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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
MIZ MIZ '1-[2-(1H-imidazol-4-yl)ethyl]-2,4,6-' non-polymer 34 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MIZ
#
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
MIZ CAN C CH3 0.000 0.000 0.000 0.000
MIZ HAN H H 0.000 0.368 -0.165 0.979
MIZ HANA H H 0.000 -0.750 -0.715 -0.220
MIZ HANB H H 0.000 0.793 -0.095 -0.696
MIZ CAG C CR6 0.000 -0.585 1.386 -0.090
MIZ CAF C CR16 0.000 0.222 2.445 -0.461
MIZ HAF H H 0.000 1.269 2.284 -0.687
MIZ CAC C CR6 0.000 -0.326 3.716 -0.541
MIZ CAB C CH3 0.000 0.521 4.897 -0.940
MIZ HABB H H 0.000 1.291 4.574 -1.592
MIZ HABA H H 0.000 -0.082 5.613 -1.435
MIZ HAB H H 0.000 0.950 5.333 -0.076
MIZ CAD C CR16 0.000 -1.670 3.875 -0.243
MIZ HAD H H 0.000 -2.132 4.853 -0.295
MIZ NAH N NR6 1.000 -1.859 1.575 0.191
MIZ CAE C CR6 0.000 -2.415 2.769 0.121
MIZ CAA C CH3 0.000 -3.877 2.930 0.447
MIZ HAAB H H 0.000 -4.138 2.270 1.233
MIZ HAAA H H 0.000 -4.063 3.928 0.749
MIZ HAA H H 0.000 -4.457 2.706 -0.410
MIZ CAI C CH2 0.000 -2.680 0.428 0.586
MIZ HAI H H 0.000 -3.421 0.748 1.322
MIZ HAIA H H 0.000 -2.042 -0.341 1.025
MIZ CAJ C CH2 0.000 -3.393 -0.137 -0.644
MIZ HAJ H H 0.000 -2.650 -0.455 -1.379
MIZ HAJA H H 0.000 -4.029 0.634 -1.082
MIZ CAK C CR5 0.000 -4.237 -1.317 -0.239
MIZ NAL N NRD5 0.000 -3.807 -2.409 0.411
MIZ CAM C CR15 0.000 -4.810 -3.221 0.599
MIZ HAM H H 0.000 -4.761 -4.179 1.102
MIZ NAP N NR15 0.000 -5.920 -2.671 0.062
MIZ HNAP H H 0.000 -6.873 -3.087 0.054
MIZ CAO C CR15 0.000 -5.556 -1.463 -0.469
MIZ HAO H H 0.000 -6.204 -0.760 -0.978
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
MIZ CAN n/a CAG START
MIZ HAN CAN . .
MIZ HANA CAN . .
MIZ HANB CAN . .
MIZ CAG CAN NAH .
MIZ CAF CAG CAC .
MIZ HAF CAF . .
MIZ CAC CAF CAD .
MIZ CAB CAC HAB .
MIZ HABB CAB . .
MIZ HABA CAB . .
MIZ HAB CAB . .
MIZ CAD CAC HAD .
MIZ HAD CAD . .
MIZ NAH CAG CAI .
MIZ CAE NAH CAA .
MIZ CAA CAE HAA .
MIZ HAAB CAA . .
MIZ HAAA CAA . .
MIZ HAA CAA . .
MIZ CAI NAH CAJ .
MIZ HAI CAI . .
MIZ HAIA CAI . .
MIZ CAJ CAI CAK .
MIZ HAJ CAJ . .
MIZ HAJA CAJ . .
MIZ CAK CAJ NAL .
MIZ NAL CAK CAM .
MIZ CAM NAL NAP .
MIZ HAM CAM . .
MIZ NAP CAM CAO .
MIZ HNAP NAP . .
MIZ CAO NAP HAO .
MIZ HAO CAO . END
MIZ CAE CAD . ADD
MIZ CAK CAO . 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
MIZ CAA CAE single 1.506 0.020
MIZ CAE CAD double 1.390 0.020
MIZ CAE NAH single 1.410 0.020
MIZ CAD CAC single 1.390 0.020
MIZ CAB CAC single 1.506 0.020
MIZ CAC CAF double 1.390 0.020
MIZ CAF CAG single 1.390 0.020
MIZ CAG CAN single 1.506 0.020
MIZ NAH CAG double 1.337 0.020
MIZ CAI NAH single 1.465 0.020
MIZ CAJ CAI single 1.524 0.020
MIZ CAK CAJ single 1.510 0.020
MIZ CAK CAO double 1.387 0.020
MIZ NAL CAK single 1.350 0.020
MIZ CAO NAP single 1.350 0.020
MIZ NAP CAM single 1.350 0.020
MIZ CAM NAL double 1.350 0.020
MIZ HAA CAA single 1.059 0.020
MIZ HAAA CAA single 1.059 0.020
MIZ HAAB CAA single 1.059 0.020
MIZ HAD CAD single 1.083 0.020
MIZ HAB CAB single 1.059 0.020
MIZ HABA CAB single 1.059 0.020
MIZ HABB CAB single 1.059 0.020
MIZ HAF CAF single 1.083 0.020
MIZ HAN CAN single 1.059 0.020
MIZ HANA CAN single 1.059 0.020
MIZ HANB CAN single 1.059 0.020
MIZ HAI CAI single 1.092 0.020
MIZ HAIA CAI single 1.092 0.020
MIZ HAJ CAJ single 1.092 0.020
MIZ HAJA CAJ single 1.092 0.020
