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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
NP NP '4-HYDROXY-3-NITROPHENYLACETYL-EPSILO' non-polymer 39 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NP
#
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
NP O4 O OC -0.500 0.000 0.000 0.000
NP C9 C C 0.000 -1.119 0.554 0.077
NP O3 O OC -0.500 -1.197 1.763 0.388
NP C8 C CH2 0.000 -2.372 -0.235 -0.204
NP H81 H H 0.000 -2.441 -1.069 0.498
NP H82 H H 0.000 -2.337 -0.621 -1.225
NP C7 C CH2 0.000 -3.593 0.672 -0.042
NP H71 H H 0.000 -3.521 1.506 -0.743
NP H72 H H 0.000 -3.626 1.058 0.979
NP C6 C CH2 0.000 -4.864 -0.128 -0.327
NP H61 H H 0.000 -4.933 -0.962 0.374
NP H62 H H 0.000 -4.829 -0.514 -1.348
NP C5 C CH2 0.000 -6.086 0.778 -0.165
NP H51 H H 0.000 -6.013 1.613 -0.866
NP H52 H H 0.000 -6.118 1.163 0.856
NP C4 C CH2 0.000 -7.358 -0.021 -0.451
NP H41 H H 0.000 -7.426 -0.857 0.249
NP H42 H H 0.000 -7.322 -0.406 -1.473
NP N3 N NH1 0.000 -8.527 0.846 -0.295
NP HN3 H H 0.000 -8.406 1.814 -0.035
NP C2 C C 0.000 -9.764 0.352 -0.499
NP O2 O O 0.000 -9.910 -0.809 -0.811
NP C1 C CH2 0.000 -10.967 1.247 -0.338
NP H11 H H 0.000 -10.895 2.082 -1.038
NP H12 H H 0.000 -10.999 1.632 0.683
NP "C1'" C CR6 0.000 -12.220 0.458 -0.620
NP "C6'" C CR16 0.000 -12.727 0.403 -1.904
NP "H6'" H H 0.000 -12.226 0.931 -2.706
NP "C5'" C CR6 0.000 -13.872 -0.324 -2.166
NP "N5'" N N 1.000 -14.411 -0.388 -3.543
NP ON2 O O 0.000 -13.842 0.198 -4.447
NP ON1 O O -1.000 -15.423 -1.024 -3.772
NP "C4'" C CR6 0.000 -14.520 -0.990 -1.136
NP "O4'" O OH1 0.000 -15.649 -1.700 -1.390
NP "HO4'" H H 0.000 -16.420 -1.126 -1.288
NP "C3'" C CR16 0.000 -14.012 -0.929 0.153
NP "H3'" H H 0.000 -14.516 -1.448 0.959
NP "C2'" C CR16 0.000 -12.863 -0.205 0.409
NP "H2'" H H 0.000 -12.466 -0.158 1.415
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
NP O4 n/a C9 START
NP C9 O4 C8 .
NP O3 C9 . .
NP C8 C9 C7 .
NP H81 C8 . .
NP H82 C8 . .
NP C7 C8 C6 .
NP H71 C7 . .
NP H72 C7 . .
NP C6 C7 C5 .
NP H61 C6 . .
NP H62 C6 . .
NP C5 C6 C4 .
NP H51 C5 . .
NP H52 C5 . .
NP C4 C5 N3 .
NP H41 C4 . .
NP H42 C4 . .
NP N3 C4 C2 .
NP HN3 N3 . .
NP C2 N3 C1 .
NP O2 C2 . .
NP C1 C2 "C1'" .
NP H11 C1 . .
NP H12 C1 . .
NP "C1'" C1 "C6'" .
NP "C6'" "C1'" "C5'" .
NP "H6'" "C6'" . .
NP "C5'" "C6'" "C4'" .
NP "N5'" "C5'" ON1 .
NP ON2 "N5'" . .
NP ON1 "N5'" . .
NP "C4'" "C5'" "C3'" .
NP "O4'" "C4'" "HO4'" .
