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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
IMH IMH '1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPO' non-polymer 33 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IMH
#
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
IMH O6 O OH1 0.000 0.000 0.000 0.000
IMH HO6 H H 0.000 0.160 -0.899 -0.317
IMH C6 C CR6 0.000 -1.238 0.398 -0.382
IMH N1 N NRD6 0.000 -1.424 1.015 -1.541
IMH C2 C CR16 0.000 -2.625 1.407 -1.925
IMH H2 H H 0.000 -2.730 1.908 -2.880
IMH N3 N NRD6 0.000 -3.699 1.212 -1.191
IMH C4 C CR56 0.000 -3.607 0.593 -0.013
IMH C5 C CR56 0.000 -2.345 0.165 0.438
IMH N7 N NR15 0.000 -2.530 -0.427 1.666
IMH HN7 H H 0.000 -1.777 -0.845 2.248
IMH C8 C CR15 0.000 -3.850 -0.382 2.006
IMH H8 H H 0.000 -4.270 -0.777 2.923
IMH C9 C CR5 0.000 -4.554 0.226 1.033
IMH "C1'" C CH1 0.000 -6.039 0.475 1.026
IMH "H1'" H H 0.000 -6.262 1.390 0.459
IMH "N4'" N NH1 0.000 -6.536 0.607 2.412
IMH "HN'4" H H 0.000 -6.054 1.024 3.195
IMH "C2'" C CH1 0.000 -6.773 -0.723 0.396
IMH "H2'" H H 0.000 -6.055 -1.509 0.122
IMH "O2'" O OH1 0.000 -7.513 -0.304 -0.753
IMH "HO'2" H H 0.000 -7.968 -1.066 -1.138
IMH "C3'" C CH1 0.000 -7.734 -1.234 1.495
IMH "H3'" H H 0.000 -7.284 -2.072 2.045
IMH "O3'" O OH1 0.000 -8.990 -1.619 0.930
IMH "HO'3" H H 0.000 -8.852 -2.341 0.302
IMH "C4'" C CH1 0.000 -7.892 0.001 2.415
IMH "H4'" H H 0.000 -8.631 0.701 2.001
IMH "C5'" C CH2 0.000 -8.289 -0.426 3.830
IMH "H5'1" H H 0.000 -7.537 -1.112 4.226
IMH "H5'2" H H 0.000 -9.258 -0.928 3.799
IMH "O5'" O OH1 0.000 -8.374 0.725 4.670
IMH "HO'5" H H 0.000 -8.623 0.453 5.563
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
IMH O6 n/a C6 START
IMH HO6 O6 . .
IMH C6 O6 N1 .
IMH N1 C6 C2 .
IMH C2 N1 N3 .
IMH H2 C2 . .
IMH N3 C2 C4 .
IMH C4 N3 C9 .
IMH C5 C4 N7 .
IMH N7 C5 C8 .
IMH HN7 N7 . .
IMH C8 N7 H8 .
IMH H8 C8 . .
IMH C9 C4 "C1'" .
IMH "C1'" C9 "C2'" .
IMH "H1'" "C1'" . .
IMH "N4'" "C1'" "HN'4" .
IMH "HN'4" "N4'" . .
IMH "C2'" "C1'" "C3'" .
IMH "H2'" "C2'" . .
IMH "O2'" "C2'" "HO'2" .
IMH "HO'2" "O2'" . .
IMH "C3'" "C2'" "C4'" .
IMH "H3'" "C3'" . .
IMH "O3'" "C3'" "HO'3" .
IMH "HO'3" "O3'" . .
IMH "C4'" "C3'" "C5'" .
IMH "H4'" "C4'" . .
IMH "C5'" "C4'" "O5'" .
IMH "H5'1" "C5'" . .
IMH "H5'2" "C5'" . .
IMH "O5'" "C5'" "HO'5" .
