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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
CMK CMK '. ' non-polymer 60 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMK
#
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
CMK O1Y O OC -0.500 0.000 0.000 0.000
CMK C1 C C 0.000 -1.048 -0.018 -0.683
CMK O1X O OC -0.500 -1.564 1.056 -1.064
CMK C2 C CT 0.000 -1.689 -1.331 -1.045
CMK C3 C CH2 0.000 -0.614 -2.418 -1.122
CMK H3C1 H H 0.000 -1.071 -3.368 -1.408
CMK H3C2 H H 0.000 -0.129 -2.526 -0.150
CMK C4 C CH1 0.000 0.429 -2.015 -2.172
CMK H4 H H 0.000 0.965 -1.117 -1.834
CMK O4 O OH1 0.000 1.357 -3.084 -2.361
CMK HC H H 0.000 1.800 -3.277 -1.524
CMK C5 C CH1 0.000 -0.293 -1.716 -3.490
CMK H5 H H 0.000 0.425 -1.314 -4.220
CMK O5 O OH1 0.000 -0.873 -2.918 -4.002
CMK HD H H 0.000 -0.177 -3.570 -4.156
CMK C6 C CH1 0.000 -1.392 -0.683 -3.233
CMK H6 H H 0.000 -0.945 0.232 -2.820
CMK C7 C CH1 0.000 -2.097 -0.355 -4.551
CMK H7 H H 0.000 -2.542 -1.269 -4.966
CMK O7 O OH1 0.000 -1.150 0.178 -5.478
CMK HE H H 0.000 -0.759 0.983 -5.112
CMK C8 C CH2 0.000 -3.197 0.679 -4.296
CMK H8C1 H H 0.000 -2.754 1.587 -3.882
CMK H8C2 H H 0.000 -3.920 0.272 -3.586
CMK O8 O OH1 0.000 -3.856 0.986 -5.525
CMK H8 H H 0.000 -4.550 1.639 -5.364
CMK O6 O O2 0.000 -2.341 -1.207 -2.308
CMK O2 O O2 0.000 -2.648 -1.684 -0.047
CMK PA P P 0.000 -3.818 -0.579 -0.117
CMK O1A O OP -0.500 -4.329 -0.486 -1.506
CMK O2A O OP -0.500 -3.279 0.738 0.303
CMK "O5'" O O2 0.000 -5.016 -1.006 0.869
CMK "C5'" C CH2 0.000 -6.018 0.008 0.764
CMK "H5'1" H H 0.000 -6.367 0.070 -0.270
CMK "H5'2" H H 0.000 -5.595 0.970 1.061
CMK "C4'" C CH1 0.000 -7.194 -0.338 1.680
CMK "H4'" H H 0.000 -7.640 -1.298 1.383
CMK "C3'" C CH1 0.000 -8.256 0.782 1.644
CMK "H3'" H H 0.000 -7.798 1.737 1.349
CMK "O3'" O OH1 0.000 -9.316 0.438 0.750
CMK HB H H 0.000 -9.971 1.149 0.739
CMK "C2'" C CH1 0.000 -8.775 0.856 3.098
CMK "H2'" H H 0.000 -8.575 1.848 3.527
CMK "O2'" O OH1 0.000 -10.173 0.563 3.147
CMK HA H H 0.000 -10.657 1.218 2.627
CMK "O4'" O O2 0.000 -6.759 -0.390 3.056
CMK "C1'" C CH1 0.000 -7.961 -0.226 3.841
CMK "H1'" H H 0.000 -8.524 -1.169 3.879
CMK N1C N NR6 0.000 -7.629 0.225 5.194
CMK C6C C CR16 0.000 -8.035 -0.506 6.271
CMK H6C H H 0.000 -8.607 -1.415 6.131
CMK C5C C CR16 0.000 -7.717 -0.083 7.516
CMK H5C H H 0.000 -8.021 -0.653 8.385
CMK C4C C CR6 0.000 -6.983 1.111 7.665
CMK N4C N NH2 0.000 -6.651 1.567 8.919
CMK H4C2 H H 0.000 -6.936 1.052 9.745
CMK H4C1 H H 0.000 -6.118 2.423 9.029
CMK N3C N NRD6 0.000 -6.609 1.789 6.588
CMK C2C C CR6 0.000 -6.925 1.357 5.369
CMK O2C O O 0.000 -6.570 1.999 4.394
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
CMK O1Y n/a C1 START
CMK C1 O1Y C2 .
