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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
NIA NIA '"((2R,3S,4R,5R)-5-(5-AMINO-4-NITRO-1' non-polymer 33 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NIA
#
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
NIA O71 O O -1.000 0.000 0.000 0.000
NIA N7 N N 1.000 -0.903 0.680 0.453
NIA O72 O O 0.000 -0.646 1.673 1.110
NIA C4 C CR5 0.000 -2.312 0.300 0.207
NIA C5 C CR5 0.000 -3.405 0.960 0.659
NIA N6 N NH2 0.000 -3.415 2.120 1.434
NIA HN62 H H 0.000 -2.544 2.559 1.725
NIA HN61 H H 0.000 -4.293 2.546 1.722
NIA N3 N NRD5 0.000 -2.730 -0.764 -0.498
NIA C2 C CR15 0.000 -4.033 -0.790 -0.511
NIA H3 H H 0.000 -4.645 -1.534 -1.006
NIA N1 N NR5 0.000 -4.499 0.273 0.201
NIA "C1'" C CH1 0.000 -5.903 0.617 0.436
NIA "H1'" H H 0.000 -6.030 1.039 1.443
NIA "C2'" C CH1 0.000 -6.398 1.617 -0.632
NIA "H2'" H H 0.000 -5.791 1.535 -1.545
NIA "O2'" O OH1 0.000 -6.365 2.954 -0.130
NIA H2 H H 0.000 -6.734 3.555 -0.791
NIA "C3'" C CH1 0.000 -7.855 1.178 -0.909
NIA "H3'" H H 0.000 -7.973 0.877 -1.960
NIA "O3'" O OH1 0.000 -8.766 2.229 -0.583
NIA H1 H H 0.000 -8.620 2.977 -1.178
NIA "O4'" O O2 0.000 -6.740 -0.549 0.270
NIA "C4'" C CH1 0.000 -8.067 -0.033 0.027
NIA "H4'" H H 0.000 -8.530 0.291 0.970
NIA "C5'" C CH2 0.000 -8.935 -1.093 -0.655
NIA "H5'1" H H 0.000 -8.427 -1.456 -1.551
NIA "H5'2" H H 0.000 -9.894 -0.652 -0.935
NIA "O5'" O O2 0.000 -9.153 -2.180 0.245
NIA P P P 0.000 -10.067 -3.252 -0.535
NIA O8 O OP -0.666 -9.297 -3.813 -1.710
NIA O6 O OP -0.666 -11.325 -2.574 -1.033
NIA O7 O OP -0.666 -10.440 -4.376 0.406
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
NIA O71 n/a N7 START
NIA N7 O71 C4 .
NIA O72 N7 . .
NIA C4 N7 N3 .
NIA C5 C4 N6 .
NIA N6 C5 HN61 .
NIA HN62 N6 . .
NIA HN61 N6 . .
NIA N3 C4 C2 .
NIA C2 N3 N1 .
NIA H3 C2 . .
NIA N1 C2 "C1'" .
NIA "C1'" N1 "O4'" .
NIA "H1'" "C1'" . .
NIA "C2'" "C1'" "C3'" .
NIA "H2'" "C2'" . .
NIA "O2'" "C2'" H2 .
NIA H2 "O2'" . .
NIA "C3'" "C2'" "O3'" .
NIA "H3'" "C3'" . .
NIA "O3'" "C3'" H1 .
NIA H1 "O3'" . .
NIA "O4'" "C1'" "C4'" .
NIA "C4'" "O4'" "C5'" .
NIA "H4'" "C4'" . .
NIA "C5'" "C4'" "O5'" .
NIA "H5'1" "C5'" . .
NIA "H5'2" "C5'" . .
NIA "O5'" "C5'" P .
NIA P "O5'" O7 .
NIA O8 P . .
NIA O6 P . .