IMH "HO'5" "O5'" . END
IMH "C4'" "N4'" . ADD
IMH C9 C8 . ADD
IMH C5 C6 . 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
IMH "O5'" "C5'" single 1.432 0.020
IMH "HO'5" "O5'" single 0.967 0.020
IMH "C5'" "C4'" single 1.524 0.020
IMH "H5'1" "C5'" single 1.092 0.020
IMH "H5'2" "C5'" single 1.092 0.020
IMH "C4'" "N4'" single 1.450 0.020
IMH "C4'" "C3'" single 1.524 0.020
IMH "H4'" "C4'" single 1.099 0.020
IMH "N4'" "C1'" single 1.450 0.020
IMH "HN'4" "N4'" single 1.010 0.020
IMH "O3'" "C3'" single 1.432 0.020
IMH "C3'" "C2'" single 1.524 0.020
IMH "H3'" "C3'" single 1.099 0.020
IMH "HO'3" "O3'" single 0.967 0.020
IMH "O2'" "C2'" single 1.432 0.020
IMH "C2'" "C1'" single 1.524 0.020
IMH "H2'" "C2'" single 1.099 0.020
IMH "HO'2" "O2'" single 0.967 0.020
IMH "C1'" C9 single 1.480 0.020
IMH "H1'" "C1'" single 1.099 0.020
IMH C9 C8 double 1.387 0.020
IMH C9 C4 single 1.490 0.020
IMH C8 N7 single 1.350 0.020
IMH H8 C8 single 1.083 0.020
IMH N7 C5 single 1.340 0.020
IMH HN7 N7 single 1.040 0.020
IMH C5 C6 single 1.490 0.020
IMH C5 C4 double 1.490 0.020
IMH C6 O6 single 1.362 0.020
IMH N1 C6 double 1.350 0.020
IMH HO6 O6 single 0.967 0.020
IMH C2 N1 single 1.337 0.020
IMH N3 C2 double 1.337 0.020
IMH H2 C2 single 1.083 0.020
IMH C4 N3 single 1.355 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
IMH HO6 O6 C6 109.470 3.000
IMH O6 C6 N1 120.000 3.000
IMH O6 C6 C5 120.000 3.000
IMH N1 C6 C5 120.000 3.000
IMH C6 N1 C2 120.000 3.000
IMH N1 C2 H2 120.000 3.000
IMH N1 C2 N3 120.000 3.000
IMH H2 C2 N3 120.000 3.000
IMH C2 N3 C4 120.000 3.000
IMH N3 C4 C5 120.000 3.000
IMH N3 C4 C9 120.000 3.000
IMH C5 C4 C9 108.000 3.000
IMH C4 C5 N7 108.000 3.000
IMH C4 C5 C6 120.000 3.000
IMH N7 C5 C6 132.000 3.000
IMH C5 N7 HN7 126.000 3.000
IMH C5 N7 C8 108.000 3.000
IMH HN7 N7 C8 126.000 3.000
IMH N7 C8 H8 126.000 3.000
IMH N7 C8 C9 108.000 3.000
IMH H8 C8 C9 126.000 3.000
IMH C4 C9 "C1'" 108.000 3.000
IMH C4 C9 C8 108.000 3.000
IMH "C1'" C9 C8 108.000 3.000
IMH C9 "C1'" "H1'" 109.470 3.000
IMH C9 "C1'" "N4'" 109.470 3.000
IMH C9 "C1'" "C2'" 109.470 3.000
IMH "H1'" "C1'" "N4'" 108.550 3.000
IMH "H1'" "C1'" "C2'" 108.340 3.000
IMH "N4'" "C1'" "C2'" 110.000 3.000
IMH "C1'" "N4'" "HN'4" 118.500 3.000
IMH "C1'" "N4'" "C4'" 120.000 3.000
IMH "HN'4" "N4'" "C4'" 118.500 3.000
IMH "C1'" "C2'" "H2'" 108.340 3.000
IMH "C1'" "C2'" "O2'" 109.470 3.000
IMH "C1'" "C2'" "C3'" 111.000 3.000
IMH "H2'" "C2'" "O2'" 109.470 3.000
IMH "H2'" "C2'" "C3'" 108.340 3.000
