A3M HC21 H H 0.000 -0.810 1.200 -2.466
A3M C4 C CH2 0.000 -3.210 -0.588 -1.519
A3M HC41 H H 0.000 -3.852 -0.285 -0.689
A3M HC42 H H 0.000 -3.338 -1.656 -1.706
A3M C5 C CH2 0.000 -3.597 0.211 -2.792
A3M HC51 H H 0.000 -3.828 1.259 -2.590
A3M HC52 H H 0.000 -4.418 -0.241 -3.351
A3M C1 C CH2 0.000 -2.290 0.119 -3.623
A3M HC12 H H 0.000 -2.172 0.957 -4.313
A3M HC11 H H 0.000 -2.209 -0.820 -4.175
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
A3M O18 n/a C14 START
A3M C14 O18 N3 .
A3M C15 C14 C16 .
A3M H15 C15 . .
A3M N19 C15 H191 .
A3M H192 N19 . .
A3M H191 N19 . .
A3M C16 C15 C17 .
A3M H16 C16 . .
A3M C26 C16 H261 .
A3M H263 C26 . .
A3M H262 C26 . .
A3M H261 C26 . .
A3M C17 C16 H171 .
A3M H173 C17 . .
A3M H172 C17 . .
A3M H171 C17 . .
A3M N3 C14 C4 .
A3M C2 N3 HC21 .
A3M HC22 C2 . .
A3M HC21 C2 . .
A3M C4 N3 C5 .
A3M HC41 C4 . .
A3M HC42 C4 . .
A3M C5 C4 C1 .
A3M HC51 C5 . .
A3M HC52 C5 . .
A3M C1 C5 HC11 .
A3M HC12 C1 . .
A3M HC11 C1 . END
A3M C1 C2 . 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
A3M C1 C2 single 1.524 0.020
A3M C1 C5 single 1.524 0.020
A3M HC11 C1 single 1.092 0.020
A3M HC12 C1 single 1.092 0.020
A3M C2 N3 single 1.455 0.020
A3M HC21 C2 single 1.092 0.020
A3M HC22 C2 single 1.092 0.020
A3M C4 N3 single 1.455 0.020
A3M N3 C14 single 1.330 0.020
A3M C5 C4 single 1.524 0.020
A3M HC41 C4 single 1.092 0.020
A3M HC42 C4 single 1.092 0.020
A3M HC51 C5 single 1.092 0.020
A3M HC52 C5 single 1.092 0.020
A3M C15 C14 single 1.500 0.020
A3M C14 O18 double 1.220 0.020
A3M C16 C15 single 1.524 0.020
A3M N19 C15 single 1.450 0.020
A3M H15 C15 single 1.099 0.020
A3M C17 C16 single 1.524 0.020
A3M C26 C16 single 1.524 0.020
A3M H16 C16 single 1.099 0.020
A3M H171 C17 single 1.059 0.020
A3M H172 C17 single 1.059 0.020
A3M H173 C17 single 1.059 0.020
A3M H191 N19 single 1.010 0.020
A3M H192 N19 single 1.010 0.020
A3M H261 C26 single 1.059 0.020
A3M H262 C26 single 1.059 0.020
A3M H263 C26 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
A3M O18 C14 C15 120.500 3.000
A3M O18 C14 N3 123.000 3.000
A3M C15 C14 N3 116.500 3.000
A3M C14 C15 H15 108.810 3.000
A3M C14 C15 N19 109.470 3.000
A3M C14 C15 C16 109.470 3.000
A3M H15 C15 N19 109.470 3.000
A3M H15 C15 C16 108.340 3.000
A3M N19 C15 C16 109.470 3.000
A3M C15 N19 H192 120.000 3.000
A3M C15 N19 H191 120.000 3.000
A3M H192 N19 H191 120.000 3.000
A3M C15 C16 H16 108.340 3.000
A3M C15 C16 C26 111.000 3.000
A3M C15 C16 C17 111.000 3.000
A3M H16 C16 C26 108.340 3.000
A3M H16 C16 C17 108.340 3.000
A3M C26 C16 C17 111.000 3.000
A3M C16 C26 H263 109.470 3.000
A3M C16 C26 H262 109.470 3.000
A3M C16 C26 H261 109.470 3.000
A3M H263 C26 H262 109.470 3.000
A3M H263 C26 H261 109.470 3.000
A3M H262 C26 H261 109.470 3.000
A3M C16 C17 H173 109.470 3.000
A3M C16 C17 H172 109.470 3.000
A3M C16 C17 H171 109.470 3.000
A3M H173 C17 H172 109.470 3.000
A3M H173 C17 H171 109.470 3.000
A3M H172 C17 H171 109.470 3.000
A3M C14 N3 C2 127.000 3.000
A3M C14 N3 C4 127.000 3.000
A3M C2 N3 C4 120.000 3.000
A3M N3 C2 HC22 109.470 3.000
A3M N3 C2 HC21 109.470 3.000
A3M N3 C2 C1 105.000 3.000
A3M HC22 C2 HC21 107.900 3.000
A3M HC22 C2 C1 109.470 3.000
A3M HC21 C2 C1 109.470 3.000
A3M N3 C4 HC41 109.470 3.000
A3M N3 C4 HC42 109.470 3.000
A3M N3 C4 C5 105.000 3.000
A3M HC41 C4 HC42 107.900 3.000
A3M HC41 C4 C5 109.470 3.000
A3M HC42 C4 C5 109.470 3.000
A3M C4 C5 HC51 109.470 3.000
A3M C4 C5 HC52 109.470 3.000
A3M C4 C5 C1 111.000 3.000
A3M HC51 C5 HC52 107.900 3.000
A3M HC51 C5 C1 109.470 3.000
A3M HC52 C5 C1 109.470 3.000
A3M C5 C1 HC12 109.470 3.000
A3M C5 C1 HC11 109.470 3.000
A3M C5 C1 C2 111.000 3.000
A3M HC12 C1 HC11 107.900 3.000
A3M HC12 C1 C2 109.470 3.000
A3M HC11 C1 C2 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
A3M var_1 O18 C14 C15 C16 90.043 20.000 3
A3M var_2 C14 C15 N19 H191 60.018 20.000 1
A3M var_3 C14 C15 C16 C17 179.993 20.000 3
A3M var_4 C15 C16 C26 H261 -59.953 20.000 3
A3M var_5 C15 C16 C17 H171 179.983 20.000 3
A3M CONST_1 O18 C14 N3 C4 180.000 0.000 0
A3M var_6 C14 N3 C2 C1 180.000 20.000 1
A3M var_7 C14 N3 C4 C5 150.000 20.000 1
A3M var_8 N3 C4 C5 C1 30.000 20.000 3
A3M var_9 C4 C5 C1 C2 -30.000 20.000 3
A3M var_10 C5 C1 C2 N3 30.000 20.000 3
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
A3M chir_01 C15 C14 C16 N19 positiv
A3M chir_02 C16 C15 C17 C26 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
A3M plan-1 N3 0.020
A3M plan-1 C2 0.020
A3M plan-1 C4 0.020
A3M plan-1 C14 0.020
A3M plan-2 C14 0.020
A3M plan-2 N3 0.020
A3M plan-2 C15 0.020
A3M plan-2 O18 0.020
A3M plan-3 N19 0.020
A3M plan-3 C15 0.020
A3M plan-3 H191 0.020
A3M plan-3 H192 0.020
# ------------------------------------------------------
|
