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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
CRP CRP '((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-' non-polymer 38 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CRP
#
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
CRP CL2 CL CL 0.000 0.000 0.000 0.000
CRP C2 C CT 0.000 -0.626 0.245 1.672
CRP CL1 CL CL 0.000 0.458 -0.313 3.000
CRP C3 C CH1 0.000 -1.478 1.490 1.930
CRP H3 H H 0.000 -1.661 2.149 1.071
CRP C4 C CH3 0.000 -1.344 2.165 3.297
CRP H43 H H 0.000 -2.305 2.299 3.722
CRP H42 H H 0.000 -0.758 1.557 3.937
CRP H41 H H 0.000 -0.875 3.108 3.182
CRP C1 C CT 0.000 -2.135 0.108 1.887
CRP C5 C CH2 0.000 -2.608 -0.490 3.213
CRP H51 H H 0.000 -3.420 0.118 3.617
CRP H52 H H 0.000 -1.777 -0.504 3.922
CRP C6 C CH3 0.000 -3.106 -1.918 2.979
CRP H63 H H 0.000 -3.968 -1.899 2.362
CRP H62 H H 0.000 -2.348 -2.487 2.503
CRP H61 H H 0.000 -3.350 -2.368 3.907
CRP C C C 0.000 -2.984 -0.220 0.686
CRP O O O 0.000 -2.535 -0.914 -0.201
CRP N N NH1 0.000 -4.241 0.257 0.598
CRP HN H H 0.000 -4.641 0.770 1.370
CRP "C7'" C CH1 0.000 -5.026 0.030 -0.617
CRP "H7'" H H 0.000 -4.715 -0.915 -1.083
CRP "C8'" C CH3 0.000 -4.793 1.183 -1.596
CRP "H8'3" H H 0.000 -3.764 1.233 -1.845
CRP "H8'2" H H 0.000 -5.360 1.021 -2.476
CRP "H8'1" H H 0.000 -5.092 2.095 -1.148
CRP "C1'" C CR6 0.000 -6.489 -0.041 -0.264
CRP "C6'" C CR16 0.000 -6.973 0.666 0.820
CRP "H6'" H H 0.000 -6.300 1.268 1.418
CRP "C5'" C CR16 0.000 -8.316 0.605 1.142
CRP "H5'" H H 0.000 -8.696 1.164 1.987
CRP "C4'" C CR6 0.000 -9.174 -0.171 0.384
CRP CL0 CL CL 0.000 -10.859 -0.254 0.792
CRP "C3'" C CR16 0.000 -8.688 -0.882 -0.698
CRP "H3'" H H 0.000 -9.359 -1.491 -1.292
CRP "C2'" C CR16 0.000 -7.346 -0.816 -1.022
CRP "H2'" H H 0.000 -6.966 -1.372 -1.870
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
CRP CL2 n/a C2 START
CRP C2 CL2 C3 .
CRP CL1 C2 . .
CRP C3 C2 C1 .
CRP H3 C3 . .
CRP C4 C3 H41 .
CRP H43 C4 . .
CRP H42 C4 . .
CRP H41 C4 . .
CRP C1 C3 C .
CRP C5 C1 C6 .
CRP H51 C5 . .
CRP H52 C5 . .
CRP C6 C5 H61 .
CRP H63 C6 . .
CRP H62 C6 . .
CRP H61 C6 . .
CRP C C1 N .
CRP O C . .
CRP N C "C7'" .
CRP HN N . .
CRP "C7'" N "C1'" .
CRP "H7'" "C7'" . .
CRP "C8'" "C7'" "H8'1" .
CRP "H8'3" "C8'" . .
CRP "H8'2" "C8'" . .
CRP "H8'1" "C8'" . .
CRP "C1'" "C7'" "C6'" .
CRP "C6'" "C1'" "C5'" .
CRP "H6'" "C6'" . .
CRP "C5'" "C6'" "C4'" .
CRP "H5'" "C5'" . .
CRP "C4'" "C5'" "C3'" .
CRP CL0 "C4'" . .
CRP "C3'" "C4'" "C2'" .
CRP "H3'" "C3'" . .
CRP "C2'" "C3'" "H2'" .