IMH "O2'" "C2'" "C3'" 109.470 3.000
IMH "C2'" "O2'" "HO'2" 109.470 3.000
IMH "C2'" "C3'" "H3'" 108.340 3.000
IMH "C2'" "C3'" "O3'" 109.470 3.000
IMH "C2'" "C3'" "C4'" 111.000 3.000
IMH "H3'" "C3'" "O3'" 109.470 3.000
IMH "H3'" "C3'" "C4'" 108.340 3.000
IMH "O3'" "C3'" "C4'" 109.470 3.000
IMH "C3'" "O3'" "HO'3" 109.470 3.000
IMH "C3'" "C4'" "H4'" 108.340 3.000
IMH "C3'" "C4'" "C5'" 111.000 3.000
IMH "C3'" "C4'" "N4'" 110.000 3.000
IMH "H4'" "C4'" "C5'" 108.340 3.000
IMH "H4'" "C4'" "N4'" 108.550 3.000
IMH "C5'" "C4'" "N4'" 110.000 3.000
IMH "C4'" "C5'" "H5'1" 109.470 3.000
IMH "C4'" "C5'" "H5'2" 109.470 3.000
IMH "C4'" "C5'" "O5'" 109.470 3.000
IMH "H5'1" "C5'" "H5'2" 107.900 3.000
IMH "H5'1" "C5'" "O5'" 109.470 3.000
IMH "H5'2" "C5'" "O5'" 109.470 3.000
IMH "C5'" "O5'" "HO'5" 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
IMH var_1 HO6 O6 C6 N1 -89.972 20.000 1
IMH CONST_1 O6 C6 N1 C2 180.000 0.000 0
IMH CONST_2 C6 N1 C2 N3 0.000 0.000 0
IMH CONST_3 N1 C2 N3 C4 0.000 0.000 0
IMH CONST_4 C2 N3 C4 C9 180.000 0.000 0
IMH CONST_5 N3 C4 C5 N7 180.000 0.000 0
IMH CONST_6 C4 C5 C6 O6 180.000 0.000 0
IMH CONST_7 C4 C5 N7 C8 0.000 0.000 0
IMH CONST_8 C5 N7 C8 C9 0.000 0.000 0
IMH CONST_9 N3 C4 C9 "C1'" 0.000 0.000 0
IMH CONST_10 C4 C9 C8 N7 0.000 0.000 0
IMH var_2 C4 C9 "C1'" "C2'" 90.595 20.000 1
IMH var_3 C9 "C1'" "N4'" "C4'" -150.000 20.000 3
IMH var_4 C9 "C1'" "C2'" "C3'" 120.000 20.000 3
IMH var_5 "C1'" "C2'" "O2'" "HO'2" 179.982 20.000 1
IMH var_6 "C1'" "C2'" "C3'" "C4'" 30.000 20.000 3
IMH var_7 "C2'" "C3'" "O3'" "HO'3" 61.462 20.000 1
IMH var_8 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
IMH var_9 "C3'" "C4'" "N4'" "C1'" 30.000 20.000 3
IMH var_10 "C3'" "C4'" "C5'" "O5'" 177.619 20.000 3
IMH var_11 "C4'" "C5'" "O5'" "HO'5" -179.969 20.000 1
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
IMH chir_01 "C4'" "C5'" "N4'" "C3'" negativ
IMH chir_02 "C3'" "C4'" "O3'" "C2'" negativ
IMH chir_03 "C2'" "C3'" "O2'" "C1'" negativ
IMH chir_04 "C1'" "N4'" "C2'" C9 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
IMH plan-1 "N4'" 0.020
IMH plan-1 "C4'" 0.020
IMH plan-1 "C1'" 0.020
IMH plan-1 "HN'4" 0.020
IMH plan-2 C9 0.020
IMH plan-2 "C1'" 0.020
IMH plan-2 C8 0.020
IMH plan-2 C4 0.020
IMH plan-2 N7 0.020
IMH plan-2 H8 0.020
IMH plan-2 C5 0.020
IMH plan-2 HN7 0.020
IMH plan-2 C6 0.020
IMH plan-2 N1 0.020
IMH plan-2 C2 0.020
IMH plan-2 N3 0.020
IMH plan-2 O6 0.020
IMH plan-2 H2 0.020
# ------------------------------------------------------
|
