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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
ZOL ZOL 'ZOLEDRONIC ACID ' non-polymer 26 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZOL
#
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
ZOL O12 O O 0.000 0.000 0.000 0.000
ZOL P9 P P 0.000 -1.096 0.984 0.143
ZOL O10 O OH1 0.000 -0.742 2.309 -0.699
ZOL H10 H H 0.000 -1.359 3.054 -0.711
ZOL O11 O OH1 0.000 -1.277 1.366 1.696
ZOL H11 H H 0.000 -0.542 1.763 2.184
ZOL C8 C CT 0.000 -2.647 0.261 -0.488
ZOL O13 O OH1 0.000 -2.487 -0.079 -1.867
ZOL H13 H H 0.000 -2.274 0.718 -2.372
ZOL P14 P P 0.000 -3.049 -1.241 0.465
ZOL O15 O O 0.000 -2.041 -2.288 0.185
ZOL O16 O OH1 0.000 -3.042 -0.896 2.037
ZOL H1 H H 0.000 -3.238 -1.588 2.684
ZOL O17 O OH1 0.000 -4.507 -1.772 0.038
ZOL H17 H H 0.000 -5.289 -1.230 0.209
ZOL C7 C CH2 0.000 -3.781 1.277 -0.341
ZOL H71 H H 0.000 -4.697 0.864 -0.768
ZOL H72 H H 0.000 -3.517 2.195 -0.869
ZOL N15 N NR5 0.000 -3.991 1.571 1.078
ZOL C19 C CR15 0.000 -3.387 2.565 1.800
ZOL H19 H H 0.000 -2.663 3.282 1.431
ZOL C18 C CR15 0.000 -3.864 2.481 3.056
ZOL H18 H H 0.000 -3.591 3.122 3.885
ZOL N17 N NRD5 0.000 -4.737 1.463 3.101
ZOL C16 C CR15 0.000 -4.822 0.917 1.919
ZOL H16 H H 0.000 -5.454 0.078 1.655
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
ZOL O12 n/a P9 START
ZOL P9 O12 C8 .
ZOL O10 P9 H10 .
ZOL H10 O10 . .
ZOL O11 P9 H11 .
ZOL H11 O11 . .
ZOL C8 P9 C7 .
ZOL O13 C8 H13 .
ZOL H13 O13 . .
ZOL P14 C8 O17 .
ZOL O15 P14 . .
ZOL O16 P14 H1 .
ZOL H1 O16 . .
ZOL O17 P14 H17 .
ZOL H17 O17 . .
ZOL C7 C8 N15 .
ZOL H71 C7 . .
ZOL H72 C7 . .
ZOL N15 C7 C19 .
ZOL C19 N15 C18 .
ZOL H19 C19 . .
ZOL C18 C19 N17 .
ZOL H18 C18 . .
ZOL N17 C18 C16 .
ZOL C16 N17 H16 .
