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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
MR6 MR6 '2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZO' non-polymer 30 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MR6
#
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
MR6 CAB C CH3 0.000 0.000 0.000 0.000
MR6 HAB1 H H 0.000 0.298 -0.193 0.998
MR6 HAB2 H H 0.000 -0.181 -0.917 -0.498
MR6 HAB3 H H 0.000 0.769 0.528 -0.502
MR6 CAM C CR6 0.000 -1.259 0.828 0.002
MR6 CAG C CR16 0.000 -1.178 2.209 0.002
MR6 HAG H H 0.000 -0.208 2.691 0.000
MR6 CAL C CR6 0.000 -2.329 2.976 0.004
MR6 CAA C CH3 0.000 -2.230 4.480 0.004
MR6 HAA3 H H 0.000 -3.068 4.889 0.506
MR6 HAA2 H H 0.000 -1.343 4.775 0.501
MR6 HAA1 H H 0.000 -2.210 4.832 -0.995
MR6 CAI C CR16 0.000 -2.491 0.207 0.006
MR6 HAI H H 0.000 -2.554 -0.874 0.011
MR6 CAN C CR6 0.000 -3.657 0.975 0.004
MR6 CAH C CR16 0.000 -3.567 2.367 0.002
MR6 HAH H H 0.000 -4.467 2.969 0.000
MR6 CAO C CR5 0.000 -4.980 0.316 0.001
MR6 NAJ N NRD5 0.000 -6.130 0.942 0.004
MR6 CAP C CR56 0.000 -7.127 0.021 -0.002
MR6 CAQ C CR56 0.000 -6.512 -1.241 0.000
MR6 OAK O O2 0.000 -5.179 -1.016 0.002
MR6 CAE C CR16 0.000 -8.522 0.110 -0.005
MR6 HAE H H 0.000 -9.005 1.079 -0.007
MR6 CAC C CR16 0.000 -9.279 -1.040 -0.006
MR6 HAC H H 0.000 -10.360 -0.972 -0.008
MR6 CAD C CR16 0.000 -8.667 -2.285 -0.004
MR6 HAD H H 0.000 -9.273 -3.182 -0.005
MR6 CAF C CR16 0.000 -7.291 -2.387 -0.001
MR6 HAF H H 0.000 -6.820 -3.363 0.000
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
MR6 CAB n/a CAM START
MR6 HAB1 CAB . .
MR6 HAB2 CAB . .
MR6 HAB3 CAB . .
MR6 CAM CAB CAI .
MR6 CAG CAM CAL .
MR6 HAG CAG . .
MR6 CAL CAG CAA .
MR6 CAA CAL HAA1 .
MR6 HAA3 CAA . .
MR6 HAA2 CAA . .
MR6 HAA1 CAA . .
MR6 CAI CAM CAN .
MR6 HAI CAI . .
MR6 CAN CAI CAO .
MR6 CAH CAN HAH .
MR6 HAH CAH . .
MR6 CAO CAN NAJ .
MR6 NAJ CAO CAP .
MR6 CAP NAJ CAE .
MR6 CAQ CAP OAK .
MR6 OAK CAQ . .
MR6 CAE CAP CAC .
MR6 HAE CAE . .
MR6 CAC CAE CAD .
MR6 HAC CAC . .
MR6 CAD CAC CAF .
MR6 HAD CAD . .
MR6 CAF CAD HAF .
MR6 HAF CAF . END
MR6 CAL CAH . ADD
MR6 CAO OAK . ADD
MR6 CAQ CAF . 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
MR6 CAA CAL single 1.506 0.020
MR6 HAA1 CAA single 1.059 0.020
MR6 HAA2 CAA single 1.059 0.020
MR6 HAA3 CAA single 1.059 0.020
MR6 CAL CAG double 1.390 0.020
MR6 CAL CAH single 1.390 0.020
MR6 CAH CAN double 1.390 0.020
MR6 HAH CAH single 1.083 0.020
MR6 CAG CAM single 1.390 0.020
MR6 HAG CAG single 1.083 0.020
MR6 CAM CAB single 1.506 0.020
MR6 CAI CAM double 1.390 0.020
MR6 HAB1 CAB single 1.059 0.020
MR6 HAB2 CAB single 1.059 0.020
MR6 HAB3 CAB single 1.059 0.020
MR6 CAN CAI single 1.390 0.020
MR6 HAI CAI single 1.083 0.020
MR6 CAO CAN single 1.490 0.020
MR6 CAO OAK single 1.370 0.020
MR6 NAJ CAO double 1.350 0.020
MR6 OAK CAQ single 1.329 0.020
MR6 CAQ CAP double 1.490 0.020
MR6 CAQ CAF single 1.390 0.020
MR6 CAF CAD double 1.390 0.020
MR6 HAF CAF single 1.083 0.020
MR6 CAD CAC single 1.390 0.020
MR6 HAD CAD single 1.083 0.020
MR6 CAC CAE double 1.390 0.020
MR6 HAC CAC single 1.083 0.020
MR6 CAE CAP single 1.390 0.020
MR6 HAE CAE single 1.083 0.020
