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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
00A 00A '5'-O-[(S)-{[(4-chlorophenyl)carbonyl' non-polymer 48 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_00A
#
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
00A O2 O O -0.500 0.000 0.000 0.000
00A CC C C 0.000 -0.886 0.554 0.688
00A C1C C CR6 0.000 -0.576 1.787 1.438
00A C6C C CR16 0.000 -1.565 2.412 2.201
00A H6C H H 0.000 -2.564 1.995 2.240
00A C5C C CR16 0.000 -1.267 3.559 2.904
00A H5C H H 0.000 -2.030 4.038 3.505
00A C4C C CR6 0.000 0.007 4.101 2.845
00A CL4A CL CL 0.000 0.371 5.551 3.727
00A C3C C CR16 0.000 0.990 3.491 2.084
00A H3C H H 0.000 1.984 3.919 2.040
00A C2C C CR16 0.000 0.707 2.339 1.382
00A H2C H H 0.000 1.477 1.862 0.788
00A O3P O O2 -0.500 -2.036 0.063 0.739
00A P P P 0.000 -2.383 -1.320 -0.103
00A O2P O OP -0.500 -1.559 -2.420 0.454
00A O1P O OP -0.500 -2.011 -1.092 -1.520
00A "O5'" O O2 0.000 -3.940 -1.718 -0.014
00A "C5'" C CH2 0.000 -4.507 -2.807 -0.745
00A "H5'" H H 0.000 -4.011 -3.736 -0.457
00A "H5'A" H H 0.000 -4.369 -2.639 -1.815
00A "C4'" C CH1 0.000 -6.002 -2.908 -0.432
00A "H4'" H H 0.000 -6.162 -2.976 0.653
00A "O4'" O O2 0.000 -6.706 -1.769 -0.973
00A "C1'" C CH1 0.000 -8.086 -2.188 -1.072
00A "H1'" H H 0.000 -8.570 -2.143 -0.087
00A "C2'" C CH1 0.000 -8.022 -3.647 -1.575
00A "H2'" H H 0.000 -8.122 -3.682 -2.669
00A "O2'" O OH1 0.000 -9.038 -4.438 -0.955
00A "HO2'" H H 0.000 -8.944 -5.358 -1.234
00A "C3'" C CH1 0.000 -6.620 -4.131 -1.144
00A "H3'" H H 0.000 -6.022 -4.407 -2.024
00A "O3'" O OH1 0.000 -6.724 -5.236 -0.242
00A "HO3'" H H 0.000 -7.111 -5.992 -0.703
00A N9 N NR5 0.000 -8.806 -1.348 -2.033
00A C8 C CR15 0.000 -8.249 -0.591 -3.020
00A H8 H H 0.000 -7.187 -0.513 -3.218
00A N7 N NRD5 0.000 -9.181 0.023 -3.688
00A C5 C CR56 0.000 -10.392 -0.291 -3.169
00A C6 C CR6 0.000 -11.718 0.064 -3.467
00A N6 N NH2 0.000 -12.002 0.930 -4.508
00A HN6A H H 0.000 -12.962 1.185 -4.719
00A HN6 H H 0.000 -11.255 1.321 -5.073
00A N1 N NRD6 0.000 -12.694 -0.451 -2.726
00A C2 C CR16 0.000 -12.432 -1.277 -1.730
00A H2 H H 0.000 -13.257 -1.672 -1.150
00A N3 N NRD6 0.000 -11.206 -1.640 -1.415
00A C4 C CR56 0.000 -10.166 -1.176 -2.100
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
00A O2 n/a CC START
00A CC O2 O3P .
00A C1C CC C6C .
00A C6C C1C C5C .
00A H6C C6C . .
00A C5C C6C C4C .
00A H5C C5C . .
00A C4C C5C C3C .
00A CL4A C4C . .
00A C3C C4C C2C .
00A H3C C3C . .
00A C2C C3C H2C .
00A H2C C2C . .
00A O3P CC P .
00A P O3P "O5'" .
00A O2P P . .
00A O1P P . .
00A "O5'" P "C5'" .
00A "C5'" "O5'" "C4'" .
