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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
CDH CDH 'D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-I' non-polymer 45 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDH
#
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
CDH O21 O OC -0.500 0.000 0.000 0.000
CDH C20 C C 0.000 0.141 -1.226 0.208
CDH O20 O OC -0.500 0.503 -1.696 1.309
CDH C21 C CH1 0.000 -0.168 -2.015 -1.048
CDH H211 H H 0.000 0.506 -1.673 -1.845
CDH N31 N NH2 0.000 0.114 -3.425 -0.783
CDH H312 H H 0.000 0.454 -4.023 -1.525
CDH H311 H H 0.000 -0.029 -3.807 0.143
CDH C22 C CH2 0.000 -1.615 -1.810 -1.520
CDH H221 H H 0.000 -1.747 -2.424 -2.414
CDH H222 H H 0.000 -1.715 -0.756 -1.785
CDH C23 C CH2 0.000 -2.683 -2.181 -0.481
CDH H231 H H 0.000 -2.508 -1.595 0.423
CDH H232 H H 0.000 -2.588 -3.244 -0.248
CDH C24 C CH2 0.000 -4.089 -1.898 -1.010
CDH H241 H H 0.000 -4.241 -2.508 -1.903
CDH H242 H H 0.000 -4.140 -0.841 -1.279
CDH C25 C C 0.000 -5.166 -2.214 0.011
CDH O25 O O 0.000 -4.927 -2.649 1.134
CDH N30 N NH1 0.000 -6.434 -1.951 -0.486
CDH H30N H H 0.000 -6.527 -1.595 -1.427
CDH C12 C CH1 0.000 -7.626 -2.170 0.299
CDH H121 H H 0.000 -7.412 -2.994 0.993
CDH C16 C CH2 0.000 -8.002 -0.950 1.143
CDH H161 H H 0.000 -7.151 -0.729 1.790
CDH H162 H H 0.000 -8.861 -1.232 1.756
CDH S S SH1 0.000 -8.417 0.526 0.155
CDH HS H H 0.000 -9.535 0.824 0.812
CDH C13 C C 0.000 -8.749 -2.636 -0.626
CDH O18 O O 0.000 -8.634 -2.679 -1.850
CDH N29 N NH1 0.000 -9.899 -2.974 0.072
CDH H29 H H 0.000 -9.892 -2.905 1.080
CDH C30 C CH1 0.000 -11.106 -3.421 -0.582
CDH H30 H H 0.000 -10.818 -3.889 -1.534
CDH C31 C C 0.000 -11.865 -4.454 0.231
CDH O42 O OC -0.500 -11.334 -4.691 1.339
CDH O43 O OC -0.500 -12.891 -5.048 -0.170
CDH C32 C C 0.000 -11.996 -2.244 -0.899
CDH C33 C CH3 0.000 -12.560 -1.440 0.241
CDH H333 H H 0.000 -11.770 -0.965 0.764
CDH H332 H H 0.000 -13.223 -0.705 -0.137
CDH H331 H H 0.000 -13.084 -2.081 0.902
CDH C37 C C2 0.000 -12.293 -1.929 -2.171
CDH H372 H H 0.000 -12.943 -1.093 -2.392
CDH H371 H H 0.000 -11.886 -2.510 -2.989
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
CDH O21 n/a C20 START
CDH C20 O21 C21 .
CDH O20 C20 . .
CDH C21 C20 C22 .
CDH H211 C21 . .
CDH N31 C21 H311 .
CDH H312 N31 . .
CDH H311 N31 . .
CDH C22 C21 C23 .
CDH H221 C22 . .
CDH H222 C22 . .
CDH C23 C22 C24 .
CDH H231 C23 . .
CDH H232 C23 . .
CDH C24 C23 C25 .
CDH H241 C24 . .
CDH H242 C24 . .
CDH C25 C24 N30 .
CDH O25 C25 . .
CDH N30 C25 C12 .
CDH H30N N30 . .
CDH C12 N30 C13 .
CDH H121 C12 . .
CDH C16 C12 S .
CDH H161 C16 . .
CDH H162 C16 . .
CDH S C16 HS .
CDH HS S . .
CDH C13 C12 N29 .
CDH O18 C13 . .
CDH N29 C13 C30 .
CDH H29 N29 . .
CDH C30 N29 C32 .
CDH H30 C30 . .
CDH C31 C30 O43 .
CDH O42 C31 . .
CDH O43 C31 . .
CDH C32 C30 C37 .