CMK O1X C1 . .
CMK C2 C1 O2 .
CMK C3 C2 C4 .
CMK H3C1 C3 . .
CMK H3C2 C3 . .
CMK C4 C3 C5 .
CMK H4 C4 . .
CMK O4 C4 HC .
CMK HC O4 . .
CMK C5 C4 C6 .
CMK H5 C5 . .
CMK O5 C5 HD .
CMK HD O5 . .
CMK C6 C5 O6 .
CMK H6 C6 . .
CMK C7 C6 C8 .
CMK H7 C7 . .
CMK O7 C7 HE .
CMK HE O7 . .
CMK C8 C7 O8 .
CMK H8C1 C8 . .
CMK H8C2 C8 . .
CMK O8 C8 H8 .
CMK H8 O8 . .
CMK O6 C6 . .
CMK O2 C2 PA .
CMK PA O2 "O5'" .
CMK O1A PA . .
CMK O2A PA . .
CMK "O5'" PA "C5'" .
CMK "C5'" "O5'" "C4'" .
CMK "H5'1" "C5'" . .
CMK "H5'2" "C5'" . .
CMK "C4'" "C5'" "O4'" .
CMK "H4'" "C4'" . .
CMK "C3'" "C4'" "C2'" .
CMK "H3'" "C3'" . .
CMK "O3'" "C3'" HB .
CMK HB "O3'" . .
CMK "C2'" "C3'" "O2'" .
CMK "H2'" "C2'" . .
CMK "O2'" "C2'" HA .
CMK HA "O2'" . .
CMK "O4'" "C4'" "C1'" .
CMK "C1'" "O4'" N1C .
CMK "H1'" "C1'" . .
CMK N1C "C1'" C6C .
CMK C6C N1C C5C .
CMK H6C C6C . .
CMK C5C C6C C4C .
CMK H5C C5C . .
CMK C4C C5C N3C .
CMK N4C C4C H4C1 .
CMK H4C2 N4C . .
CMK H4C1 N4C . .
CMK N3C C4C C2C .
CMK C2C N3C O2C .
CMK O2C C2C . END
CMK N1C C2C . ADD
CMK "C1'" "C2'" . ADD
CMK O6 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
CMK N1C C2C single 1.410 0.020
CMK C6C N1C single 1.337 0.020
CMK N1C "C1'" single 1.465 0.020
CMK C2C N3C single 1.350 0.020
CMK O2C C2C double 1.250 0.020
CMK N3C C4C double 1.350 0.020
CMK C4C C5C single 1.390 0.020
CMK N4C C4C single 1.355 0.020
CMK C5C C6C double 1.390 0.020
CMK H5C C5C single 1.083 0.020
CMK H6C C6C single 1.083 0.020
CMK H4C1 N4C single 1.010 0.020
CMK H4C2 N4C single 1.010 0.020
CMK "C1'" "C2'" single 1.524 0.020
CMK "C1'" "O4'" single 1.426 0.020
CMK "H1'" "C1'" single 1.099 0.020
CMK "O2'" "C2'" single 1.432 0.020
CMK "C2'" "C3'" single 1.524 0.020
CMK "H2'" "C2'" single 1.099 0.020
CMK HA "O2'" single 0.967 0.020
CMK "C3'" "C4'" single 1.524 0.020
CMK "O3'" "C3'" single 1.432 0.020
CMK "H3'" "C3'" single 1.099 0.020
CMK "O4'" "C4'" single 1.426 0.020
CMK "C4'" "C5'" single 1.524 0.020
CMK "H4'" "C4'" single 1.099 0.020
CMK HB "O3'" single 0.967 0.020
CMK "C5'" "O5'" single 1.426 0.020
CMK "H5'1" "C5'" single 1.092 0.020
CMK "H5'2" "C5'" single 1.092 0.020
CMK "O5'" PA single 1.610 0.020
CMK O1A PA deloc 1.510 0.020
CMK O2A PA deloc 1.510 0.020
CMK PA O2 single 1.610 0.020