00A "H5'" "C5'" . .
00A "H5'A" "C5'" . .
00A "C4'" "C5'" "O4'" .
00A "H4'" "C4'" . .
00A "O4'" "C4'" "C1'" .
00A "C1'" "O4'" N9 .
00A "H1'" "C1'" . .
00A "C2'" "C1'" "C3'" .
00A "H2'" "C2'" . .
00A "O2'" "C2'" "HO2'" .
00A "HO2'" "O2'" . .
00A "C3'" "C2'" "O3'" .
00A "H3'" "C3'" . .
00A "O3'" "C3'" "HO3'" .
00A "HO3'" "O3'" . .
00A N9 "C1'" C8 .
00A C8 N9 N7 .
00A H8 C8 . .
00A N7 C8 C5 .
00A C5 N7 C6 .
00A C6 C5 N1 .
00A N6 C6 HN6 .
00A HN6A N6 . .
00A HN6 N6 . .
00A N1 C6 C2 .
00A C2 N1 N3 .
00A H2 C2 . .
00A N3 C2 C4 .
00A C4 N3 . END
00A C1C C2C . ADD
00A "C4'" "C3'" . ADD
00A N9 C4 . ADD
00A C4 C5 . 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
00A O2P P deloc 1.510 0.020
00A "O5'" P single 1.610 0.020
00A O1P P deloc 1.510 0.020
00A P O3P single 1.610 0.020
00A O3P CC deloc 1.454 0.020
00A CC O2 deloc 1.220 0.020
00A C1C CC single 1.500 0.020
00A C6C C1C double 1.390 0.020
00A C1C C2C single 1.390 0.020
00A C2C C3C double 1.390 0.020
00A H2C C2C single 1.083 0.020
00A C3C C4C single 1.390 0.020
00A H3C C3C single 1.083 0.020
00A C4C C5C double 1.390 0.020
00A CL4A C4C single 1.795 0.020
00A C5C C6C single 1.390 0.020
00A H5C C5C single 1.083 0.020
00A H6C C6C single 1.083 0.020
00A "C5'" "O5'" single 1.426 0.020
00A "C4'" "C5'" single 1.524 0.020
00A "H5'" "C5'" single 1.092 0.020
00A "H5'A" "C5'" single 1.092 0.020
00A "O4'" "C4'" single 1.426 0.020
00A "C4'" "C3'" single 1.524 0.020
00A "H4'" "C4'" single 1.099 0.020
00A "C3'" "C2'" single 1.524 0.020
00A "O3'" "C3'" single 1.432 0.020
00A "H3'" "C3'" single 1.099 0.020
00A "HO3'" "O3'" single 0.967 0.020
00A "O2'" "C2'" single 1.432 0.020
00A "C2'" "C1'" single 1.524 0.020
00A "H2'" "C2'" single 1.099 0.020
00A "HO2'" "O2'" single 0.967 0.020
00A N9 "C1'" single 1.485 0.020
00A "C1'" "O4'" single 1.426 0.020
00A "H1'" "C1'" single 1.099 0.020
00A N9 C4 single 1.337 0.020
00A C8 N9 single 1.337 0.020
00A C4 N3 double 1.355 0.020
00A C4 C5 single 1.490 0.020
00A C6 C5 double 1.490 0.020
00A C5 N7 single 1.350 0.020
00A N7 C8 double 1.350 0.020
00A H8 C8 single 1.083 0.020
00A N1 C6 single 1.350 0.020
00A N6 C6 single 1.355 0.020
00A HN6 N6 single 1.010 0.020
00A HN6A N6 single 1.010 0.020
00A C2 N1 double 1.337 0.020
00A N3 C2 single 1.337 0.020
00A H2 C2 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
00A O2 CC C1C 120.500 3.000
00A O2 CC O3P 119.000 3.000
00A C1C CC O3P 120.000 3.000
00A CC C1C C6C 120.000 3.000
00A CC C1C C2C 120.000 3.000
00A C6C C1C C2C 120.000 3.000
00A C1C C6C H6C 120.000 3.000