NIA O7 P . END
NIA "C4'" "C3'" . ADD
NIA N1 C5 . 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
NIA O8 P deloc 1.510 0.020
NIA O6 P deloc 1.510 0.020
NIA O7 P deloc 1.510 0.020
NIA P "O5'" single 1.610 0.020
NIA "O5'" "C5'" single 1.426 0.020
NIA "C5'" "C4'" single 1.524 0.020
NIA "H5'1" "C5'" single 1.092 0.020
NIA "H5'2" "C5'" single 1.092 0.020
NIA "C4'" "C3'" single 1.524 0.020
NIA "C4'" "O4'" single 1.426 0.020
NIA "H4'" "C4'" single 1.099 0.020
NIA "O3'" "C3'" single 1.432 0.020
NIA "C3'" "C2'" single 1.524 0.020
NIA "H3'" "C3'" single 1.099 0.020
NIA H1 "O3'" single 0.967 0.020
NIA "O2'" "C2'" single 1.432 0.020
NIA "C2'" "C1'" single 1.524 0.020
NIA "H2'" "C2'" single 1.099 0.020
NIA H2 "O2'" single 0.967 0.020
NIA "O4'" "C1'" single 1.426 0.020
NIA "C1'" N1 single 1.485 0.020
NIA "H1'" "C1'" single 1.099 0.020
NIA N1 C5 single 1.337 0.020
NIA N1 C2 single 1.337 0.020
NIA N6 C5 single 1.355 0.020
NIA C5 C4 double 1.490 0.020
NIA HN61 N6 single 1.010 0.020
NIA HN62 N6 single 1.010 0.020
NIA C4 N7 single 1.365 0.020
NIA N3 C4 single 1.350 0.020
NIA O72 N7 double 1.220 0.020
NIA N7 O71 single 1.400 0.020
NIA C2 N3 double 1.350 0.020
NIA H3 C2 single 1.083 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
NIA O71 N7 O72 120.000 3.000
NIA O71 N7 C4 120.000 3.000
NIA O72 N7 C4 120.000 3.000
NIA N7 C4 C5 108.000 3.000
NIA N7 C4 N3 108.000 3.000
NIA C5 C4 N3 108.000 3.000
NIA C4 C5 N6 108.000 3.000
NIA C4 C5 N1 108.000 3.000
NIA N6 C5 N1 108.000 3.000
NIA C5 N6 HN62 120.000 3.000
NIA C5 N6 HN61 120.000 3.000
NIA HN62 N6 HN61 120.000 3.000
NIA C4 N3 C2 108.000 3.000
NIA N3 C2 H3 126.000 3.000
NIA N3 C2 N1 108.000 3.000
NIA H3 C2 N1 126.000 3.000
NIA C2 N1 "C1'" 126.000 3.000
NIA C2 N1 C5 108.000 3.000
NIA "C1'" N1 C5 126.000 3.000
NIA N1 "C1'" "H1'" 109.470 3.000
NIA N1 "C1'" "C2'" 109.470 3.000
NIA N1 "C1'" "O4'" 109.470 3.000
NIA "H1'" "C1'" "C2'" 108.340 3.000
NIA "H1'" "C1'" "O4'" 109.470 3.000
NIA "C2'" "C1'" "O4'" 109.470 3.000
NIA "C1'" "C2'" "H2'" 108.340 3.000
NIA "C1'" "C2'" "O2'" 109.470 3.000
NIA "C1'" "C2'" "C3'" 111.000 3.000
NIA "H2'" "C2'" "O2'" 109.470 3.000
NIA "H2'" "C2'" "C3'" 108.340 3.000
NIA "O2'" "C2'" "C3'" 109.470 3.000
NIA "C2'" "O2'" H2 109.470 3.000
NIA "C2'" "C3'" "H3'" 108.340 3.000
NIA "C2'" "C3'" "O3'" 109.470 3.000
NIA "C2'" "C3'" "C4'" 111.000 3.000
NIA "H3'" "C3'" "O3'" 109.470 3.000
