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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
CLB CLB 'D-PARA-CHLOROPHENYL-1-ACETAMIDOBORON' peptide 41 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLB
#
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
CLB N N NH2 0.000 0.000 0.000 0.000
CLB HN1 H H 0.000 0.876 -0.309 -0.405
CLB HN2 H H 0.000 -0.244 0.983 -0.036
CLB CA C CH1 0.000 -0.906 -0.967 0.633
CLB HA H H 0.000 -0.983 -0.747 1.708
CLB CB C CH2 0.000 -2.292 -0.865 -0.008
CLB HB2 H H 0.000 -2.940 -1.643 0.401
CLB HB3 H H 0.000 -2.203 -0.997 -1.088
CLB OB3 O O2 0.000 -2.853 0.419 0.272
CLB B B B -1.000 -4.083 0.452 -0.324
CLB OB1 O OH1 0.000 -4.866 -0.543 0.193
CLB HOB1 H H 0.000 -5.034 -0.522 1.120
CLB OB2 O OH1 0.000 -3.941 0.268 -1.671
CLB HOB2 H H 0.000 -3.474 0.932 -2.149
CLB C8 C CH1 0.000 -4.770 1.867 -0.048
CLB H8 H H 0.000 -5.063 1.932 1.009
CLB N9 N NH1 0.000 -3.823 2.939 -0.359
CLB HN9 H H 0.000 -3.620 3.170 -1.321
CLB C10 C C 0.000 -3.221 3.617 0.637
CLB C11 C CH3 0.000 -2.160 4.640 0.320
CLB H113 H H 0.000 -1.358 4.173 -0.191
CLB H112 H H 0.000 -2.573 5.400 -0.292
CLB H111 H H 0.000 -1.802 5.070 1.220
CLB O10 O O 0.000 -3.531 3.404 1.790
CLB C7 C CH2 0.000 -6.012 2.010 -0.931
CLB H71 H H 0.000 -5.720 1.946 -1.981
CLB H72 H H 0.000 -6.481 2.979 -0.743
CLB C1 C CR6 0.000 -6.987 0.907 -0.610
CLB C6 C CR16 0.000 -6.927 -0.290 -1.299
CLB H6 H H 0.000 -6.182 -0.433 -2.071
CLB C5 C CR16 0.000 -7.818 -1.305 -1.001
CLB H5 H H 0.000 -7.765 -2.246 -1.534
CLB C4 C CR6 0.000 -8.777 -1.118 -0.022
CLB CL4 CL CL 0.000 -9.900 -2.388 0.347
CLB C3 C CR16 0.000 -8.840 0.083 0.664
CLB H3 H H 0.000 -9.591 0.230 1.431
CLB C2 C CR16 0.000 -7.945 1.095 0.370
CLB HC2 H H 0.000 -7.995 2.034 0.906
CLB C C C 0.000 -0.366 -2.360 0.442
CLB O O OC -0.500 0.464 -2.591 -0.465
CLB OXT O OC -0.500 -0.748 -3.287 1.191
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
CLB N n/a CA START
CLB HN1 N . .
CLB HN2 N . .
CLB CA N C .
CLB HA CA . .
CLB CB CA OB3 .
CLB HB2 CB . .
CLB HB3 CB . .
CLB OB3 CB B .
CLB B OB3 C8 .
CLB OB1 B HOB1 .
CLB HOB1 OB1 . .
CLB OB2 B HOB2 .
CLB HOB2 OB2 . .
CLB C8 B C7 .
CLB H8 C8 . .
CLB N9 C8 C10 .
CLB HN9 N9 . .
CLB C10 N9 O10 .
CLB C11 C10 H111 .
CLB H113 C11 . .
CLB H112 C11 . .
CLB H111 C11 . .
CLB O10 C10 . .
CLB C7 C8 C1 .
CLB H71 C7 . .
CLB H72 C7 . .
CLB C1 C7 C6 .
CLB C6 C1 C5 .
CLB H6 C6 . .
CLB C5 C6 C4 .
CLB H5 C5 . .
CLB C4 C5 C3 .