CRP "H2'" "C2'" . END
CRP "C1'" "C2'" . ADD
CRP 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
CRP CL0 "C4'" single 1.795 0.020
CRP "C1'" "C2'" double 1.390 0.020
CRP "C6'" "C1'" single 1.390 0.020
CRP "C1'" "C7'" single 1.480 0.020
CRP "C2'" "C3'" single 1.390 0.020
CRP "H2'" "C2'" single 1.083 0.020
CRP "C3'" "C4'" double 1.390 0.020
CRP "H3'" "C3'" single 1.083 0.020
CRP "C4'" "C5'" single 1.390 0.020
CRP "C5'" "C6'" double 1.390 0.020
CRP "H5'" "C5'" single 1.083 0.020
CRP "H6'" "C6'" single 1.083 0.020
CRP "C8'" "C7'" single 1.524 0.020
CRP "C7'" N single 1.450 0.020
CRP "H7'" "C7'" single 1.099 0.020
CRP "H8'1" "C8'" single 1.059 0.020
CRP "H8'2" "C8'" single 1.059 0.020
CRP "H8'3" "C8'" single 1.059 0.020
CRP N C single 1.330 0.020
CRP HN N single 1.010 0.020
CRP O C double 1.220 0.020
CRP C C1 single 1.507 0.020
CRP C1 C2 single 1.524 0.020
CRP C1 C3 single 1.524 0.020
CRP C5 C1 single 1.524 0.020
CRP C3 C2 single 1.524 0.020
CRP CL1 C2 single 1.790 0.020
CRP C2 CL2 single 1.790 0.020
CRP C4 C3 single 1.524 0.020
CRP H3 C3 single 1.099 0.020
CRP H41 C4 single 1.059 0.020
CRP H42 C4 single 1.059 0.020
CRP H43 C4 single 1.059 0.020
CRP C6 C5 single 1.513 0.020
CRP H51 C5 single 1.092 0.020
CRP H52 C5 single 1.092 0.020
CRP H61 C6 single 1.059 0.020
CRP H62 C6 single 1.059 0.020
CRP H63 C6 single 1.059 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
CRP CL2 C2 CL1 109.500 3.000
CRP CL2 C2 C3 109.500 3.000
CRP CL2 C2 C1 109.500 3.000
CRP CL1 C2 C3 109.500 3.000
CRP CL1 C2 C1 109.500 3.000
CRP C3 C2 C1 60.000 3.000
CRP C2 C3 H3 108.340 3.000
CRP C2 C3 C4 111.000 3.000
CRP C2 C3 C1 60.000 3.000
CRP H3 C3 C4 108.340 3.000
CRP H3 C3 C1 108.340 3.000
CRP C4 C3 C1 111.000 3.000
CRP C3 C4 H43 109.470 3.000
CRP C3 C4 H42 109.470 3.000
CRP C3 C4 H41 109.470 3.000
CRP H43 C4 H42 109.470 3.000
CRP H43 C4 H41 109.470 3.000
CRP H42 C4 H41 109.470 3.000
CRP C3 C1 C5 111.000 3.000
CRP C3 C1 C 109.470 3.000
CRP C3 C1 C2 60.000 3.000
CRP C5 C1 C 109.470 3.000
CRP C5 C1 C2 111.000 3.000
CRP C C1 C2 111.000 3.000
CRP C1 C5 H51 109.470 3.000
CRP C1 C5 H52 109.470 3.000
CRP C1 C5 C6 111.000 3.000
CRP H51 C5 H52 107.900 3.000
CRP H51 C5 C6 109.470 3.000
CRP H52 C5 C6 109.470 3.000
CRP C5 C6 H63 109.470 3.000
CRP C5 C6 H62 109.470 3.000
CRP C5 C6 H61 109.470 3.000
CRP H63 C6 H62 109.470 3.000
CRP H63 C6 H61 109.470 3.000
CRP H62 C6 H61 109.470 3.000
CRP C1 C O 120.500 3.000
CRP C1 C N 116.500 3.000
CRP O C N 123.000 3.000
CRP C N HN 120.000 3.000
CRP C N "C7'" 121.500 3.000
CRP HN N "C7'" 118.500 3.000
CRP N "C7'" "H7'" 108.550 3.000
