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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
MR5 MR5 '4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOP' non-polymer 25 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MR5
#
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
MR5 BR2 BR BR 0.000 0.000 0.000 0.000
MR5 CAM C CR6 0.000 -1.889 0.088 0.003
MR5 CAO C CR6 0.000 -2.639 -1.081 0.002
MR5 OAA O OH1 0.000 -2.013 -2.287 -0.002
MR5 HOAA H H 0.000 -1.866 -2.570 -0.915
MR5 CAL C CR6 0.000 -4.028 -1.021 0.003
MR5 BR1 BR BR 0.000 -5.041 -2.617 0.001
MR5 CAI C CR16 0.000 -2.521 1.314 0.005
MR5 HAI H H 0.000 -1.936 2.226 0.007
MR5 CAN C CR6 0.000 -3.917 1.379 0.006
MR5 CAH C CR16 0.000 -4.666 0.201 0.005
MR5 HAH H H 0.000 -5.748 0.247 0.007
MR5 CAP C CR5 0.000 -4.597 2.690 0.009
MR5 NAJ N NRD5 0.000 -5.895 2.862 0.004
MR5 CAQ C CR56 0.000 -6.158 4.194 0.012
MR5 CAR C CR56 0.000 -4.918 4.851 0.013
MR5 OAK O O2 0.000 -3.973 3.883 0.010
MR5 CAF C CR16 0.000 -7.338 4.944 0.015
MR5 HAF H H 0.000 -8.299 4.445 0.016
MR5 CAD C CR16 0.000 -7.272 6.319 0.017
MR5 HAD H H 0.000 -8.185 6.901 0.018
MR5 CAE C CR16 0.000 -6.044 6.963 0.018
MR5 HAE H H 0.000 -6.005 8.045 0.022
MR5 CAG C CR16 0.000 -4.872 6.236 0.015
MR5 HAG H H 0.000 -3.917 6.747 0.015
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
MR5 BR2 n/a CAM START
MR5 CAM BR2 CAI .
MR5 CAO CAM CAL .
MR5 OAA CAO HOAA .
MR5 HOAA OAA . .
MR5 CAL CAO BR1 .
MR5 BR1 CAL . .
MR5 CAI CAM CAN .
MR5 HAI CAI . .
MR5 CAN CAI CAP .
MR5 CAH CAN HAH .
MR5 HAH CAH . .
MR5 CAP CAN NAJ .
MR5 NAJ CAP CAQ .
MR5 CAQ NAJ CAF .
MR5 CAR CAQ OAK .
MR5 OAK CAR . .
MR5 CAF CAQ CAD .
MR5 HAF CAF . .
MR5 CAD CAF CAE .
MR5 HAD CAD . .
MR5 CAE CAD CAG .
MR5 HAE CAE . .
MR5 CAG CAE HAG .
MR5 HAG CAG . END
MR5 CAH CAL . ADD
MR5 CAP OAK . ADD
MR5 CAR CAG . 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
MR5 CAH CAL single 1.390 0.020
MR5 CAH CAN double 1.390 0.020
MR5 HAH CAH single 1.083 0.020
MR5 BR1 CAL single 1.890 0.020
MR5 CAL CAO double 1.487 0.020
MR5 OAA CAO single 1.362 0.020
MR5 CAO CAM single 1.487 0.020
MR5 HOAA OAA single 0.967 0.020
MR5 CAM BR2 single 1.890 0.020
MR5 CAI CAM double 1.390 0.020
MR5 CAN CAI single 1.390 0.020
MR5 HAI CAI single 1.083 0.020
MR5 CAP CAN single 1.490 0.020
MR5 CAP OAK single 1.370 0.020
MR5 NAJ CAP double 1.350 0.020
MR5 OAK CAR single 1.329 0.020
MR5 CAR CAQ double 1.490 0.020
MR5 CAR CAG single 1.390 0.020
MR5 CAG CAE double 1.390 0.020
MR5 HAG CAG single 1.083 0.020
MR5 CAE CAD single 1.390 0.020
MR5 HAE CAE single 1.083 0.020
MR5 CAD CAF double 1.390 0.020
MR5 HAD CAD single 1.083 0.020
MR5 CAF CAQ single 1.390 0.020
MR5 HAF CAF single 1.083 0.020
MR5 CAQ NAJ single 1.350 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
