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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
IM2 IM2 '"3-(2-FORMIMIDOYLAMINO-ETHYLSULFANYL' non-polymer 38 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IM2
#
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
IM2 O32 O OC -0.500 0.000 0.000 0.000
IM2 C31 C C 0.000 -1.177 -0.251 0.341
IM2 O31 O OC -0.500 -1.404 -0.838 1.423
IM2 C3 C C 0.000 -2.253 0.130 -0.496
IM2 N4 N NH1 0.000 -2.083 0.698 -1.772
IM2 H41 H H 0.000 -1.196 0.889 -2.214
IM2 C5 C CH1 0.000 -3.402 0.967 -2.356
IM2 H51 H H 0.000 -3.522 2.042 -2.551
IM2 C6 C CH1 0.000 -3.587 0.168 -3.648
IM2 H61A H H 0.000 -4.598 0.340 -4.044
IM2 C61 C CH1 0.000 -2.552 0.619 -4.680
IM2 H61 H H 0.000 -1.541 0.447 -4.285
IM2 C62 C CH3 0.000 -2.738 -0.180 -5.972
IM2 H623 H H 0.000 -2.609 -1.213 -5.772
IM2 H622 H H 0.000 -3.712 -0.015 -6.354
IM2 H621 H H 0.000 -2.021 0.132 -6.687
IM2 O62 O OH1 0.000 -2.728 2.011 -4.953
IM2 HO6 H H 0.000 -3.617 2.161 -5.301
IM2 C7 C C1 0.000 -3.402 -1.299 -3.360
IM2 H71 H H 0.000 -2.467 -1.657 -2.963
IM2 O7 O O 0.000 -4.304 -2.075 -3.573
IM2 C1 C CH2 0.000 -4.407 0.501 -1.288
IM2 H11 H H 0.000 -5.045 -0.306 -1.655
IM2 H12 H H 0.000 -5.031 1.323 -0.931
IM2 C2 C C 0.000 -3.548 -0.009 -0.156
IM2 S21 S S2 0.000 -4.143 -0.678 1.362
IM2 C22 C CH2 0.000 -4.941 0.789 2.060
IM2 H221 H H 0.000 -5.786 1.077 1.431
IM2 H222 H H 0.000 -4.222 1.610 2.100
IM2 C23 C CH2 0.000 -5.438 0.475 3.472
IM2 H231 H H 0.000 -4.592 0.187 4.099
IM2 H232 H H 0.000 -6.156 -0.347 3.430
IM2 N24 N NH1 0.000 -6.085 1.662 4.037
IM2 H241 H H 0.000 -6.143 2.512 3.494
IM2 C25 C C1 0.000 -6.611 1.619 5.300
IM2 H25 H H 0.000 -7.087 2.491 5.715
IM2 N26 N N 0.000 -6.537 0.531 5.996
IM2 H26 H H 0.000 -6.903 0.492 6.882
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
IM2 O32 n/a C31 START
IM2 C31 O32 C3 .
IM2 O31 C31 . .
IM2 C3 C31 N4 .
IM2 N4 C3 C5 .
IM2 H41 N4 . .
IM2 C5 N4 C1 .
IM2 H51 C5 . .
IM2 C6 C5 C7 .
IM2 H61A C6 . .
IM2 C61 C6 O62 .
IM2 H61 C61 . .
IM2 C62 C61 H621 .
IM2 H623 C62 . .
IM2 H622 C62 . .
IM2 H621 C62 . .
IM2 O62 C61 HO6 .
IM2 HO6 O62 . .
IM2 C7 C6 O7 .
IM2 H71 C7 . .
IM2 O7 C7 . .
IM2 C1 C5 C2 .
IM2 H11 C1 . .
IM2 H12 C1 . .
IM2 C2 C1 S21 .
IM2 S21 C2 C22 .
IM2 C22 S21 C23 .
IM2 H221 C22 . .
IM2 H222 C22 . .
IM2 C23 C22 N24 .
IM2 H231 C23 . .
IM2 H232 C23 . .
IM2 N24 C23 C25 .
IM2 H241 N24 . .
IM2 C25 N24 N26 .
IM2 H25 C25 . .
