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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
TCP TCP '5'-METHYLTHYMIDINE ' non-polymer 34 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TCP
#
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
TCP O4 O O 0.000 0.000 0.000 0.000
TCP C4 C CR6 0.000 -1.199 -0.199 -0.064
TCP N3 N NR16 0.000 -2.030 0.776 -0.483
TCP HN3 H H 0.000 -1.646 1.705 -0.750
TCP C2 C CR6 0.000 -3.356 0.553 -0.558
TCP O2 O O 0.000 -4.092 1.442 -0.937
TCP C5 C CR6 0.000 -1.735 -1.457 0.302
TCP C5M C CH3 0.000 -0.827 -2.565 0.773
TCP H73 H H 0.000 -1.099 -2.850 1.757
TCP H72 H H 0.000 -0.921 -3.398 0.126
TCP H71 H H 0.000 0.176 -2.226 0.769
TCP C6 C CR16 0.000 -3.068 -1.653 0.221
TCP H6 H H 0.000 -3.495 -2.609 0.495
TCP N1 N NR6 0.000 -3.876 -0.636 -0.210
TCP "C1'" C CH1 0.000 -5.323 -0.848 -0.296
TCP "H1'" H H 0.000 -5.570 -1.873 0.013
TCP "O4'" O O2 0.000 -5.770 -0.623 -1.643
TCP "C2'" C CH2 0.000 -6.059 0.163 0.605
TCP "H2'" H H 0.000 -5.370 0.866 1.077
TCP "H2''" H H 0.000 -6.655 -0.333 1.373
TCP "C3'" C CH1 0.000 -6.995 0.927 -0.366
TCP "H3'" H H 0.000 -6.541 1.877 -0.679
TCP "O3'" O OH1 0.000 -8.275 1.148 0.229
TCP "HO3'" H H 0.000 -8.171 1.689 1.023
TCP "C4'" C CH1 0.000 -7.093 -0.055 -1.560
TCP "H4'" H H 0.000 -7.837 -0.837 -1.357
TCP "C5'" C CH2 0.000 -7.441 0.695 -2.847
TCP "H5'" H H 0.000 -6.685 1.459 -3.038
TCP "H5''" H H 0.000 -8.418 1.171 -2.738
TCP "O5'" O O2 0.000 -7.477 -0.225 -3.939
TCP CP C CH3 0.000 -7.803 0.533 -5.107
TCP HP3 H H 0.000 -7.840 -0.111 -5.947
TCP HP2 H H 0.000 -8.747 0.996 -4.976
TCP HP1 H H 0.000 -7.065 1.276 -5.264
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
TCP O4 n/a C4 START
TCP C4 O4 C5 .
TCP N3 C4 C2 .
TCP HN3 N3 . .
TCP C2 N3 O2 .
TCP O2 C2 . .
TCP C5 C4 C6 .
TCP C5M C5 H71 .
TCP H73 C5M . .
TCP H72 C5M . .
TCP H71 C5M . .
TCP C6 C5 N1 .
TCP H6 C6 . .
TCP N1 C6 "C1'" .
TCP "C1'" N1 "C2'" .
TCP "H1'" "C1'" . .
TCP "O4'" "C1'" . .
TCP "C2'" "C1'" "C3'" .
TCP "H2'" "C2'" . .
TCP "H2''" "C2'" . .
TCP "C3'" "C2'" "C4'" .
TCP "H3'" "C3'" . .
TCP "O3'" "C3'" "HO3'" .
TCP "HO3'" "O3'" . .
TCP "C4'" "C3'" "C5'" .
TCP "H4'" "C4'" . .
TCP "C5'" "C4'" "O5'" .
TCP "H5'" "C5'" . .
TCP "H5''" "C5'" . .
TCP "O5'" "C5'" CP .
TCP CP "O5'" HP1 .
TCP HP3 CP . .
TCP HP2 CP . .
TCP HP1 CP . END
TCP "C4'" "O4'" . ADD
TCP N1 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
TCP CP "O5'" single 1.426 0.020
TCP HP1 CP single 1.059 0.020
TCP HP2 CP single 1.059 0.020
TCP HP3 CP single 1.059 0.020
TCP "O5'" "C5'" single 1.426 0.020
TCP "C5'" "C4'" single 1.524 0.020
TCP "H5'" "C5'" single 1.092 0.020
TCP "H5''" "C5'" single 1.092 0.020
TCP "C4'" "O4'" single 1.426 0.020
TCP "C4'" "C3'" single 1.524 0.020
TCP "H4'" "C4'" single 1.099 0.020
TCP "O4'" "C1'" single 1.426 0.020
TCP "O3'" "C3'" single 1.432 0.020
TCP "C3'" "C2'" single 1.524 0.020
TCP "H3'" "C3'" single 1.099 0.020
TCP "HO3'" "O3'" single 0.967 0.020
TCP "C2'" "C1'" single 1.524 0.020
TCP "H2'" "C2'" single 1.092 0.020
TCP "H2''" "C2'" single 1.092 0.020
TCP "C1'" N1 single 1.465 0.020
TCP "H1'" "C1'" single 1.099 0.020
TCP N1 C2 single 1.410 0.020
TCP N1 C6 single 1.337 0.020
TCP O2 C2 double 1.250 0.020
TCP C2 N3 single 1.337 0.020
TCP N3 C4 single 1.337 0.020
TCP HN3 N3 single 1.040 0.020
TCP C4 O4 double 1.250 0.020
TCP C5 C4 single 1.487 0.020
TCP C5M C5 single 1.506 0.020
TCP C6 C5 double 1.390 0.020
TCP H71 C5M single 1.059 0.020
TCP H72 C5M single 1.059 0.020
TCP H73 C5M single 1.059 0.020
