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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
MTP MTP '2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-' non-polymer 34 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MTP
#
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
MTP "O3'" O OH1 0.000 0.000 0.000 0.000
MTP H3 H H 0.000 0.685 -0.661 -0.169
MTP "C3'" C CH1 0.000 -1.213 -0.657 0.372
MTP "H3'" H H 0.000 -1.069 -1.241 1.292
MTP "C4'" C CH1 0.000 -1.708 -1.568 -0.775
MTP "H4'" H H 0.000 -1.310 -1.219 -1.738
MTP "C5'" C CH2 0.000 -1.294 -3.019 -0.523
MTP "H5'1" H H 0.000 -1.757 -3.374 0.401
MTP "H5'2" H H 0.000 -0.208 -3.077 -0.429
MTP "O5'" O OH1 0.000 -1.724 -3.833 -1.615
MTP "H5'" H H 0.000 -1.462 -4.750 -1.455
MTP "C2'" C CH1 0.000 -2.354 0.371 0.555
MTP "H2'" H H 0.000 -2.778 0.299 1.566
MTP "O2'" O OH1 0.000 -1.879 1.695 0.305
MTP H1 H H 0.000 -1.182 1.912 0.939
MTP "C1'" C CH1 0.000 -3.403 -0.044 -0.501
MTP "H1'" H H 0.000 -3.269 0.540 -1.422
MTP "O4'" O O2 0.000 -3.146 -1.443 -0.751
MTP N9 N NR5 0.000 -4.758 0.140 0.026
MTP C4 C CR56 0.000 -5.495 1.297 -0.016
MTP C5 C CR56 0.000 -6.717 0.999 0.610
MTP N7 N NRD5 0.000 -6.667 -0.300 0.987
MTP C8 C CR15 0.000 -5.517 -0.805 0.649
MTP H8 H H 0.000 -5.207 -1.826 0.835
MTP N3 N NRD6 0.000 -5.292 2.522 -0.487
MTP C2 C CR16 0.000 -6.222 3.447 -0.375
MTP H2 H H 0.000 -6.023 4.436 -0.770
MTP N1 N NRD6 0.000 -7.388 3.215 0.200
MTP C6 C CR6 0.000 -7.682 2.018 0.701
MTP S6 S S2 0.000 -9.240 1.720 1.466
MTP CS C CH3 0.000 -9.998 3.352 1.283
MTP HS3 H H 0.000 -10.973 3.349 1.704
MTP HS2 H H 0.000 -9.410 4.083 1.781
MTP HS1 H H 0.000 -10.068 3.607 0.254
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
MTP "O3'" n/a "C3'" START
MTP H3 "O3'" . .
MTP "C3'" "O3'" "C2'" .
MTP "H3'" "C3'" . .
MTP "C4'" "C3'" "C5'" .
MTP "H4'" "C4'" . .
MTP "C5'" "C4'" "O5'" .
MTP "H5'1" "C5'" . .
MTP "H5'2" "C5'" . .
MTP "O5'" "C5'" "H5'" .
MTP "H5'" "O5'" . .
MTP "C2'" "C3'" "C1'" .
MTP "H2'" "C2'" . .
MTP "O2'" "C2'" H1 .
MTP H1 "O2'" . .
MTP "C1'" "C2'" N9 .
MTP "H1'" "C1'" . .
MTP "O4'" "C1'" . .
MTP N9 "C1'" C4 .
MTP C4 N9 N3 .
MTP C5 C4 N7 .
MTP N7 C5 C8 .
MTP C8 N7 H8 .
MTP H8 C8 . .
MTP N3 C4 C2 .
MTP C2 N3 N1 .
MTP H2 C2 . .
MTP N1 C2 C6 .
MTP C6 N1 S6 .
MTP S6 C6 CS .
MTP CS S6 HS1 .
MTP HS3 CS . .
MTP HS2 CS . .