IM2 N26 C25 H26 .
IM2 H26 N26 . END
IM2 C2 C3 . 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
IM2 C7 C6 single 1.510 0.020
IM2 O7 C7 double 1.220 0.020
IM2 H71 C7 single 1.077 0.020
IM2 C2 C3 double 1.330 0.020
IM2 S21 C2 single 1.665 0.020
IM2 C2 C1 single 1.510 0.020
IM2 C6 C5 single 1.524 0.020
IM2 C61 C6 single 1.524 0.020
IM2 H61A C6 single 1.099 0.020
IM2 C5 N4 single 1.450 0.020
IM2 C1 C5 single 1.524 0.020
IM2 H51 C5 single 1.099 0.020
IM2 N4 C3 single 1.330 0.020
IM2 C3 C31 single 1.460 0.020
IM2 O62 C61 single 1.432 0.020
IM2 C62 C61 single 1.524 0.020
IM2 H61 C61 single 1.099 0.020
IM2 HO6 O62 single 0.967 0.020
IM2 H621 C62 single 1.059 0.020
IM2 H622 C62 single 1.059 0.020
IM2 H623 C62 single 1.059 0.020
IM2 H41 N4 single 1.010 0.020
IM2 O31 C31 deloc 1.250 0.020
IM2 C31 O32 deloc 1.250 0.020
IM2 C22 S21 single 1.762 0.020
IM2 C23 C22 single 1.524 0.020
IM2 H221 C22 single 1.092 0.020
IM2 H222 C22 single 1.092 0.020
IM2 N24 C23 single 1.450 0.020
IM2 H231 C23 single 1.092 0.020
IM2 H232 C23 single 1.092 0.020
IM2 C25 N24 single 1.330 0.020
IM2 H241 N24 single 1.010 0.020
IM2 N26 C25 double 1.260 0.020
IM2 H25 C25 single 1.077 0.020
IM2 H26 N26 single 0.954 0.020
IM2 H11 C1 single 1.092 0.020
IM2 H12 C1 single 1.092 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
IM2 O32 C31 O31 123.000 3.000
IM2 O32 C31 C3 120.000 3.000
IM2 O31 C31 C3 120.000 3.000
IM2 C31 C3 N4 120.000 3.000
IM2 C31 C3 C2 120.000 3.000
IM2 N4 C3 C2 120.000 3.000
IM2 C3 N4 H41 120.000 3.000
IM2 C3 N4 C5 121.500 3.000
IM2 H41 N4 C5 118.500 3.000
IM2 N4 C5 H51 108.550 3.000
IM2 N4 C5 C6 110.000 3.000
IM2 N4 C5 C1 110.000 3.000
IM2 H51 C5 C6 108.340 3.000
IM2 H51 C5 C1 108.340 3.000
IM2 C6 C5 C1 111.000 3.000
IM2 C5 C6 H61A 108.340 3.000
IM2 C5 C6 C61 111.000 3.000
IM2 C5 C6 C7 109.470 3.000
IM2 H61A C6 C61 108.340 3.000
IM2 H61A C6 C7 108.810 3.000
IM2 C61 C6 C7 109.470 3.000
IM2 C6 C61 H61 108.340 3.000
IM2 C6 C61 C62 111.000 3.000
IM2 C6 C61 O62 109.470 3.000
IM2 H61 C61 C62 108.340 3.000
IM2 H61 C61 O62 109.470 3.000
IM2 C62 C61 O62 109.470 3.000
IM2 C61 C62 H623 109.470 3.000
IM2 C61 C62 H622 109.470 3.000
IM2 C61 C62 H621 109.470 3.000
IM2 H623 C62 H622 109.470 3.000
IM2 H623 C62 H621 109.470 3.000
IM2 H622 C62 H621 109.470 3.000
IM2 C61 O62 HO6 109.470 3.000
IM2 C6 C7 H71 120.000 3.000
IM2 C6 C7 O7 120.500 3.000
IM2 H71 C7 O7 123.000 3.000
IM2 C5 C1 H11 109.470 3.000
IM2 C5 C1 H12 109.470 3.000
