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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
210 210 'PAMIDRONATE ' non-polymer 24 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_210
#
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
210 O9 O O 0.000 0.000 0.000 0.000
210 P8 P P 0.000 -0.994 1.092 0.101
210 O10 O OH1 0.000 -1.340 1.641 -1.372
210 HO10 H H 0.000 -0.640 2.012 -1.927
210 O12 O OH1 0.000 -0.388 2.289 0.991
210 HO12 H H 0.000 -0.883 3.113 1.093
210 C7 C CT 0.000 -2.513 0.460 0.886
210 O14 O OH1 0.000 -2.183 -0.165 2.129
210 HO14 H H 0.000 -2.989 -0.499 2.545
210 P1 P P 0.000 -3.305 -0.758 -0.216
210 O5 O O 0.000 -2.372 -1.881 -0.460
210 O3 O OH1 0.000 -4.646 -1.316 0.478
210 HO3 H H 0.000 -5.362 -0.708 0.706
210 O2 O OH1 0.000 -3.677 -0.054 -1.615
210 HO2 H H 0.000 -4.106 -0.566 -2.314
210 C16 C CH2 0.000 -3.477 1.621 1.139
210 H161 H H 0.000 -2.974 2.388 1.731
210 H162 H H 0.000 -4.349 1.256 1.685
210 C19 C CH2 0.000 -3.922 2.216 -0.199
210 H191 H H 0.000 -4.513 1.478 -0.746
210 H192 H H 0.000 -3.043 2.485 -0.787
210 N22 N NH2 0.000 -4.737 3.413 0.044
210 H222 H H 0.000 -4.922 3.722 0.992
210 H221 H H 0.000 -5.119 3.939 -0.733
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
210 O9 n/a P8 START
210 P8 O9 C7 .
210 O10 P8 HO10 .
210 HO10 O10 . .
210 O12 P8 HO12 .
210 HO12 O12 . .
210 C7 P8 C16 .
210 O14 C7 HO14 .
210 HO14 O14 . .
210 P1 C7 O2 .
210 O5 P1 . .
210 O3 P1 HO3 .
210 HO3 O3 . .
210 O2 P1 HO2 .
210 HO2 O2 . .
210 C16 C7 C19 .
210 H161 C16 . .
210 H162 C16 . .
210 C19 C16 N22 .
210 H191 C19 . .
210 H192 C19 . .
210 N22 C19 H221 .
210 H222 N22 . .
210 H221 N22 . 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
210 O2 P1 single 1.610 0.020
210 O3 P1 single 1.610 0.020
210 O5 P1 double 1.480 0.020
210 P1 C7 single 1.812 0.020
210 HO2 O2 single 0.967 0.020
210 HO3 O3 single 0.967 0.020
210 C7 P8 single 1.812 0.020
210 O14 C7 single 1.432 0.020
210 C16 C7 single 1.524 0.020
210 P8 O9 double 1.480 0.020
210 O10 P8 single 1.610 0.020
210 O12 P8 single 1.610 0.020
210 HO10 O10 single 0.967 0.020
210 HO12 O12 single 0.967 0.020
210 HO14 O14 single 0.967 0.020
210 C19 C16 single 1.524 0.020
210 H161 C16 single 1.092 0.020
210 H162 C16 single 1.092 0.020
210 N22 C19 single 1.450 0.020
210 H191 C19 single 1.092 0.020
210 H192 C19 single 1.092 0.020
210 H221 N22 single 1.010 0.020
210 H222 N22 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
210 O9 P8 O10 109.500 3.000
210 O9 P8 O12 109.500 3.000
210 O9 P8 C7 109.500 3.000
210 O10 P8 O12 109.500 3.000
210 O10 P8 C7 109.500 3.000
210 O12 P8 C7 109.500 3.000
210 P8 O10 HO10 120.000 3.000
210 P8 O12 HO12 120.000 3.000
210 P8 C7 O14 109.500 3.000
210 P8 C7 P1 109.500 3.000
210 P8 C7 C16 109.500 3.000
210 O14 C7 P1 109.500 3.000
210 O14 C7 C16 109.470 3.000
210 P1 C7 C16 109.500 3.000
210 C7 O14 HO14 109.470 3.000
210 C7 P1 O5 109.500 3.000
210 C7 P1 O3 109.500 3.000
210 C7 P1 O2 109.500 3.000
210 O5 P1 O3 109.500 3.000
210 O5 P1 O2 109.500 3.000
210 O3 P1 O2 109.500 3.000
210 P1 O3 HO3 120.000 3.000
210 P1 O2 HO2 120.000 3.000
210 C7 C16 H161 109.470 3.000
210 C7 C16 H162 109.470 3.000
210 C7 C16 C19 111.000 3.000
210 H161 C16 H162 107.900 3.000
210 H161 C16 C19 109.470 3.000
210 H162 C16 C19 109.470 3.000
210 C16 C19 H191 109.470 3.000
210 C16 C19 H192 109.470 3.000
210 C16 C19 N22 109.470 3.000
210 H191 C19 H192 107.900 3.000
210 H191 C19 N22 109.470 3.000
210 H192 C19 N22 109.470 3.000
210 C19 N22 H222 120.000 3.000
210 C19 N22 H221 120.000 3.000
210 H222 N22 H221 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
210 var_1 O9 P8 O10 HO10 -59.934 20.000 1
210 var_2 O9 P8 O12 HO12 174.820 20.000 1
210 var_3 O9 P8 C7 C16 173.452 20.000 1
210 var_4 P8 C7 O14 HO14 179.970 20.000 1
210 var_5 P8 C7 P1 O2 -59.993 20.000 1
210 var_6 C7 P1 O3 HO3 60.029 20.000 1
210 var_7 C7 P1 O2 HO2 -179.980 20.000 1
210 var_8 P8 C7 C16 C19 64.681 20.000 1
210 var_9 C7 C16 C19 N22 -174.236 20.000 3
210 var_10 C16 C19 N22 H221 -179.986 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
210 chir_01 C7 P1 P8 O14 positiv
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
210 plan-1 N22 0.020
210 plan-1 C19 0.000
210 plan-1 H221 0.000
210 plan-1 H222 0.000
# ------------------------------------------------------
|