MTP HS1 CS . END
MTP "C4'" "O4'" . ADD
MTP N9 C8 . ADD
MTP 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
MTP "O5'" "C5'" single 1.432 0.020
MTP "H5'" "O5'" single 0.967 0.020
MTP "C5'" "C4'" single 1.524 0.020
MTP "H5'1" "C5'" single 1.092 0.020
MTP "H5'2" "C5'" single 1.092 0.020
MTP "C4'" "O4'" single 1.426 0.020
MTP "C4'" "C3'" single 1.524 0.020
MTP "H4'" "C4'" single 1.099 0.020
MTP "O4'" "C1'" single 1.426 0.020
MTP N9 "C1'" single 1.485 0.020
MTP "C1'" "C2'" single 1.524 0.020
MTP "H1'" "C1'" single 1.099 0.020
MTP N9 C8 single 1.337 0.020
MTP C4 N9 single 1.337 0.020
MTP C8 N7 double 1.350 0.020
MTP H8 C8 single 1.083 0.020
MTP N7 C5 single 1.350 0.020
MTP C5 C6 double 1.490 0.020
MTP C5 C4 single 1.490 0.020
MTP S6 C6 single 1.695 0.020
MTP C6 N1 single 1.350 0.020
MTP CS S6 single 1.762 0.020
MTP HS1 CS single 1.059 0.020
MTP HS2 CS single 1.059 0.020
MTP HS3 CS single 1.059 0.020
MTP N1 C2 double 1.337 0.020
MTP C2 N3 single 1.337 0.020
MTP H2 C2 single 1.083 0.020
MTP N3 C4 double 1.355 0.020
MTP "O2'" "C2'" single 1.432 0.020
MTP "C2'" "C3'" single 1.524 0.020
MTP "H2'" "C2'" single 1.099 0.020
MTP H1 "O2'" single 0.967 0.020
MTP "C3'" "O3'" single 1.432 0.020
MTP "H3'" "C3'" single 1.099 0.020
MTP H3 "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
MTP H3 "O3'" "C3'" 109.470 3.000
MTP "O3'" "C3'" "H3'" 109.470 3.000
MTP "O3'" "C3'" "C4'" 109.470 3.000
MTP "O3'" "C3'" "C2'" 109.470 3.000
MTP "H3'" "C3'" "C4'" 108.340 3.000
MTP "H3'" "C3'" "C2'" 108.340 3.000
MTP "C4'" "C3'" "C2'" 111.000 3.000
MTP "C3'" "C4'" "H4'" 108.340 3.000
MTP "C3'" "C4'" "C5'" 111.000 3.000
MTP "C3'" "C4'" "O4'" 109.470 3.000
MTP "H4'" "C4'" "C5'" 108.340 3.000
MTP "H4'" "C4'" "O4'" 109.470 3.000
MTP "C5'" "C4'" "O4'" 109.470 3.000
MTP "C4'" "C5'" "H5'1" 109.470 3.000
MTP "C4'" "C5'" "H5'2" 109.470 3.000
MTP "C4'" "C5'" "O5'" 109.470 3.000
MTP "H5'1" "C5'" "H5'2" 107.900 3.000
MTP "H5'1" "C5'" "O5'" 109.470 3.000
MTP "H5'2" "C5'" "O5'" 109.470 3.000
MTP "C5'" "O5'" "H5'" 109.470 3.000
MTP "C3'" "C2'" "H2'" 108.340 3.000
MTP "C3'" "C2'" "O2'" 109.470 3.000
MTP "C3'" "C2'" "C1'" 111.000 3.000
MTP "H2'" "C2'" "O2'" 109.470 3.000
MTP "H2'" "C2'" "C1'" 108.340 3.000
MTP "O2'" "C2'" "C1'" 109.470 3.000
MTP "C2'" "O2'" H1 109.470 3.000
MTP "C2'" "C1'" "H1'" 108.340 3.000
MTP "C2'" "C1'" "O4'" 109.470 3.000
MTP "C2'" "C1'" N9 109.470 3.000
MTP "H1'" "C1'" "O4'" 109.470 3.000
MTP "H1'" "C1'" N9 109.470 3.000
MTP "O4'" "C1'" N9 109.470 3.000