MR6 CAP 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
MR6 HAB1 CAB HAB2 109.470 3.000
MR6 HAB1 CAB HAB3 109.470 3.000
MR6 HAB2 CAB HAB3 109.470 3.000
MR6 HAB1 CAB CAM 109.470 3.000
MR6 HAB2 CAB CAM 109.470 3.000
MR6 HAB3 CAB CAM 109.470 3.000
MR6 CAB CAM CAG 120.000 3.000
MR6 CAB CAM CAI 120.000 3.000
MR6 CAG CAM CAI 120.000 3.000
MR6 CAM CAG HAG 120.000 3.000
MR6 CAM CAG CAL 120.000 3.000
MR6 HAG CAG CAL 120.000 3.000
MR6 CAG CAL CAA 120.000 3.000
MR6 CAG CAL CAH 120.000 3.000
MR6 CAA CAL CAH 120.000 3.000
MR6 CAL CAA HAA3 109.470 3.000
MR6 CAL CAA HAA2 109.470 3.000
MR6 CAL CAA HAA1 109.470 3.000
MR6 HAA3 CAA HAA2 109.470 3.000
MR6 HAA3 CAA HAA1 109.470 3.000
MR6 HAA2 CAA HAA1 109.470 3.000
MR6 CAM CAI HAI 120.000 3.000
MR6 CAM CAI CAN 120.000 3.000
MR6 HAI CAI CAN 120.000 3.000
MR6 CAI CAN CAH 120.000 3.000
MR6 CAI CAN CAO 120.000 3.000
MR6 CAH CAN CAO 120.000 3.000
MR6 CAN CAH HAH 120.000 3.000
MR6 CAN CAH CAL 120.000 3.000
MR6 HAH CAH CAL 120.000 3.000
MR6 CAN CAO NAJ 126.000 3.000
MR6 CAN CAO OAK 126.000 3.000
MR6 NAJ CAO OAK 108.000 3.000
MR6 CAO NAJ CAP 108.000 3.000
MR6 NAJ CAP CAQ 108.000 3.000
MR6 NAJ CAP CAE 132.000 3.000
MR6 CAQ CAP CAE 120.000 3.000
MR6 CAP CAQ OAK 120.000 3.000
MR6 CAP CAQ CAF 120.000 3.000
MR6 OAK CAQ CAF 120.000 3.000
MR6 CAQ OAK CAO 120.000 3.000
MR6 CAP CAE HAE 120.000 3.000
MR6 CAP CAE CAC 120.000 3.000
MR6 HAE CAE CAC 120.000 3.000
MR6 CAE CAC HAC 120.000 3.000
MR6 CAE CAC CAD 120.000 3.000
MR6 HAC CAC CAD 120.000 3.000
MR6 CAC CAD HAD 120.000 3.000
MR6 CAC CAD CAF 120.000 3.000
MR6 HAD CAD CAF 120.000 3.000
MR6 CAD CAF HAF 120.000 3.000
MR6 CAD CAF CAQ 120.000 3.000
MR6 HAF CAF CAQ 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
MR6 var_1 HAB3 CAB CAM CAI 150.013 20.000 1
MR6 CONST_1 CAB CAM CAG CAL 180.000 0.000 0
MR6 CONST_2 CAM CAG CAL CAA 180.000 0.000 0
MR6 CONST_3 CAG CAL CAH CAN 0.000 0.000 0
MR6 var_2 CAG CAL CAA HAA1 90.040 20.000 1
MR6 CONST_4 CAB CAM CAI CAN 180.000 0.000 0
MR6 CONST_5 CAM CAI CAN CAO 180.000 0.000 0
MR6 CONST_6 CAI CAN CAH CAL 0.000 0.000 0
MR6 var_3 CAI CAN CAO NAJ 179.682 20.000 1
MR6 CONST_7 CAN CAO OAK CAQ 180.000 0.000 0
MR6 CONST_8 CAN CAO NAJ CAP 180.000 0.000 0
MR6 CONST_9 CAO NAJ CAP CAE 180.000 0.000 0
MR6 CONST_10 NAJ CAP CAQ OAK 0.000 0.000 0
MR6 CONST_11 CAP CAQ CAF CAD 0.000 0.000 0
MR6 CONST_12 CAP CAQ OAK CAO 0.000 0.000 0
MR6 CONST_13 NAJ CAP CAE CAC 180.000 0.000 0
MR6 CONST_14 CAP CAE CAC CAD 0.000 0.000 0
MR6 CONST_15 CAE CAC CAD CAF 0.000 0.000 0
MR6 CONST_16 CAC CAD CAF CAQ 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
MR6 plan-1 CAL 0.020
MR6 plan-1 CAA 0.020
MR6 plan-1 CAH 0.020
MR6 plan-1 CAG 0.020
MR6 plan-1 CAM 0.020
MR6 plan-1 CAI 0.020
MR6 plan-1 CAN 0.020
MR6 plan-1 HAH 0.020
MR6 plan-1 HAG 0.020
MR6 plan-1 CAB 0.020
MR6 plan-1 HAI 0.020
MR6 plan-1 CAO 0.020
MR6 plan-2 CAO 0.020
MR6 plan-2 CAN 0.020
MR6 plan-2 OAK 0.020
MR6 plan-2 NAJ 0.020
MR6 plan-2 CAP 0.020
MR6 plan-2 CAQ 0.020
MR6 plan-2 CAF 0.020
MR6 plan-2 CAD 0.020
MR6 plan-2 CAC 0.020
MR6 plan-2 CAE 0.020
MR6 plan-2 HAF 0.020
MR6 plan-2 HAD 0.020
MR6 plan-2 HAC 0.020
MR6 plan-2 HAE 0.020
# ------------------------------------------------------
|
