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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
CGE CGE 'Clopidogrel ' non-polymer 37 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CGE
#
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
CGE CL1 CL CL 0.000 0.000 0.000 0.000
CGE CAP C CR6 0.000 -0.966 1.054 0.984
CGE CAG C CR16 0.000 -0.372 2.103 1.664
CGE HAG H H 0.000 0.696 2.266 1.581
CGE CAD C CR16 0.000 -1.141 2.942 2.448
CGE HAD H H 0.000 -0.676 3.762 2.981
CGE CAS C CR6 0.000 -2.330 0.847 1.088
CGE CAH C CR16 0.000 -3.098 1.688 1.872
CGE HAH H H 0.000 -4.166 1.526 1.954
CGE CAE C CR16 0.000 -2.504 2.735 2.551
CGE HAE H H 0.000 -3.106 3.393 3.165
CGE CA C CH1 0.000 -2.977 -0.295 0.349
CGE HA H H 0.000 -2.445 -0.467 -0.597
CGE C C C 0.000 -2.915 -1.540 1.193
CGE OAM O O2 -0.500 -1.925 -2.301 1.115
CGE CAA C CH3 0.000 -1.858 -3.535 1.956
CGE HAAB H H 0.000 -1.890 -3.280 2.990
CGE HAAA H H 0.000 -2.679 -4.176 1.739
CGE HAA H H 0.000 -0.954 -4.064 1.765
CGE O O O -0.500 -3.851 -1.812 1.978
CGE N N NT 0.000 -4.381 0.038 0.068
CGE CAL C CH2 0.000 -5.089 -1.114 -0.507
CGE HAL H H 0.000 -5.116 -1.932 0.216
CGE HALA H H 0.000 -4.580 -1.448 -1.414
CGE CAQ C CR5 0.000 -6.511 -0.688 -0.849
CGE CAI C CR15 0.000 -7.557 -1.574 -1.081
CGE HAI H H 0.000 -7.425 -2.648 -1.034
CGE CAR C CR5 0.000 -6.865 0.608 -0.953
CGE CAJ C CH2 0.000 -5.910 1.764 -0.749
CGE HAJ H H 0.000 -6.085 2.228 0.224
CGE HAJA H H 0.000 -6.048 2.509 -1.536
CGE CAK C CH2 0.000 -4.480 1.216 -0.806
CGE HAKA H H 0.000 -3.779 1.982 -0.466
CGE HAK H H 0.000 -4.236 0.932 -1.832
CGE SAN S S2 0.000 -8.570 0.735 -1.354
CGE CAF C CR15 0.000 -8.732 -1.015 -1.364
CGE HAF H H 0.000 -9.647 -1.557 -1.570
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
CGE CL1 n/a CAP START
CGE CAP CL1 CAS .
CGE CAG CAP CAD .
CGE HAG CAG . .
CGE CAD CAG HAD .
CGE HAD CAD . .
CGE CAS CAP CA .
CGE CAH CAS CAE .
CGE HAH CAH . .
CGE CAE CAH HAE .
CGE HAE CAE . .
CGE CA CAS N .
CGE HA CA . .
CGE C CA O .
CGE OAM C CAA .
CGE CAA OAM HAA .
CGE HAAB CAA . .
CGE HAAA CAA . .
CGE HAA CAA . .
CGE O C . .
CGE N CA CAL .
CGE CAL N CAQ .
CGE HAL CAL . .
CGE HALA CAL . .
CGE CAQ CAL CAR .
CGE CAI CAQ HAI .
CGE HAI CAI . .
CGE CAR CAQ SAN .
CGE CAJ CAR CAK .
CGE HAJ CAJ . .
CGE HAJA CAJ . .
CGE CAK CAJ HAK .
CGE HAKA CAK . .
CGE HAK CAK . .
CGE SAN CAR CAF .
CGE CAF SAN HAF .
