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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
CHA CHA '1-HYDROXY-2-AMINO-3-CYCLOHEXYLPROPAN' non-polymer 30 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CHA
#
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
CHA O1 O OH1 0.000 0.000 0.000 0.000
CHA HO1 H H 0.000 0.896 -0.274 -0.237
CHA C1 C CH2 0.000 -0.897 -0.345 -1.056
CHA H11 H H 0.000 -0.874 -1.425 -1.214
CHA H12 H H 0.000 -0.591 0.162 -1.973
CHA C2 C CH1 0.000 -2.317 0.087 -0.683
CHA H2 H H 0.000 -2.625 -0.425 0.240
CHA N2 N NH2 0.000 -2.347 1.540 -0.469
CHA HN22 H H 0.000 -2.623 1.919 0.430
CHA HN21 H H 0.000 -2.091 2.172 -1.218
CHA C3 C CH2 0.000 -3.278 -0.282 -1.814
CHA H31 H H 0.000 -3.255 -1.362 -1.973
CHA H32 H H 0.000 -2.972 0.226 -2.731
CHA "C1'" C CH1 0.000 -4.696 0.149 -1.439
CHA "H1'" H H 0.000 -4.718 1.236 -1.279
CHA "C6'" C CH2 0.000 -5.124 -0.563 -0.155
CHA "H6'1" H H 0.000 -4.437 -0.300 0.652
CHA "H6'2" H H 0.000 -5.100 -1.643 -0.314
CHA "C5'" C CH2 0.000 -6.543 -0.132 0.219
CHA "H5'1" H H 0.000 -6.564 0.948 0.380
CHA "H5'2" H H 0.000 -6.847 -0.641 1.136
CHA "C4'" C CH2 0.000 -7.503 -0.500 -0.912
CHA "H4'1" H H 0.000 -8.516 -0.192 -0.643
CHA "H4'2" H H 0.000 -7.482 -1.580 -1.070
CHA "C3'" C CH2 0.000 -7.077 0.212 -2.195
CHA "H3'1" H H 0.000 -7.101 1.292 -2.036
CHA "H3'2" H H 0.000 -7.764 -0.051 -3.002
CHA "C2'" C CH2 0.000 -5.658 -0.219 -2.571
CHA "H2'2" H H 0.000 -5.354 0.291 -3.488
CHA "H2'1" H H 0.000 -5.637 -1.299 -2.732
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
CHA O1 n/a C1 START
CHA HO1 O1 . .
CHA C1 O1 C2 .
CHA H11 C1 . .
CHA H12 C1 . .
CHA C2 C1 C3 .
CHA H2 C2 . .
CHA N2 C2 HN21 .
CHA HN22 N2 . .
CHA HN21 N2 . .
CHA C3 C2 "C1'" .
CHA H31 C3 . .
CHA H32 C3 . .
CHA "C1'" C3 "C6'" .
CHA "H1'" "C1'" . .
CHA "C6'" "C1'" "C5'" .
CHA "H6'1" "C6'" . .
CHA "H6'2" "C6'" . .
CHA "C5'" "C6'" "C4'" .
CHA "H5'1" "C5'" . .
CHA "H5'2" "C5'" . .
CHA "C4'" "C5'" "C3'" .
CHA "H4'1" "C4'" . .
CHA "H4'2" "C4'" . .
CHA "C3'" "C4'" "C2'" .
CHA "H3'1" "C3'" . .
CHA "H3'2" "C3'" . .
CHA "C2'" "C3'" "H2'1" .
CHA "H2'2" "C2'" . .
