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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
DRL DRL '2-methyl-3,5,7,8-tetrahydro-4H-thiop' non-polymer 22 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRL
#
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
DRL O1B O O 0.000 0.000 0.000 0.000
DRL C1L C CR6 0.000 -0.911 0.809 0.037
DRL N1F N NR16 0.000 -0.646 2.122 0.152
DRL HN1F H H 0.000 0.337 2.457 0.205
DRL C1I C CR6 0.000 -1.669 2.998 0.198
DRL C1A C CH3 0.000 -1.379 4.473 0.314
DRL H1AB H H 0.000 -0.842 4.657 1.209
DRL H1AA H H 0.000 -0.801 4.786 -0.516
DRL H1A H H 0.000 -2.291 5.012 0.333
DRL C1K C CR6 0.000 -2.262 0.369 -0.046
DRL C1J C CR6 0.000 -3.245 1.288 0.028
DRL N1G N NRD6 0.000 -2.901 2.592 0.137
DRL C1E C CH2 0.000 -2.446 -1.117 -0.219
DRL H1E H H 0.000 -1.725 -1.641 0.412
DRL H1EA H H 0.000 -2.271 -1.378 -1.264
DRL S1H S S2 0.000 -4.129 -1.601 0.254
DRL C1C C CH2 0.000 -5.105 -0.312 -0.584
DRL H1C H H 0.000 -6.172 -0.490 -0.438
DRL H1CA H H 0.000 -4.881 -0.303 -1.653
DRL C1D C CH2 0.000 -4.723 1.029 0.027
DRL H1DA H H 0.000 -5.097 1.038 1.053
DRL H1D H H 0.000 -5.230 1.806 -0.550
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
DRL O1B n/a C1L START
DRL C1L O1B C1K .
DRL N1F C1L C1I .
DRL HN1F N1F . .
DRL C1I N1F C1A .
DRL C1A C1I H1A .
DRL H1AB C1A . .
DRL H1AA C1A . .
DRL H1A C1A . .
DRL C1K C1L C1E .
DRL C1J C1K N1G .
DRL N1G C1J . .
DRL C1E C1K S1H .
DRL H1E C1E . .
DRL H1EA C1E . .
DRL S1H C1E C1C .
DRL C1C S1H C1D .
DRL H1C C1C . .
DRL H1CA C1C . .
DRL C1D C1C H1D .
DRL H1DA C1D . .
DRL H1D C1D . END
DRL C1I N1G . ADD
DRL C1J C1D . 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
DRL C1A C1I single 1.506 0.020
DRL C1I N1G double 1.350 0.020
DRL C1I N1F single 1.337 0.020
DRL N1G C1J single 1.350 0.020
DRL C1J C1D single 1.511 0.020
DRL C1J C1K double 1.487 0.020
DRL C1D C1C single 1.524 0.020
DRL C1C S1H single 1.762 0.020
DRL S1H C1E single 1.762 0.020
DRL C1E C1K single 1.511 0.020
DRL C1K C1L single 1.487 0.020
DRL C1L O1B double 1.250 0.020
DRL N1F C1L single 1.337 0.020
DRL H1A C1A single 1.059 0.020
DRL H1AA C1A single 1.059 0.020
DRL H1AB C1A single 1.059 0.020
DRL H1D C1D single 1.092 0.020
DRL H1DA C1D single 1.092 0.020
DRL H1C C1C single 1.092 0.020
DRL H1CA C1C single 1.092 0.020
DRL H1E C1E single 1.092 0.020
DRL H1EA C1E single 1.092 0.020
DRL HN1F N1F single 1.040 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
DRL O1B C1L N1F 120.000 3.000
DRL O1B C1L C1K 120.000 3.000
DRL N1F C1L C1K 120.000 3.000
DRL C1L N1F HN1F 120.000 3.000
DRL C1L N1F C1I 120.000 3.000
DRL HN1F N1F C1I 120.000 3.000
DRL N1F C1I C1A 120.000 3.000
DRL N1F C1I N1G 120.000 3.000
DRL C1A C1I N1G 120.000 3.000
DRL C1I C1A H1AB 109.470 3.000
DRL C1I C1A H1AA 109.470 3.000
DRL C1I C1A H1A 109.470 3.000
DRL H1AB C1A H1AA 109.470 3.000
DRL H1AB C1A H1A 109.470 3.000
DRL H1AA C1A H1A 109.470 3.000
DRL C1L C1K C1J 120.000 3.000
DRL C1L C1K C1E 120.000 3.000
DRL C1J C1K C1E 120.000 3.000
DRL C1K C1J N1G 120.000 3.000
DRL C1K C1J C1D 120.000 3.000
DRL N1G C1J C1D 120.000 3.000
DRL C1J N1G C1I 120.000 3.000
DRL C1K C1E H1E 109.470 3.000
DRL C1K C1E H1EA 109.470 3.000
DRL C1K C1E S1H 109.500 3.000
DRL H1E C1E H1EA 107.900 3.000
DRL H1E C1E S1H 109.500 3.000
DRL H1EA C1E S1H 109.500 3.000
DRL C1E S1H C1C 100.857 3.000
DRL S1H C1C H1C 109.500 3.000
DRL S1H C1C H1CA 109.500 3.000
DRL S1H C1C C1D 109.500 3.000
DRL H1C C1C H1CA 107.900 3.000
DRL H1C C1C C1D 109.470 3.000
DRL H1CA C1C C1D 109.470 3.000
DRL C1C C1D H1DA 109.470 3.000
DRL C1C C1D H1D 109.470 3.000
DRL C1C C1D C1J 109.470 3.000
DRL H1DA C1D H1D 107.900 3.000
DRL H1DA C1D C1J 109.470 3.000
DRL H1D C1D C1J 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
DRL CONST_1 O1B C1L N1F C1I 180.000 0.000 0
DRL CONST_2 C1L N1F C1I C1A 180.000 0.000 0
DRL CONST_3 N1F C1I N1G C1J 0.000 0.000 0
DRL var_1 N1F C1I C1A H1A 179.748 20.000 1
DRL CONST_4 O1B C1L C1K C1E 0.000 0.000 0
DRL CONST_5 C1L C1K C1J N1G 0.000 0.000 0
DRL var_2 C1K C1J C1D C1C -30.000 20.000 2
DRL CONST_6 C1K C1J N1G C1I 0.000 0.000 0
DRL var_3 C1L C1K C1E S1H 150.000 20.000 2
DRL var_4 C1K C1E S1H C1C 60.000 20.000 1
DRL var_5 C1E S1H C1C C1D -60.000 20.000 1
DRL var_6 S1H C1C C1D C1J 60.000 20.000 3
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
DRL plan-1 C1I 0.020
DRL plan-1 C1A 0.020
DRL plan-1 N1G 0.020
DRL plan-1 N1F 0.020
DRL plan-1 C1J 0.020
DRL plan-1 C1K 0.020
DRL plan-1 C1L 0.020
DRL plan-1 C1D 0.020
DRL plan-1 C1E 0.020
DRL plan-1 O1B 0.020
DRL plan-1 HN1F 0.020
# ------------------------------------------------------
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