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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
TLC TLC '2-O,3-ETHDIYL-ARABINOFURANOSYL-THYMI' non-polymer 39 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TLC
#
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
TLC O4 O O 0.000 0.000 0.000 0.000
TLC C4 C CR6 0.000 -1.194 -0.223 0.083
TLC C5 C CR6 0.000 -2.098 0.375 -0.828
TLC C5M C CH3 0.000 -1.593 1.291 -1.914
TLC H73 H H 0.000 -1.852 0.893 -2.861
TLC H72 H H 0.000 -2.033 2.248 -1.801
TLC H71 H H 0.000 -0.540 1.376 -1.843
TLC C6 C CR16 0.000 -3.417 0.111 -0.715
TLC H6 H H 0.000 -4.122 0.557 -1.405
TLC N3 N NR16 0.000 -1.669 -1.035 1.048
TLC HN3 H H 0.000 -1.013 -1.473 1.726
TLC C2 C CR6 0.000 -2.989 -1.281 1.138
TLC O2 O O 0.000 -3.402 -2.019 2.011
TLC N1 N NR6 0.000 -3.857 -0.722 0.276
TLC "C1'" C CH1 0.000 -5.289 -1.009 0.399
TLC "H1'" H H 0.000 -5.443 -2.034 0.764
TLC "O4'" O O2 0.000 -5.950 -0.823 -0.870
TLC "C2'" C CH1 0.000 -5.961 0.006 1.350
TLC "H2'" H H 0.000 -6.012 -0.353 2.387
TLC "C3'" C CT 0.000 -7.366 0.221 0.720
TLC "O3'" O OH1 0.000 -8.431 -0.115 1.610
TLC "HO3'" H H 0.000 -9.278 0.016 1.162
TLC C3L C CH2 0.000 -7.385 1.709 0.300
TLC H3L1 H H 0.000 -8.336 2.200 0.516
TLC H3L2 H H 0.000 -7.129 1.859 -0.751
TLC C2L C CH2 0.000 -6.275 2.314 1.194
TLC H2L2 H H 0.000 -6.624 2.518 2.209
TLC H2L1 H H 0.000 -5.849 3.225 0.768
TLC O2L O O2 0.000 -5.270 1.281 1.228
TLC "C4'" C CH1 0.000 -7.348 -0.656 -0.549
TLC "H4'" H H 0.000 -7.811 -1.632 -0.344
TLC "C5'" C CH2 0.000 -8.076 0.047 -1.695
TLC "H5''" H H 0.000 -7.554 0.973 -1.943
TLC "H5'" H H 0.000 -9.098 0.277 -1.389
TLC "O5'" O O2 0.000 -8.101 -0.808 -2.840
TLC P P P 0.000 -8.877 -0.009 -4.001
TLC OP3 O OP -0.666 -10.283 0.310 -3.540
TLC OP1 O OP -0.666 -8.142 1.277 -4.307
TLC OP2 O OP -0.666 -8.938 -0.864 -5.248
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
TLC O4 n/a C4 START
TLC C4 O4 N3 .
TLC C5 C4 C6 .
TLC C5M C5 H71 .
TLC H73 C5M . .
TLC H72 C5M . .
TLC H71 C5M . .
TLC C6 C5 H6 .
TLC H6 C6 . .
TLC N3 C4 C2 .
TLC HN3 N3 . .
TLC C2 N3 N1 .
TLC O2 C2 . .
TLC N1 C2 "C1'" .
TLC "C1'" N1 "C2'" .
TLC "H1'" "C1'" . .
TLC "O4'" "C1'" . .
TLC "C2'" "C1'" "C3'" .
TLC "H2'" "C2'" . .
TLC "C3'" "C2'" "C4'" .
TLC "O3'" "C3'" "HO3'" .
TLC "HO3'" "O3'" . .
TLC C3L "C3'" C2L .
TLC H3L1 C3L . .
TLC H3L2 C3L . .
TLC C2L C3L O2L .
TLC H2L2 C2L . .
TLC H2L1 C2L . .
TLC O2L C2L . .
TLC "C4'" "C3'" "C5'" .
TLC "H4'" "C4'" . .
TLC "C5'" "C4'" "O5'" .
TLC "H5''" "C5'" . .
TLC "H5'" "C5'" . .
TLC "O5'" "C5'" P .
TLC P "O5'" OP2 .
TLC OP3 P . .
TLC OP1 P . .
