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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
ZBT ZBT '2-[(1S)-1-methylpropyl]-4,5-dihydro-' non-polymer 22 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZBT
#
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
ZBT C9 C CH3 0.000 0.000 0.000 0.000
ZBT H9 H H 0.000 0.543 0.062 0.908
ZBT H9A H H 0.000 0.405 -0.774 -0.599
ZBT H9B H H 0.000 0.074 0.921 -0.518
ZBT C6 C CH1 0.000 -1.469 -0.301 0.302
ZBT H6 H H 0.000 -1.544 -1.257 0.840
ZBT C7 C CH2 0.000 -2.052 0.819 1.167
ZBT H7 H H 0.000 -3.122 0.650 1.307
ZBT H7A H H 0.000 -1.898 1.779 0.671
ZBT C8 C CH3 0.000 -1.353 0.827 2.528
ZBT H8B H H 0.000 -1.502 -0.104 3.011
ZBT H8A H H 0.000 -0.314 0.991 2.394
ZBT H8 H H 0.000 -1.755 1.602 3.130
ZBT C2 C C 0.000 -2.240 -0.390 -0.991
ZBT N3 N N 0.000 -2.889 0.570 -1.521
ZBT C4 C CH2 0.000 -3.593 0.367 -2.768
ZBT H4 H H 0.000 -3.195 1.062 -3.510
ZBT H12 H H 0.000 -4.653 0.576 -2.607
ZBT C5 C CH2 0.000 -3.424 -1.076 -3.272
ZBT H13 H H 0.000 -2.916 -1.125 -4.237
ZBT H5 H H 0.000 -4.373 -1.612 -3.334
ZBT S1 S S2 0.000 -2.375 -1.841 -1.992
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
ZBT C9 n/a C6 START
ZBT H9 C9 . .
ZBT H9A C9 . .
ZBT H9B C9 . .
ZBT C6 C9 C2 .
ZBT H6 C6 . .
ZBT C7 C6 C8 .
ZBT H7 C7 . .
ZBT H7A C7 . .
ZBT C8 C7 H8 .
ZBT H8B C8 . .
ZBT H8A C8 . .
ZBT H8 C8 . .
ZBT C2 C6 N3 .
ZBT N3 C2 C4 .
ZBT C4 N3 C5 .
ZBT H4 C4 . .
ZBT H12 C4 . .
ZBT C5 C4 S1 .
ZBT H13 C5 . .
ZBT H5 C5 . .
ZBT S1 C5 . END
ZBT S1 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
ZBT S1 C2 single 1.665 0.020
ZBT S1 C5 single 1.762 0.020
ZBT N3 C2 double 1.260 0.020
ZBT C2 C6 single 1.500 0.020
ZBT C4 N3 single 1.455 0.020
ZBT C5 C4 single 1.524 0.020
ZBT H4 C4 single 1.092 0.020
ZBT H5 C5 single 1.092 0.020
ZBT C7 C6 single 1.524 0.020
ZBT C6 C9 single 1.524 0.020
ZBT H6 C6 single 1.099 0.020
ZBT C8 C7 single 1.513 0.020
ZBT H7 C7 single 1.092 0.020
ZBT H7A C7 single 1.092 0.020
ZBT H8 C8 single 1.059 0.020
ZBT H8A C8 single 1.059 0.020
ZBT H8B C8 single 1.059 0.020
ZBT H9 C9 single 1.059 0.020
ZBT H9A C9 single 1.059 0.020
ZBT H9B C9 single 1.059 0.020
ZBT H12 C4 single 1.092 0.020
ZBT H13 C5 single 1.092 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
ZBT H9 C9 H9A 109.470 3.000
ZBT H9 C9 H9B 109.470 3.000
ZBT H9A C9 H9B 109.470 3.000
ZBT H9 C9 C6 109.470 3.000
ZBT H9A C9 C6 109.470 3.000
ZBT H9B C9 C6 109.470 3.000
ZBT C9 C6 H6 108.340 3.000
ZBT C9 C6 C7 111.000 3.000
ZBT C9 C6 C2 109.470 3.000
ZBT H6 C6 C7 108.340 3.000
ZBT H6 C6 C2 108.810 3.000
ZBT C7 C6 C2 109.470 3.000
ZBT C6 C7 H7 109.470 3.000
ZBT C6 C7 H7A 109.470 3.000
ZBT C6 C7 C8 111.000 3.000
ZBT H7 C7 H7A 107.900 3.000
ZBT H7 C7 C8 109.470 3.000
ZBT H7A C7 C8 109.470 3.000
ZBT C7 C8 H8B 109.470 3.000
ZBT C7 C8 H8A 109.470 3.000
ZBT C7 C8 H8 109.470 3.000
ZBT H8B C8 H8A 109.470 3.000
ZBT H8B C8 H8 109.470 3.000
ZBT H8A C8 H8 109.470 3.000
ZBT C6 C2 N3 116.500 3.000
ZBT C6 C2 S1 120.000 3.000
ZBT N3 C2 S1 120.000 3.000
ZBT C2 N3 C4 127.000 3.000
ZBT N3 C4 H4 109.470 3.000
ZBT N3 C4 H12 109.470 3.000
ZBT N3 C4 C5 105.000 3.000
ZBT H4 C4 H12 107.900 3.000
ZBT H4 C4 C5 109.470 3.000
ZBT H12 C4 C5 109.470 3.000
ZBT C4 C5 H13 109.470 3.000
ZBT C4 C5 H5 109.470 3.000
ZBT C4 C5 S1 109.500 3.000
ZBT H13 C5 H5 107.900 3.000
ZBT H13 C5 S1 109.500 3.000
ZBT H5 C5 S1 109.500 3.000
ZBT C5 S1 C2 95.602 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
ZBT var_1 H9B C9 C6 C2 60.001 20.000 3
ZBT var_2 C9 C6 C7 C8 -65.035 20.000 3
ZBT var_3 C6 C7 C8 H8 -179.997 20.000 3
ZBT var_4 C9 C6 C2 N3 -95.030 20.000 3
ZBT CONST_1 C6 C2 N3 C4 180.000 0.000 0
ZBT var_5 C2 N3 C4 C5 0.000 20.000 1
ZBT var_6 N3 C4 C5 S1 0.000 20.000 3
ZBT var_7 C4 C5 S1 C2 0.000 20.000 1
ZBT var_8 C5 S1 C2 C6 180.000 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
ZBT chir_01 C6 C2 C7 C9 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
ZBT plan-1 C2 0.020
ZBT plan-1 S1 0.020
ZBT plan-1 N3 0.020
ZBT plan-1 C6 0.020
ZBT plan-2 N3 0.020
ZBT plan-2 C2 0.020
ZBT plan-2 C4 0.020
# ------------------------------------------------------
|