ZOL H16 C16 . END
ZOL N15 C16 . 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
ZOL O17 P14 single 1.610 0.020
ZOL H17 O17 single 0.967 0.020
ZOL O16 P14 single 1.610 0.020
ZOL O15 P14 double 1.480 0.020
ZOL P14 C8 single 1.812 0.020
ZOL H1 O16 single 0.967 0.020
ZOL C8 P9 single 1.812 0.020
ZOL O13 C8 single 1.432 0.020
ZOL C7 C8 single 1.524 0.020
ZOL O10 P9 single 1.610 0.020
ZOL O11 P9 single 1.610 0.020
ZOL P9 O12 double 1.480 0.020
ZOL H10 O10 single 0.967 0.020
ZOL H11 O11 single 0.967 0.020
ZOL H13 O13 single 0.967 0.020
ZOL N15 C7 single 1.462 0.020
ZOL H71 C7 single 1.092 0.020
ZOL H72 C7 single 1.092 0.020
ZOL N15 C16 single 1.337 0.020
ZOL C19 N15 single 1.337 0.020
ZOL C16 N17 double 1.350 0.020
ZOL H16 C16 single 1.083 0.020
ZOL N17 C18 single 1.350 0.020
ZOL C18 C19 double 1.380 0.020
ZOL H18 C18 single 1.083 0.020
ZOL H19 C19 single 1.083 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
ZOL O12 P9 O10 109.500 3.000
ZOL O12 P9 O11 109.500 3.000
ZOL O12 P9 C8 109.500 3.000
ZOL O10 P9 O11 109.500 3.000
ZOL O10 P9 C8 109.500 3.000
ZOL O11 P9 C8 109.500 3.000
ZOL P9 O10 H10 120.000 3.000
ZOL P9 O11 H11 120.000 3.000
ZOL P9 C8 O13 109.500 3.000
ZOL P9 C8 P14 109.500 3.000
ZOL P9 C8 C7 109.500 3.000
ZOL O13 C8 P14 109.500 3.000
ZOL O13 C8 C7 109.470 3.000
ZOL P14 C8 C7 109.500 3.000
ZOL C8 O13 H13 109.470 3.000
ZOL C8 P14 O15 109.500 3.000
ZOL C8 P14 O16 109.500 3.000
ZOL C8 P14 O17 109.500 3.000
ZOL O15 P14 O16 109.500 3.000
ZOL O15 P14 O17 109.500 3.000
ZOL O16 P14 O17 109.500 3.000
ZOL P14 O16 H1 120.000 3.000
ZOL P14 O17 H17 120.000 3.000
ZOL C8 C7 H71 109.470 3.000
ZOL C8 C7 H72 109.470 3.000
ZOL C8 C7 N15 109.500 3.000
ZOL H71 C7 H72 107.900 3.000
ZOL H71 C7 N15 109.500 3.000
ZOL H72 C7 N15 109.500 3.000
ZOL C7 N15 C19 126.000 3.000
ZOL C7 N15 C16 126.000 3.000
ZOL C19 N15 C16 108.000 3.000
ZOL N15 C19 H19 126.000 3.000
ZOL N15 C19 C18 108.000 3.000
ZOL H19 C19 C18 126.000 3.000
ZOL C19 C18 H18 126.000 3.000
ZOL C19 C18 N17 108.000 3.000
ZOL H18 C18 N17 126.000 3.000
ZOL C18 N17 C16 108.000 3.000
ZOL N17 C16 H16 126.000 3.000
ZOL N17 C16 N15 108.000 3.000
ZOL H16 C16 N15 126.000 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
ZOL var_1 O12 P9 O10 H10 -179.990 20.000 1
ZOL var_2 O12 P9 O11 H11 60.027 20.000 1
ZOL var_3 O12 P9 C8 C7 -179.966 20.000 1
ZOL var_4 P9 C8 O13 H13 -60.000 20.000 1
ZOL var_5 P9 C8 P14 O17 172.801 20.000 1
ZOL var_6 C8 P14 O16 H1 179.996 20.000 1
ZOL var_7 C8 P14 O17 H17 -63.993 20.000 1
ZOL var_8 P9 C8 C7 N15 -62.969 20.000 1
ZOL var_9 C8 C7 N15 C19 90.596 20.000 1
ZOL CONST_1 C7 N15 C16 N17 180.000 0.000 0
ZOL CONST_2 C7 N15 C19 C18 180.000 0.000 0
ZOL CONST_3 N15 C19 C18 N17 0.000 0.000 0
ZOL CONST_4 C19 C18 N17 C16 0.000 0.000 0
ZOL CONST_5 C18 N17 C16 N15 0.000 0.000 0
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
ZOL chir_01 C8 P14 P9 O13 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
ZOL plan-1 N15 0.020
ZOL plan-1 C7 0.020
ZOL plan-1 C16 0.020
ZOL plan-1 C19 0.020
ZOL plan-1 N17 0.020
ZOL plan-1 C18 0.020
ZOL plan-1 H16 0.020
ZOL plan-1 H18 0.020
ZOL plan-1 H19 0.020
# ------------------------------------------------------
|