CGE HAF CAF . END
CGE N CAK . ADD
CGE CAD CAE . ADD
CGE CAF CAI . 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
CGE O C deloc 1.220 0.020
CGE C CA single 1.500 0.020
CGE OAM C deloc 1.454 0.020
CGE N CA single 1.469 0.020
CGE N CAK single 1.469 0.020
CGE CAL N single 1.469 0.020
CGE CAP CL1 single 1.795 0.020
CGE CA CAS single 1.480 0.020
CGE CAA OAM single 1.426 0.020
CGE CAD CAE double 1.390 0.020
CGE CAD CAG single 1.390 0.020
CGE CAE CAH single 1.390 0.020
CGE CAF CAI double 1.380 0.020
CGE CAF SAN single 1.745 0.020
CGE CAG CAP double 1.390 0.020
CGE CAH CAS double 1.390 0.020
CGE CAI CAQ single 1.387 0.020
CGE CAK CAJ single 1.524 0.020
CGE CAJ CAR single 1.510 0.020
CGE CAQ CAL single 1.510 0.020
CGE SAN CAR single 1.745 0.020
CGE CAS CAP single 1.487 0.020
CGE CAR CAQ double 1.490 0.020
CGE HA CA single 1.099 0.020
CGE HAA CAA single 1.059 0.020
CGE HAAA CAA single 1.059 0.020
CGE HAAB CAA single 1.059 0.020
CGE HAD CAD single 1.083 0.020
CGE HAE CAE single 1.083 0.020
CGE HAF CAF single 1.083 0.020
CGE HAG CAG single 1.083 0.020
CGE HAH CAH single 1.083 0.020
CGE HAI CAI single 1.083 0.020
CGE HAJ CAJ single 1.092 0.020
CGE HAJA CAJ single 1.092 0.020
CGE HAK CAK single 1.092 0.020
CGE HAKA CAK single 1.092 0.020
CGE HAL CAL single 1.092 0.020
CGE HALA CAL 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
CGE CL1 CAP CAG 120.000 3.000
CGE CL1 CAP CAS 120.000 3.000
CGE CAG CAP CAS 120.000 3.000
CGE CAP CAG HAG 120.000 3.000
CGE CAP CAG CAD 120.000 3.000
CGE HAG CAG CAD 120.000 3.000
CGE CAG CAD HAD 120.000 3.000
CGE CAG CAD CAE 120.000 3.000
CGE HAD CAD CAE 120.000 3.000
CGE CAP CAS CAH 120.000 3.000
CGE CAP CAS CA 120.000 3.000
CGE CAH CAS CA 120.000 3.000
CGE CAS CAH HAH 120.000 3.000
CGE CAS CAH CAE 120.000 3.000
CGE HAH CAH CAE 120.000 3.000
CGE CAH CAE HAE 120.000 3.000
CGE CAH CAE CAD 120.000 3.000
CGE HAE CAE CAD 120.000 3.000
CGE CAS CA HA 109.470 3.000
CGE CAS CA C 109.500 3.000
CGE CAS CA N 109.500 3.000
CGE HA CA C 108.810 3.000
CGE HA CA N 109.500 3.000
CGE C CA N 109.500 3.000
CGE CA C OAM 120.000 3.000
CGE CA C O 120.500 3.000
CGE OAM C O 119.000 3.000
CGE C OAM CAA 120.000 3.000
CGE OAM CAA HAAB 109.470 3.000
CGE OAM CAA HAAA 109.470 3.000
CGE OAM CAA HAA 109.470 3.000
CGE HAAB CAA HAAA 109.470 3.000
CGE HAAB CAA HAA 109.470 3.000
CGE HAAA CAA HAA 109.470 3.000
CGE CA N CAL 109.470 3.000
CGE CA N CAK 109.470 3.000
CGE CAL N CAK 109.470 3.000
CGE N CAL HAL 109.470 3.000
CGE N CAL HALA 109.470 3.000
CGE N CAL CAQ 109.500 3.000