IM2 C5 C1 C2 109.470 3.000
IM2 H11 C1 H12 107.900 3.000
IM2 H11 C1 C2 109.470 3.000
IM2 H12 C1 C2 109.470 3.000
IM2 C1 C2 S21 120.000 3.000
IM2 C1 C2 C3 120.000 3.000
IM2 S21 C2 C3 120.000 3.000
IM2 C2 S21 C22 99.994 3.000
IM2 S21 C22 H221 109.500 3.000
IM2 S21 C22 H222 109.500 3.000
IM2 S21 C22 C23 109.500 3.000
IM2 H221 C22 H222 107.900 3.000
IM2 H221 C22 C23 109.470 3.000
IM2 H222 C22 C23 109.470 3.000
IM2 C22 C23 H231 109.470 3.000
IM2 C22 C23 H232 109.470 3.000
IM2 C22 C23 N24 112.000 3.000
IM2 H231 C23 H232 107.900 3.000
IM2 H231 C23 N24 109.470 3.000
IM2 H232 C23 N24 109.470 3.000
IM2 C23 N24 H241 118.500 3.000
IM2 C23 N24 C25 120.000 3.000
IM2 H241 N24 C25 120.000 3.000
IM2 N24 C25 H25 120.000 3.000
IM2 N24 C25 N26 120.000 3.000
IM2 H25 C25 N26 120.000 3.000
IM2 C25 N26 H26 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
IM2 var_1 O32 C31 C3 N4 5.141 20.000 1
IM2 CONST_1 C31 C3 N4 C5 180.000 0.000 0
IM2 var_2 C3 N4 C5 C1 0.000 20.000 3
IM2 var_3 N4 C5 C6 C7 57.031 20.000 3
IM2 var_4 C5 C6 C61 O62 -60.059 20.000 3
IM2 var_5 C6 C61 C62 H621 179.981 20.000 3
IM2 var_6 C6 C61 O62 HO6 -59.993 20.000 1
IM2 var_7 C5 C6 C7 O7 119.989 20.000 1
IM2 var_8 N4 C5 C1 C2 0.000 20.000 3
IM2 var_9 C5 C1 C2 S21 180.000 20.000 3
IM2 var_10 C1 C2 C3 C31 180.000 20.000 1
IM2 var_11 C1 C2 S21 C22 -65.140 20.000 1
IM2 var_12 C2 S21 C22 C23 -174.975 20.000 1
IM2 var_13 S21 C22 C23 N24 -179.982 20.000 3
IM2 var_14 C22 C23 N24 C25 179.981 20.000 3
IM2 var_15 C23 N24 C25 N26 0.035 20.000 1
IM2 CONST_2 N24 C25 N26 H26 179.993 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
IM2 chir_01 C6 C7 C5 C61 negativ
IM2 chir_02 C5 C6 N4 C1 positiv
IM2 chir_03 C61 C6 O62 C62 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
IM2 plan-1 C7 0.020
IM2 plan-1 C6 0.020
IM2 plan-1 O7 0.020
IM2 plan-1 H71 0.020
IM2 plan-2 C2 0.020
IM2 plan-2 C3 0.020
IM2 plan-2 S21 0.020
IM2 plan-2 C1 0.020
IM2 plan-3 C3 0.020
IM2 plan-3 C2 0.020
IM2 plan-3 N4 0.020
IM2 plan-3 C31 0.020
IM2 plan-3 H41 0.020
IM2 plan-4 N4 0.020
IM2 plan-4 C5 0.020
IM2 plan-4 C3 0.020
IM2 plan-4 H41 0.020
IM2 plan-5 C31 0.020
IM2 plan-5 C3 0.020
IM2 plan-5 O31 0.020
IM2 plan-5 O32 0.020
IM2 plan-6 N24 0.020
IM2 plan-6 C23 0.020
IM2 plan-6 C25 0.020
IM2 plan-6 H241 0.020
IM2 plan-6 H25 0.020
IM2 plan-7 C25 0.020
IM2 plan-7 N24 0.020
IM2 plan-7 N26 0.020
IM2 plan-7 H25 0.020
IM2 plan-7 H26 0.020
IM2 plan-7 H241 0.020
# ------------------------------------------------------
|
