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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
XBT XBT '2-[(1R)-1-methylpropyl]-4,5-dihydro-' non-polymer 22 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XBT
#
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
XBT C9 C CH3 0.000 0.000 0.000 0.000
XBT H9 H H 0.000 0.405 -0.774 0.599
XBT H9A H H 0.000 0.543 0.063 -0.908
XBT H9B H H 0.000 0.073 0.921 0.519
XBT C6 C CH1 0.000 -1.470 -0.302 -0.302
XBT H6 H H 0.000 -1.545 -1.257 -0.839
XBT C7 C CH2 0.000 -2.052 0.818 -1.167
XBT H7 H H 0.000 -1.897 1.779 -0.672
XBT H7A H H 0.000 -3.122 0.651 -1.308
XBT C8 C CH3 0.000 -1.352 0.826 -2.528
XBT H8B H H 0.000 -0.313 0.990 -2.394
XBT H8A H H 0.000 -1.500 -0.106 -3.011
XBT H8 H H 0.000 -1.754 1.600 -3.131
XBT C2 C C 0.000 -2.240 -0.389 0.991
XBT N3 N N 0.000 -2.888 0.571 1.522
XBT C4 C CH2 0.000 -3.592 0.369 2.768
XBT H4 H H 0.000 -4.652 0.578 2.608
XBT H12 H H 0.000 -3.193 1.064 3.510
XBT C5 C CH2 0.000 -3.424 -1.074 3.272
XBT H13 H H 0.000 -4.374 -1.609 3.336
XBT H5 H H 0.000 -2.915 -1.123 4.237
XBT S1 S S2 0.000 -2.377 -1.840 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
XBT C9 n/a C6 START
XBT H9 C9 . .
XBT H9A C9 . .
XBT H9B C9 . .
XBT C6 C9 C2 .
XBT H6 C6 . .
XBT C7 C6 C8 .
XBT H7 C7 . .
XBT H7A C7 . .
XBT C8 C7 H8 .
XBT H8B C8 . .
XBT H8A C8 . .
XBT H8 C8 . .
XBT C2 C6 N3 .
XBT N3 C2 C4 .
XBT C4 N3 C5 .
XBT H4 C4 . .
XBT H12 C4 . .
XBT C5 C4 S1 .
XBT H13 C5 . .
XBT H5 C5 . .
XBT S1 C5 . END
XBT 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
XBT S1 C2 single 1.665 0.020
XBT S1 C5 single 1.762 0.020
XBT N3 C2 double 1.260 0.020
XBT C2 C6 single 1.500 0.020
XBT C4 N3 single 1.455 0.020
XBT C5 C4 single 1.524 0.020
XBT H4 C4 single 1.092 0.020
XBT H5 C5 single 1.092 0.020
XBT C7 C6 single 1.524 0.020
XBT C6 C9 single 1.524 0.020
XBT H6 C6 single 1.099 0.020
XBT C8 C7 single 1.513 0.020
XBT H7 C7 single 1.092 0.020
XBT H7A C7 single 1.092 0.020
XBT H8 C8 single 1.059 0.020
XBT H8A C8 single 1.059 0.020
XBT H8B C8 single 1.059 0.020
XBT H9 C9 single 1.059 0.020
XBT H9A C9 single 1.059 0.020
XBT H9B C9 single 1.059 0.020
XBT H12 C4 single 1.092 0.020
XBT 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
XBT H9 C9 H9A 109.470 3.000
XBT H9 C9 H9B 109.470 3.000
XBT H9A C9 H9B 109.470 3.000
XBT H9 C9 C6 109.470 3.000
XBT H9A C9 C6 109.470 3.000
XBT H9B C9 C6 109.470 3.000
XBT C9 C6 H6 108.340 3.000
XBT C9 C6 C7 111.000 3.000
XBT C9 C6 C2 109.470 3.000
XBT H6 C6 C7 108.340 3.000
XBT H6 C6 C2 108.810 3.000
XBT C7 C6 C2 109.470 3.000
XBT C6 C7 H7 109.470 3.000
XBT C6 C7 H7A 109.470 3.000
XBT C6 C7 C8 111.000 3.000
XBT H7 C7 H7A 107.900 3.000
XBT H7 C7 C8 109.470 3.000
XBT H7A C7 C8 109.470 3.000
XBT C7 C8 H8B 109.470 3.000
XBT C7 C8 H8A 109.470 3.000
XBT C7 C8 H8 109.470 3.000
XBT H8B C8 H8A 109.470 3.000
XBT H8B C8 H8 109.470 3.000
XBT H8A C8 H8 109.470 3.000
XBT C6 C2 N3 116.500 3.000
XBT C6 C2 S1 120.000 3.000
XBT N3 C2 S1 120.000 3.000
XBT C2 N3 C4 127.000 3.000
XBT N3 C4 H4 109.470 3.000
XBT N3 C4 H12 109.470 3.000
XBT N3 C4 C5 105.000 3.000
XBT H4 C4 H12 107.900 3.000
XBT H4 C4 C5 109.470 3.000
XBT H12 C4 C5 109.470 3.000
XBT C4 C5 H13 109.470 3.000
XBT C4 C5 H5 109.470 3.000
XBT C4 C5 S1 109.500 3.000
XBT H13 C5 H5 107.900 3.000
XBT H13 C5 S1 109.500 3.000
XBT H5 C5 S1 109.500 3.000
XBT C5 S1 C2 95.587 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
XBT var_1 H9B C9 C6 C2 -59.936 20.000 3
XBT var_2 C9 C6 C7 C8 65.040 20.000 3
XBT var_3 C6 C7 C8 H8 179.942 20.000 3
XBT var_4 C9 C6 C2 N3 94.980 20.000 3
XBT CONST_1 C6 C2 N3 C4 180.000 0.000 0
XBT var_5 C2 N3 C4 C5 0.000 20.000 1
XBT var_6 N3 C4 C5 S1 0.000 20.000 3
XBT var_7 C4 C5 S1 C2 0.000 20.000 1
XBT 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
XBT chir_01 C6 C2 C7 C9 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
XBT plan-1 C2 0.020
XBT plan-1 S1 0.020
XBT plan-1 N3 0.020
XBT plan-1 C6 0.020
XBT plan-2 N3 0.020
XBT plan-2 C2 0.020
XBT plan-2 C4 0.020
# ------------------------------------------------------
|
