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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
NPB NPB '3-NITROPHENYLBORONIC ACID ' non-polymer 18 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NPB
#
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
NPB O2 O O -1.000 0.000 0.000 0.000
NPB NT N N 1.000 -0.924 -0.794 0.000
NPB O1 O O 0.000 -0.697 -1.990 -0.001
NPB CP3 C CR6 0.000 -2.320 -0.305 0.000
NPB CP2 C CR16 0.000 -2.575 1.052 -0.005
NPB HC21 H H 0.000 -1.754 1.758 -0.015
NPB CP4 C CR16 0.000 -3.368 -1.208 0.000
NPB HC41 H H 0.000 -3.164 -2.272 -0.001
NPB CP5 C CR16 0.000 -4.677 -0.757 0.001
NPB HC51 H H 0.000 -5.493 -1.469 0.000
NPB CP6 C CR16 0.000 -4.943 0.597 0.002
NPB HC61 H H 0.000 -5.968 0.948 0.005
NPB CP1 C CR6 0.000 -3.891 1.511 0.001
NPB B B B 0.000 -4.187 3.053 0.003
NPB OB2 O OH1 0.000 -3.114 3.982 0.002
NPB HO21 H H 0.000 -3.325 4.908 0.004
NPB OB1 O OH1 0.000 -5.529 3.518 0.004
NPB HO11 H H 0.000 -5.678 4.456 0.005
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
NPB O2 n/a NT START
NPB NT O2 CP3 .
NPB O1 NT . .
NPB CP3 NT CP4 .
NPB CP2 CP3 HC21 .
NPB HC21 CP2 . .
NPB CP4 CP3 CP5 .
NPB HC41 CP4 . .
NPB CP5 CP4 CP6 .
NPB HC51 CP5 . .
NPB CP6 CP5 CP1 .
NPB HC61 CP6 . .
NPB CP1 CP6 B .
NPB B CP1 OB1 .
NPB OB2 B HO21 .
NPB HO21 OB2 . .
NPB OB1 B HO11 .
NPB HO11 OB1 . END
NPB CP1 CP2 . 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
NPB OB1 B single 1.535 0.020
NPB OB2 B single 1.535 0.020
NPB B CP1 single 1.560 0.020
NPB HO11 OB1 single 0.967 0.020
NPB HO21 OB2 single 0.967 0.020
NPB CP1 CP2 double 1.390 0.020
NPB CP1 CP6 single 1.390 0.020
NPB CP2 CP3 single 1.390 0.020
NPB HC21 CP2 single 1.083 0.020
NPB CP3 NT single 1.400 0.020
NPB CP4 CP3 double 1.390 0.020
NPB O1 NT double 1.220 0.020
NPB NT O2 single 1.400 0.020
NPB CP5 CP4 single 1.390 0.020
NPB HC41 CP4 single 1.083 0.020
NPB CP6 CP5 double 1.390 0.020
NPB HC51 CP5 single 1.083 0.020
NPB HC61 CP6 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
NPB O2 NT O1 120.000 3.000
NPB O2 NT CP3 120.000 3.000
NPB O1 NT CP3 120.000 3.000
NPB NT CP3 CP2 120.000 3.000
NPB NT CP3 CP4 120.000 3.000
NPB CP2 CP3 CP4 120.000 3.000
NPB CP3 CP2 HC21 120.000 3.000
NPB CP3 CP2 CP1 120.000 3.000
NPB HC21 CP2 CP1 120.000 3.000
NPB CP3 CP4 HC41 120.000 3.000
NPB CP3 CP4 CP5 120.000 3.000
NPB HC41 CP4 CP5 120.000 3.000
NPB CP4 CP5 HC51 120.000 3.000
NPB CP4 CP5 CP6 120.000 3.000
NPB HC51 CP5 CP6 120.000 3.000
NPB CP5 CP6 HC61 120.000 3.000
NPB CP5 CP6 CP1 120.000 3.000
NPB HC61 CP6 CP1 120.000 3.000
NPB CP6 CP1 B 120.000 3.000
NPB CP6 CP1 CP2 120.000 3.000
NPB B CP1 CP2 120.000 3.000
NPB CP1 B OB2 120.000 3.000
NPB CP1 B OB1 120.000 3.000
NPB OB2 B OB1 120.000 3.000
NPB B OB2 HO21 120.000 3.000
NPB B OB1 HO11 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
NPB var_1 O2 NT CP3 CP4 180.000 20.000 1
NPB CONST_1 NT CP3 CP2 CP1 180.000 0.000 0
NPB CONST_2 NT CP3 CP4 CP5 180.000 0.000 0
NPB CONST_3 CP3 CP4 CP5 CP6 0.000 0.000 0
NPB CONST_4 CP4 CP5 CP6 CP1 0.000 0.000 0
NPB CONST_5 CP5 CP6 CP1 B 180.000 0.000 0
NPB CONST_6 CP6 CP1 CP2 CP3 0.000 0.000 0
NPB var_2 CP6 CP1 B OB1 -0.090 20.000 1
NPB var_3 CP1 B OB2 HO21 -179.991 20.000 1
NPB var_4 CP1 B OB1 HO11 -179.958 20.000 1
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
NPB plan-1 CP1 0.020
NPB plan-1 B 0.020
NPB plan-1 CP2 0.020
NPB plan-1 CP6 0.020
NPB plan-1 CP3 0.020
NPB plan-1 CP4 0.020
NPB plan-1 CP5 0.020
NPB plan-1 HC21 0.020
NPB plan-1 NT 0.020
NPB plan-1 HC41 0.020
NPB plan-1 HC51 0.020
NPB plan-1 HC61 0.020
NPB plan-2 NT 0.020
NPB plan-2 CP3 0.020
NPB plan-2 O1 0.020
NPB plan-2 O2 0.020
# ------------------------------------------------------
|