00A C1C C6C C5C 120.000 3.000
00A H6C C6C C5C 120.000 3.000
00A C6C C5C H5C 120.000 3.000
00A C6C C5C C4C 120.000 3.000
00A H5C C5C C4C 120.000 3.000
00A C5C C4C CL4A 120.000 3.000
00A C5C C4C C3C 120.000 3.000
00A CL4A C4C C3C 120.000 3.000
00A C4C C3C H3C 120.000 3.000
00A C4C C3C C2C 120.000 3.000
00A H3C C3C C2C 120.000 3.000
00A C3C C2C H2C 120.000 3.000
00A C3C C2C C1C 120.000 3.000
00A H2C C2C C1C 120.000 3.000
00A CC O3P P 120.000 3.000
00A O3P P O2P 108.200 3.000
00A O3P P O1P 108.200 3.000
00A O3P P "O5'" 102.600 3.000
00A O2P P O1P 119.900 3.000
00A O2P P "O5'" 108.200 3.000
00A O1P P "O5'" 108.200 3.000
00A P "O5'" "C5'" 120.500 3.000
00A "O5'" "C5'" "H5'" 109.470 3.000
00A "O5'" "C5'" "H5'A" 109.470 3.000
00A "O5'" "C5'" "C4'" 109.470 3.000
00A "H5'" "C5'" "H5'A" 107.900 3.000
00A "H5'" "C5'" "C4'" 109.470 3.000
00A "H5'A" "C5'" "C4'" 109.470 3.000
00A "C5'" "C4'" "H4'" 108.340 3.000
00A "C5'" "C4'" "O4'" 109.470 3.000
00A "C5'" "C4'" "C3'" 111.000 3.000
00A "H4'" "C4'" "O4'" 109.470 3.000
00A "H4'" "C4'" "C3'" 108.340 3.000
00A "O4'" "C4'" "C3'" 109.470 3.000
00A "C4'" "O4'" "C1'" 111.800 3.000
00A "O4'" "C1'" "H1'" 109.470 3.000
00A "O4'" "C1'" "C2'" 109.470 3.000
00A "O4'" "C1'" N9 109.470 3.000
00A "H1'" "C1'" "C2'" 108.340 3.000
00A "H1'" "C1'" N9 109.470 3.000
00A "C2'" "C1'" N9 109.470 3.000
00A "C1'" "C2'" "H2'" 108.340 3.000
00A "C1'" "C2'" "O2'" 109.470 3.000
00A "C1'" "C2'" "C3'" 111.000 3.000
00A "H2'" "C2'" "O2'" 109.470 3.000
00A "H2'" "C2'" "C3'" 108.340 3.000
00A "O2'" "C2'" "C3'" 109.470 3.000
00A "C2'" "O2'" "HO2'" 109.470 3.000
00A "C2'" "C3'" "H3'" 108.340 3.000
00A "C2'" "C3'" "O3'" 109.470 3.000
00A "C2'" "C3'" "C4'" 111.000 3.000
00A "H3'" "C3'" "O3'" 109.470 3.000
00A "H3'" "C3'" "C4'" 108.340 3.000
00A "O3'" "C3'" "C4'" 109.470 3.000
00A "C3'" "O3'" "HO3'" 109.470 3.000
00A "C1'" N9 C8 126.000 3.000
00A "C1'" N9 C4 126.000 3.000
00A C8 N9 C4 108.000 3.000
00A N9 C8 H8 126.000 3.000
00A N9 C8 N7 108.000 3.000
00A H8 C8 N7 126.000 3.000
00A C8 N7 C5 108.000 3.000
00A N7 C5 C6 132.000 3.000
00A N7 C5 C4 108.000 3.000
00A C6 C5 C4 120.000 3.000
00A C5 C6 N6 120.000 3.000
00A C5 C6 N1 120.000 3.000
00A N6 C6 N1 120.000 3.000
00A C6 N6 HN6A 120.000 3.000
00A C6 N6 HN6 120.000 3.000
00A HN6A N6 HN6 120.000 3.000
00A C6 N1 C2 120.000 3.000
00A N1 C2 H2 120.000 3.000
00A N1 C2 N3 120.000 3.000
00A H2 C2 N3 120.000 3.000
00A C2 N3 C4 120.000 3.000
00A N3 C4 N9 132.000 3.000
00A N3 C4 C5 120.000 3.000
