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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
MLP MLP '1-AMINOCYCLOPROPYLPHOSPHONATE ' non-polymer 15 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLP
#
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
MLP O8 O OP 0.000 0.000 0.000 0.000
MLP P5 P P 0.000 -1.237 -0.174 -0.909
MLP O7 O OP -1.000 -1.315 -1.638 -1.397
MLP O6 O OH1 0.000 -1.114 0.808 -2.177
MLP HO6 H H 0.000 -0.365 0.724 -2.783
MLP C3 C CT 0.000 -2.744 0.233 0.033
MLP N4 N NH2 0.000 -2.925 1.656 0.353
MLP HN42 H H 0.000 -3.361 1.928 1.224
MLP HN41 H H 0.000 -2.614 2.366 -0.296
MLP C2 C CH2 0.000 -4.001 -0.591 -0.253
MLP H22 H H 0.000 -4.024 -1.531 -0.809
MLP H21 H H 0.000 -5.023 -0.274 -0.035
MLP C1 C CH2 0.000 -3.237 -0.790 1.057
MLP H12 H H 0.000 -3.894 -0.568 1.901
MLP H11 H H 0.000 -2.894 -1.825 1.126
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
MLP O8 n/a P5 START
MLP P5 O8 C3 .
MLP O7 P5 . .
MLP O6 P5 HO6 .
MLP HO6 O6 . .
MLP C3 P5 C1 .
MLP N4 C3 HN41 .
MLP HN42 N4 . .
MLP HN41 N4 . .
MLP C2 C3 H21 .
MLP H22 C2 . .
MLP H21 C2 . .
MLP C1 C3 H11 .
MLP H12 C1 . .
MLP H11 C1 . END
MLP 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
MLP C1 C2 single 1.524 0.020
MLP C1 C3 single 1.524 0.020
MLP H11 C1 single 1.092 0.020
MLP H12 C1 single 1.092 0.020
MLP C2 C3 single 1.524 0.020
MLP H21 C2 single 1.092 0.020
MLP H22 C2 single 1.092 0.020
MLP N4 C3 single 1.462 0.020
MLP C3 P5 single 1.812 0.020
MLP HN41 N4 single 1.010 0.020
MLP HN42 N4 single 1.010 0.020
MLP O6 P5 single 1.610 0.020
MLP O7 P5 deloc 1.510 0.020
MLP P5 O8 deloc 1.510 0.020
MLP HO6 O6 single 0.967 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
MLP O8 P5 O7 119.900 3.000
MLP O8 P5 O6 109.500 3.000
MLP O8 P5 C3 109.500 3.000
MLP O7 P5 O6 109.500 3.000
MLP O7 P5 C3 109.500 3.000
MLP O6 P5 C3 109.500 3.000
MLP P5 O6 HO6 120.000 3.000
MLP P5 C3 N4 109.500 3.000
MLP P5 C3 C2 109.500 3.000
MLP P5 C3 C1 109.500 3.000
MLP N4 C3 C2 109.500 3.000
MLP N4 C3 C1 109.500 3.000
MLP C2 C3 C1 60.000 3.000
MLP C3 N4 HN42 120.000 3.000
MLP C3 N4 HN41 120.000 3.000
MLP HN42 N4 HN41 120.000 3.000
MLP C3 C2 H22 109.470 3.000
MLP C3 C2 H21 109.470 3.000
MLP C3 C2 C1 60.000 3.000
MLP H22 C2 H21 107.900 3.000
MLP H22 C2 C1 109.470 3.000
MLP H21 C2 C1 109.470 3.000
MLP C3 C1 H12 109.470 3.000
MLP C3 C1 H11 109.470 3.000
MLP C3 C1 C2 60.000 3.000
MLP H12 C1 H11 107.900 3.000
MLP H12 C1 C2 109.470 3.000
MLP H11 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
MLP var_1 O8 P5 O6 HO6 59.933 20.000 1
MLP var_2 O8 P5 C3 C1 -75.122 20.000 1
MLP var_3 P5 C3 N4 HN41 34.278 20.000 1
MLP var_4 P5 C3 C2 C1 107.527 20.000 1
MLP var_5 P5 C3 C1 C2 -107.521 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
MLP chir_01 C3 C1 C2 N4 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
MLP plan-1 N4 0.020
MLP plan-1 C3 0.000
MLP plan-1 HN41 0.000
MLP plan-1 HN42 0.000
# ------------------------------------------------------
|
