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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
MR3 MR3 '1-METHYL-1H-PYRROLE ' non-polymer 13 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MR3
#
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
MR3 CAA C CH3 0.000 0.000 0.000 0.000
MR3 HAA1 H H 0.000 0.781 0.268 -0.658
MR3 HAA2 H H 0.000 0.021 0.620 0.855
MR3 HAA3 H H 0.000 0.101 -1.011 0.286
MR3 NAF N NR5 0.000 -1.266 0.174 -0.676
MR3 CAE C CR15 0.000 -2.491 -0.153 -0.157
MR3 HAE H H 0.000 -2.676 -0.581 0.821
MR3 CAC C CR15 0.000 -3.446 0.160 -1.099
MR3 HAC H H 0.000 -4.516 0.024 -0.998
MR3 CAB C CR15 0.000 -2.771 0.693 -2.224
MR3 HAB H H 0.000 -3.229 1.039 -3.142
MR3 CAD C CR15 0.000 -1.424 0.689 -1.936
MR3 HAD H H 0.000 -0.631 1.033 -2.589
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
MR3 CAA n/a NAF START
MR3 HAA1 CAA . .
MR3 HAA2 CAA . .
MR3 HAA3 CAA . .
MR3 NAF CAA CAE .
MR3 CAE NAF CAC .
MR3 HAE CAE . .
MR3 CAC CAE CAB .
MR3 HAC CAC . .
MR3 CAB CAC CAD .
MR3 HAB CAB . .
MR3 CAD CAB HAD .
MR3 HAD CAD . END
MR3 NAF CAD . 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
MR3 NAF CAA single 1.485 0.020
MR3 HAA1 CAA single 1.059 0.020
MR3 HAA2 CAA single 1.059 0.020
MR3 HAA3 CAA single 1.059 0.020
MR3 NAF CAD single 1.337 0.020
MR3 CAE NAF single 1.337 0.020
MR3 CAD CAB double 1.380 0.020
MR3 HAD CAD single 1.083 0.020
MR3 CAB CAC single 1.380 0.020
MR3 HAB CAB single 1.083 0.020
MR3 CAC CAE double 1.380 0.020
MR3 HAC CAC single 1.083 0.020
MR3 HAE CAE 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
MR3 HAA1 CAA HAA2 109.470 3.000
MR3 HAA1 CAA HAA3 109.470 3.000
MR3 HAA2 CAA HAA3 109.470 3.000
MR3 HAA1 CAA NAF 109.470 3.000
MR3 HAA2 CAA NAF 109.470 3.000
MR3 HAA3 CAA NAF 109.470 3.000
MR3 CAA NAF CAE 126.000 3.000
MR3 CAA NAF CAD 126.000 3.000
MR3 CAE NAF CAD 108.000 3.000
MR3 NAF CAE HAE 126.000 3.000
MR3 NAF CAE CAC 108.000 3.000
MR3 HAE CAE CAC 126.000 3.000
MR3 CAE CAC HAC 126.000 3.000
MR3 CAE CAC CAB 108.000 3.000
MR3 HAC CAC CAB 126.000 3.000
MR3 CAC CAB HAB 126.000 3.000
MR3 CAC CAB CAD 108.000 3.000
MR3 HAB CAB CAD 126.000 3.000
MR3 CAB CAD HAD 126.000 3.000
MR3 CAB CAD NAF 108.000 3.000
MR3 HAD CAD NAF 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
MR3 var_1 HAA3 CAA NAF CAE 55.856 20.000 1
MR3 CONST_1 CAA NAF CAD CAB 180.000 0.000 0
MR3 CONST_2 CAA NAF CAE CAC 180.000 0.000 0
MR3 CONST_3 NAF CAE CAC CAB 0.000 0.000 0
MR3 CONST_4 CAE CAC CAB CAD 0.000 0.000 0
MR3 CONST_5 CAC CAB CAD NAF 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
MR3 plan-1 NAF 0.020
MR3 plan-1 CAA 0.020
MR3 plan-1 CAD 0.020
MR3 plan-1 CAE 0.020
MR3 plan-1 CAB 0.020
MR3 plan-1 CAC 0.020
MR3 plan-1 HAD 0.020
MR3 plan-1 HAB 0.020
MR3 plan-1 HAC 0.020
MR3 plan-1 HAE 0.020
# ------------------------------------------------------
|
