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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
RMP RMP '2'-DEOXY-ADENOSINE-5'-RP-MONOMETHYLP' non-polymer 38 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RMP
#
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
RMP OP1 O O 0.000 0.000 0.000 0.000
RMP P P P 0.000 -0.018 -1.437 0.434
RMP OP3 O OH1 0.000 1.035 -1.794 1.608
RMP HOP3 H H 0.000 1.548 -1.091 2.032
RMP CMP C CH3 0.000 0.379 -2.584 -0.869
RMP HMP3 H H 0.000 0.060 -3.552 -0.589
RMP HMP2 H H 0.000 -0.115 -2.288 -1.756
RMP HMP1 H H 0.000 1.424 -2.584 -1.026
RMP "O5'" O O2 0.000 -1.429 -1.935 1.047
RMP "C5'" C CH2 0.000 -2.588 -2.014 0.237
RMP "H5'" H H 0.000 -2.657 -3.005 -0.216
RMP "H5''" H H 0.000 -2.543 -1.257 -0.549
RMP "C4'" C CH1 0.000 -3.807 -1.769 1.108
RMP "H4'" H H 0.000 -3.830 -2.511 1.918
RMP "C3'" C CH1 0.000 -5.120 -1.817 0.345
RMP "H3'" H H 0.000 -5.012 -1.329 -0.634
RMP "O3'" O OH1 0.000 -5.602 -3.136 0.186
RMP "HO3'" H H 0.000 -4.968 -3.645 -0.334
RMP "C2'" C CH2 0.000 -6.028 -1.004 1.241
RMP "H2'" H H 0.000 -6.469 -1.601 2.041
RMP "H2''" H H 0.000 -6.821 -0.500 0.685
RMP "C1'" C CH1 0.000 -5.086 0.034 1.840
RMP "H1'" H H 0.000 -5.297 0.120 2.915
RMP "O4'" O O2 0.000 -3.741 -0.450 1.673
RMP N9 N NR5 0.000 -5.205 1.360 1.232
RMP C4 C CR56 0.000 -5.999 2.391 1.654
RMP C5 C CR56 0.000 -5.762 3.424 0.763
RMP N7 N NRD5 0.000 -4.846 3.046 -0.187
RMP C8 C CR15 0.000 -4.533 1.806 0.123
RMP H8 H H 0.000 -3.825 1.206 -0.435
RMP N3 N NRD6 0.000 -6.832 2.401 2.706
RMP C2 C CR16 0.000 -7.450 3.598 2.808
RMP H2 H H 0.000 -8.144 3.698 3.633
RMP N1 N NRD6 0.000 -7.319 4.691 2.018
RMP C6 C CR6 0.000 -6.460 4.610 0.974
RMP N6 N NH2 0.000 -6.281 5.710 0.118
RMP H62 H H 0.000 -5.614 6.447 0.345
RMP H61 H H 0.000 -6.814 5.793 -0.747
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
RMP OP1 n/a P START
RMP P OP1 "O5'" .
RMP OP3 P HOP3 .
RMP HOP3 OP3 . .
RMP CMP P HMP1 .
RMP HMP3 CMP . .
RMP HMP2 CMP . .
RMP HMP1 CMP . .
RMP "O5'" P "C5'" .
RMP "C5'" "O5'" "C4'" .
RMP "H5'" "C5'" . .
RMP "H5''" "C5'" . .
RMP "C4'" "C5'" "C3'" .
RMP "H4'" "C4'" . .
RMP "C3'" "C4'" "C2'" .
RMP "H3'" "C3'" . .
RMP "O3'" "C3'" "HO3'" .
RMP "HO3'" "O3'" . .
RMP "C2'" "C3'" "C1'" .
RMP "H2'" "C2'" . .
RMP "H2''" "C2'" . .
RMP "C1'" "C2'" N9 .
RMP "H1'" "C1'" . .
RMP "O4'" "C1'" . .
RMP N9 "C1'" C4 .
RMP C4 N9 N3 .
RMP C5 C4 N7 .
RMP N7 C5 C8 .
RMP C8 N7 H8 .
RMP H8 C8 . .
RMP N3 C4 C2 .
RMP C2 N3 N1 .
RMP H2 C2 . .
RMP N1 C2 C6 .
RMP C6 N1 N6 .
RMP N6 C6 H61 .
RMP H62 N6 . .