CMK O6 C2 single 1.426 0.020
CMK O6 C6 single 1.426 0.020
CMK O2 C2 single 1.426 0.020
CMK C3 C2 single 1.524 0.020
CMK C2 C1 single 1.507 0.020
CMK C4 C3 single 1.524 0.020
CMK H3C1 C3 single 1.092 0.020
CMK H3C2 C3 single 1.092 0.020
CMK O4 C4 single 1.432 0.020
CMK C5 C4 single 1.524 0.020
CMK H4 C4 single 1.099 0.020
CMK HC O4 single 0.967 0.020
CMK C6 C5 single 1.524 0.020
CMK O5 C5 single 1.432 0.020
CMK H5 C5 single 1.099 0.020
CMK C7 C6 single 1.524 0.020
CMK H6 C6 single 1.099 0.020
CMK C8 C7 single 1.524 0.020
CMK O7 C7 single 1.432 0.020
CMK H7 C7 single 1.099 0.020
CMK O1X C1 deloc 1.250 0.020
CMK C1 O1Y deloc 1.250 0.020
CMK HD O5 single 0.967 0.020
CMK O8 C8 single 1.432 0.020
CMK H8C1 C8 single 1.092 0.020
CMK H8C2 C8 single 1.092 0.020
CMK H8 O8 single 0.967 0.020
CMK HE O7 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
CMK O1Y C1 O1X 123.000 3.000
CMK O1Y C1 C2 118.500 3.000
CMK O1X C1 C2 118.500 3.000
CMK C1 C2 C3 109.470 3.000
CMK C1 C2 O2 109.470 3.000
CMK C1 C2 O6 109.470 3.000
CMK C3 C2 O2 109.470 3.000
CMK C3 C2 O6 109.470 3.000
CMK O2 C2 O6 109.500 3.000
CMK C2 C3 H3C1 109.470 3.000
CMK C2 C3 H3C2 109.470 3.000
CMK C2 C3 C4 111.000 3.000
CMK H3C1 C3 H3C2 107.900 3.000
CMK H3C1 C3 C4 109.470 3.000
CMK H3C2 C3 C4 109.470 3.000
CMK C3 C4 H4 108.340 3.000
CMK C3 C4 O4 109.470 3.000
CMK C3 C4 C5 111.000 3.000
CMK H4 C4 O4 109.470 3.000
CMK H4 C4 C5 108.340 3.000
CMK O4 C4 C5 109.470 3.000
CMK C4 O4 HC 109.470 3.000
CMK C4 C5 H5 108.340 3.000
CMK C4 C5 O5 109.470 3.000
CMK C4 C5 C6 111.000 3.000
CMK H5 C5 O5 109.470 3.000
CMK H5 C5 C6 108.340 3.000
CMK O5 C5 C6 109.470 3.000
CMK C5 O5 HD 109.470 3.000
CMK C5 C6 H6 108.340 3.000
CMK C5 C6 C7 111.000 3.000
CMK C5 C6 O6 109.470 3.000
CMK H6 C6 C7 108.340 3.000
CMK H6 C6 O6 109.470 3.000
CMK C7 C6 O6 109.470 3.000
CMK C6 C7 H7 108.340 3.000
CMK C6 C7 O7 109.470 3.000
CMK C6 C7 C8 111.000 3.000
CMK H7 C7 O7 109.470 3.000
CMK H7 C7 C8 108.340 3.000
CMK O7 C7 C8 109.470 3.000
CMK C7 O7 HE 109.470 3.000
CMK C7 C8 H8C1 109.470 3.000
CMK C7 C8 H8C2 109.470 3.000
CMK C7 C8 O8 109.470 3.000
CMK H8C1 C8 H8C2 107.900 3.000
CMK H8C1 C8 O8 109.470 3.000
CMK H8C2 C8 O8 109.470 3.000
CMK C8 O8 H8 109.470 3.000
CMK C6 O6 C2 111.800 3.000