NP "HO4'" "O4'" . .
NP "C3'" "C4'" "C2'" .
NP "H3'" "C3'" . .
NP "C2'" "C3'" "H2'" .
NP "H2'" "C2'" . END
NP "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
NP "C1'" "C2'" double 1.390 0.020
NP "C6'" "C1'" single 1.390 0.020
NP "C1'" C1 single 1.511 0.020
NP "C2'" "C3'" single 1.390 0.020
NP "H2'" "C2'" single 1.083 0.020
NP "C3'" "C4'" double 1.390 0.020
NP "H3'" "C3'" single 1.083 0.020
NP "O4'" "C4'" single 1.362 0.020
NP "C4'" "C5'" single 1.487 0.020
NP "HO4'" "O4'" single 0.967 0.020
NP "N5'" "C5'" single 1.400 0.020
NP "C5'" "C6'" double 1.390 0.020
NP ON1 "N5'" single 1.400 0.020
NP ON2 "N5'" double 1.220 0.020
NP "H6'" "C6'" single 1.083 0.020
NP C1 C2 single 1.510 0.020
NP H11 C1 single 1.092 0.020
NP H12 C1 single 1.092 0.020
NP O2 C2 double 1.220 0.020
NP C2 N3 single 1.330 0.020
NP N3 C4 single 1.450 0.020
NP HN3 N3 single 1.010 0.020
NP C4 C5 single 1.524 0.020
NP H41 C4 single 1.092 0.020
NP H42 C4 single 1.092 0.020
NP C5 C6 single 1.524 0.020
NP H51 C5 single 1.092 0.020
NP H52 C5 single 1.092 0.020
NP C6 C7 single 1.524 0.020
NP H61 C6 single 1.092 0.020
NP H62 C6 single 1.092 0.020
NP C7 C8 single 1.524 0.020
NP H71 C7 single 1.092 0.020
NP H72 C7 single 1.092 0.020
NP C8 C9 single 1.510 0.020
NP H81 C8 single 1.092 0.020
NP H82 C8 single 1.092 0.020
NP O3 C9 deloc 1.250 0.020
NP C9 O4 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
NP O4 C9 O3 123.000 3.000
NP O4 C9 C8 118.500 3.000
NP O3 C9 C8 118.500 3.000
NP C9 C8 H81 109.470 3.000
NP C9 C8 H82 109.470 3.000
NP C9 C8 C7 109.470 3.000
NP H81 C8 H82 107.900 3.000
NP H81 C8 C7 109.470 3.000
NP H82 C8 C7 109.470 3.000
NP C8 C7 H71 109.470 3.000
NP C8 C7 H72 109.470 3.000
NP C8 C7 C6 111.000 3.000
NP H71 C7 H72 107.900 3.000
NP H71 C7 C6 109.470 3.000
NP H72 C7 C6 109.470 3.000
NP C7 C6 H61 109.470 3.000
NP C7 C6 H62 109.470 3.000
NP C7 C6 C5 111.000 3.000
NP H61 C6 H62 107.900 3.000
NP H61 C6 C5 109.470 3.000
NP H62 C6 C5 109.470 3.000
NP C6 C5 H51 109.470 3.000
NP C6 C5 H52 109.470 3.000
NP C6 C5 C4 111.000 3.000
NP H51 C5 H52 107.900 3.000
NP H51 C5 C4 109.470 3.000
NP H52 C5 C4 109.470 3.000
NP C5 C4 H41 109.470 3.000
NP C5 C4 H42 109.470 3.000
NP C5 C4 N3 112.000 3.000
NP H41 C4 H42 107.900 3.000
NP H41 C4 N3 109.470 3.000
NP H42 C4 N3 109.470 3.000
NP C4 N3 HN3 118.500 3.000
NP C4 N3 C2 121.500 3.000
NP HN3 N3 C2 120.000 3.000
NP N3 C2 O2 123.000 3.000
NP N3 C2 C1 116.500 3.000
NP O2 C2 C1 120.500 3.000
NP C2 C1 H11 109.470 3.000