CDH C33 C32 H331 .
CDH H333 C33 . .
CDH H332 C33 . .
CDH H331 C33 . .
CDH C37 C32 H371 .
CDH H372 C37 . .
CDH H371 C37 . END
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
CDH O43 C31 deloc 1.250 0.020
CDH O42 C31 deloc 1.250 0.020
CDH C31 C30 single 1.500 0.020
CDH C32 C30 single 1.500 0.020
CDH C30 N29 single 1.450 0.020
CDH H30 C30 single 1.099 0.020
CDH C37 C32 double 1.320 0.020
CDH C33 C32 single 1.500 0.020
CDH H371 C37 single 1.077 0.020
CDH H372 C37 single 1.077 0.020
CDH H331 C33 single 1.059 0.020
CDH H332 C33 single 1.059 0.020
CDH H333 C33 single 1.059 0.020
CDH N29 C13 single 1.330 0.020
CDH H29 N29 single 1.010 0.020
CDH O18 C13 double 1.220 0.020
CDH C13 C12 single 1.500 0.020
CDH C16 C12 single 1.524 0.020
CDH C12 N30 single 1.450 0.020
CDH H121 C12 single 1.099 0.020
CDH S C16 single 1.810 0.020
CDH H161 C16 single 1.092 0.020
CDH H162 C16 single 1.092 0.020
CDH HS S single 1.330 0.020
CDH N30 C25 single 1.330 0.020
CDH H30N N30 single 1.010 0.020
CDH O25 C25 double 1.220 0.020
CDH C25 C24 single 1.510 0.020
CDH C24 C23 single 1.524 0.020
CDH H241 C24 single 1.092 0.020
CDH H242 C24 single 1.092 0.020
CDH C23 C22 single 1.524 0.020
CDH H231 C23 single 1.092 0.020
CDH H232 C23 single 1.092 0.020
CDH C22 C21 single 1.524 0.020
CDH H221 C22 single 1.092 0.020
CDH H222 C22 single 1.092 0.020
CDH N31 C21 single 1.450 0.020
CDH C21 C20 single 1.500 0.020
CDH H211 C21 single 1.099 0.020
CDH H311 N31 single 1.010 0.020
CDH H312 N31 single 1.010 0.020
CDH O20 C20 deloc 1.250 0.020
CDH C20 O21 deloc 1.250 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
CDH O21 C20 O20 123.000 3.000
CDH O21 C20 C21 118.500 3.000
CDH O20 C20 C21 118.500 3.000
CDH C20 C21 H211 108.810 3.000
CDH C20 C21 N31 109.470 3.000
CDH C20 C21 C22 109.470 3.000
CDH H211 C21 N31 109.470 3.000
CDH H211 C21 C22 108.340 3.000
CDH N31 C21 C22 109.470 3.000
CDH C21 N31 H312 120.000 3.000
CDH C21 N31 H311 120.000 3.000
CDH H312 N31 H311 120.000 3.000
CDH C21 C22 H221 109.470 3.000
CDH C21 C22 H222 109.470 3.000
CDH C21 C22 C23 111.000 3.000
CDH H221 C22 H222 107.900 3.000
CDH H221 C22 C23 109.470 3.000
CDH H222 C22 C23 109.470 3.000
CDH C22 C23 H231 109.470 3.000
CDH C22 C23 H232 109.470 3.000
CDH C22 C23 C24 111.000 3.000
CDH H231 C23 H232 107.900 3.000
CDH H231 C23 C24 109.470 3.000
CDH H232 C23 C24 109.470 3.000
CDH C23 C24 H241 109.470 3.000
CDH C23 C24 H242 109.470 3.000
CDH C23 C24 C25 109.470 3.000
CDH H241 C24 H242 107.900 3.000
CDH H241 C24 C25 109.470 3.000
CDH H242 C24 C25 109.470 3.000
CDH C24 C25 O25 120.500 3.000
CDH C24 C25 N30 116.500 3.000
CDH O25 C25 N30 123.000 3.000
CDH C25 N30 H30N 120.000 3.000
CDH C25 N30 C12 121.500 3.000
CDH H30N N30 C12 118.500 3.000
CDH N30 C12 H121 108.550 3.000
CDH N30 C12 C16 110.000 3.000
CDH N30 C12 C13 111.600 3.000
CDH H121 C12 C16 108.340 3.000
CDH H121 C12 C13 108.810 3.000