CMK C2 O2 PA 120.000 3.000
CMK O2 PA O1A 108.200 3.000
CMK O2 PA O2A 108.200 3.000
CMK O2 PA "O5'" 102.600 3.000
CMK O1A PA O2A 119.900 3.000
CMK O1A PA "O5'" 108.200 3.000
CMK O2A PA "O5'" 108.200 3.000
CMK PA "O5'" "C5'" 120.500 3.000
CMK "O5'" "C5'" "H5'1" 109.470 3.000
CMK "O5'" "C5'" "H5'2" 109.470 3.000
CMK "O5'" "C5'" "C4'" 109.470 3.000
CMK "H5'1" "C5'" "H5'2" 107.900 3.000
CMK "H5'1" "C5'" "C4'" 109.470 3.000
CMK "H5'2" "C5'" "C4'" 109.470 3.000
CMK "C5'" "C4'" "H4'" 108.340 3.000
CMK "C5'" "C4'" "C3'" 111.000 3.000
CMK "C5'" "C4'" "O4'" 109.470 3.000
CMK "H4'" "C4'" "C3'" 108.340 3.000
CMK "H4'" "C4'" "O4'" 109.470 3.000
CMK "C3'" "C4'" "O4'" 109.470 3.000
CMK "C4'" "C3'" "H3'" 108.340 3.000
CMK "C4'" "C3'" "O3'" 109.470 3.000
CMK "C4'" "C3'" "C2'" 111.000 3.000
CMK "H3'" "C3'" "O3'" 109.470 3.000
CMK "H3'" "C3'" "C2'" 108.340 3.000
CMK "O3'" "C3'" "C2'" 109.470 3.000
CMK "C3'" "O3'" HB 109.470 3.000
CMK "C3'" "C2'" "H2'" 108.340 3.000
CMK "C3'" "C2'" "O2'" 109.470 3.000
CMK "C3'" "C2'" "C1'" 111.000 3.000
CMK "H2'" "C2'" "O2'" 109.470 3.000
CMK "H2'" "C2'" "C1'" 108.340 3.000
CMK "O2'" "C2'" "C1'" 109.470 3.000
CMK "C2'" "O2'" HA 109.470 3.000
CMK "C4'" "O4'" "C1'" 111.800 3.000
CMK "O4'" "C1'" "H1'" 109.470 3.000
CMK "O4'" "C1'" N1C 109.470 3.000
CMK "O4'" "C1'" "C2'" 109.470 3.000
CMK "H1'" "C1'" N1C 109.470 3.000
CMK "H1'" "C1'" "C2'" 108.340 3.000
CMK N1C "C1'" "C2'" 109.470 3.000
CMK "C1'" N1C C6C 120.000 3.000
CMK "C1'" N1C C2C 120.000 3.000
CMK C6C N1C C2C 120.000 3.000
CMK N1C C6C H6C 120.000 3.000
CMK N1C C6C C5C 120.000 3.000
CMK H6C C6C C5C 120.000 3.000
CMK C6C C5C H5C 120.000 3.000
CMK C6C C5C C4C 120.000 3.000
CMK H5C C5C C4C 120.000 3.000
CMK C5C C4C N4C 120.000 3.000
CMK C5C C4C N3C 120.000 3.000
CMK N4C C4C N3C 120.000 3.000
CMK C4C N4C H4C2 120.000 3.000
CMK C4C N4C H4C1 120.000 3.000
CMK H4C2 N4C H4C1 120.000 3.000
CMK C4C N3C C2C 120.000 3.000
CMK N3C C2C O2C 120.000 3.000
CMK N3C C2C N1C 120.000 3.000
CMK O2C C2C N1C 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
CMK var_1 O1Y C1 C2 O2 91.285 20.000 1
CMK var_2 C1 C2 C3 C4 -60.000 20.000 1
CMK var_3 C2 C3 C4 C5 -60.000 20.000 3
CMK var_4 C3 C4 O4 HC -59.940 20.000 1
CMK var_5 C3 C4 C5 C6 60.000 20.000 3
