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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
CLD CLD 'D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORON' peptide 41 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLD
#
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
CLD N N NH2 0.000 0.000 0.000 0.000
CLD HN1 H H 0.000 0.717 -0.603 -0.386
CLD HN2 H H 0.000 -0.389 0.740 -0.573
CLD CA C CH1 0.000 -0.470 -0.195 1.378
CLD HA H H 0.000 -0.201 0.681 1.984
CLD CB C CH2 0.000 -1.990 -0.369 1.377
CLD HB2 H H 0.000 -2.329 -0.603 2.389
CLD HB3 H H 0.000 -2.263 -1.185 0.705
CLD OB3 O O2 0.000 -2.608 0.841 0.934
CLD B B B -1.000 -3.959 0.626 0.956
CLD OB1 O OH1 0.000 -4.351 0.318 2.228
CLD HOB1 H H 0.000 -4.124 0.929 2.908
CLD OB2 O OH1 0.000 -4.267 -0.410 0.120
CLD HOB2 H H 0.000 -4.042 -0.311 -0.789
CLD C8 C CH1 0.000 -4.715 1.946 0.469
CLD H8 H H 0.000 -4.561 2.080 -0.610
CLD N9 N NH1 0.000 -4.182 3.106 1.187
CLD HN9 H H 0.000 -4.446 3.270 2.148
CLD C10 C C 0.000 -3.339 3.955 0.566
CLD C11 C CH3 0.000 -2.882 5.210 1.264
CLD H113 H H 0.000 -3.722 5.812 1.498
CLD H112 H H 0.000 -2.373 4.954 2.158
CLD H111 H H 0.000 -2.228 5.751 0.630
CLD O10 O O 0.000 -2.948 3.707 -0.555
CLD C7 C CH2 0.000 -6.211 1.811 0.758
CLD H71 H H 0.000 -6.729 2.714 0.427
CLD H72 H H 0.000 -6.364 1.679 1.831
CLD C1 C CR6 0.000 -6.759 0.617 0.020
CLD C6 C CR16 0.000 -7.260 0.766 -1.260
CLD H6 H H 0.000 -7.262 1.742 -1.730
CLD C5 C CR16 0.000 -7.759 -0.329 -1.941
CLD H5 H H 0.000 -8.143 -0.214 -2.946
CLD C4 C CR6 0.000 -7.765 -1.574 -1.335
CLD CL4 CL CL 0.000 -8.397 -2.949 -2.186
CLD C3 C CR16 0.000 -7.269 -1.721 -0.053
CLD H3 H H 0.000 -7.275 -2.695 0.422
CLD C2 C CR16 0.000 -6.766 -0.626 0.624
CLD HC2 H H 0.000 -6.377 -0.741 1.629
CLD C C C 0.000 0.176 -1.426 1.959
CLD O O OC -0.500 0.664 -2.294 1.202
CLD OXT O OC -0.500 0.225 -1.580 3.200
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
CLD N n/a CA START
CLD HN1 N . .
CLD HN2 N . .
CLD CA N C .
CLD HA CA . .
CLD CB CA OB3 .
CLD HB2 CB . .
CLD HB3 CB . .
CLD OB3 CB B .
CLD B OB3 C8 .
CLD OB1 B HOB1 .
CLD HOB1 OB1 . .
CLD OB2 B HOB2 .
CLD HOB2 OB2 . .
CLD C8 B C7 .
CLD H8 C8 . .
CLD N9 C8 C10 .
CLD HN9 N9 . .
CLD C10 N9 O10 .
CLD C11 C10 H111 .
CLD H113 C11 . .
CLD H112 C11 . .
CLD H111 C11 . .
CLD O10 C10 . .
CLD C7 C8 C1 .
CLD H71 C7 . .
CLD H72 C7 . .
CLD C1 C7 C6 .
CLD C6 C1 C5 .
CLD H6 C6 . .
CLD C5 C6 C4 .
CLD H5 C5 . .
CLD C4 C5 C3 .
CLD CL4 C4 . .