TLC OP2 P . END
TLC "C4'" "O4'" . ADD
TLC N1 C6 . ADD
TLC "C2'" O2L . 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
TLC OP1 P deloc 1.510 0.020
TLC OP2 P deloc 1.510 0.020
TLC OP3 P deloc 1.510 0.020
TLC P "O5'" single 1.610 0.020
TLC "O5'" "C5'" single 1.426 0.020
TLC "C5'" "C4'" single 1.524 0.020
TLC "H5'" "C5'" single 1.092 0.020
TLC "H5''" "C5'" single 1.092 0.020
TLC "C4'" "O4'" single 1.426 0.020
TLC "C4'" "C3'" single 1.524 0.020
TLC "H4'" "C4'" single 1.099 0.020
TLC "O4'" "C1'" single 1.426 0.020
TLC "C1'" N1 single 1.465 0.020
TLC "C2'" "C1'" single 1.524 0.020
TLC "H1'" "C1'" single 1.099 0.020
TLC N1 C6 single 1.337 0.020
TLC N1 C2 single 1.410 0.020
TLC C6 C5 double 1.390 0.020
TLC H6 C6 single 1.083 0.020
TLC O2 C2 double 1.250 0.020
TLC C2 N3 single 1.337 0.020
TLC N3 C4 single 1.337 0.020
TLC HN3 N3 single 1.040 0.020
TLC C4 O4 double 1.250 0.020
TLC C5 C4 single 1.487 0.020
TLC C5M C5 single 1.506 0.020
TLC H71 C5M single 1.059 0.020
TLC H72 C5M single 1.059 0.020
TLC H73 C5M single 1.059 0.020
TLC "C2'" O2L single 1.426 0.020
TLC "C3'" "C2'" single 1.524 0.020
TLC "H2'" "C2'" single 1.099 0.020
TLC O2L C2L single 1.426 0.020
TLC C2L C3L single 1.524 0.020
TLC C3L "C3'" single 1.524 0.020
TLC H3L1 C3L single 1.092 0.020
TLC H3L2 C3L single 1.092 0.020
TLC H2L1 C2L single 1.092 0.020
TLC H2L2 C2L single 1.092 0.020
TLC "O3'" "C3'" single 1.432 0.020
TLC "HO3'" "O3'" 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
TLC O4 C4 C5 120.000 3.000
TLC O4 C4 N3 120.000 3.000
TLC C5 C4 N3 120.000 3.000
TLC C4 C5 C5M 120.000 3.000
TLC C4 C5 C6 120.000 3.000
TLC C5M C5 C6 120.000 3.000
TLC C5 C5M H73 109.470 3.000
TLC C5 C5M H72 109.470 3.000
TLC C5 C5M H71 109.470 3.000
TLC H73 C5M H72 109.470 3.000
TLC H73 C5M H71 109.470 3.000
TLC H72 C5M H71 109.470 3.000
TLC C5 C6 H6 120.000 3.000
TLC C5 C6 N1 120.000 3.000
TLC H6 C6 N1 120.000 3.000
TLC C4 N3 HN3 120.000 3.000
TLC C4 N3 C2 120.000 3.000
TLC HN3 N3 C2 120.000 3.000
TLC N3 C2 O2 120.000 3.000
TLC N3 C2 N1 120.000 3.000
TLC O2 C2 N1 120.000 3.000
TLC C2 N1 "C1'" 120.000 3.000
TLC C2 N1 C6 120.000 3.000
TLC "C1'" N1 C6 120.000 3.000
TLC N1 "C1'" "H1'" 109.470 3.000
TLC N1 "C1'" "O4'" 109.470 3.000
TLC N1 "C1'" "C2'" 109.470 3.000
TLC "H1'" "C1'" "O4'" 109.470 3.000
TLC "H1'" "C1'" "C2'" 108.340 3.000
TLC "O4'" "C1'" "C2'" 109.470 3.000
TLC "C1'" "O4'" "C4'" 111.800 3.000
TLC "C1'" "C2'" "H2'" 108.340 3.000
TLC "C1'" "C2'" "C3'" 111.000 3.000
TLC "C1'" "C2'" O2L 109.470 3.000
TLC "H2'" "C2'" "C3'" 108.340 3.000
TLC "H2'" "C2'" O2L 109.470 3.000
TLC "C3'" "C2'" O2L 109.470 3.000
TLC "C2'" "C3'" C3L 111.000 3.000
TLC "C2'" "C3'" "O3'" 109.470 3.000
TLC "C2'" "C3'" "C4'" 111.000 3.000
TLC C3L "C3'" "O3'" 109.470 3.000
TLC C3L "C3'" "C4'" 111.000 3.000
