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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
203 203 '1,5-DIHYDROIMIDAZO[4,5-C][1,2,6]THIA' non-polymer 16 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_203
#
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
203 O21 O OS 0.000 0.000 0.000 0.000
203 S16 S ST 0.000 -1.264 0.019 0.649
203 O20 O OS 0.000 -1.476 0.249 2.036
203 N17 N NR16 0.000 -1.967 -1.447 0.319
203 H17 H H 0.000 -1.383 -2.308 0.312
203 N15 N NR16 0.000 -2.174 1.167 -0.149
203 H15 H H 0.000 -1.747 2.009 -0.584
203 C14 C CR56 0.000 -3.548 0.921 -0.192
203 N10 N NRD5 0.000 -4.566 1.760 -0.325
203 C11 C CR15 0.000 -5.692 1.088 -0.322
203 H11 H H 0.000 -6.679 1.524 -0.417
203 N12 N NR15 0.000 -5.437 -0.230 -0.184
203 H12 H H 0.000 -6.139 -0.996 -0.150
203 C13 C CR56 0.000 -4.065 -0.368 -0.096
203 C18 C CR6 0.000 -3.288 -1.534 0.059
203 O19 O O 0.000 -3.812 -2.628 -0.047
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
203 O21 n/a S16 START
203 S16 O21 N15 .
203 O20 S16 . .
203 N17 S16 H17 .
203 H17 N17 . .
203 N15 S16 C14 .
203 H15 N15 . .
203 C14 N15 N10 .
203 N10 C14 C11 .
203 C11 N10 N12 .
203 H11 C11 . .
203 N12 C11 C13 .
203 H12 N12 . .
203 C13 N12 C18 .
203 C18 C13 O19 .
203 O19 C18 . END
203 C18 N17 . ADD
203 C13 C14 . 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
203 O19 C18 double 1.250 0.020
203 C18 N17 single 1.337 0.020
203 C18 C13 single 1.490 0.020
203 N17 S16 single 1.600 0.020
203 H17 N17 single 1.040 0.020
203 C13 C14 double 1.490 0.020
203 C13 N12 single 1.340 0.020
203 C14 N15 single 1.337 0.020
203 N10 C14 single 1.350 0.020
203 N15 S16 single 1.600 0.020
203 H15 N15 single 1.040 0.020
203 O20 S16 double 1.436 0.020
203 S16 O21 double 1.436 0.020
203 C11 N10 double 1.350 0.020
203 N12 C11 single 1.350 0.020
203 H11 C11 single 1.083 0.020
203 H12 N12 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
203 O21 S16 O20 109.500 3.000
203 O21 S16 N17 109.500 3.000
203 O21 S16 N15 109.500 3.000
203 O20 S16 N17 109.500 3.000
203 O20 S16 N15 109.500 3.000
203 N17 S16 N15 109.500 3.000
203 S16 N17 H17 120.000 3.000
203 S16 N17 C18 120.000 3.000
203 H17 N17 C18 120.000 3.000
203 S16 N15 H15 120.000 3.000
203 S16 N15 C14 120.000 3.000
203 H15 N15 C14 120.000 3.000
203 N15 C14 N10 120.000 3.000
203 N15 C14 C13 120.000 3.000
203 N10 C14 C13 108.000 3.000
203 C14 N10 C11 108.000 3.000
203 N10 C11 H11 126.000 3.000
203 N10 C11 N12 108.000 3.000
203 H11 C11 N12 126.000 3.000
203 C11 N12 H12 126.000 3.000
203 C11 N12 C13 108.000 3.000
203 H12 N12 C13 126.000 3.000
203 N12 C13 C18 132.000 3.000
203 N12 C13 C14 108.000 3.000
203 C18 C13 C14 120.000 3.000
203 C13 C18 O19 120.000 3.000
203 C13 C18 N17 120.000 3.000
203 O19 C18 N17 120.000 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
203 CONST_1 O21 S16 N17 C18 -150.000 0.000 0
203 CONST_2 O21 S16 N15 C14 150.000 0.000 0
203 CONST_3 S16 N15 C14 N10 150.000 0.000 0
203 CONST_4 N15 C14 N10 C11 180.000 0.000 0
203 CONST_5 C14 N10 C11 N12 0.000 0.000 0
203 CONST_6 N10 C11 N12 C13 0.000 0.000 0
203 CONST_7 C11 N12 C13 C18 180.000 0.000 0
203 CONST_8 N12 C13 C14 N15 180.000 0.000 0
203 CONST_9 N12 C13 C18 O19 0.000 0.000 0
203 CONST_10 C13 C18 N17 S16 0.000 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
203 chir_01 S16 N17 N15 O20 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
203 plan-1 C18 0.020
203 plan-1 O19 0.020
203 plan-1 N17 0.020
203 plan-1 C13 0.020
203 plan-1 N15 0.020
203 plan-1 S16 0.020
203 plan-1 H17 0.020
203 plan-1 C14 0.020
203 plan-1 N12 0.020
203 plan-1 N10 0.020
203 plan-1 C11 0.020
203 plan-1 H15 0.020
203 plan-1 H11 0.020
203 plan-1 H12 0.020
# ------------------------------------------------------
|