NP C2 C1 H12 109.470 3.000
NP C2 C1 "C1'" 109.470 3.000
NP H11 C1 H12 107.900 3.000
NP H11 C1 "C1'" 109.470 3.000
NP H12 C1 "C1'" 109.470 3.000
NP C1 "C1'" "C6'" 120.000 3.000
NP C1 "C1'" "C2'" 120.000 3.000
NP "C6'" "C1'" "C2'" 120.000 3.000
NP "C1'" "C6'" "H6'" 120.000 3.000
NP "C1'" "C6'" "C5'" 120.000 3.000
NP "H6'" "C6'" "C5'" 120.000 3.000
NP "C6'" "C5'" "N5'" 120.000 3.000
NP "C6'" "C5'" "C4'" 120.000 3.000
NP "N5'" "C5'" "C4'" 120.000 3.000
NP "C5'" "N5'" ON2 120.000 3.000
NP "C5'" "N5'" ON1 120.000 3.000
NP ON2 "N5'" ON1 120.000 3.000
NP "C5'" "C4'" "O4'" 120.000 3.000
NP "C5'" "C4'" "C3'" 120.000 3.000
NP "O4'" "C4'" "C3'" 120.000 3.000
NP "C4'" "O4'" "HO4'" 109.470 3.000
NP "C4'" "C3'" "H3'" 120.000 3.000
NP "C4'" "C3'" "C2'" 120.000 3.000
NP "H3'" "C3'" "C2'" 120.000 3.000
NP "C3'" "C2'" "H2'" 120.000 3.000
NP "C3'" "C2'" "C1'" 120.000 3.000
NP "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
NP var_1 O4 C9 C8 C7 -179.975 20.000 3
NP var_2 C9 C8 C7 C6 179.981 20.000 3
NP var_3 C8 C7 C6 C5 179.990 20.000 3
NP var_4 C7 C6 C5 C4 179.958 20.000 3
NP var_5 C6 C5 C4 N3 179.955 20.000 3
NP var_6 C5 C4 N3 C2 -179.974 20.000 3
NP CONST_1 C4 N3 C2 C1 180.000 0.000 0
NP var_7 N3 C2 C1 "C1'" 179.990 20.000 3
NP var_8 C2 C1 "C1'" "C6'" -90.248 20.000 2
NP CONST_2 C1 "C1'" "C2'" "C3'" 180.000 0.000 0
NP CONST_3 C1 "C1'" "C6'" "C5'" 180.000 0.000 0
NP CONST_4 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
NP var_9 "C6'" "C5'" "N5'" ON1 -179.671 20.000 1
NP CONST_5 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
NP var_10 "C5'" "C4'" "O4'" "HO4'" -89.966 20.000 1
NP CONST_6 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
NP CONST_7 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
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
NP plan-1 "C1'" 0.020
NP plan-1 "C2'" 0.020
NP plan-1 "C6'" 0.020
NP plan-1 C1 0.020
NP plan-1 "C3'" 0.020
NP plan-1 "C4'" 0.020
NP plan-1 "C5'" 0.020
NP plan-1 "H2'" 0.020
NP plan-1 "H3'" 0.020
NP plan-1 "O4'" 0.020
NP plan-1 "N5'" 0.020
NP plan-1 "H6'" 0.020
NP plan-2 "N5'" 0.020
NP plan-2 "C5'" 0.020
NP plan-2 ON1 0.020
NP plan-2 ON2 0.020
NP plan-3 C2 0.020
NP plan-3 C1 0.020
NP plan-3 O2 0.020
NP plan-3 N3 0.020
NP plan-3 HN3 0.020
NP plan-4 N3 0.020
NP plan-4 C2 0.020
NP plan-4 C4 0.020
NP plan-4 HN3 0.020
NP plan-5 C9 0.020
NP plan-5 C8 0.020
NP plan-5 O3 0.020
NP plan-5 O4 0.020
# ------------------------------------------------------
|