RMP H61 N6 . END
RMP "C4'" "O4'" . ADD
RMP N9 C8 . ADD
RMP 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
RMP CMP P single 1.812 0.020
RMP P OP1 double 1.480 0.020
RMP "O5'" P single 1.610 0.020
RMP OP3 P single 1.610 0.020
RMP HMP1 CMP single 1.059 0.020
RMP HMP2 CMP single 1.059 0.020
RMP HMP3 CMP single 1.059 0.020
RMP "C5'" "O5'" single 1.426 0.020
RMP "C4'" "C5'" single 1.524 0.020
RMP "H5'" "C5'" single 1.092 0.020
RMP "H5''" "C5'" single 1.092 0.020
RMP "C4'" "O4'" single 1.426 0.020
RMP "C3'" "C4'" single 1.524 0.020
RMP "H4'" "C4'" single 1.099 0.020
RMP "O4'" "C1'" single 1.426 0.020
RMP N9 "C1'" single 1.485 0.020
RMP "C1'" "C2'" single 1.524 0.020
RMP "H1'" "C1'" single 1.099 0.020
RMP N9 C8 single 1.337 0.020
RMP C4 N9 single 1.337 0.020
RMP C8 N7 double 1.350 0.020
RMP H8 C8 single 1.083 0.020
RMP N7 C5 single 1.350 0.020
RMP C5 C6 double 1.490 0.020
RMP C5 C4 single 1.490 0.020
RMP N6 C6 single 1.355 0.020
RMP C6 N1 single 1.350 0.020
RMP H61 N6 single 1.010 0.020
RMP H62 N6 single 1.010 0.020
RMP N1 C2 double 1.337 0.020
RMP C2 N3 single 1.337 0.020
RMP H2 C2 single 1.083 0.020
RMP N3 C4 double 1.355 0.020
RMP "C2'" "C3'" single 1.524 0.020
RMP "O3'" "C3'" single 1.432 0.020
RMP "H3'" "C3'" single 1.099 0.020
RMP "H2'" "C2'" single 1.092 0.020
RMP "H2''" "C2'" single 1.092 0.020
RMP "HO3'" "O3'" single 0.967 0.020
RMP HOP3 OP3 single 0.967 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
RMP OP1 P OP3 109.500 3.000
RMP OP1 P CMP 109.500 3.000
RMP OP1 P "O5'" 109.500 3.000
RMP OP3 P CMP 109.500 3.000
RMP OP3 P "O5'" 109.500 3.000
RMP CMP P "O5'" 109.500 3.000
RMP P OP3 HOP3 120.000 3.000
RMP P CMP HMP3 109.500 3.000
RMP P CMP HMP2 109.500 3.000
RMP P CMP HMP1 109.500 3.000
RMP HMP3 CMP HMP2 109.470 3.000
RMP HMP3 CMP HMP1 109.470 3.000
RMP HMP2 CMP HMP1 109.470 3.000
RMP P "O5'" "C5'" 120.500 3.000
RMP "O5'" "C5'" "H5'" 109.470 3.000
RMP "O5'" "C5'" "H5''" 109.470 3.000
RMP "O5'" "C5'" "C4'" 109.470 3.000
RMP "H5'" "C5'" "H5''" 107.900 3.000
RMP "H5'" "C5'" "C4'" 109.470 3.000
RMP "H5''" "C5'" "C4'" 109.470 3.000
RMP "C5'" "C4'" "H4'" 108.340 3.000
RMP "C5'" "C4'" "C3'" 111.000 3.000
RMP "C5'" "C4'" "O4'" 109.470 3.000
RMP "H4'" "C4'" "C3'" 108.340 3.000
RMP "H4'" "C4'" "O4'" 109.470 3.000
RMP "C3'" "C4'" "O4'" 109.470 3.000
RMP "C4'" "C3'" "H3'" 108.340 3.000
RMP "C4'" "C3'" "O3'" 109.470 3.000
RMP "C4'" "C3'" "C2'" 111.000 3.000
RMP "H3'" "C3'" "O3'" 109.470 3.000
RMP "H3'" "C3'" "C2'" 108.340 3.000
RMP "O3'" "C3'" "C2'" 109.470 3.000
RMP "C3'" "O3'" "HO3'" 109.470 3.000
RMP "C3'" "C2'" "H2'" 109.470 3.000
RMP "C3'" "C2'" "H2''" 109.470 3.000
RMP "C3'" "C2'" "C1'" 111.000 3.000
RMP "H2'" "C2'" "H2''" 107.900 3.000
RMP "H2'" "C2'" "C1'" 109.470 3.000
