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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
AEM AEM '2-AMINOETHANIMIDIC ACID ' non-polymer 10 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AEM
#
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
AEM N1 N N 0.000 0.000 0.000 0.000
AEM H1 H H 0.000 0.467 -0.378 -0.745
AEM C1 C C1 0.000 -1.002 -0.608 0.511
AEM HA H H 0.000 -1.325 -1.551 0.103
AEM C2 C CH2 0.000 -1.733 -0.007 1.682
AEM H2C1 H H 0.000 -1.264 0.941 1.954
AEM H2C2 H H 0.000 -1.683 -0.693 2.531
AEM N2 N NH2 0.000 -3.136 0.225 1.319
AEM H2N2 H H 0.000 -3.472 -0.016 0.394
AEM H2N1 H H 0.000 -3.779 0.627 1.991
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
AEM N1 n/a C1 START
AEM H1 N1 . .
AEM C1 N1 C2 .
AEM HA C1 . .
AEM C2 C1 N2 .
AEM H2C1 C2 . .
AEM H2C2 C2 . .
AEM N2 C2 H2N1 .
AEM H2N2 N2 . .
AEM H2N1 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
AEM C1 N1 double 1.260 0.020
AEM C2 C1 single 1.510 0.020
AEM HA C1 single 1.077 0.020
AEM H1 N1 single 0.954 0.020
AEM N2 C2 single 1.450 0.020
AEM H2C1 C2 single 1.092 0.020
AEM H2C2 C2 single 1.092 0.020
AEM H2N1 N2 single 1.010 0.020
AEM H2N2 N2 single 1.010 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
AEM H1 N1 C1 120.000 3.000
AEM N1 C1 HA 120.000 3.000
AEM N1 C1 C2 120.000 3.000
AEM HA C1 C2 120.000 3.000
AEM C1 C2 H2C1 109.470 3.000
AEM C1 C2 H2C2 109.470 3.000
AEM C1 C2 N2 111.600 3.000
AEM H2C1 C2 H2C2 107.900 3.000
AEM H2C1 C2 N2 109.470 3.000
AEM H2C2 C2 N2 109.470 3.000
AEM C2 N2 H2N2 120.000 3.000
AEM C2 N2 H2N1 120.000 3.000
AEM H2N2 N2 H2N1 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
AEM CONST_1 H1 N1 C1 C2 -179.963 0.000 0
AEM var_1 N1 C1 C2 N2 120.013 20.000 1
AEM var_2 C1 C2 N2 H2N1 -179.963 20.000 1
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
AEM plan-1 C1 0.020
AEM plan-1 N1 0.020
AEM plan-1 C2 0.020
AEM plan-1 HA 0.020
AEM plan-1 H1 0.020
AEM plan-2 N2 0.020
AEM plan-2 C2 0.020
AEM plan-2 H2N1 0.020
AEM plan-2 H2N2 0.020
# ------------------------------------------------------
|