MR5 BR2 CAM CAO 120.000 3.000
MR5 BR2 CAM CAI 120.000 3.000
MR5 CAO CAM CAI 120.000 3.000
MR5 CAM CAO OAA 120.000 3.000
MR5 CAM CAO CAL 120.000 3.000
MR5 OAA CAO CAL 120.000 3.000
MR5 CAO OAA HOAA 109.470 3.000
MR5 CAO CAL BR1 120.000 3.000
MR5 CAO CAL CAH 120.000 3.000
MR5 BR1 CAL CAH 120.000 3.000
MR5 CAM CAI HAI 120.000 3.000
MR5 CAM CAI CAN 120.000 3.000
MR5 HAI CAI CAN 120.000 3.000
MR5 CAI CAN CAH 120.000 3.000
MR5 CAI CAN CAP 120.000 3.000
MR5 CAH CAN CAP 120.000 3.000
MR5 CAN CAH HAH 120.000 3.000
MR5 CAN CAH CAL 120.000 3.000
MR5 HAH CAH CAL 120.000 3.000
MR5 CAN CAP NAJ 126.000 3.000
MR5 CAN CAP OAK 126.000 3.000
MR5 NAJ CAP OAK 108.000 3.000
MR5 CAP NAJ CAQ 108.000 3.000
MR5 NAJ CAQ CAR 108.000 3.000
MR5 NAJ CAQ CAF 132.000 3.000
MR5 CAR CAQ CAF 120.000 3.000
MR5 CAQ CAR OAK 120.000 3.000
MR5 CAQ CAR CAG 120.000 3.000
MR5 OAK CAR CAG 120.000 3.000
MR5 CAR OAK CAP 120.000 3.000
MR5 CAQ CAF HAF 120.000 3.000
MR5 CAQ CAF CAD 120.000 3.000
MR5 HAF CAF CAD 120.000 3.000
MR5 CAF CAD HAD 120.000 3.000
MR5 CAF CAD CAE 120.000 3.000
MR5 HAD CAD CAE 120.000 3.000
MR5 CAD CAE HAE 120.000 3.000
MR5 CAD CAE CAG 120.000 3.000
MR5 HAE CAE CAG 120.000 3.000
MR5 CAE CAG HAG 120.000 3.000
MR5 CAE CAG CAR 120.000 3.000
MR5 HAG CAG CAR 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
MR5 CONST_1 BR2 CAM CAO CAL 180.000 0.000 0
MR5 var_1 CAM CAO OAA HOAA -89.963 20.000 1
MR5 CONST_2 CAM CAO CAL BR1 180.000 0.000 0
MR5 CONST_3 BR2 CAM CAI CAN 180.000 0.000 0
MR5 CONST_4 CAM CAI CAN CAP 180.000 0.000 0
MR5 CONST_5 CAI CAN CAH CAL 0.000 0.000 0
MR5 CONST_6 CAN CAH CAL CAO 0.000 0.000 0
MR5 var_2 CAI CAN CAP NAJ 179.678 20.000 1
MR5 CONST_7 CAN CAP OAK CAR 180.000 0.000 0
MR5 CONST_8 CAN CAP NAJ CAQ 180.000 0.000 0
MR5 CONST_9 CAP NAJ CAQ CAF 180.000 0.000 0
MR5 CONST_10 NAJ CAQ CAR OAK 0.000 0.000 0
MR5 CONST_11 CAQ CAR CAG CAE 0.000 0.000 0
MR5 CONST_12 CAQ CAR OAK CAP 0.000 0.000 0
MR5 CONST_13 NAJ CAQ CAF CAD 180.000 0.000 0
MR5 CONST_14 CAQ CAF CAD CAE 0.000 0.000 0
MR5 CONST_15 CAF CAD CAE CAG 0.000 0.000 0
MR5 CONST_16 CAD CAE CAG CAR 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
MR5 plan-1 CAH 0.020
MR5 plan-1 CAL 0.020
MR5 plan-1 CAN 0.020
MR5 plan-1 HAH 0.020
MR5 plan-1 CAO 0.020
MR5 plan-1 CAM 0.020
MR5 plan-1 CAI 0.020
MR5 plan-1 BR1 0.020
MR5 plan-1 OAA 0.020
MR5 plan-1 BR2 0.020
MR5 plan-1 HAI 0.020
MR5 plan-1 CAP 0.020
MR5 plan-2 CAP 0.020
MR5 plan-2 CAN 0.020
MR5 plan-2 OAK 0.020
MR5 plan-2 NAJ 0.020
MR5 plan-2 CAQ 0.020
MR5 plan-2 CAR 0.020
MR5 plan-2 CAG 0.020
MR5 plan-2 CAE 0.020
MR5 plan-2 CAD 0.020
MR5 plan-2 CAF 0.020
MR5 plan-2 HAG 0.020
MR5 plan-2 HAE 0.020
MR5 plan-2 HAD 0.020
MR5 plan-2 HAF 0.020
# ------------------------------------------------------
|