00A N9 C4 C5 108.000 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
00A var_1 O2 CC C1C C6C 179.679 20.000 1
00A CONST_1 CC C1C C2C C3C 180.000 0.000 0
00A CONST_2 CC C1C C6C C5C 180.000 0.000 0
00A CONST_3 C1C C6C C5C C4C 0.000 0.000 0
00A CONST_4 C6C C5C C4C C3C 0.000 0.000 0
00A CONST_5 C5C C4C C3C C2C 0.000 0.000 0
00A CONST_6 C4C C3C C2C C1C 0.000 0.000 0
00A var_2 O2 CC O3P P -0.007 20.000 1
00A var_3 CC O3P P "O5'" -174.911 20.000 1
00A var_4 O3P P "O5'" "C5'" 174.739 20.000 1
00A var_5 P "O5'" "C5'" "C4'" 179.996 20.000 1
00A var_6 "O5'" "C5'" "C4'" "O4'" 67.960 20.000 3
00A var_7 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
00A var_8 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
00A var_9 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
00A var_10 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
00A var_11 "C1'" "C2'" "O2'" "HO2'" -176.131 20.000 1
00A var_12 "C1'" "C2'" "C3'" "O3'" 120.000 20.000 3
00A var_13 "C2'" "C3'" "O3'" "HO3'" 65.354 20.000 1
00A var_14 "O4'" "C1'" N9 C8 20.434 20.000 1
00A CONST_7 "C1'" N9 C4 N3 0.000 0.000 0
00A CONST_8 "C1'" N9 C8 N7 180.000 0.000 0
00A CONST_9 N9 C8 N7 C5 0.000 0.000 0
00A CONST_10 C8 N7 C5 C6 180.000 0.000 0
00A CONST_11 N7 C5 C6 N1 180.000 0.000 0
00A CONST_12 C5 C6 N6 HN6 0.030 0.000 0
00A CONST_13 C5 C6 N1 C2 0.000 0.000 0
00A CONST_14 C6 N1 C2 N3 0.000 0.000 0
00A CONST_15 N1 C2 N3 C4 0.000 0.000 0
00A CONST_16 C2 N3 C4 N9 180.000 0.000 0
00A CONST_17 N3 C4 C5 N7 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
00A chir_01 "C4'" "C5'" "C3'" "O4'" positiv
00A chir_02 "C3'" "C4'" "O3'" "C2'" negativ
00A chir_03 "C2'" "C3'" "O2'" "C1'" negativ
00A chir_04 "C1'" "C2'" "O4'" N9 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
00A plan-1 CC 0.020
00A plan-1 O3P 0.020
00A plan-1 C1C 0.020
00A plan-1 O2 0.020
00A plan-2 C1C 0.020
00A plan-2 CC 0.020
00A plan-2 C2C 0.020
00A plan-2 C6C 0.020
00A plan-2 C3C 0.020
00A plan-2 C4C 0.020
00A plan-2 C5C 0.020
00A plan-2 H2C 0.020
00A plan-2 H3C 0.020
00A plan-2 CL4A 0.020
00A plan-2 H5C 0.020
00A plan-2 H6C 0.020
00A plan-3 N9 0.020
00A plan-3 "C1'" 0.020
00A plan-3 C4 0.020
00A plan-3 C8 0.020
00A plan-3 N7 0.020
00A plan-3 C5 0.020
00A plan-3 N3 0.020
00A plan-3 C6 0.020
00A plan-3 N1 0.020
00A plan-3 C2 0.020
00A plan-3 H8 0.020
00A plan-3 N6 0.020
00A plan-3 H2 0.020
00A plan-3 HN6A 0.020
00A plan-3 HN6 0.020
00A plan-4 N6 0.020
00A plan-4 C6 0.020
00A plan-4 HN6 0.020
00A plan-4 HN6A 0.020
# ------------------------------------------------------
|