CLD C3 C4 C2 .
CLD H3 C3 . .
CLD C2 C3 HC2 .
CLD HC2 C2 . .
CLD C CA . END
CLD O C . .
CLD OXT C . .
CLD 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
CLD CA N single 1.450 0.020
CLD CB CA single 1.524 0.020
CLD C CA single 1.500 0.020
CLD HA CA single 1.099 0.020
CLD OB3 CB single 1.426 0.020
CLD HB2 CB single 1.092 0.020
CLD HB3 CB single 1.092 0.020
CLD B OB3 single 1.434 0.020
CLD O C deloc 1.250 0.020
CLD OXT C deloc 1.250 0.020
CLD N9 C8 single 1.450 0.020
CLD C10 N9 single 1.330 0.020
CLD C7 C8 single 1.524 0.020
CLD C8 B single 1.600 0.020
CLD H8 C8 single 1.099 0.020
CLD C1 C7 single 1.511 0.020
CLD H71 C7 single 1.092 0.020
CLD H72 C7 single 1.092 0.020
CLD C1 C2 double 1.390 0.020
CLD C6 C1 single 1.390 0.020
CLD C2 C3 single 1.390 0.020
CLD HC2 C2 single 1.083 0.020
CLD C3 C4 double 1.390 0.020
CLD H3 C3 single 1.083 0.020
CLD C5 C6 double 1.390 0.020
CLD H6 C6 single 1.083 0.020
CLD C4 C5 single 1.390 0.020
CLD H5 C5 single 1.083 0.020
CLD CL4 C4 single 1.795 0.020
CLD OB1 B single 1.535 0.020
CLD HOB1 OB1 single 0.967 0.020
CLD OB2 B single 1.535 0.020
CLD HOB2 OB2 single 0.967 0.020
CLD O10 C10 double 1.220 0.020
CLD C11 C10 single 1.500 0.020
CLD H111 C11 single 1.059 0.020
CLD H112 C11 single 1.059 0.020
CLD H113 C11 single 1.059 0.020
CLD HN1 N single 1.010 0.020
CLD HN2 N single 1.010 0.020
CLD 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
CLD HN1 N HN2 120.000 3.000
CLD HN1 N CA 120.000 3.000
CLD HN2 N CA 120.000 3.000
CLD N CA HA 109.470 3.000
CLD N CA CB 109.470 3.000
CLD N CA C 109.470 3.000
CLD HA CA CB 108.340 3.000
CLD HA CA C 108.810 3.000
CLD CB CA C 109.470 3.000
CLD CA CB HB2 109.470 3.000
CLD CA CB HB3 109.470 3.000
CLD CA CB OB3 109.470 3.000
CLD HB2 CB HB3 107.900 3.000
CLD HB2 CB OB3 109.470 3.000
CLD HB3 CB OB3 109.470 3.000
CLD CB OB3 B 120.000 3.000
CLD OB3 B OB1 120.000 3.000
CLD OB3 B OB2 120.000 3.000
CLD OB3 B C8 120.000 3.000
CLD OB1 B OB2 120.000 3.000
CLD OB1 B C8 120.000 3.000
CLD OB2 B C8 120.000 3.000
CLD B OB1 HOB1 120.000 3.000
CLD B OB2 HOB2 120.000 3.000
CLD B C8 H8 109.470 3.000
CLD B C8 N9 109.500 3.000
CLD B C8 C7 109.470 3.000
CLD H8 C8 N9 108.550 3.000
CLD H8 C8 C7 108.340 3.000
CLD N9 C8 C7 110.000 3.000
CLD C8 N9 HN9 118.500 3.000
CLD C8 N9 C10 121.500 3.000
CLD HN9 N9 C10 120.000 3.000
CLD N9 C10 C11 116.500 3.000
CLD N9 C10 O10 123.000 3.000
CLD C11 C10 O10 123.000 3.000
CLD C10 C11 H113 109.470 3.000
