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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
MPN MPN '"PHOSPHORIC ACID MONO-(2-AMINO-4-OXO' non-polymer 34 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPN
#
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
MPN O4 O O 0.000 0.000 0.000 0.000
MPN C4 C CR6 0.000 -0.494 0.907 0.656
MPN C9 C CR6 0.000 -1.825 1.309 0.426
MPN N5 N NH1 0.000 -2.611 0.683 -0.566
MPN H5 H H 0.000 -2.342 -0.209 -0.956
MPN C6 C CH1 0.000 -3.831 1.368 -1.015
MPN H6 H H 0.000 -3.606 2.213 -1.681
MPN "C1'" C C 0.000 -4.722 0.342 -1.685
MPN "S1'" S S1 0.000 -4.901 0.301 -3.273
MPN "C2'" C C 0.000 -5.422 -0.608 -0.794
MPN "S2'" S S1 0.000 -5.627 -2.145 -1.183
MPN N3 N NRD6 0.000 0.227 1.528 1.604
MPN C2 C CR6 0.000 -0.291 2.504 2.319
MPN N2 N NH2 0.000 0.479 3.113 3.278
MPN H22 H H 0.000 0.097 3.865 3.839
MPN H21 H H 0.000 1.435 2.814 3.431
MPN N1 N NR16 0.000 -1.574 2.917 2.133
MPN H1 H H 0.000 -1.963 3.686 2.715
MPN C10 C CR6 0.000 -2.352 2.320 1.177
MPN N8 N NH1 0.000 -3.656 2.726 0.971
MPN H8 H H 0.000 -3.976 3.624 1.304
MPN C7 C CH1 0.000 -4.571 1.820 0.255
MPN H7 H H 0.000 -5.496 2.349 -0.013
MPN "O3'" O O2 0.000 -4.865 0.710 1.100
MPN "C3'" C CH1 0.000 -5.934 -0.033 0.513
MPN "H3'" H H 0.000 -6.788 0.631 0.319
MPN "C4'" C CH2 0.000 -6.358 -1.165 1.451
MPN "H4'1" H H 0.000 -5.509 -1.830 1.623
MPN "H4'2" H H 0.000 -7.174 -1.729 0.994
MPN "O4'" O O2 0.000 -6.794 -0.616 2.694
MPN P P P 0.000 -7.223 -1.855 3.627
MPN O3P O OP -0.666 -7.697 -1.339 4.968
MPN O1P O OP -0.666 -6.033 -2.767 3.830
MPN O2P O OP -0.666 -8.341 -2.626 2.960
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
MPN O4 n/a C4 START
MPN C4 O4 N3 .
MPN C9 C4 N5 .
MPN N5 C9 C6 .
MPN H5 N5 . .
MPN C6 N5 "C1'" .
MPN H6 C6 . .
MPN "C1'" C6 "C2'" .
MPN "S1'" "C1'" . .
MPN "C2'" "C1'" "S2'" .
MPN "S2'" "C2'" . .
MPN N3 C4 C2 .
MPN C2 N3 N1 .
MPN N2 C2 H21 .
MPN H22 N2 . .
MPN H21 N2 . .
MPN N1 C2 C10 .
MPN H1 N1 . .
MPN C10 N1 N8 .
MPN N8 C10 C7 .
MPN H8 N8 . .
MPN C7 N8 "O3'" .
MPN H7 C7 . .
MPN "O3'" C7 "C3'" .
MPN "C3'" "O3'" "C4'" .
MPN "H3'" "C3'" . .
MPN "C4'" "C3'" "O4'" .
MPN "H4'1" "C4'" . .
MPN "H4'2" "C4'" . .
MPN "O4'" "C4'" P .
MPN P "O4'" O2P .
MPN O3P P . .
MPN O1P P . .
