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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
LCE LCE '"(1S,3S,4S,5S)-7,7-dichloro-3-methox' non-polymer 22 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LCE
#
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
LCE CLAH CL CL 0.000 0.000 0.000 0.000
LCE CAT C CT 0.000 -1.678 -0.546 0.366
LCE CLAG CL CL 0.000 -1.739 -1.810 1.649
LCE CAQ C CH1 0.000 -2.664 0.610 0.596
LCE HAQ H H 0.000 -2.946 0.815 1.638
LCE SAM S S2 0.000 -2.320 2.070 -0.467
LCE CAU C C 0.000 -2.487 -0.894 -0.866
LCE OAF O O 0.000 -2.270 -1.481 -1.899
LCE CAS C CH1 0.000 -3.681 -0.192 -0.251
LCE HAS H H 0.000 -4.327 -0.854 0.342
LCE CAR C CH1 0.000 -4.443 0.691 -1.233
LCE HAR H H 0.000 -4.256 0.328 -2.254
LCE CAN C C 0.000 -5.918 0.583 -0.942
LCE OAE O OC -0.500 -6.314 -0.083 0.040
LCE OAD O OC -0.500 -6.746 1.158 -1.682
LCE CAP C CH1 0.000 -4.026 2.172 -1.147
LCE HAP H H 0.000 -4.021 2.635 -2.144
LCE OAK O O2 0.000 -4.884 2.891 -0.259
LCE CAA C CH3 0.000 -4.486 4.244 -0.033
LCE HAAB H H 0.000 -3.515 4.262 0.389
LCE HAAA H H 0.000 -4.479 4.769 -0.953
LCE HAA H H 0.000 -5.168 4.707 0.632
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
LCE CLAH n/a CAT START
LCE CAT CLAH CAU .
LCE CLAG CAT . .
LCE CAQ CAT SAM .
LCE HAQ CAQ . .
LCE SAM CAQ . .
LCE CAU CAT CAS .
LCE OAF CAU . .
LCE CAS CAU CAR .
LCE HAS CAS . .
LCE CAR CAS CAP .
LCE HAR CAR . .
LCE CAN CAR OAD .
LCE OAE CAN . .
LCE OAD CAN . .
LCE CAP CAR OAK .
LCE HAP CAP . .
LCE OAK CAP CAA .
LCE CAA OAK HAA .
LCE HAAB CAA . .
LCE HAAA CAA . .
LCE HAA CAA . END
LCE SAM CAP . ADD
LCE CAQ CAS . 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
LCE CAA OAK single 1.426 0.020
LCE HAA CAA single 1.059 0.020
LCE HAAA CAA single 1.059 0.020
LCE HAAB CAA single 1.059 0.020
LCE OAD CAN deloc 1.250 0.020
LCE OAE CAN deloc 1.250 0.020
LCE OAF CAU double 1.220 0.020
LCE CLAG CAT single 1.790 0.020
LCE CAT CLAH single 1.790 0.020
LCE OAK CAP single 1.426 0.020
LCE SAM CAP single 1.765 0.020
LCE SAM CAQ single 1.765 0.020
LCE CAN CAR single 1.500 0.020
LCE CAP CAR single 1.524 0.020
LCE HAP CAP single 1.099 0.020
LCE CAQ CAS single 1.524 0.020
LCE CAQ CAT single 1.524 0.020
LCE HAQ CAQ single 1.099 0.020
LCE CAR CAS single 1.524 0.020
LCE HAR CAR single 1.099 0.020
LCE CAS CAU single 1.500 0.020
LCE HAS CAS single 1.099 0.020
LCE CAU CAT single 1.507 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
LCE CLAH CAT CLAG 109.500 3.000
LCE CLAH CAT CAQ 109.500 3.000
LCE CLAH CAT CAU 109.500 3.000
LCE CLAG CAT CAQ 109.500 3.000
LCE CLAG CAT CAU 109.500 3.000
LCE CAQ CAT CAU 109.470 3.000
LCE CAT CAQ HAQ 108.340 3.000
LCE CAT CAQ SAM 109.500 3.000
LCE CAT CAQ CAS 111.000 3.000
LCE HAQ CAQ SAM 109.500 3.000
LCE HAQ CAQ CAS 108.340 3.000
LCE SAM CAQ CAS 109.500 3.000
LCE CAQ SAM CAP 94.878 3.000
LCE CAT CAU OAF 120.500 3.000
LCE CAT CAU CAS 120.000 3.000
LCE OAF CAU CAS 120.500 3.000
LCE CAU CAS HAS 108.810 3.000
LCE CAU CAS CAR 109.470 3.000
LCE CAU CAS CAQ 109.470 3.000
LCE HAS CAS CAR 108.340 3.000
LCE HAS CAS CAQ 108.340 3.000
LCE CAR CAS CAQ 111.000 3.000
LCE CAS CAR HAR 108.340 3.000
LCE CAS CAR CAN 109.470 3.000
LCE CAS CAR CAP 111.000 3.000
LCE HAR CAR CAN 108.810 3.000
LCE HAR CAR CAP 108.340 3.000
LCE CAN CAR CAP 109.470 3.000
LCE CAR CAN OAE 118.500 3.000
LCE CAR CAN OAD 118.500 3.000
LCE OAE CAN OAD 123.000 3.000
LCE CAR CAP HAP 108.340 3.000
LCE CAR CAP OAK 109.470 3.000
LCE CAR CAP SAM 109.500 3.000
LCE HAP CAP OAK 109.470 3.000
LCE HAP CAP SAM 109.500 3.000
LCE OAK CAP SAM 109.500 3.000
LCE CAP OAK CAA 111.800 3.000
LCE OAK CAA HAAB 109.470 3.000
LCE OAK CAA HAAA 109.470 3.000
LCE OAK CAA HAA 109.470 3.000
LCE HAAB CAA HAAA 109.470 3.000
LCE HAAB CAA HAA 109.470 3.000
LCE HAAA CAA HAA 109.470 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
LCE var_1 CLAH CAT CAQ SAM 35.314 20.000 1
LCE var_2 CAT CAQ CAS CAU -30.000 20.000 3
LCE var_3 CAT CAQ SAM CAP 120.000 20.000 1
LCE var_4 CAQ SAM CAP CAR -30.000 20.000 1
LCE var_5 CLAH CAT CAU CAS -138.163 20.000 1
LCE var_6 CAT CAU CAS CAR 136.481 20.000 3
LCE var_7 CAU CAS CAR CAP -90.000 20.000 3
LCE var_8 CAS CAR CAN OAD -175.396 20.000 3
LCE var_9 CAS CAR CAP OAK -90.000 20.000 3
LCE var_10 CAR CAP OAK CAA 174.627 20.000 1
LCE var_11 CAP OAK CAA HAA 179.967 20.000 1
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
LCE chir_01 CAP OAK SAM CAR negativ
LCE chir_02 CAQ SAM CAS CAT negativ
LCE chir_03 CAR CAN CAP CAS negativ
LCE chir_04 CAS CAQ CAR CAU negativ
LCE chir_05 CAT CLAG CLAH CAQ 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
LCE plan-1 CAN 0.020
LCE plan-1 OAD 0.020
LCE plan-1 OAE 0.020
LCE plan-1 CAR 0.020
LCE plan-2 CAU 0.020
LCE plan-2 OAF 0.020
LCE plan-2 CAS 0.020
LCE plan-2 CAT 0.020
# ------------------------------------------------------
|