CLD C10 C11 H112 109.470 3.000
CLD C10 C11 H111 109.470 3.000
CLD H113 C11 H112 109.470 3.000
CLD H113 C11 H111 109.470 3.000
CLD H112 C11 H111 109.470 3.000
CLD C8 C7 H71 109.470 3.000
CLD C8 C7 H72 109.470 3.000
CLD C8 C7 C1 109.470 3.000
CLD H71 C7 H72 107.900 3.000
CLD H71 C7 C1 109.470 3.000
CLD H72 C7 C1 109.470 3.000
CLD C7 C1 C6 120.000 3.000
CLD C7 C1 C2 120.000 3.000
CLD C6 C1 C2 120.000 3.000
CLD C1 C6 H6 120.000 3.000
CLD C1 C6 C5 120.000 3.000
CLD H6 C6 C5 120.000 3.000
CLD C6 C5 H5 120.000 3.000
CLD C6 C5 C4 120.000 3.000
CLD H5 C5 C4 120.000 3.000
CLD C5 C4 CL4 120.000 3.000
CLD C5 C4 C3 120.000 3.000
CLD CL4 C4 C3 120.000 3.000
CLD C4 C3 H3 120.000 3.000
CLD C4 C3 C2 120.000 3.000
CLD H3 C3 C2 120.000 3.000
CLD C3 C2 HC2 120.000 3.000
CLD C3 C2 C1 120.000 3.000
CLD HC2 C2 C1 120.000 3.000
CLD CA C O 118.500 3.000
CLD CA C OXT 118.500 3.000
CLD 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
CLD var_1 HN2 N CA C 175.000 20.000 1
CLD var_2 N CA CB OB3 -64.965 20.000 3
CLD var_3 CA CB OB3 B -179.978 20.000 1
CLD var_4 CB OB3 B C8 179.993 20.000 1
CLD var_5 OB3 B OB1 HOB1 54.963 20.000 1
CLD var_6 OB3 B OB2 HOB2 -59.956 20.000 1
CLD var_7 OB3 B C8 C7 -168.644 20.000 1
CLD var_8 B C8 N9 C10 104.042 20.000 3
CLD CONST_1 C8 N9 C10 O10 0.000 0.000 0
CLD var_9 N9 C10 C11 H111 179.968 20.000 1
CLD var_10 B C8 C7 C1 -60.015 20.000 3
CLD var_11 C8 C7 C1 C6 -90.283 20.000 2
CLD CONST_2 C7 C1 C2 C3 180.000 0.000 0
CLD CONST_3 C7 C1 C6 C5 180.000 0.000 0
CLD CONST_4 C1 C6 C5 C4 0.000 0.000 0
CLD CONST_5 C6 C5 C4 C3 0.000 0.000 0
CLD CONST_6 C5 C4 C3 C2 0.000 0.000 0
CLD 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
CLD chir_01 CA N CB C negativ
CLD chir_02 C8 N9 C7 B positiv
CLD 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
CLD plan-1 N 0.020
CLD plan-1 CA 0.020
CLD plan-1 HN1 0.020
CLD plan-1 HN2 0.020
CLD plan-2 C 0.020
CLD plan-2 CA 0.020
CLD plan-2 O 0.020
CLD plan-2 OXT 0.020
CLD plan-3 N9 0.020
CLD plan-3 C8 0.020
CLD plan-3 C10 0.020
CLD plan-3 HN9 0.020
CLD plan-4 C1 0.020
CLD plan-4 C7 0.020
CLD plan-4 C2 0.020
CLD plan-4 C6 0.020
CLD plan-4 C3 0.020
CLD plan-4 C5 0.020
CLD plan-4 C4 0.020
CLD plan-4 HC2 0.020
CLD plan-4 H3 0.020
CLD plan-4 H6 0.020
CLD plan-4 H5 0.020
CLD plan-4 CL4 0.020
CLD plan-5 C10 0.020
CLD plan-5 N9 0.020
CLD plan-5 O10 0.020
CLD plan-5 C11 0.020
CLD plan-5 HN9 0.020
# ------------------------------------------------------
|