NIA "H3'" "C3'" "C4'" 108.340 3.000
NIA "O3'" "C3'" "C4'" 109.470 3.000
NIA "C3'" "O3'" H1 109.470 3.000
NIA "C1'" "O4'" "C4'" 111.800 3.000
NIA "O4'" "C4'" "H4'" 109.470 3.000
NIA "O4'" "C4'" "C5'" 109.470 3.000
NIA "O4'" "C4'" "C3'" 109.470 3.000
NIA "H4'" "C4'" "C5'" 108.340 3.000
NIA "H4'" "C4'" "C3'" 108.340 3.000
NIA "C5'" "C4'" "C3'" 111.000 3.000
NIA "C4'" "C5'" "H5'1" 109.470 3.000
NIA "C4'" "C5'" "H5'2" 109.470 3.000
NIA "C4'" "C5'" "O5'" 109.470 3.000
NIA "H5'1" "C5'" "H5'2" 107.900 3.000
NIA "H5'1" "C5'" "O5'" 109.470 3.000
NIA "H5'2" "C5'" "O5'" 109.470 3.000
NIA "C5'" "O5'" P 120.500 3.000
NIA "O5'" P O8 108.200 3.000
NIA "O5'" P O6 108.200 3.000
NIA "O5'" P O7 108.200 3.000
NIA O8 P O6 119.900 3.000
NIA O8 P O7 119.900 3.000
NIA O6 P O7 119.900 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
NIA var_1 O71 N7 C4 N3 -0.043 20.000 1
NIA CONST_1 N7 C4 C5 N6 0.000 0.000 0
NIA CONST_2 C4 C5 N6 HN61 179.675 0.000 0
NIA CONST_3 N7 C4 N3 C2 180.000 0.000 0
NIA CONST_4 C4 N3 C2 N1 0.000 0.000 0
NIA CONST_5 N3 C2 N1 "C1'" 180.000 0.000 0
NIA CONST_6 C2 N1 C5 C4 0.000 0.000 0
NIA var_2 C2 N1 "C1'" "O4'" 22.008 20.000 1
NIA var_3 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
NIA var_4 "C1'" "C2'" "O2'" H2 -176.138 20.000 1
NIA var_5 "C1'" "C2'" "C3'" "O3'" 120.000 20.000 3
NIA var_6 "C2'" "C3'" "O3'" H1 65.323 20.000 1
NIA var_7 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
NIA var_8 "C1'" "O4'" "C4'" "C5'" 150.000 20.000 1
NIA var_9 "O4'" "C4'" "C3'" "C2'" -30.000 20.000 3
NIA var_10 "O4'" "C4'" "C5'" "O5'" 66.406 20.000 3
NIA var_11 "C4'" "C5'" "O5'" P -179.977 20.000 1
NIA var_12 "C5'" "O5'" P O7 -174.985 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
NIA chir_01 "C4'" "C5'" "C3'" "O4'" positiv
NIA chir_02 "C3'" "C4'" "O3'" "C2'" negativ
NIA chir_03 "C2'" "C3'" "O2'" "C1'" negativ
NIA chir_04 "C1'" "C2'" "O4'" N1 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
NIA plan-1 N1 0.020
NIA plan-1 "C1'" 0.020
NIA plan-1 C5 0.020
NIA plan-1 C2 0.020
NIA plan-1 C4 0.020
NIA plan-1 N3 0.020
NIA plan-1 N6 0.020
NIA plan-1 N7 0.020
NIA plan-1 H3 0.020
NIA plan-1 HN62 0.020
NIA plan-1 HN61 0.020
NIA plan-2 N6 0.020
NIA plan-2 C5 0.020
NIA plan-2 HN61 0.020
NIA plan-2 HN62 0.020
NIA plan-3 N7 0.020
NIA plan-3 C4 0.020
NIA plan-3 O72 0.020
NIA plan-3 O71 0.020
# ------------------------------------------------------
|