TLC "O3'" "C3'" "C4'" 109.470 3.000
TLC "C3'" C3L H3L1 109.470 3.000
TLC "C3'" C3L H3L2 109.470 3.000
TLC "C3'" C3L C2L 111.000 3.000
TLC H3L1 C3L H3L2 107.900 3.000
TLC H3L1 C3L C2L 109.470 3.000
TLC H3L2 C3L C2L 109.470 3.000
TLC C3L C2L H2L2 109.470 3.000
TLC C3L C2L H2L1 109.470 3.000
TLC C3L C2L O2L 109.470 3.000
TLC H2L2 C2L H2L1 107.900 3.000
TLC H2L2 C2L O2L 109.470 3.000
TLC H2L1 C2L O2L 109.470 3.000
TLC C2L O2L "C2'" 111.800 3.000
TLC "C3'" "O3'" "HO3'" 109.470 3.000
TLC "C3'" "C4'" "H4'" 108.340 3.000
TLC "C3'" "C4'" "C5'" 111.000 3.000
TLC "C3'" "C4'" "O4'" 109.470 3.000
TLC "H4'" "C4'" "C5'" 108.340 3.000
TLC "H4'" "C4'" "O4'" 109.470 3.000
TLC "C5'" "C4'" "O4'" 109.470 3.000
TLC "C4'" "C5'" "H5''" 109.470 3.000
TLC "C4'" "C5'" "H5'" 109.470 3.000
TLC "C4'" "C5'" "O5'" 109.470 3.000
TLC "H5''" "C5'" "H5'" 107.900 3.000
TLC "H5''" "C5'" "O5'" 109.470 3.000
TLC "H5'" "C5'" "O5'" 109.470 3.000
TLC "C5'" "O5'" P 120.500 3.000
TLC "O5'" P OP3 108.200 3.000
TLC "O5'" P OP1 108.200 3.000
TLC "O5'" P OP2 108.200 3.000
TLC OP3 P OP1 119.900 3.000
TLC OP3 P OP2 119.900 3.000
TLC OP1 P OP2 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
TLC CONST_1 O4 C4 C5 C6 180.000 0.000 0
TLC var_1 C4 C5 C5M H71 -0.258 20.000 1
TLC CONST_2 C4 C5 C6 N1 0.000 0.000 0
TLC CONST_3 O4 C4 N3 C2 180.000 0.000 0
TLC CONST_4 C4 N3 C2 N1 0.000 0.000 0
TLC CONST_5 N3 C2 N1 "C1'" 180.000 0.000 0
TLC CONST_6 C2 N1 C6 C5 0.000 0.000 0
TLC var_2 C2 N1 "C1'" "C2'" 89.115 20.000 1
TLC var_3 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
TLC var_4 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
TLC var_5 "C1'" "C2'" O2L C2L 150.000 20.000 1
TLC var_6 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 1
TLC var_7 "C2'" "C3'" C3L C2L -30.000 20.000 1
TLC var_8 "C3'" C3L C2L O2L 30.000 20.000 3
TLC var_9 C3L C2L O2L "C2'" -30.000 20.000 1
TLC var_10 "C2'" "C3'" "O3'" "HO3'" -178.598 20.000 1
TLC var_11 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 1
TLC var_12 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
TLC var_13 "C3'" "C4'" "C5'" "O5'" -177.313 20.000 3
TLC var_14 "C4'" "C5'" "O5'" P -179.999 20.000 1
TLC var_15 "C5'" "O5'" P OP2 179.973 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
TLC chir_01 "C4'" "C5'" "O4'" "C3'" negativ
TLC chir_02 "C1'" "O4'" N1 "C2'" negativ
TLC chir_03 "C2'" "C1'" O2L "C3'" negativ
TLC chir_04 "C3'" "C4'" "C2'" C3L 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
TLC plan-1 N1 0.020
TLC plan-1 "C1'" 0.020
TLC plan-1 C6 0.020
TLC plan-1 C2 0.020
TLC plan-1 N3 0.020
TLC plan-1 C4 0.020
TLC plan-1 C5 0.020
TLC plan-1 H6 0.020
TLC plan-1 O2 0.020
TLC plan-1 HN3 0.020
TLC plan-1 O4 0.020
TLC plan-1 C5M 0.020
# ------------------------------------------------------
|