CGE HAL CAL HALA 107.900 3.000
CGE HAL CAL CAQ 109.470 3.000
CGE HALA CAL CAQ 109.470 3.000
CGE CAL CAQ CAI 126.000 3.000
CGE CAL CAQ CAR 126.000 3.000
CGE CAI CAQ CAR 108.000 3.000
CGE CAQ CAI HAI 126.000 3.000
CGE CAQ CAI CAF 108.000 3.000
CGE HAI CAI CAF 126.000 3.000
CGE CAQ CAR CAJ 126.000 3.000
CGE CAQ CAR SAN 108.000 3.000
CGE CAJ CAR SAN 108.000 3.000
CGE CAR CAJ HAJ 109.470 3.000
CGE CAR CAJ HAJA 109.470 3.000
CGE CAR CAJ CAK 109.470 3.000
CGE HAJ CAJ HAJA 107.900 3.000
CGE HAJ CAJ CAK 109.470 3.000
CGE HAJA CAJ CAK 109.470 3.000
CGE CAJ CAK HAKA 109.470 3.000
CGE CAJ CAK HAK 109.470 3.000
CGE CAJ CAK N 109.470 3.000
CGE HAKA CAK HAK 107.900 3.000
CGE HAKA CAK N 109.470 3.000
CGE HAK CAK N 109.470 3.000
CGE CAR SAN CAF 91.064 3.000
CGE SAN CAF HAF 108.000 3.000
CGE SAN CAF CAI 108.000 3.000
CGE HAF CAF CAI 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
CGE CONST_1 CL1 CAP CAG CAD 180.000 0.000 0
CGE CONST_2 CAP CAG CAD CAE 0.000 0.000 0
CGE CONST_3 CAG CAD CAE CAH 0.000 0.000 0
CGE CONST_4 CL1 CAP CAS CA 0.000 0.000 0
CGE CONST_5 CAP CAS CAH CAE 0.000 0.000 0
CGE CONST_6 CAS CAH CAE CAD 0.000 0.000 0
CGE var_1 CAP CAS CA N -152.887 20.000 1
CGE var_2 CAS CA C O 90.774 20.000 3
CGE var_3 CA C OAM CAA 179.742 20.000 1
CGE var_4 C OAM CAA HAA 179.939 20.000 1
CGE var_5 CAS CA N CAL -173.126 20.000 1
CGE var_6 CA N CAK CAJ -150.000 20.000 1
CGE var_7 CA N CAL CAQ 180.000 20.000 1
CGE var_8 N CAL CAQ CAR 30.000 20.000 2
CGE CONST_7 CAL CAQ CAI CAF 180.000 0.000 0
CGE CONST_8 CAL CAQ CAR SAN 180.000 0.000 0
CGE var_9 CAQ CAR CAJ CAK 30.000 20.000 2
CGE var_10 CAR CAJ CAK N -60.000 20.000 3
CGE CONST_9 CAQ CAR SAN CAF 0.000 0.000 0
CGE CONST_10 CAR SAN CAF CAI 0.000 0.000 0
CGE CONST_11 SAN CAF CAI CAQ 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
CGE chir_01 N CA CAK CAL negativ
CGE chir_02 CA C N CAS 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
CGE plan-1 C 0.020
CGE plan-1 O 0.020
CGE plan-1 CA 0.020
CGE plan-1 OAM 0.020
CGE plan-2 CAD 0.020
CGE plan-2 CAE 0.020
CGE plan-2 CAG 0.020
CGE plan-2 HAD 0.020
CGE plan-2 CAH 0.020
CGE plan-2 CAP 0.020
CGE plan-2 CAS 0.020
CGE plan-2 HAE 0.020
CGE plan-2 HAG 0.020
CGE plan-2 HAH 0.020
CGE plan-2 CL1 0.020
CGE plan-2 CA 0.020
CGE plan-3 CAF 0.020
CGE plan-3 CAI 0.020
CGE plan-3 SAN 0.020
CGE plan-3 HAF 0.020
CGE plan-3 CAQ 0.020
CGE plan-3 CAR 0.020
CGE plan-3 HAI 0.020
CGE plan-3 CAL 0.020
CGE plan-3 CAJ 0.020
# ------------------------------------------------------
|