MPN O2P P . END
MPN "C3'" "C2'" . ADD
MPN C7 C6 . ADD
MPN C10 C9 . 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
MPN O3P P deloc 1.510 0.020
MPN O1P P deloc 1.510 0.020
MPN O2P P deloc 1.510 0.020
MPN P "O4'" single 1.610 0.020
MPN "O4'" "C4'" single 1.426 0.020
MPN "C4'" "C3'" single 1.524 0.020
MPN "H4'1" "C4'" single 1.092 0.020
MPN "H4'2" "C4'" single 1.092 0.020
MPN "C3'" "C2'" single 1.500 0.020
MPN "C3'" "O3'" single 1.426 0.020
MPN "H3'" "C3'" single 1.099 0.020
MPN "S2'" "C2'" double 1.565 0.020
MPN "C2'" "C1'" single 1.460 0.020
MPN "O3'" C7 single 1.426 0.020
MPN C7 C6 single 1.524 0.020
MPN C7 N8 single 1.450 0.020
MPN H7 C7 single 1.099 0.020
MPN "C1'" C6 single 1.500 0.020
MPN C6 N5 single 1.450 0.020
MPN H6 C6 single 1.099 0.020
MPN "S1'" "C1'" double 1.565 0.020
MPN N5 C9 single 1.350 0.020
MPN H5 N5 single 1.010 0.020
MPN N8 C10 single 1.350 0.020
MPN H8 N8 single 1.010 0.020
MPN C10 C9 double 1.487 0.020
MPN C10 N1 single 1.337 0.020
MPN C9 C4 single 1.487 0.020
MPN C4 O4 double 1.250 0.020
MPN N3 C4 single 1.350 0.020
MPN C2 N3 double 1.350 0.020
MPN N1 C2 single 1.337 0.020
MPN N2 C2 single 1.355 0.020
MPN H1 N1 single 1.040 0.020
MPN H21 N2 single 1.010 0.020
MPN H22 N2 single 1.010 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
MPN O4 C4 C9 120.000 3.000
MPN O4 C4 N3 120.000 3.000
MPN C9 C4 N3 120.000 3.000
MPN C4 C9 N5 120.000 3.000
MPN C4 C9 C10 120.000 3.000
MPN N5 C9 C10 120.000 3.000
MPN C9 N5 H5 120.000 3.000
MPN C9 N5 C6 120.000 3.000
MPN H5 N5 C6 118.500 3.000
MPN N5 C6 H6 108.550 3.000
MPN N5 C6 "C1'" 111.600 3.000
MPN N5 C6 C7 110.000 3.000
MPN H6 C6 "C1'" 108.810 3.000
MPN H6 C6 C7 108.340 3.000
MPN "C1'" C6 C7 109.470 3.000
MPN C6 "C1'" "S1'" 120.000 3.000
MPN C6 "C1'" "C2'" 120.000 3.000
MPN "S1'" "C1'" "C2'" 120.000 3.000
MPN "C1'" "C2'" "S2'" 120.000 3.000
MPN "C1'" "C2'" "C3'" 120.000 3.000
MPN "S2'" "C2'" "C3'" 120.000 3.000
MPN C4 N3 C2 120.000 3.000
MPN N3 C2 N2 120.000 3.000
MPN N3 C2 N1 120.000 3.000
MPN N2 C2 N1 120.000 3.000
MPN C2 N2 H22 120.000 3.000
MPN C2 N2 H21 120.000 3.000
MPN H22 N2 H21 120.000 3.000
MPN C2 N1 H1 120.000 3.000
MPN C2 N1 C10 120.000 3.000
MPN H1 N1 C10 120.000 3.000
MPN N1 C10 N8 120.000 3.000
MPN N1 C10 C9 120.000 3.000
MPN N8 C10 C9 120.000 3.000
MPN C10 N8 H8 120.000 3.000
MPN C10 N8 C7 120.000 3.000
MPN H8 N8 C7 118.500 3.000
MPN N8 C7 H7 108.550 3.000
MPN N8 C7 "O3'" 109.500 3.000
MPN N8 C7 C6 110.000 3.000
MPN H7 C7 "O3'" 109.470 3.000
MPN H7 C7 C6 108.340 3.000
MPN "O3'" C7 C6 109.470 3.000
MPN C7 "O3'" "C3'" 111.800 3.000
