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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
XIM XIM '5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYR' non-polymer 22 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XIM
#
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
XIM O4 O OH1 0.000 0.000 0.000 0.000
XIM HO4 H H 0.000 0.626 -0.366 -0.639
XIM C4 C CH1 0.000 -1.332 -0.339 -0.391
XIM H4 H H 0.000 -1.437 -1.433 -0.421
XIM C3 C CH1 0.000 -2.324 0.241 0.620
XIM H3 H H 0.000 -2.342 1.336 0.529
XIM O3 O OH1 0.000 -1.925 -0.121 1.944
XIM HO3 H H 0.000 -2.555 0.242 2.580
XIM C2 C CH1 0.000 -3.723 -0.320 0.336
XIM H2 H H 0.000 -3.759 -1.384 0.610
XIM O2 O OH1 0.000 -4.696 0.405 1.088
XIM HO2 H H 0.000 -5.578 0.060 0.890
XIM C5 C CH2 0.000 -1.620 0.239 -1.780
XIM H51 H H 0.000 -1.037 -0.296 -2.532
XIM H52 H H 0.000 -1.355 1.298 -1.802
XIM N1 N NR5 0.000 -3.047 0.086 -2.067
XIM C17 C CR15 0.000 -3.667 0.162 -3.279
XIM H17 H H 0.000 -3.196 0.351 -4.236
XIM C18 C CR15 0.000 -4.981 -0.044 -3.056
XIM H18 H H 0.000 -5.761 -0.049 -3.807
XIM N21 N NRD5 0.000 -5.153 -0.243 -1.739
XIM C1 C CR5 0.000 -4.001 -0.164 -1.140
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
XIM O4 n/a C4 START
XIM HO4 O4 . .
XIM C4 O4 C5 .
XIM H4 C4 . .
XIM C3 C4 C2 .
XIM H3 C3 . .
XIM O3 C3 HO3 .
XIM HO3 O3 . .
XIM C2 C3 O2 .
XIM H2 C2 . .
XIM O2 C2 HO2 .
XIM HO2 O2 . .
XIM C5 C4 N1 .
XIM H51 C5 . .
XIM H52 C5 . .
XIM N1 C5 C17 .
XIM C17 N1 C18 .
XIM H17 C17 . .
XIM C18 C17 N21 .
XIM H18 C18 . .
XIM N21 C18 C1 .
XIM C1 N21 . END
XIM C1 C2 . ADD
XIM C1 N1 . 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
XIM C1 C2 single 1.480 0.020
XIM C1 N1 single 1.337 0.020
XIM C1 N21 double 1.350 0.020
XIM C2 C3 single 1.524 0.020
XIM O2 C2 single 1.432 0.020
XIM H2 C2 single 1.099 0.020
XIM C3 C4 single 1.524 0.020
XIM O3 C3 single 1.432 0.020
XIM H3 C3 single 1.099 0.020
XIM C5 C4 single 1.524 0.020
XIM C4 O4 single 1.432 0.020
XIM H4 C4 single 1.099 0.020
XIM N1 C5 single 1.462 0.020
XIM H51 C5 single 1.092 0.020
XIM H52 C5 single 1.092 0.020
XIM C17 N1 single 1.337 0.020
XIM C18 C17 double 1.380 0.020
XIM H17 C17 single 1.083 0.020
XIM N21 C18 single 1.350 0.020
XIM H18 C18 single 1.083 0.020
XIM HO2 O2 single 0.967 0.020
XIM HO3 O3 single 0.967 0.020
XIM HO4 O4 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
XIM HO4 O4 C4 109.470 3.000
XIM O4 C4 H4 109.470 3.000
XIM O4 C4 C3 109.470 3.000
XIM O4 C4 C5 109.470 3.000
XIM H4 C4 C3 108.340 3.000
XIM H4 C4 C5 108.340 3.000
XIM C3 C4 C5 111.000 3.000
XIM C4 C3 H3 108.340 3.000
XIM C4 C3 O3 109.470 3.000
XIM C4 C3 C2 111.000 3.000
XIM H3 C3 O3 109.470 3.000
XIM H3 C3 C2 108.340 3.000
XIM O3 C3 C2 109.470 3.000
XIM C3 O3 HO3 109.470 3.000
XIM C3 C2 H2 108.340 3.000
XIM C3 C2 O2 109.470 3.000
XIM C3 C2 C1 109.470 3.000
XIM H2 C2 O2 109.470 3.000
XIM H2 C2 C1 109.470 3.000
XIM O2 C2 C1 109.500 3.000
XIM C2 O2 HO2 109.470 3.000
XIM C4 C5 H51 109.470 3.000
XIM C4 C5 H52 109.470 3.000
XIM C4 C5 N1 109.500 3.000
XIM H51 C5 H52 107.900 3.000
XIM H51 C5 N1 109.500 3.000
XIM H52 C5 N1 109.500 3.000
XIM C5 N1 C17 126.000 3.000
XIM C5 N1 C1 126.000 3.000
XIM C17 N1 C1 108.000 3.000
XIM N1 C17 H17 126.000 3.000
XIM N1 C17 C18 108.000 3.000
XIM H17 C17 C18 126.000 3.000
XIM C17 C18 H18 126.000 3.000
XIM C17 C18 N21 108.000 3.000
XIM H18 C18 N21 126.000 3.000
XIM C18 N21 C1 108.000 3.000
XIM N21 C1 C2 126.000 3.000
XIM N21 C1 N1 108.000 3.000
XIM C2 C1 N1 126.000 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
XIM var_1 HO4 O4 C4 C5 -59.906 20.000 1
XIM var_2 O4 C4 C3 C2 180.000 20.000 3
XIM var_3 C4 C3 O3 HO3 -179.700 20.000 1
XIM var_4 C4 C3 C2 O2 180.000 20.000 3
XIM var_5 C3 C2 O2 HO2 178.760 20.000 1
XIM var_6 O4 C4 C5 N1 180.000 20.000 3
XIM var_7 C4 C5 N1 C17 -150.000 20.000 1
XIM CONST_1 C5 N1 C17 C18 180.000 0.000 0
XIM CONST_2 N1 C17 C18 N21 0.000 0.000 0
XIM CONST_3 C17 C18 N21 C1 0.000 0.000 0
XIM CONST_4 C18 N21 C1 C2 180.000 0.000 0
XIM var_8 N21 C1 C2 C3 -150.000 20.000 1
XIM CONST_5 N21 C1 N1 C5 180.000 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
XIM chir_01 C2 C1 C3 O2 negativ
XIM chir_02 C3 C2 C4 O3 positiv
XIM chir_03 C4 C3 C5 O4 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
XIM plan-1 C1 0.020
XIM plan-1 C2 0.020
XIM plan-1 N1 0.020
XIM plan-1 N21 0.020
XIM plan-1 C17 0.020
XIM plan-1 C18 0.020
XIM plan-1 C5 0.020
XIM plan-1 H17 0.020
XIM plan-1 H18 0.020
# ------------------------------------------------------
|
