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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
APO APO 'D-2-AMINO-3-PHOSPHONO-PROPIONIC ACID' non-polymer 17 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APO
#
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
APO O10 O O 0.000 0.000 0.000 0.000
APO P7 P P 0.000 -0.871 -1.019 -0.625
APO O8 O OH1 0.000 -0.690 -2.423 0.144
APO HO8 H H 0.000 0.178 -2.847 0.178
APO O9 O OH1 0.000 -0.465 -1.200 -2.171
APO HO9 H H 0.000 -0.941 -1.833 -2.725
APO C6 C CH2 0.000 -2.610 -0.486 -0.511
APO HC61 H H 0.000 -2.886 -0.365 0.539
APO HC62 H H 0.000 -3.253 -1.239 -0.971
APO C1 C CH1 0.000 -2.782 0.847 -1.240
APO HC1 H H 0.000 -2.135 1.604 -0.777
APO N2 N NH2 0.000 -2.411 0.684 -2.653
APO HN22 H H 0.000 -1.658 1.232 -3.050
APO HN21 H H 0.000 -2.906 0.021 -3.239
APO C3 C C 0.000 -4.219 1.289 -1.149
APO O4 O OC -0.500 -5.040 0.942 -2.027
APO O5 O OC -0.500 -4.593 2.003 -0.192
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
APO O10 n/a P7 START
APO P7 O10 C6 .
APO O8 P7 HO8 .
APO HO8 O8 . .
APO O9 P7 HO9 .
APO HO9 O9 . .
APO C6 P7 C1 .
APO HC61 C6 . .
APO HC62 C6 . .
APO C1 C6 C3 .
APO HC1 C1 . .
APO N2 C1 HN21 .
APO HN22 N2 . .
APO HN21 N2 . .
APO C3 C1 O5 .
APO O4 C3 . .
APO O5 C3 . 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
APO N2 C1 single 1.450 0.020
APO C3 C1 single 1.500 0.020
APO C1 C6 single 1.524 0.020
APO HC1 C1 single 1.099 0.020
APO HN21 N2 single 1.010 0.020
APO HN22 N2 single 1.010 0.020
APO O4 C3 deloc 1.250 0.020
APO O5 C3 deloc 1.250 0.020
APO C6 P7 single 1.812 0.020
APO HC61 C6 single 1.092 0.020
APO HC62 C6 single 1.092 0.020
APO O8 P7 single 1.610 0.020
APO O9 P7 single 1.610 0.020
APO P7 O10 double 1.480 0.020
APO HO8 O8 single 0.967 0.020
APO HO9 O9 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
APO O10 P7 O8 109.500 3.000
APO O10 P7 O9 109.500 3.000
APO O10 P7 C6 109.500 3.000
APO O8 P7 O9 109.500 3.000
APO O8 P7 C6 109.500 3.000
APO O9 P7 C6 109.500 3.000
APO P7 O8 HO8 120.000 3.000
APO P7 O9 HO9 120.000 3.000
APO P7 C6 HC61 109.500 3.000
APO P7 C6 HC62 109.500 3.000
APO P7 C6 C1 109.500 3.000
APO HC61 C6 HC62 107.900 3.000
APO HC61 C6 C1 109.470 3.000
APO HC62 C6 C1 109.470 3.000
APO C6 C1 HC1 108.340 3.000
APO C6 C1 N2 109.470 3.000
APO C6 C1 C3 109.470 3.000
APO HC1 C1 N2 109.470 3.000
APO HC1 C1 C3 108.810 3.000
APO N2 C1 C3 109.470 3.000
APO C1 N2 HN22 120.000 3.000
APO C1 N2 HN21 120.000 3.000
APO HN22 N2 HN21 120.000 3.000
APO C1 C3 O4 118.500 3.000
APO C1 C3 O5 118.500 3.000
APO O4 C3 O5 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
APO var_1 O10 P7 O8 HO8 -60.032 20.000 1
APO var_2 O10 P7 O9 HO9 179.985 20.000 1
APO var_3 O10 P7 C6 C1 60.045 20.000 1
APO var_4 P7 C6 C1 C3 179.946 20.000 3
APO var_5 C6 C1 N2 HN21 59.982 20.000 1
APO var_6 C6 C1 C3 O5 89.942 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
APO chir_01 C1 N2 C3 C6 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
APO plan-1 N2 0.020
APO plan-1 C1 0.020
APO plan-1 HN21 0.020
APO plan-1 HN22 0.020
APO plan-2 C3 0.020
APO plan-2 C1 0.020
APO plan-2 O4 0.020
APO plan-2 O5 0.020
# ------------------------------------------------------
|