MTP "C1'" "O4'" "C4'" 111.800 3.000
MTP "C1'" N9 C4 126.000 3.000
MTP "C1'" N9 C8 126.000 3.000
MTP C4 N9 C8 108.000 3.000
MTP N9 C4 C5 108.000 3.000
MTP N9 C4 N3 132.000 3.000
MTP C5 C4 N3 120.000 3.000
MTP C4 C5 N7 108.000 3.000
MTP C4 C5 C6 120.000 3.000
MTP N7 C5 C6 132.000 3.000
MTP C5 N7 C8 108.000 3.000
MTP N7 C8 H8 126.000 3.000
MTP N7 C8 N9 108.000 3.000
MTP H8 C8 N9 126.000 3.000
MTP C4 N3 C2 120.000 3.000
MTP N3 C2 H2 120.000 3.000
MTP N3 C2 N1 120.000 3.000
MTP H2 C2 N1 120.000 3.000
MTP C2 N1 C6 120.000 3.000
MTP N1 C6 S6 120.000 3.000
MTP N1 C6 C5 120.000 3.000
MTP S6 C6 C5 120.000 3.000
MTP C6 S6 CS 100.015 3.000
MTP S6 CS HS3 109.500 3.000
MTP S6 CS HS2 109.500 3.000
MTP S6 CS HS1 109.500 3.000
MTP HS3 CS HS2 109.470 3.000
MTP HS3 CS HS1 109.470 3.000
MTP HS2 CS HS1 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
MTP var_1 H3 "O3'" "C3'" "C2'" -176.138 20.000 1
MTP var_2 "O3'" "C3'" "C4'" "C5'" 90.000 20.000 3
MTP var_3 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
MTP var_4 "C3'" "C4'" "C5'" "O5'" -178.110 20.000 3
MTP var_5 "C4'" "C5'" "O5'" "H5'" -179.983 20.000 1
MTP var_6 "O3'" "C3'" "C2'" "C1'" 120.000 20.000 3
MTP var_7 "C3'" "C2'" "O2'" H1 -61.456 20.000 1
MTP var_8 "C3'" "C2'" "C1'" N9 150.000 20.000 3
MTP var_9 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
MTP var_10 "C2'" "C1'" N9 C4 86.450 20.000 1
MTP CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
MTP CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
MTP CONST_3 N9 C4 C5 N7 0.000 0.000 0
MTP CONST_4 C4 C5 C6 N1 0.000 0.000 0
MTP CONST_5 C4 C5 N7 C8 0.000 0.000 0
MTP CONST_6 C5 N7 C8 N9 0.000 0.000 0
MTP CONST_7 N9 C4 N3 C2 180.000 0.000 0
MTP CONST_8 C4 N3 C2 N1 0.000 0.000 0
MTP CONST_9 N3 C2 N1 C6 0.000 0.000 0
MTP CONST_10 C2 N1 C6 S6 180.000 0.000 0
MTP var_11 N1 C6 S6 CS -0.049 20.000 1
MTP var_12 C6 S6 CS HS1 60.001 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
MTP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
MTP chir_02 "C1'" "O4'" N9 "C2'" negativ
MTP chir_03 "C2'" "C1'" "O2'" "C3'" positiv
MTP chir_04 "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
MTP plan-1 N9 0.020
MTP plan-1 "C1'" 0.020
MTP plan-1 C8 0.020
MTP plan-1 C4 0.020
MTP plan-1 N7 0.020
MTP plan-1 H8 0.020
MTP plan-1 C5 0.020
MTP plan-1 C6 0.020
MTP plan-1 N1 0.020
MTP plan-1 C2 0.020
MTP plan-1 N3 0.020
MTP plan-1 S6 0.020
MTP plan-1 H2 0.020
# ------------------------------------------------------
|