MIZ HAO CAO single 1.083 0.020
MIZ HNAP NAP single 1.040 0.020
MIZ HAM CAM single 1.083 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
MIZ HAN CAN HANA 109.470 3.000
MIZ HAN CAN HANB 109.470 3.000
MIZ HANA CAN HANB 109.470 3.000
MIZ HAN CAN CAG 109.470 3.000
MIZ HANA CAN CAG 109.470 3.000
MIZ HANB CAN CAG 109.470 3.000
MIZ CAN CAG CAF 120.000 3.000
MIZ CAN CAG NAH 120.000 3.000
MIZ CAF CAG NAH 120.000 3.000
MIZ CAG CAF HAF 120.000 3.000
MIZ CAG CAF CAC 120.000 3.000
MIZ HAF CAF CAC 120.000 3.000
MIZ CAF CAC CAB 120.000 3.000
MIZ CAF CAC CAD 120.000 3.000
MIZ CAB CAC CAD 120.000 3.000
MIZ CAC CAB HABB 109.470 3.000
MIZ CAC CAB HABA 109.470 3.000
MIZ CAC CAB HAB 109.470 3.000
MIZ HABB CAB HABA 109.470 3.000
MIZ HABB CAB HAB 109.470 3.000
MIZ HABA CAB HAB 109.470 3.000
MIZ CAC CAD HAD 120.000 3.000
MIZ CAC CAD CAE 120.000 3.000
MIZ HAD CAD CAE 120.000 3.000
MIZ CAG NAH CAE 120.000 3.000
MIZ CAG NAH CAI 120.000 3.000
MIZ CAE NAH CAI 120.000 3.000
MIZ NAH CAE CAA 120.000 3.000
MIZ NAH CAE CAD 120.000 3.000
MIZ CAA CAE CAD 120.000 3.000
MIZ CAE CAA HAAB 109.470 3.000
MIZ CAE CAA HAAA 109.470 3.000
MIZ CAE CAA HAA 109.470 3.000
MIZ HAAB CAA HAAA 109.470 3.000
MIZ HAAB CAA HAA 109.470 3.000
MIZ HAAA CAA HAA 109.470 3.000
MIZ NAH CAI HAI 109.470 3.000
MIZ NAH CAI HAIA 109.470 3.000
MIZ NAH CAI CAJ 109.470 3.000
MIZ HAI CAI HAIA 107.900 3.000
MIZ HAI CAI CAJ 109.470 3.000
MIZ HAIA CAI CAJ 109.470 3.000
MIZ CAI CAJ HAJ 109.470 3.000
MIZ CAI CAJ HAJA 109.470 3.000
MIZ CAI CAJ CAK 109.470 3.000
MIZ HAJ CAJ HAJA 107.900 3.000
MIZ HAJ CAJ CAK 109.470 3.000
MIZ HAJA CAJ CAK 109.470 3.000
MIZ CAJ CAK NAL 126.000 3.000
MIZ CAJ CAK CAO 126.000 3.000
MIZ NAL CAK CAO 108.000 3.000
MIZ CAK NAL CAM 108.000 3.000
MIZ NAL CAM HAM 126.000 3.000
MIZ NAL CAM NAP 108.000 3.000
MIZ HAM CAM NAP 126.000 3.000
MIZ CAM NAP HNAP 126.000 3.000
MIZ CAM NAP CAO 108.000 3.000
MIZ HNAP NAP CAO 126.000 3.000
MIZ NAP CAO HAO 126.000 3.000
MIZ NAP CAO CAK 108.000 3.000
MIZ HAO CAO CAK 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
MIZ var_1 HANB CAN CAG NAH 150.268 20.000 1
MIZ CONST_1 CAN CAG CAF CAC 180.000 0.000 0
MIZ CONST_2 CAG CAF CAC CAD 0.000 0.000 0
MIZ var_2 CAF CAC CAB HAB -90.015 20.000 1
MIZ CONST_3 CAF CAC CAD CAE 0.000 0.000 0
MIZ CONST_4 CAN CAG NAH CAI 0.000 0.000 0
MIZ CONST_5 CAG NAH CAE CAA 180.000 0.000 0
MIZ CONST_6 NAH CAE CAD CAC 0.000 0.000 0
MIZ var_3 NAH CAE CAA HAA -84.239 20.000 1
MIZ var_4 CAG NAH CAI CAJ -94.376 20.000 1
MIZ var_5 NAH CAI CAJ CAK -179.976 20.000 3
MIZ var_6 CAI CAJ CAK NAL -55.295 20.000 2
MIZ CONST_7 CAJ CAK CAO NAP 180.000 0.000 0
MIZ CONST_8 CAJ CAK NAL CAM 180.000 0.000 0
MIZ CONST_9 CAK NAL CAM NAP 0.000 0.000 0
MIZ CONST_10 NAL CAM NAP CAO 0.000 0.000 0
MIZ CONST_11 CAM NAP CAO CAK 0.000 0.000 0
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
MIZ plan-1 CAE 0.020
MIZ plan-1 CAA 0.020
MIZ plan-1 CAD 0.020
MIZ plan-1 NAH 0.020
MIZ plan-1 CAC 0.020
MIZ plan-1 CAF 0.020
MIZ plan-1 CAG 0.020
MIZ plan-1 HAD 0.020
MIZ plan-1 CAB 0.020
MIZ plan-1 HAF 0.020
MIZ plan-1 CAN 0.020
MIZ plan-1 CAI 0.020
MIZ plan-2 CAK 0.020
MIZ plan-2 CAJ 0.020
MIZ plan-2 CAO 0.020
MIZ plan-2 NAL 0.020
MIZ plan-2 NAP 0.020
MIZ plan-2 CAM 0.020
MIZ plan-2 HAO 0.020
MIZ plan-2 HNAP 0.020
MIZ plan-2 HAM 0.020
# ------------------------------------------------------
|