RMP "H2''" "C2'" "C1'" 109.470 3.000
RMP "C2'" "C1'" "H1'" 108.340 3.000
RMP "C2'" "C1'" "O4'" 109.470 3.000
RMP "C2'" "C1'" N9 109.470 3.000
RMP "H1'" "C1'" "O4'" 109.470 3.000
RMP "H1'" "C1'" N9 109.470 3.000
RMP "O4'" "C1'" N9 109.470 3.000
RMP "C1'" "O4'" "C4'" 111.800 3.000
RMP "C1'" N9 C4 126.000 3.000
RMP "C1'" N9 C8 126.000 3.000
RMP C4 N9 C8 108.000 3.000
RMP N9 C4 C5 108.000 3.000
RMP N9 C4 N3 132.000 3.000
RMP C5 C4 N3 120.000 3.000
RMP C4 C5 N7 108.000 3.000
RMP C4 C5 C6 120.000 3.000
RMP N7 C5 C6 132.000 3.000
RMP C5 N7 C8 108.000 3.000
RMP N7 C8 H8 126.000 3.000
RMP N7 C8 N9 108.000 3.000
RMP H8 C8 N9 126.000 3.000
RMP C4 N3 C2 120.000 3.000
RMP N3 C2 H2 120.000 3.000
RMP N3 C2 N1 120.000 3.000
RMP H2 C2 N1 120.000 3.000
RMP C2 N1 C6 120.000 3.000
RMP N1 C6 N6 120.000 3.000
RMP N1 C6 C5 120.000 3.000
RMP N6 C6 C5 120.000 3.000
RMP C6 N6 H62 120.000 3.000
RMP C6 N6 H61 120.000 3.000
RMP H62 N6 H61 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
RMP var_1 OP1 P OP3 HOP3 6.081 20.000 1
RMP var_2 OP1 P CMP HMP1 77.483 20.000 1
RMP var_3 OP1 P "O5'" "C5'" 66.113 20.000 1
RMP var_4 P "O5'" "C5'" "C4'" -150.024 20.000 1
RMP var_5 "O5'" "C5'" "C4'" "C3'" 179.534 20.000 3
RMP var_6 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
RMP var_7 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
RMP var_8 "C4'" "C3'" "O3'" "HO3'" -62.325 20.000 1
RMP var_9 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
RMP var_10 "C3'" "C2'" "C1'" N9 90.000 20.000 3
RMP var_11 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
RMP var_12 "C2'" "C1'" N9 C4 92.542 20.000 1
RMP CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
RMP CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
RMP CONST_3 N9 C4 C5 N7 0.000 0.000 0
RMP CONST_4 C4 C5 C6 N1 0.000 0.000 0
RMP CONST_5 C4 C5 N7 C8 0.000 0.000 0
RMP CONST_6 C5 N7 C8 N9 0.000 0.000 0
RMP CONST_7 N9 C4 N3 C2 180.000 0.000 0
RMP CONST_8 C4 N3 C2 N1 0.000 0.000 0
RMP CONST_9 N3 C2 N1 C6 0.000 0.000 0
RMP CONST_10 C2 N1 C6 N6 180.000 0.000 0
RMP CONST_11 N1 C6 N6 H61 -94.578 0.000 0
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
RMP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
RMP chir_02 "C1'" "O4'" N9 "C2'" negativ
RMP chir_03 "C3'" "C4'" "C2'" "O3'" 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
RMP plan-1 N9 0.020
RMP plan-1 "C1'" 0.020
RMP plan-1 C8 0.020
RMP plan-1 C4 0.020
RMP plan-1 N7 0.020
RMP plan-1 H8 0.020
RMP plan-1 C5 0.020
RMP plan-1 C6 0.020
RMP plan-1 N1 0.020
RMP plan-1 C2 0.020
RMP plan-1 N3 0.020
RMP plan-1 N6 0.020
RMP plan-1 H2 0.020
RMP plan-1 H62 0.020
RMP plan-1 H61 0.020
RMP plan-2 N6 0.020
RMP plan-2 C6 0.020
RMP plan-2 H61 0.020
RMP plan-2 H62 0.020
# ------------------------------------------------------
|
