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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
MLM MLM '3-AMINO-3-OXOPROPANOIC ACID ' non-polymer 11 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLM
#
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
MLM O3 O O 0.000 0.000 0.000 0.000
MLM C3 C C 0.000 -1.012 0.000 0.667
MLM N6 N NH2 0.000 -0.932 0.000 2.012
MLM H6N2 H H 0.000 -1.775 0.000 2.574
MLM H6N1 H H 0.000 -0.028 0.000 2.471
MLM C2 C CH2 0.000 -2.359 0.000 -0.008
MLM H2C1 H H 0.000 -2.915 0.891 0.291
MLM H2C2 H H 0.000 -2.915 -0.891 0.291
MLM C1 C C 0.000 -2.172 0.000 -1.503
MLM O1 O OC -0.500 -3.169 0.000 -2.257
MLM O2 O OC -0.500 -1.019 0.000 -1.989
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
MLM O3 n/a C3 START
MLM C3 O3 C2 .
MLM N6 C3 H6N1 .
MLM H6N2 N6 . .
MLM H6N1 N6 . .
MLM C2 C3 C1 .
MLM H2C1 C2 . .
MLM H2C2 C2 . .
MLM C1 C2 O2 .
MLM O1 C1 . .
MLM O2 C1 . 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
MLM O1 C1 deloc 1.250 0.020
MLM O2 C1 deloc 1.250 0.020
MLM C1 C2 single 1.510 0.020
MLM C2 C3 single 1.510 0.020
MLM H2C1 C2 single 1.092 0.020
MLM H2C2 C2 single 1.092 0.020
MLM C3 O3 double 1.220 0.020
MLM N6 C3 single 1.332 0.020
MLM H6N1 N6 single 1.010 0.020
MLM H6N2 N6 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
MLM O3 C3 N6 123.000 3.000
MLM O3 C3 C2 120.500 3.000
MLM N6 C3 C2 116.500 3.000
MLM C3 N6 H6N2 120.000 3.000
MLM C3 N6 H6N1 120.000 3.000
MLM H6N2 N6 H6N1 120.000 3.000
MLM C3 C2 H2C1 109.470 3.000
MLM C3 C2 H2C2 109.470 3.000
MLM C3 C2 C1 109.470 3.000
MLM H2C1 C2 H2C2 107.900 3.000
MLM H2C1 C2 C1 109.470 3.000
MLM H2C2 C2 C1 109.470 3.000
MLM C2 C1 O1 118.500 3.000
MLM C2 C1 O2 118.500 3.000
MLM O1 C1 O2 123.000 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
MLM CONST_1 O3 C3 N6 H6N1 0.000 0.000 0
MLM var_1 O3 C3 C2 C1 0.000 20.000 3
MLM var_2 C3 C2 C1 O2 0.000 20.000 3
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
MLM plan-1 C1 0.020
MLM plan-1 O1 0.020
MLM plan-1 O2 0.020
MLM plan-1 C2 0.020
MLM plan-2 C3 0.020
MLM plan-2 C2 0.020
MLM plan-2 O3 0.020
MLM plan-2 N6 0.020
MLM plan-2 H6N2 0.020
MLM plan-2 H6N1 0.020
MLM plan-3 N6 0.020
MLM plan-3 C3 0.020
MLM plan-3 H6N1 0.020
MLM plan-3 H6N2 0.020
# ------------------------------------------------------
|