CDH C16 C12 C13 109.470 3.000
CDH C12 C16 H161 109.470 3.000
CDH C12 C16 H162 109.470 3.000
CDH C12 C16 S 112.500 3.000
CDH H161 C16 H162 107.900 3.000
CDH H161 C16 S 109.470 3.000
CDH H162 C16 S 109.470 3.000
CDH C16 S HS 96.000 3.000
CDH C12 C13 O18 120.500 3.000
CDH C12 C13 N29 116.500 3.000
CDH O18 C13 N29 123.000 3.000
CDH C13 N29 H29 120.000 3.000
CDH C13 N29 C30 121.500 3.000
CDH H29 N29 C30 118.500 3.000
CDH N29 C30 H30 108.550 3.000
CDH N29 C30 C31 111.600 3.000
CDH N29 C30 C32 111.600 3.000
CDH H30 C30 C31 108.810 3.000
CDH H30 C30 C32 108.810 3.000
CDH C31 C30 C32 111.000 3.000
CDH C30 C31 O42 118.500 3.000
CDH C30 C31 O43 118.500 3.000
CDH O42 C31 O43 123.000 3.000
CDH C30 C32 C33 120.000 3.000
CDH C30 C32 C37 120.000 3.000
CDH C33 C32 C37 120.000 3.000
CDH C32 C33 H333 109.470 3.000
CDH C32 C33 H332 109.470 3.000
CDH C32 C33 H331 109.470 3.000
CDH H333 C33 H332 109.470 3.000
CDH H333 C33 H331 109.470 3.000
CDH H332 C33 H331 109.470 3.000
CDH C32 C37 H372 120.000 3.000
CDH C32 C37 H371 120.000 3.000
CDH H372 C37 H371 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
CDH var_1 O21 C20 C21 C22 -61.021 20.000 3
CDH var_2 C20 C21 N31 H311 32.836 20.000 1
CDH var_3 C20 C21 C22 C23 -57.775 20.000 3
CDH var_4 C21 C22 C23 C24 177.822 20.000 3
CDH var_5 C22 C23 C24 C25 -178.201 20.000 3
CDH var_6 C23 C24 C25 N30 -179.990 20.000 3
CDH CONST_1 C24 C25 N30 C12 180.000 0.000 0
CDH var_7 C25 N30 C12 C13 -145.303 20.000 3
CDH var_8 N30 C12 C16 S 63.051 20.000 3
CDH var_9 C12 C16 S HS 132.514 20.000 1
CDH var_10 N30 C12 C13 N29 175.028 20.000 3
CDH CONST_2 C12 C13 N29 C30 180.000 0.000 0
CDH var_11 C13 N29 C30 C32 -90.392 20.000 3
CDH var_12 N29 C30 C31 O43 -175.158 20.000 3
CDH var_13 N29 C30 C32 C37 116.856 20.000 3
CDH var_14 C30 C32 C33 H331 -55.274 20.000 1
CDH CONST_3 C30 C32 C37 H371 -0.846 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
CDH chir_01 C30 C31 C32 N29 negativ
CDH chir_02 C12 C13 C16 N30 positiv
CDH chir_03 C21 C22 N31 C20 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
CDH plan-1 C31 0.020
CDH plan-1 O43 0.020
CDH plan-1 O42 0.020
CDH plan-1 C30 0.020
CDH plan-2 C32 0.020
CDH plan-2 C30 0.020
CDH plan-2 C37 0.020
CDH plan-2 C33 0.020
CDH plan-2 H371 0.020
CDH plan-2 H372 0.020
CDH plan-3 N29 0.020
CDH plan-3 C30 0.020
CDH plan-3 C13 0.020
CDH plan-3 H29 0.020
CDH plan-4 C13 0.020
CDH plan-4 N29 0.020
CDH plan-4 O18 0.020
CDH plan-4 C12 0.020
CDH plan-4 H29 0.020
CDH plan-5 N30 0.020
CDH plan-5 C12 0.020
CDH plan-5 C25 0.020
CDH plan-5 H30N 0.020
CDH plan-6 C25 0.020
CDH plan-6 N30 0.020
CDH plan-6 O25 0.020
CDH plan-6 C24 0.020
CDH plan-6 H30N 0.020
CDH plan-7 N31 0.020
CDH plan-7 C21 0.020
CDH plan-7 H311 0.020
CDH plan-7 H312 0.020
CDH plan-8 C20 0.020
CDH plan-8 C21 0.020
CDH plan-8 O20 0.020
CDH plan-8 O21 0.020
# ------------------------------------------------------
|
