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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
MNP MNP '2-(3-NITROPHENYL)ACETIC ACID ' non-polymer 19 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MNP
#
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
MNP O2 O OC -0.500 0.000 0.000 0.000
MNP C1 C C 0.000 -1.144 0.158 -0.480
MNP O1 O OC -0.500 -1.631 1.306 -0.576
MNP C2 C CH2 0.000 -1.939 -1.036 -0.942
MNP H21 H H 0.000 -2.095 -1.716 -0.102
MNP H22 H H 0.000 -1.390 -1.555 -1.731
MNP "C1'" C CR6 0.000 -3.272 -0.577 -1.474
MNP "C6'" C CR16 0.000 -3.408 -0.257 -2.815
MNP "H6'" H H 0.000 -2.553 -0.337 -3.476
MNP "C5'" C CR16 0.000 -4.626 0.164 -3.318
MNP "H5'" H H 0.000 -4.721 0.411 -4.368
MNP "C4'" C CR16 0.000 -5.719 0.270 -2.486
MNP "H4'" H H 0.000 -6.672 0.599 -2.881
MNP "C3'" C CR6 0.000 -5.593 -0.050 -1.124
MNP "C2'" C CR16 0.000 -4.352 -0.484 -0.627
MNP "H2'" H H 0.000 -4.245 -0.742 0.419
MNP "N3'" N N 1.000 -6.654 0.049 -0.305
MNP "O3'" O O -1.000 -7.729 0.420 -0.741
MNP "O4'" O O 0.000 -6.539 -0.230 0.875
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
MNP O2 n/a C1 START
MNP C1 O2 C2 .
MNP O1 C1 . .
MNP C2 C1 "C1'" .
MNP H21 C2 . .
MNP H22 C2 . .
MNP "C1'" C2 "C6'" .
MNP "C6'" "C1'" "C5'" .
MNP "H6'" "C6'" . .
MNP "C5'" "C6'" "C4'" .
MNP "H5'" "C5'" . .
MNP "C4'" "C5'" "C3'" .
MNP "H4'" "C4'" . .
MNP "C3'" "C4'" "N3'" .
MNP "C2'" "C3'" "H2'" .
MNP "H2'" "C2'" . .
MNP "N3'" "C3'" "O4'" .
MNP "O3'" "N3'" . .
MNP "O4'" "N3'" . END
MNP "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
MNP C2 C1 single 1.510 0.020
MNP O1 C1 deloc 1.250 0.020
MNP C1 O2 deloc 1.250 0.020
MNP "C1'" C2 single 1.511 0.020
MNP H21 C2 single 1.092 0.020
MNP H22 C2 single 1.092 0.020
MNP "C1'" "C2'" double 1.390 0.020
MNP "C6'" "C1'" single 1.390 0.020
MNP "C2'" "C3'" single 1.390 0.020
MNP "H2'" "C2'" single 1.083 0.020
MNP "N3'" "C3'" single 1.400 0.020
MNP "C3'" "C4'" double 1.390 0.020
MNP "O3'" "N3'" single 1.400 0.020
MNP "O4'" "N3'" double 1.220 0.020
MNP "C4'" "C5'" single 1.390 0.020
MNP "H4'" "C4'" single 1.083 0.020
MNP "C5'" "C6'" double 1.390 0.020
MNP "H5'" "C5'" single 1.083 0.020
MNP "H6'" "C6'" 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
MNP O2 C1 O1 123.000 3.000
MNP O2 C1 C2 118.500 3.000
MNP O1 C1 C2 118.500 3.000
MNP C1 C2 H21 109.470 3.000
MNP C1 C2 H22 109.470 3.000
MNP C1 C2 "C1'" 109.470 3.000
MNP H21 C2 H22 107.900 3.000
MNP H21 C2 "C1'" 109.470 3.000
MNP H22 C2 "C1'" 109.470 3.000
MNP C2 "C1'" "C6'" 120.000 3.000
MNP C2 "C1'" "C2'" 120.000 3.000
MNP "C6'" "C1'" "C2'" 120.000 3.000
MNP "C1'" "C6'" "H6'" 120.000 3.000
MNP "C1'" "C6'" "C5'" 120.000 3.000
MNP "H6'" "C6'" "C5'" 120.000 3.000
MNP "C6'" "C5'" "H5'" 120.000 3.000
MNP "C6'" "C5'" "C4'" 120.000 3.000
MNP "H5'" "C5'" "C4'" 120.000 3.000
MNP "C5'" "C4'" "H4'" 120.000 3.000
MNP "C5'" "C4'" "C3'" 120.000 3.000
MNP "H4'" "C4'" "C3'" 120.000 3.000
MNP "C4'" "C3'" "C2'" 120.000 3.000
MNP "C4'" "C3'" "N3'" 120.000 3.000
MNP "C2'" "C3'" "N3'" 120.000 3.000
MNP "C3'" "C2'" "H2'" 120.000 3.000
MNP "C3'" "C2'" "C1'" 120.000 3.000
MNP "H2'" "C2'" "C1'" 120.000 3.000
MNP "C3'" "N3'" "O3'" 120.000 3.000
MNP "C3'" "N3'" "O4'" 120.000 3.000
MNP "O3'" "N3'" "O4'" 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
MNP var_1 O2 C1 C2 "C1'" 179.999 20.000 3
MNP var_2 C1 C2 "C1'" "C6'" 89.950 20.000 2
MNP CONST_1 C2 "C1'" "C2'" "C3'" 180.000 0.000 0
MNP CONST_2 C2 "C1'" "C6'" "C5'" 180.000 0.000 0
MNP CONST_3 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
MNP CONST_4 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
MNP CONST_5 "C5'" "C4'" "C3'" "N3'" 180.000 0.000 0
MNP CONST_6 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
MNP var_3 "C4'" "C3'" "N3'" "O4'" 179.980 20.000 1
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
MNP plan-1 C1 0.020
MNP plan-1 C2 0.020
MNP plan-1 O1 0.020
MNP plan-1 O2 0.020
MNP plan-2 "C1'" 0.020
MNP plan-2 C2 0.020
MNP plan-2 "C2'" 0.020
MNP plan-2 "C6'" 0.020
MNP plan-2 "C3'" 0.020
MNP plan-2 "C4'" 0.020
MNP plan-2 "C5'" 0.020
MNP plan-2 "H2'" 0.020
MNP plan-2 "N3'" 0.020
MNP plan-2 "H4'" 0.020
MNP plan-2 "H5'" 0.020
MNP plan-2 "H6'" 0.020
MNP plan-3 "N3'" 0.020
MNP plan-3 "C3'" 0.020
MNP plan-3 "O3'" 0.020
MNP plan-3 "O4'" 0.020
# ------------------------------------------------------
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