TCP H6 C6 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
TCP O4 C4 N3 120.000 3.000
TCP O4 C4 C5 120.000 3.000
TCP N3 C4 C5 120.000 3.000
TCP C4 N3 HN3 120.000 3.000
TCP C4 N3 C2 120.000 3.000
TCP HN3 N3 C2 120.000 3.000
TCP N3 C2 O2 120.000 3.000
TCP N3 C2 N1 120.000 3.000
TCP O2 C2 N1 120.000 3.000
TCP C4 C5 C5M 120.000 3.000
TCP C4 C5 C6 120.000 3.000
TCP C5M C5 C6 120.000 3.000
TCP C5 C5M H73 109.470 3.000
TCP C5 C5M H72 109.470 3.000
TCP C5 C5M H71 109.470 3.000
TCP H73 C5M H72 109.470 3.000
TCP H73 C5M H71 109.470 3.000
TCP H72 C5M H71 109.470 3.000
TCP C5 C6 H6 120.000 3.000
TCP C5 C6 N1 120.000 3.000
TCP H6 C6 N1 120.000 3.000
TCP C6 N1 "C1'" 120.000 3.000
TCP C6 N1 C2 120.000 3.000
TCP "C1'" N1 C2 120.000 3.000
TCP N1 "C1'" "H1'" 109.470 3.000
TCP N1 "C1'" "O4'" 109.470 3.000
TCP N1 "C1'" "C2'" 109.470 3.000
TCP "H1'" "C1'" "O4'" 109.470 3.000
TCP "H1'" "C1'" "C2'" 108.340 3.000
TCP "O4'" "C1'" "C2'" 109.470 3.000
TCP "C1'" "O4'" "C4'" 111.800 3.000
TCP "C1'" "C2'" "H2'" 109.470 3.000
TCP "C1'" "C2'" "H2''" 109.470 3.000
TCP "C1'" "C2'" "C3'" 111.000 3.000
TCP "H2'" "C2'" "H2''" 107.900 3.000
TCP "H2'" "C2'" "C3'" 109.470 3.000
TCP "H2''" "C2'" "C3'" 109.470 3.000
TCP "C2'" "C3'" "H3'" 108.340 3.000
TCP "C2'" "C3'" "O3'" 109.470 3.000
TCP "C2'" "C3'" "C4'" 111.000 3.000
TCP "H3'" "C3'" "O3'" 109.470 3.000
TCP "H3'" "C3'" "C4'" 108.340 3.000
TCP "O3'" "C3'" "C4'" 109.470 3.000
TCP "C3'" "O3'" "HO3'" 109.470 3.000
TCP "C3'" "C4'" "H4'" 108.340 3.000
TCP "C3'" "C4'" "C5'" 111.000 3.000
TCP "C3'" "C4'" "O4'" 109.470 3.000
TCP "H4'" "C4'" "C5'" 108.340 3.000
TCP "H4'" "C4'" "O4'" 109.470 3.000
TCP "C5'" "C4'" "O4'" 109.470 3.000
TCP "C4'" "C5'" "H5'" 109.470 3.000
TCP "C4'" "C5'" "H5''" 109.470 3.000
TCP "C4'" "C5'" "O5'" 109.470 3.000
TCP "H5'" "C5'" "H5''" 107.900 3.000
TCP "H5'" "C5'" "O5'" 109.470 3.000
TCP "H5''" "C5'" "O5'" 109.470 3.000
TCP "C5'" "O5'" CP 111.800 3.000
TCP "O5'" CP HP3 109.470 3.000
TCP "O5'" CP HP2 109.470 3.000
TCP "O5'" CP HP1 109.470 3.000
TCP HP3 CP HP2 109.470 3.000
TCP HP3 CP HP1 109.470 3.000
TCP HP2 CP HP1 109.470 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
TCP CONST_1 O4 C4 N3 C2 180.000 0.000 0
TCP CONST_2 C4 N3 C2 O2 180.000 0.000 0
TCP CONST_3 O4 C4 C5 C6 180.000 0.000 0
TCP var_1 C4 C5 C5M H71 0.079 20.000 1
TCP CONST_4 C4 C5 C6 N1 0.000 0.000 0
TCP CONST_5 C5 C6 N1 "C1'" 180.000 0.000 0
TCP CONST_6 C6 N1 C2 N3 0.000 0.000 0
TCP var_2 C6 N1 "C1'" "C2'" 120.618 20.000 1
TCP var_3 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
TCP var_4 N1 "C1'" "C2'" "C3'" 120.000 20.000 3
TCP var_5 "C1'" "C2'" "C3'" "C4'" 30.000 20.000 3
TCP var_6 "C2'" "C3'" "O3'" "HO3'" 61.401 20.000 1
TCP var_7 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
TCP var_8 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
TCP var_9 "C3'" "C4'" "C5'" "O5'" 177.891 20.000 3
TCP var_10 "C4'" "C5'" "O5'" CP -179.910 20.000 1
TCP var_11 "C5'" "O5'" CP HP1 59.942 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
TCP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
TCP chir_02 "C3'" "C4'" "O3'" "C2'" negativ
TCP chir_03 "C1'" "O4'" "C2'" N1 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
TCP plan-1 N1 0.020
TCP plan-1 "C1'" 0.020
TCP plan-1 C2 0.020
TCP plan-1 C6 0.020
TCP plan-1 N3 0.020
TCP plan-1 C4 0.020
TCP plan-1 C5 0.020
TCP plan-1 O2 0.020
TCP plan-1 HN3 0.020
TCP plan-1 O4 0.020
TCP plan-1 C5M 0.020
TCP plan-1 H6 0.020
# ------------------------------------------------------
|