CRP N "C7'" "C8'" 110.000 3.000
CRP N "C7'" "C1'" 109.470 3.000
CRP "H7'" "C7'" "C8'" 108.340 3.000
CRP "H7'" "C7'" "C1'" 109.470 3.000
CRP "C8'" "C7'" "C1'" 109.470 3.000
CRP "C7'" "C8'" "H8'3" 109.470 3.000
CRP "C7'" "C8'" "H8'2" 109.470 3.000
CRP "C7'" "C8'" "H8'1" 109.470 3.000
CRP "H8'3" "C8'" "H8'2" 109.470 3.000
CRP "H8'3" "C8'" "H8'1" 109.470 3.000
CRP "H8'2" "C8'" "H8'1" 109.470 3.000
CRP "C7'" "C1'" "C6'" 120.000 3.000
CRP "C7'" "C1'" "C2'" 120.000 3.000
CRP "C6'" "C1'" "C2'" 120.000 3.000
CRP "C1'" "C6'" "H6'" 120.000 3.000
CRP "C1'" "C6'" "C5'" 120.000 3.000
CRP "H6'" "C6'" "C5'" 120.000 3.000
CRP "C6'" "C5'" "H5'" 120.000 3.000
CRP "C6'" "C5'" "C4'" 120.000 3.000
CRP "H5'" "C5'" "C4'" 120.000 3.000
CRP "C5'" "C4'" CL0 120.000 3.000
CRP "C5'" "C4'" "C3'" 120.000 3.000
CRP CL0 "C4'" "C3'" 120.000 3.000
CRP "C4'" "C3'" "H3'" 120.000 3.000
CRP "C4'" "C3'" "C2'" 120.000 3.000
CRP "H3'" "C3'" "C2'" 120.000 3.000
CRP "C3'" "C2'" "H2'" 120.000 3.000
CRP "C3'" "C2'" "C1'" 120.000 3.000
CRP "H2'" "C2'" "C1'" 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
CRP var_1 CL2 C2 C3 C1 107.469 20.000 1
CRP var_2 C2 C3 C4 H41 111.393 20.000 3
CRP var_3 C2 C3 C1 C -107.553 20.000 1
CRP var_4 C3 C1 C2 CL2 -107.461 20.000 1
CRP var_5 C3 C1 C5 C6 -174.477 20.000 1
CRP var_6 C1 C5 C6 H61 174.785 20.000 3
CRP var_7 C3 C1 C N -78.932 20.000 1
CRP CONST_1 C1 C N "C7'" 180.000 0.000 0
CRP var_8 C N "C7'" "C1'" 149.990 20.000 3
CRP var_9 N "C7'" "C8'" "H8'1" -60.009 20.000 3
CRP var_10 N "C7'" "C1'" "C6'" 29.746 20.000 1
CRP CONST_2 "C7'" "C1'" "C2'" "C3'" 180.000 0.000 0
CRP CONST_3 "C7'" "C1'" "C6'" "C5'" 180.000 0.000 0
CRP CONST_4 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
CRP CONST_5 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
CRP CONST_6 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
CRP 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
CRP chir_01 "C7'" "C1'" "C8'" N negativ
CRP chir_02 C1 C C2 C3 negativ
CRP chir_03 C2 C1 C3 CL1 negativ
CRP chir_04 C3 C1 C2 C4 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
CRP plan-1 "C1'" 0.020
CRP plan-1 "C2'" 0.020
CRP plan-1 "C6'" 0.020
CRP plan-1 "C7'" 0.020
CRP plan-1 "C3'" 0.020
CRP plan-1 "C4'" 0.020
CRP plan-1 "C5'" 0.020
CRP plan-1 "H2'" 0.020
CRP plan-1 "H3'" 0.020
CRP plan-1 CL0 0.020
CRP plan-1 "H5'" 0.020
CRP plan-1 "H6'" 0.020
CRP plan-2 N 0.020
CRP plan-2 "C7'" 0.020
CRP plan-2 C 0.020
CRP plan-2 HN 0.020
CRP plan-3 C 0.020
CRP plan-3 N 0.020
CRP plan-3 O 0.020
CRP plan-3 C1 0.020
CRP plan-3 HN 0.020
# ------------------------------------------------------
|