CLB CL4 C4 . .
CLB C3 C4 C2 .
CLB H3 C3 . .
CLB C2 C3 HC2 .
CLB HC2 C2 . .
CLB C CA . END
CLB O C . .
CLB OXT C . .
CLB C1 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
CLB CA N single 1.450 0.020
CLB CB CA single 1.524 0.020
CLB C CA single 1.500 0.020
CLB HA CA single 1.099 0.020
CLB OB3 CB single 1.426 0.020
CLB HB2 CB single 1.092 0.020
CLB HB3 CB single 1.092 0.020
CLB B OB3 single 1.434 0.020
CLB O C deloc 1.250 0.020
CLB OXT C deloc 1.250 0.020
CLB N9 C8 single 1.450 0.020
CLB C10 N9 single 1.330 0.020
CLB C7 C8 single 1.524 0.020
CLB C8 B single 1.600 0.020
CLB H8 C8 single 1.099 0.020
CLB C1 C7 single 1.511 0.020
CLB H71 C7 single 1.092 0.020
CLB H72 C7 single 1.092 0.020
CLB C1 C2 double 1.390 0.020
CLB C6 C1 single 1.390 0.020
CLB C2 C3 single 1.390 0.020
CLB HC2 C2 single 1.083 0.020
CLB C3 C4 double 1.390 0.020
CLB H3 C3 single 1.083 0.020
CLB C5 C6 double 1.390 0.020
CLB H6 C6 single 1.083 0.020
CLB C4 C5 single 1.390 0.020
CLB H5 C5 single 1.083 0.020
CLB CL4 C4 single 1.795 0.020
CLB OB1 B single 1.535 0.020
CLB HOB1 OB1 single 0.967 0.020
CLB OB2 B single 1.535 0.020
CLB HOB2 OB2 single 0.967 0.020
CLB O10 C10 double 1.220 0.020
CLB C11 C10 single 1.500 0.020
CLB H111 C11 single 1.059 0.020
CLB H112 C11 single 1.059 0.020
CLB H113 C11 single 1.059 0.020
CLB HN1 N single 1.010 0.020
CLB HN2 N single 1.010 0.020
CLB HN9 N9 single 1.010 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
CLB HN1 N HN2 120.000 3.000
CLB HN1 N CA 120.000 3.000
CLB HN2 N CA 120.000 3.000
CLB N CA HA 109.470 3.000
CLB N CA CB 109.470 3.000
CLB N CA C 109.470 3.000
CLB HA CA CB 108.340 3.000
CLB HA CA C 108.810 3.000
CLB CB CA C 109.470 3.000
CLB CA CB HB2 109.470 3.000
CLB CA CB HB3 109.470 3.000
CLB CA CB OB3 109.470 3.000
CLB HB2 CB HB3 107.900 3.000
CLB HB2 CB OB3 109.470 3.000
CLB HB3 CB OB3 109.470 3.000
CLB CB OB3 B 120.000 3.000
CLB OB3 B OB1 120.000 3.000
CLB OB3 B OB2 120.000 3.000
CLB OB3 B C8 120.000 3.000
CLB OB1 B OB2 120.000 3.000
CLB OB1 B C8 120.000 3.000
CLB OB2 B C8 120.000 3.000
CLB B OB1 HOB1 120.000 3.000
CLB B OB2 HOB2 120.000 3.000
CLB B C8 H8 109.470 3.000
CLB B C8 N9 109.500 3.000
CLB B C8 C7 109.470 3.000
CLB H8 C8 N9 108.550 3.000
CLB H8 C8 C7 108.340 3.000
CLB N9 C8 C7 110.000 3.000
CLB C8 N9 HN9 118.500 3.000
CLB C8 N9 C10 121.500 3.000
CLB HN9 N9 C10 120.000 3.000
CLB N9 C10 C11 116.500 3.000
CLB N9 C10 O10 123.000 3.000
CLB C11 C10 O10 123.000 3.000
CLB C10 C11 H113 109.470 3.000