CMK var_6 C4 C5 O5 HD -59.977 20.000 1
CMK var_7 C4 C5 C6 O6 -60.000 20.000 3
CMK var_8 C5 C6 C7 C8 -179.968 20.000 3
CMK var_9 C6 C7 O7 HE -59.945 20.000 1
CMK var_10 C6 C7 C8 O8 -179.992 20.000 3
CMK var_11 C7 C8 O8 H8 -179.976 20.000 1
CMK var_12 C5 C6 O6 C2 60.000 20.000 1
CMK var_13 C6 O6 C2 C1 60.000 20.000 1
CMK var_14 C1 C2 O2 PA 65.445 20.000 1
CMK var_15 C2 O2 PA "O5'" 173.679 20.000 1
CMK var_16 O2 PA "O5'" "C5'" 179.990 20.000 1
CMK var_17 PA "O5'" "C5'" "C4'" 179.967 20.000 1
CMK var_18 "O5'" "C5'" "C4'" "O4'" 61.464 20.000 3
CMK var_19 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
CMK var_20 "C4'" "C3'" "O3'" HB -179.984 20.000 1
CMK var_21 "C4'" "C3'" "C2'" "O2'" -120.000 20.000 3
CMK var_22 "C3'" "C2'" "O2'" HA -61.414 20.000 1
CMK var_23 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
CMK var_24 "C4'" "O4'" "C1'" N1C -150.000 20.000 1
CMK var_25 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
CMK var_26 "O4'" "C1'" N1C C6C -122.987 20.000 1
CMK CONST_1 "C1'" N1C C2C N3C 180.000 0.000 0
CMK CONST_2 "C1'" N1C C6C C5C 180.000 0.000 0
CMK CONST_3 N1C C6C C5C C4C 0.000 0.000 0
CMK CONST_4 C6C C5C C4C N3C 0.000 0.000 0
CMK CONST_5 C5C C4C N4C H4C1 179.663 0.000 0
CMK CONST_6 C5C C4C N3C C2C 0.000 0.000 0
CMK CONST_7 C4C N3C C2C O2C 180.000 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
CMK chir_01 "C1'" N1C "C2'" "O4'" negativ
CMK chir_02 "C2'" "C1'" "O2'" "C3'" positiv
CMK chir_03 "C3'" "C2'" "C4'" "O3'" negativ
CMK chir_04 "C4'" "C3'" "O4'" "C5'" positiv
CMK chir_05 C2 O6 O2 C3 negativ
CMK chir_06 C4 C3 O4 C5 negativ
CMK chir_07 C5 C4 C6 O5 positiv
CMK chir_08 C6 O6 C5 C7 negativ
CMK chir_09 C7 C6 C8 O7 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
CMK plan-1 N1C 0.020
CMK plan-1 C2C 0.020
CMK plan-1 C6C 0.020
CMK plan-1 "C1'" 0.020
CMK plan-1 N3C 0.020
CMK plan-1 C4C 0.020
CMK plan-1 C5C 0.020
CMK plan-1 O2C 0.020
CMK plan-1 N4C 0.020
CMK plan-1 H5C 0.020
CMK plan-1 H6C 0.020
CMK plan-1 H4C2 0.020
CMK plan-1 H4C1 0.020
CMK plan-2 N4C 0.020
CMK plan-2 C4C 0.020
CMK plan-2 H4C1 0.020
CMK plan-2 H4C2 0.020
CMK plan-3 C1 0.020
CMK plan-3 C2 0.020
CMK plan-3 O1X 0.020
CMK plan-3 O1Y 0.020
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