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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
CVB CVB '4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACI' non-polymer 22 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CVB
#
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
CVB OX2 O OC -0.500 0.000 0.000 0.000
CVB CX3 C C 0.000 -0.454 0.000 1.166
CVB OX1 O OC -0.500 0.328 0.000 2.142
CVB CX2 C C1 0.000 -1.902 0.000 1.388
CVB HX21 H H 0.000 -2.292 0.000 2.392
CVB CX1 C C1 0.000 -2.746 0.000 0.338
CVB HX11 H H 0.000 -2.355 0.000 -0.666
CVB CP4 C CR6 0.000 -4.201 0.000 0.561
CVB CP3 C CR16 0.000 -5.077 0.000 -0.529
CVB HC31 H H 0.000 -4.685 0.000 -1.539
CVB CP2 C CR16 0.000 -6.437 0.000 -0.318
CVB HC21 H H 0.000 -7.116 0.000 -1.162
CVB CP5 C CR16 0.000 -4.708 0.000 1.864
CVB HC51 H H 0.000 -4.032 -0.003 2.709
CVB CP6 C CR16 0.000 -6.070 0.004 2.070
CVB HC61 H H 0.000 -6.465 0.010 3.079
CVB CP1 C CR6 0.000 -6.941 0.000 0.983
CVB B B B 0.000 -8.494 0.000 1.220
CVB OB2 O OH1 0.000 -9.382 0.000 0.113
CVB HO21 H H 0.000 -10.315 0.000 0.288
CVB OB1 O OH1 0.000 -9.009 -0.001 2.543
CVB HO11 H H 0.000 -9.952 -0.001 2.656
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
CVB OX2 n/a CX3 START
CVB CX3 OX2 CX2 .
CVB OX1 CX3 . .
CVB CX2 CX3 CX1 .
CVB HX21 CX2 . .
CVB CX1 CX2 CP4 .
CVB HX11 CX1 . .
CVB CP4 CX1 CP5 .
CVB CP3 CP4 CP2 .
CVB HC31 CP3 . .
CVB CP2 CP3 HC21 .
CVB HC21 CP2 . .
CVB CP5 CP4 CP6 .
CVB HC51 CP5 . .
CVB CP6 CP5 CP1 .
CVB HC61 CP6 . .
CVB CP1 CP6 B .
CVB B CP1 OB1 .
CVB OB2 B HO21 .
CVB HO21 OB2 . .
CVB OB1 B HO11 .
CVB HO11 OB1 . END
CVB 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
CVB OB1 B single 1.535 0.020
CVB OB2 B single 1.535 0.020
CVB B CP1 single 1.560 0.020
CVB HO11 OB1 single 0.967 0.020
CVB HO21 OB2 single 0.967 0.020
CVB CP1 CP2 double 1.390 0.020
CVB CP1 CP6 single 1.390 0.020
CVB CP2 CP3 single 1.390 0.020
CVB HC21 CP2 single 1.083 0.020
CVB CP3 CP4 double 1.390 0.020
CVB HC31 CP3 single 1.083 0.020
CVB CP4 CX1 single 1.480 0.020
CVB CP5 CP4 single 1.390 0.020
CVB CX1 CX2 double 1.330 0.020
CVB HX11 CX1 single 1.077 0.020
CVB CX2 CX3 single 1.475 0.020
CVB HX21 CX2 single 1.077 0.020
CVB OX1 CX3 deloc 1.250 0.020
CVB CX3 OX2 deloc 1.250 0.020
CVB CP6 CP5 double 1.390 0.020
CVB HC51 CP5 single 1.083 0.020
CVB 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
CVB OX2 CX3 OX1 123.000 3.000
CVB OX2 CX3 CX2 120.000 3.000
CVB OX1 CX3 CX2 120.000 3.000
CVB CX3 CX2 HX21 120.000 3.000
CVB CX3 CX2 CX1 120.000 3.000
CVB HX21 CX2 CX1 120.000 3.000
CVB CX2 CX1 HX11 120.000 3.000
CVB CX2 CX1 CP4 120.000 3.000
CVB HX11 CX1 CP4 120.000 3.000
CVB CX1 CP4 CP3 120.000 3.000
CVB CX1 CP4 CP5 120.000 3.000
CVB CP3 CP4 CP5 120.000 3.000
CVB CP4 CP3 HC31 120.000 3.000
CVB CP4 CP3 CP2 120.000 3.000
CVB HC31 CP3 CP2 120.000 3.000
CVB CP3 CP2 HC21 120.000 3.000
CVB CP3 CP2 CP1 120.000 3.000
CVB HC21 CP2 CP1 120.000 3.000
CVB CP4 CP5 HC51 120.000 3.000
CVB CP4 CP5 CP6 120.000 3.000
CVB HC51 CP5 CP6 120.000 3.000
CVB CP5 CP6 HC61 120.000 3.000
CVB CP5 CP6 CP1 120.000 3.000
CVB HC61 CP6 CP1 120.000 3.000
CVB CP6 CP1 B 120.000 3.000
CVB CP6 CP1 CP2 120.000 3.000
CVB B CP1 CP2 120.000 3.000
CVB CP1 B OB2 120.000 3.000
CVB CP1 B OB1 120.000 3.000
CVB OB2 B OB1 120.000 3.000
CVB B OB2 HO21 120.000 3.000
CVB 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
CVB var_1 OX2 CX3 CX2 CX1 0.000 20.000 1
CVB CONST_1 CX3 CX2 CX1 CP4 180.000 0.000 0
CVB var_2 CX2 CX1 CP4 CP5 0.000 20.000 1
CVB CONST_2 CX1 CP4 CP3 CP2 180.000 0.000 0
CVB CONST_3 CP4 CP3 CP2 CP1 0.000 0.000 0
CVB CONST_4 CX1 CP4 CP5 CP6 180.000 0.000 0
CVB CONST_5 CP4 CP5 CP6 CP1 0.000 0.000 0
CVB CONST_6 CP5 CP6 CP1 B 180.000 0.000 0
CVB CONST_7 CP6 CP1 CP2 CP3 0.000 0.000 0
CVB var_3 CP6 CP1 B OB1 -0.236 20.000 1
CVB var_4 CP1 B OB2 HO21 180.000 20.000 1
CVB var_5 CP1 B OB1 HO11 -179.989 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
CVB plan-1 CP1 0.020
CVB plan-1 B 0.020
CVB plan-1 CP2 0.020
CVB plan-1 CP6 0.020
CVB plan-1 CP3 0.020
CVB plan-1 CP4 0.020
CVB plan-1 CP5 0.020
CVB plan-1 HC21 0.020
CVB plan-1 HC31 0.020
CVB plan-1 CX1 0.020
CVB plan-1 HC51 0.020
CVB plan-1 HC61 0.020
CVB plan-1 HX11 0.020
CVB plan-2 CX1 0.020
CVB plan-2 CP4 0.020
CVB plan-2 CX2 0.020
CVB plan-2 HX11 0.020
CVB plan-2 CX3 0.020
CVB plan-2 HX21 0.020
CVB plan-3 CX3 0.020
CVB plan-3 CX2 0.020
CVB plan-3 OX1 0.020
CVB plan-3 OX2 0.020
CVB plan-3 HX21 0.020
# ------------------------------------------------------
|