CHA "H2'1" "C2'" . END
CHA "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
CHA C2 C1 single 1.524 0.020
CHA C1 O1 single 1.432 0.020
CHA H11 C1 single 1.092 0.020
CHA H12 C1 single 1.092 0.020
CHA C3 C2 single 1.524 0.020
CHA N2 C2 single 1.450 0.020
CHA H2 C2 single 1.099 0.020
CHA "C1'" C3 single 1.524 0.020
CHA H31 C3 single 1.092 0.020
CHA H32 C3 single 1.092 0.020
CHA "C1'" "C2'" single 1.524 0.020
CHA "C6'" "C1'" single 1.524 0.020
CHA "H1'" "C1'" single 1.099 0.020
CHA "C2'" "C3'" single 1.524 0.020
CHA "H2'1" "C2'" single 1.092 0.020
CHA "H2'2" "C2'" single 1.092 0.020
CHA "C3'" "C4'" single 1.524 0.020
CHA "H3'1" "C3'" single 1.092 0.020
CHA "H3'2" "C3'" single 1.092 0.020
CHA "C4'" "C5'" single 1.524 0.020
CHA "H4'1" "C4'" single 1.092 0.020
CHA "H4'2" "C4'" single 1.092 0.020
CHA "C5'" "C6'" single 1.524 0.020
CHA "H5'1" "C5'" single 1.092 0.020
CHA "H5'2" "C5'" single 1.092 0.020
CHA "H6'1" "C6'" single 1.092 0.020
CHA "H6'2" "C6'" single 1.092 0.020
CHA HN21 N2 single 1.010 0.020
CHA HN22 N2 single 1.010 0.020
CHA HO1 O1 single 0.967 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
CHA HO1 O1 C1 109.470 3.000
CHA O1 C1 H11 109.470 3.000
CHA O1 C1 H12 109.470 3.000
CHA O1 C1 C2 109.470 3.000
CHA H11 C1 H12 107.900 3.000
CHA H11 C1 C2 109.470 3.000
CHA H12 C1 C2 109.470 3.000
CHA C1 C2 H2 108.340 3.000
CHA C1 C2 N2 109.470 3.000
CHA C1 C2 C3 109.470 3.000
CHA H2 C2 N2 109.470 3.000
CHA H2 C2 C3 108.340 3.000
CHA N2 C2 C3 109.470 3.000
CHA C2 N2 HN22 120.000 3.000
CHA C2 N2 HN21 120.000 3.000
CHA HN22 N2 HN21 120.000 3.000
CHA C2 C3 H31 109.470 3.000
CHA C2 C3 H32 109.470 3.000
CHA C2 C3 "C1'" 111.000 3.000
CHA H31 C3 H32 107.900 3.000
CHA H31 C3 "C1'" 109.470 3.000
CHA H32 C3 "C1'" 109.470 3.000
CHA C3 "C1'" "H1'" 108.340 3.000
CHA C3 "C1'" "C6'" 109.470 3.000
CHA C3 "C1'" "C2'" 109.470 3.000
CHA "H1'" "C1'" "C6'" 108.340 3.000
CHA "H1'" "C1'" "C2'" 108.340 3.000
CHA "C6'" "C1'" "C2'" 109.470 3.000
CHA "C1'" "C6'" "H6'1" 109.470 3.000
CHA "C1'" "C6'" "H6'2" 109.470 3.000
CHA "C1'" "C6'" "C5'" 111.000 3.000
CHA "H6'1" "C6'" "H6'2" 107.900 3.000
CHA "H6'1" "C6'" "C5'" 109.470 3.000
CHA "H6'2" "C6'" "C5'" 109.470 3.000
CHA "C6'" "C5'" "H5'1" 109.470 3.000
CHA "C6'" "C5'" "H5'2" 109.470 3.000
CHA "C6'" "C5'" "C4'" 111.000 3.000
CHA "H5'1" "C5'" "H5'2" 107.900 3.000
CHA "H5'1" "C5'" "C4'" 109.470 3.000
CHA "H5'2" "C5'" "C4'" 109.470 3.000
CHA "C5'" "C4'" "H4'1" 109.470 3.000
CHA "C5'" "C4'" "H4'2" 109.470 3.000
CHA "C5'" "C4'" "C3'" 111.000 3.000
CHA "H4'1" "C4'" "H4'2" 107.900 3.000
CHA "H4'1" "C4'" "C3'" 109.470 3.000
CHA "H4'2" "C4'" "C3'" 109.470 3.000
CHA "C4'" "C3'" "H3'1" 109.470 3.000
CHA "C4'" "C3'" "H3'2" 109.470 3.000
CHA "C4'" "C3'" "C2'" 111.000 3.000
CHA "H3'1" "C3'" "H3'2" 107.900 3.000
CHA "H3'1" "C3'" "C2'" 109.470 3.000
CHA "H3'2" "C3'" "C2'" 109.470 3.000
CHA "C3'" "C2'" "H2'2" 109.470 3.000
CHA "C3'" "C2'" "H2'1" 109.470 3.000
CHA "C3'" "C2'" "C1'" 111.000 3.000
CHA "H2'2" "C2'" "H2'1" 107.900 3.000
CHA "H2'2" "C2'" "C1'" 109.470 3.000
CHA "H2'1" "C2'" "C1'" 109.470 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
CHA var_1 HO1 O1 C1 C2 179.987 20.000 1
CHA var_2 O1 C1 C2 C3 179.981 20.000 3
CHA var_3 C1 C2 N2 HN21 60.051 20.000 1
CHA var_4 C1 C2 C3 "C1'" 179.960 20.000 3
CHA var_5 C2 C3 "C1'" "C6'" -60.003 20.000 3
CHA var_6 C3 "C1'" "C2'" "C3'" 180.000 20.000 3
CHA var_7 C3 "C1'" "C6'" "C5'" 180.000 20.000 3
CHA var_8 "C1'" "C6'" "C5'" "C4'" 60.000 20.000 3
CHA var_9 "C6'" "C5'" "C4'" "C3'" -60.000 20.000 3
CHA var_10 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
CHA var_11 "C4'" "C3'" "C2'" "C1'" -60.000 20.000 3
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
CHA chir_01 C2 C1 C3 N2 positiv
CHA chir_02 "C1'" C3 "C2'" "C6'" negativ
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
CHA plan-1 N2 0.020
CHA plan-1 C2 0.000
CHA plan-1 HN21 0.000
CHA plan-1 HN22 0.000
# ------------------------------------------------------
|