CLB C10 C11 H112 109.470 3.000
CLB C10 C11 H111 109.470 3.000
CLB H113 C11 H112 109.470 3.000
CLB H113 C11 H111 109.470 3.000
CLB H112 C11 H111 109.470 3.000
CLB C8 C7 H71 109.470 3.000
CLB C8 C7 H72 109.470 3.000
CLB C8 C7 C1 109.470 3.000
CLB H71 C7 H72 107.900 3.000
CLB H71 C7 C1 109.470 3.000
CLB H72 C7 C1 109.470 3.000
CLB C7 C1 C6 120.000 3.000
CLB C7 C1 C2 120.000 3.000
CLB C6 C1 C2 120.000 3.000
CLB C1 C6 H6 120.000 3.000
CLB C1 C6 C5 120.000 3.000
CLB H6 C6 C5 120.000 3.000
CLB C6 C5 H5 120.000 3.000
CLB C6 C5 C4 120.000 3.000
CLB H5 C5 C4 120.000 3.000
CLB C5 C4 CL4 120.000 3.000
CLB C5 C4 C3 120.000 3.000
CLB CL4 C4 C3 120.000 3.000
CLB C4 C3 H3 120.000 3.000
CLB C4 C3 C2 120.000 3.000
CLB H3 C3 C2 120.000 3.000
CLB C3 C2 HC2 120.000 3.000
CLB C3 C2 C1 120.000 3.000
CLB HC2 C2 C1 120.000 3.000
CLB CA C O 118.500 3.000
CLB CA C OXT 118.500 3.000
CLB O C OXT 123.000 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
CLB var_1 HN2 N CA C 175.000 20.000 1
CLB var_2 N CA CB OB3 -64.967 20.000 3
CLB var_3 CA CB OB3 B 179.962 20.000 1
CLB var_4 CB OB3 B C8 179.951 20.000 1
CLB var_5 OB3 B OB1 HOB1 59.960 20.000 1
CLB var_6 OB3 B OB2 HOB2 -64.476 20.000 1
CLB var_7 OB3 B C8 C7 168.984 20.000 1
CLB var_8 B C8 N9 C10 -105.223 20.000 3
CLB CONST_1 C8 N9 C10 O10 0.000 0.000 0
CLB var_9 N9 C10 C11 H111 -179.995 20.000 1
CLB var_10 B C8 C7 C1 60.031 20.000 3
CLB var_11 C8 C7 C1 C6 -90.304 20.000 2
CLB CONST_2 C7 C1 C2 C3 180.000 0.000 0
CLB CONST_3 C7 C1 C6 C5 180.000 0.000 0
CLB CONST_4 C1 C6 C5 C4 0.000 0.000 0
CLB CONST_5 C6 C5 C4 C3 0.000 0.000 0
CLB CONST_6 C5 C4 C3 C2 0.000 0.000 0
CLB CONST_7 C4 C3 C2 C1 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
CLB chir_01 CA N CB C negativ
CLB chir_02 C8 N9 C7 B negativ
CLB chir_03 B OB3 C8 OB1 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
CLB plan-1 N 0.020
CLB plan-1 CA 0.020
CLB plan-1 HN1 0.020
CLB plan-1 HN2 0.020
CLB plan-2 C 0.020
CLB plan-2 CA 0.020
CLB plan-2 O 0.020
CLB plan-2 OXT 0.020
CLB plan-3 N9 0.020
CLB plan-3 C8 0.020
CLB plan-3 C10 0.020
CLB plan-3 HN9 0.020
CLB plan-4 C1 0.020
CLB plan-4 C7 0.020
CLB plan-4 C2 0.020
CLB plan-4 C6 0.020
CLB plan-4 C3 0.020
CLB plan-4 C5 0.020
CLB plan-4 C4 0.020
CLB plan-4 HC2 0.020
CLB plan-4 H3 0.020
CLB plan-4 H6 0.020
CLB plan-4 H5 0.020
CLB plan-4 CL4 0.020
CLB plan-5 C10 0.020
CLB plan-5 N9 0.020
CLB plan-5 O10 0.020
CLB plan-5 C11 0.020
CLB plan-5 HN9 0.020
# ------------------------------------------------------
|