MPN "O3'" "C3'" "H3'" 109.470 3.000
MPN "O3'" "C3'" "C4'" 109.470 3.000
MPN "O3'" "C3'" "C2'" 109.470 3.000
MPN "H3'" "C3'" "C4'" 108.340 3.000
MPN "H3'" "C3'" "C2'" 108.810 3.000
MPN "C4'" "C3'" "C2'" 109.470 3.000
MPN "C3'" "C4'" "H4'1" 109.470 3.000
MPN "C3'" "C4'" "H4'2" 109.470 3.000
MPN "C3'" "C4'" "O4'" 109.470 3.000
MPN "H4'1" "C4'" "H4'2" 107.900 3.000
MPN "H4'1" "C4'" "O4'" 109.470 3.000
MPN "H4'2" "C4'" "O4'" 109.470 3.000
MPN "C4'" "O4'" P 120.500 3.000
MPN "O4'" P O3P 108.200 3.000
MPN "O4'" P O1P 108.200 3.000
MPN "O4'" P O2P 108.200 3.000
MPN O3P P O1P 119.900 3.000
MPN O3P P O2P 119.900 3.000
MPN O1P P O2P 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
MPN CONST_1 O4 C4 C9 N5 0.000 0.000 0
MPN var_1 C4 C9 N5 C6 -150.000 20.000 1
MPN var_2 C9 N5 C6 "C1'" -150.000 20.000 3
MPN var_3 N5 C6 "C1'" "C2'" 60.000 20.000 3
MPN var_4 C6 "C1'" "C2'" "S2'" -150.000 20.000 1
MPN CONST_2 O4 C4 N3 C2 180.000 0.000 0
MPN CONST_3 C4 N3 C2 N1 0.000 0.000 0
MPN CONST_4 N3 C2 N2 H21 0.061 0.000 0
MPN CONST_5 N3 C2 N1 C10 0.000 0.000 0
MPN CONST_6 C2 N1 C10 N8 180.000 0.000 0
MPN CONST_7 N1 C10 C9 C4 0.000 0.000 0
MPN var_5 N1 C10 N8 C7 -150.000 20.000 1
MPN var_6 C10 N8 C7 "O3'" 60.000 20.000 3
MPN var_7 N8 C7 C6 N5 60.000 20.000 3
MPN var_8 N8 C7 "O3'" "C3'" 180.000 20.000 1
MPN var_9 C7 "O3'" "C3'" "C4'" 180.000 20.000 1
MPN var_10 "O3'" "C3'" "C2'" "C1'" -60.000 20.000 3
MPN var_11 "O3'" "C3'" "C4'" "O4'" 59.996 20.000 3
MPN var_12 "C3'" "C4'" "O4'" P 179.996 20.000 1
MPN var_13 "C4'" "O4'" P O2P -60.000 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
MPN chir_01 "C3'" "C4'" "C2'" "O3'" positiv
MPN chir_02 C7 "O3'" C6 N8 positiv
MPN chir_03 C6 C7 "C1'" N5 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
MPN plan-1 "C2'" 0.020
MPN plan-1 "C3'" 0.020
MPN plan-1 "S2'" 0.020
MPN plan-1 "C1'" 0.020
MPN plan-2 "C1'" 0.020
MPN plan-2 "C2'" 0.020
MPN plan-2 C6 0.020
MPN plan-2 "S1'" 0.020
MPN plan-3 N5 0.020
MPN plan-3 C6 0.020
MPN plan-3 C9 0.020
MPN plan-3 H5 0.020
MPN plan-4 N8 0.020
MPN plan-4 C7 0.020
MPN plan-4 C10 0.020
MPN plan-4 H8 0.020
MPN plan-5 C10 0.020
MPN plan-5 N8 0.020
MPN plan-5 C9 0.020
MPN plan-5 N1 0.020
MPN plan-5 C4 0.020
MPN plan-5 N3 0.020
MPN plan-5 C2 0.020
MPN plan-5 N5 0.020
MPN plan-5 O4 0.020
MPN plan-5 N2 0.020
MPN plan-5 H1 0.020
MPN plan-5 H8 0.020
MPN plan-5 H5 0.020
MPN plan-5 H22 0.020
MPN plan-5 H21 0.020
MPN plan-6 N2 0.020
MPN plan-6 C2 0.020
MPN plan-6 H21 0.020
MPN plan-6 H22 0.020
# ------------------------------------------------------
|
